Entering Gaussian System, Link 0=g09 Input=CHD_MA_Exo_TS_AM1_IRC.com Output=CHD_MA_Exo_TS_AM1_IRC.log Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tam10/Documents/CompLab/DA/Gau-22140.inp" -scrdir="/Users/tam10/Documents/CompLab/DA/" Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 22141. 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: EM64M-G09RevD.01 24-Apr-2013 2-Dec-2015 ****************************************** %oldchk=CHD_MA_Exo_TS_AM1.chk %chk=CHD_MA_Exo_TS_AM1_IRC.chk Copying data from "CHD_MA_Exo_TS_AM1.chk" to current chk file "CHD_MA_Exo_TS_AM1_IRC.chk". ---------------------------------------------------------------------- # irc=(maxpoints=20,calcall) am1 geom=allcheck guess=read gfprint pop= (always,full) ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,29=7,38=1,42=20,44=3,71=1/1,23; 2/12=2,29=1,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=700000,71=2,116=-2,140=1/1,2,3; 4/5=1,35=1/1; 5/5=2,35=1,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=20,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,14=-2,16=1,25=1,41=700000,71=2,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=20,44=3,71=1/23(-9); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; Structure from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4003538207,-1.3559426919,0.1488707659 C,0,-2.3337420607,-0.6985785509,-0.6517137801 C,0,-2.3343072852,0.698196811,-0.6505761101 C,0,-1.4015140303,1.3550530978,0.1511238924 C,0,-1.0012495613,0.7596848486,1.4567765463 C,0,-1.0006739875,-0.7623935856,1.4555280879 H,0,-2.9392912677,-1.2545197573,-1.3818594409 H,0,-1.730451764,-1.1328283187,2.2291224722 H,0,-1.2428865997,2.4410553318,0.0491750068 H,0,-1.7311334515,1.1283666098,2.2311094181 H,0,-1.2406517312,-2.4416153702,0.0451037723 H,0,-2.9402822661,1.2548276714,-1.3798430575 C,0,0.2665562308,-0.703792381,-1.078527236 H,0,-0.0884222121,-1.3452149742,-1.8886468858 C,0,0.2659676219,0.7063138161,-1.077402224 H,0,-0.0895939758,1.3487144682,-1.8864913208 C,0,1.396650535,-1.1387555751,-0.2133899921 C,0,1.3957613782,1.1408748251,-0.2116867821 O,0,1.8550169408,2.2197583916,0.1271283018 O,0,1.8567196479,-2.2177912869,0.1238365302 O,0,2.046540227,0.0009230905,0.3021823115 H,0,0.0082586523,1.1446746235,1.7667224945 H,0,0.00911978,-1.1471870935,1.7648412292 Recover connectivity data from disk. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 20 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400354 -1.355943 0.148871 2 6 0 -2.333742 -0.698579 -0.651714 3 6 0 -2.334307 0.698197 -0.650576 4 6 0 -1.401514 1.355053 0.151124 5 6 0 -1.001250 0.759685 1.456777 6 6 0 -1.000674 -0.762394 1.455528 7 1 0 -2.939291 -1.254520 -1.381859 8 1 0 -1.730452 -1.132828 2.229122 9 1 0 -1.242887 2.441055 0.049175 10 1 0 -1.731133 1.128367 2.231109 11 1 0 -1.240652 -2.441615 0.045104 12 1 0 -2.940282 1.254828 -1.379843 13 6 0 0.266556 -0.703792 -1.078527 14 1 0 -0.088422 -1.345215 -1.888647 15 6 0 0.265968 0.706314 -1.077402 16 1 0 -0.089594 1.348714 -1.886491 17 6 0 1.396651 -1.138756 -0.213390 18 6 0 1.395761 1.140875 -0.211687 19 8 0 1.855017 2.219758 0.127128 20 8 0 1.856720 -2.217791 0.123837 21 8 0 2.046540 0.000923 0.302182 22 1 0 0.008259 1.144675 1.766722 23 1 0 0.009120 -1.147187 1.764841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394373 0.000000 3 C 2.393924 1.396776 0.000000 4 C 2.710997 2.393951 1.394377 0.000000 5 C 2.519083 2.889256 2.494345 1.489766 0.000000 6 C 1.489764 2.494316 2.889217 2.519072 1.522079 7 H 2.172959 1.099488 2.171148 3.394800 3.983827 8 H 2.118063 2.975189 3.465539 3.258195 2.170221 9 H 3.801569 3.396838 2.172189 1.102251 2.206068 10 H 3.258362 3.465766 2.975395 2.118107 1.126165 11 H 1.102251 2.172229 3.396833 3.801553 3.506916 12 H 3.394771 2.171142 1.099488 2.172950 3.471516 13 C 2.170344 2.635099 2.985499 2.921189 3.190119 14 H 2.423377 2.643786 3.279078 3.629920 4.056564 15 C 2.921177 2.985536 2.635086 2.170400 2.833858 16 H 3.629871 3.279068 2.643747 2.423438 3.515041 17 C 2.828716 3.781760 4.181575 3.765857 3.484746 18 C 3.765947 4.181675 3.781799 2.828825 2.945291 19 O 4.835654 5.164203 4.524424 3.369464 3.472469 20 O 3.369264 4.524318 5.164050 4.835499 4.337059 21 O 3.707515 4.537190 4.537154 3.707501 3.346316 22 H 3.294650 3.838148 3.395628 2.154502 1.124006 23 H 2.154427 3.395584 3.838142 3.294720 2.179888 6 7 8 9 10 6 C 0.000000 7 H 3.471483 0.000000 8 H 1.126164 3.809894 0.000000 9 H 3.506933 4.310792 4.214562 0.000000 10 H 2.170270 4.493477 2.261196 2.592754 0.000000 11 H 2.206053 2.516107 2.592830 4.882673 4.214732 12 H 3.983791 2.509348 4.493242 2.516025 3.810120 13 C 2.833857 3.266920 3.887500 3.666087 4.277998 14 H 3.515024 2.896984 4.438175 4.407242 5.078336 15 C 3.190175 3.769781 4.277995 2.560302 3.887517 16 H 4.056592 3.892590 5.078262 2.504016 4.438225 17 C 2.945183 4.492117 3.967956 4.455462 4.571483 18 C 3.484959 5.089195 4.571705 2.953131 3.967982 19 O 4.337378 6.110077 5.339832 3.106776 4.298645 20 O 3.472216 5.118274 4.298508 5.596247 5.339481 21 O 3.346397 5.410236 4.389095 4.103485 4.388930 22 H 2.179839 4.935357 2.902404 2.489164 1.800391 23 H 1.124021 4.313511 1.800520 4.169714 2.902418 11 12 13 14 15 11 H 0.000000 12 H 4.310790 0.000000 13 C 2.560127 3.769721 0.000000 14 H 2.503821 3.892584 1.092578 0.000000 15 C 3.665976 3.266860 1.410107 2.234386 0.000000 16 H 4.407107 2.896883 2.234375 2.693931 1.092579 17 C 2.952901 5.089090 1.488210 2.248233 2.330073 18 C 4.455429 4.492087 2.330089 3.345988 1.488200 19 O 5.596275 5.118295 3.538921 4.533138 2.503295 20 O 3.106446 6.109940 2.503296 2.931733 3.538906 21 O 4.103378 5.410165 2.360366 3.342138 2.360353 22 H 4.169559 4.313572 3.402792 4.423870 2.889225 23 H 2.488970 4.935351 2.889224 3.660151 3.402908 16 17 18 19 20 16 H 0.000000 17 C 3.345997 0.000000 18 C 2.248210 2.279631 0.000000 19 O 2.931705 3.406709 1.220533 0.000000 20 O 4.533158 1.220534 3.406713 4.437551 0.000000 21 O 3.342141 1.409624 1.409633 2.233955 2.233950 22 H 3.660216 3.326038 2.416461 2.693435 4.173974 23 H 4.423969 2.416343 3.326359 4.174418 2.693087 21 22 23 21 O 0.000000 22 H 2.758195 0.000000 23 H 2.758371 2.291863 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200898 0.8808130 0.6753865 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.646285210270 -2.562360339651 0.281324976774 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 C2 Shell 2 SP 6 bf 5 - 8 -4.410133359474 -1.320122143475 -1.231560561442 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 C3 Shell 3 SP 6 bf 9 - 12 -4.411201478953 1.319400759613 -1.229410676642 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 C4 Shell 4 SP 6 bf 13 - 16 -2.648477688747 2.560679250283 0.285582768862 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 C5 Shell 5 SP 6 bf 17 - 20 -1.892087461603 1.435596311111 2.752908709331 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 C6 Shell 6 SP 6 bf 21 - 24 -1.890999784686 -1.440715082328 2.750549464896 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 H7 Shell 7 S 6 bf 25 - 25 -5.554455520651 -2.370698769671 -2.611335897414 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 H8 Shell 8 S 6 bf 26 - 26 -3.270079920101 -2.140735277960 4.212430989163 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 H9 Shell 9 S 6 bf 27 - 27 -2.348715287754 4.612926052349 0.092927295388 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 H10 Shell 10 S 6 bf 28 - 28 -3.271368122891 2.132303870078 4.216185772691 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 29 - 29 -2.344491998343 -4.613984371451 0.085233777162 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 H12 Shell 12 S 6 bf 30 - 30 -5.556328236328 2.371280642819 -2.607525485051 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 C13 Shell 13 SP 6 bf 31 - 34 0.503718275220 -1.329974854440 -2.038121102821 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 H14 Shell 14 S 6 bf 35 - 35 -0.167093764895 -2.542087891005 -3.569025375856 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 36 - 39 0.502605965543 1.334739676239 -2.035995138230 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 40 - 40 -0.169308077502 2.548700976396 -3.564951948409 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 41 - 44 2.639287014550 -2.151936169278 -0.403248644538 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 C18 Shell 18 SP 6 bf 45 - 48 2.637606751569 2.155940971300 -0.400030044155 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 O19 Shell 19 SP 6 bf 49 - 52 3.505473989944 4.194735441340 0.240237674214 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 O20 Shell 20 SP 6 bf 53 - 56 3.508691640040 -4.191018152189 0.234017127362 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 O21 Shell 21 SP 6 bf 57 - 60 3.867400549046 0.001744388316 0.571041810970 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 H22 Shell 22 S 6 bf 61 - 61 0.015606591160 2.163121549772 3.338621667460 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 H23 Shell 23 S 6 bf 62 - 62 0.017233886666 -2.167869429965 3.335066591281 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 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5568383290 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.056301 0.000470 0.039170 Rot= 0.999998 -0.000370 0.001800 -0.000248 Ang= -0.21 deg. 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) = -0.504198440426E-01 A.U. after 2 cycles NFock= 1 Conv=0.91D-09 -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 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= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=6.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.39D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.68D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.05D-07 Max=5.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=7.64D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.72D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.55555 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 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 -- -1.55555 -1.45667 -1.44457 -1.36912 -1.23238 1 1 C 1S 0.15882 0.32833 0.02930 0.04130 -0.06106 2 1PX 0.00918 -0.03559 0.00918 -0.00896 0.03866 3 1PY 0.04355 0.09157 -0.00107 0.00708 -0.01822 4 1PZ -0.00182 0.00630 -0.00082 0.00637 -0.06203 5 2 C 1S 0.13696 0.34565 0.00918 0.04427 -0.05554 6 1PX 0.03822 0.06805 0.00475 0.00446 0.01102 7 1PY 0.02055 0.05534 -0.00572 0.00645 -0.01003 8 1PZ 0.02417 0.05999 0.00219 0.00926 -0.03135 9 3 C 1S 0.13696 0.34564 -0.00933 0.04426 -0.05555 10 1PX 0.03823 0.06809 -0.00477 0.00447 0.01101 11 1PY -0.02056 -0.05539 -0.00570 -0.00647 0.01009 12 1PZ 0.02414 0.05990 -0.00222 0.00925 -0.03134 13 4 C 1S 0.15882 0.32831 -0.02943 0.04129 -0.06109 14 1PX 0.00921 -0.03551 -0.00916 -0.00895 0.03863 15 1PY -0.04354 -0.09161 -0.00104 -0.00710 0.01835 16 1PZ -0.00189 0.00615 0.00082 0.00635 -0.06200 17 5 C 1S 0.14550 0.29657 -0.01743 0.04392 -0.18412 18 1PX 0.00100 -0.03267 -0.00404 -0.00627 0.02034 19 1PY -0.01971 -0.04299 -0.00900 -0.00424 0.03335 20 1PZ -0.03935 -0.07041 0.00613 -0.00611 -0.00327 21 6 C 1S 0.14550 0.29658 0.01731 0.04393 -0.18411 22 1PX 0.00099 -0.03270 0.00407 -0.00627 0.02037 23 1PY 0.01977 0.04307 -0.00901 0.00424 -0.03334 24 1PZ -0.03932 -0.07035 -0.00612 -0.00610 -0.00332 25 7 H 1S 0.03400 0.08966 0.00312 0.01203 -0.01242 26 8 H 1S 0.04081 0.09351 0.00486 0.01565 -0.07087 27 9 H 1S 0.04654 0.08599 -0.01502 0.01391 -0.00851 28 10 H 1S 0.04080 0.09350 -0.00490 0.01565 -0.07087 29 11 H 1S 0.04655 0.08600 0.01499 0.01392 -0.00849 30 12 H 1S 0.03400 0.08966 -0.00315 0.01203 -0.01243 31 13 C 1S 0.27311 0.05627 0.06787 -0.09398 0.48718 32 1PX 0.05285 -0.06864 0.03162 -0.02318 0.03961 33 1PY 0.05237 0.01352 -0.04505 -0.05797 0.11732 34 1PZ 0.06061 0.00213 0.02510 -0.00891 -0.00333 35 14 H 1S 0.07163 0.03082 0.02592 -0.01434 0.15379 36 15 C 1S 0.27310 0.05624 -0.06790 -0.09398 0.48717 37 1PX 0.05290 -0.06864 -0.03156 -0.02323 0.03971 38 1PY -0.05243 -0.01360 -0.04503 0.05796 -0.11728 39 1PZ 0.06052 0.00209 -0.02516 -0.00882 -0.00352 40 16 H 1S 0.07163 0.03080 -0.02593 -0.01434 0.15379 41 17 C 1S 0.37145 -0.16126 0.33441 0.05818 0.08511 42 1PX 0.02012 -0.07433 0.07358 0.03925 -0.16290 43 1PY 0.06832 0.00102 -0.17589 -0.29555 -0.00660 44 1PZ 0.02477 -0.03786 0.05577 0.02943 -0.13870 45 18 C 1S 0.37144 -0.16139 -0.33436 0.05818 0.08511 46 1PX 0.02017 -0.07435 -0.07342 0.03902 -0.16291 47 1PY -0.06834 -0.00109 -0.17586 0.29553 0.00668 48 1PZ 0.02467 -0.03788 -0.05602 0.02987 -0.13869 49 19 O 1S 0.22133 -0.18472 -0.54540 0.50953 -0.06029 50 1PX -0.03575 0.01468 0.06970 -0.05898 -0.02646 51 1PY -0.09493 0.06421 0.15912 -0.09966 0.01852 52 1PZ -0.02372 0.01553 0.05045 -0.04255 -0.02499 53 20 O 1S 0.22134 -0.18450 0.54547 0.50953 -0.06029 54 1PX -0.03582 0.01470 -0.06982 -0.05906 -0.02644 55 1PY 0.09494 -0.06416 0.15917 0.09968 -0.01851 56 1PZ -0.02358 0.01541 -0.05022 -0.04241 -0.02502 57 21 O 1S 0.48285 -0.29350 0.00005 -0.46088 -0.46406 58 1PX -0.11843 0.04243 0.00004 0.08608 -0.01286 59 1PY 0.00002 -0.00004 -0.12223 -0.00002 0.00001 60 1PZ -0.08933 0.04159 -0.00010 0.06794 -0.01597 61 22 H 1S 0.05888 0.07906 -0.01737 0.01415 -0.05512 62 23 H 1S 0.05888 0.07907 0.01735 0.01416 -0.05511 6 7 8 9 10 O O O O O Eigenvalues -- -1.19012 -1.18108 -0.97164 -0.89235 -0.86947 1 1 C 1S 0.02153 -0.48296 0.08467 0.03542 0.39326 2 1PX -0.11576 0.02885 -0.06306 -0.15039 0.02187 3 1PY 0.01745 -0.00498 0.00393 0.00437 -0.10849 4 1PZ -0.16459 -0.00793 0.02490 -0.26085 -0.01719 5 2 C 1S 0.42659 -0.24612 0.07554 0.29955 -0.21353 6 1PX -0.00270 -0.07632 0.00459 0.02645 0.16731 7 1PY 0.09927 0.14730 -0.04463 -0.17316 -0.22328 8 1PZ -0.02606 -0.06436 0.02301 -0.01150 0.13368 9 3 C 1S 0.42658 0.24615 -0.07553 -0.29948 -0.21359 10 1PX -0.00263 0.07620 -0.00456 -0.02635 0.16711 11 1PY -0.09924 0.14726 -0.04461 -0.17327 0.22316 12 1PZ -0.02623 0.06460 -0.02309 0.01118 0.13405 13 4 C 1S 0.02151 0.48297 -0.08469 -0.03551 0.39326 14 1PX -0.11574 -0.02885 0.06305 0.15038 0.02180 15 1PY -0.01728 -0.00502 0.00402 0.00404 0.10853 16 1PZ -0.16462 0.00791 -0.02489 0.26085 -0.01694 17 5 C 1S -0.41531 0.24676 -0.05588 0.37847 -0.17214 18 1PX -0.02431 -0.02855 0.02446 0.01373 -0.04383 19 1PY 0.07959 0.12412 -0.02776 0.17813 0.15672 20 1PZ -0.02800 -0.08478 0.00871 0.01180 -0.17747 21 6 C 1S -0.41529 -0.24678 0.05590 -0.37843 -0.17223 22 1PX -0.02425 0.02844 -0.02444 -0.01386 -0.04370 23 1PY -0.07957 0.12401 -0.02775 0.17817 -0.15642 24 1PZ -0.02813 0.08499 -0.00874 -0.01145 -0.17773 25 7 H 1S 0.15063 -0.09045 0.03213 0.16579 -0.12565 26 8 H 1S -0.14608 -0.09324 0.03098 -0.17952 -0.09281 27 9 H 1S -0.00030 0.18257 -0.02196 -0.01380 0.22346 28 10 H 1S -0.14609 0.09323 -0.03097 0.17956 -0.09277 29 11 H 1S -0.00030 -0.18257 0.02194 0.01375 0.22346 30 12 H 1S 0.15062 0.09047 -0.03212 -0.16575 -0.12569 31 13 C 1S -0.06305 -0.10675 -0.32419 0.06516 -0.00555 32 1PX -0.02999 0.02446 -0.09605 -0.01919 -0.08782 33 1PY -0.01493 0.05916 0.16921 -0.03749 -0.03626 34 1PZ -0.02252 -0.02546 -0.04793 -0.02046 0.00644 35 14 H 1S -0.00318 -0.05878 -0.14623 0.05727 0.02582 36 15 C 1S -0.06305 0.10678 0.32418 -0.06515 -0.00560 37 1PX -0.03000 -0.02451 0.09593 0.01924 -0.08783 38 1PY 0.01494 0.05908 0.16922 -0.03752 0.03614 39 1PZ -0.02249 0.02556 0.04819 0.02039 0.00651 40 16 H 1S -0.00318 0.05878 0.14623 -0.05727 0.02578 41 17 C 1S -0.02016 -0.03624 -0.37412 -0.02216 -0.06237 42 1PX 0.04995 0.05215 0.09573 -0.01748 0.00980 43 1PY -0.00343 -0.02187 -0.11169 -0.01950 -0.02105 44 1PZ 0.01795 0.01878 0.07727 -0.04031 0.02791 45 18 C 1S -0.02016 0.03624 0.37413 0.02217 -0.06231 46 1PX 0.04995 -0.05214 -0.09565 0.01750 0.00983 47 1PY 0.00344 -0.02188 -0.11165 -0.01955 0.02097 48 1PZ 0.01796 -0.01881 -0.07743 0.04027 0.02798 49 19 O 1S 0.03389 -0.07895 -0.30167 -0.02812 0.02531 50 1PX 0.01028 -0.01048 -0.05638 -0.00150 0.00468 51 1PY -0.00548 0.00664 -0.09872 -0.02100 0.01800 52 1PZ -0.00040 -0.00001 -0.04497 0.01644 0.01190 53 20 O 1S 0.03390 0.07896 0.30166 0.02813 0.02536 54 1PX 0.01027 0.01047 0.05645 0.00152 0.00469 55 1PY 0.00549 0.00665 -0.09874 -0.02098 -0.01806 56 1PZ -0.00040 0.00001 0.04482 -0.01648 0.01186 57 21 O 1S 0.11739 -0.00002 0.00000 -0.00001 0.08630 58 1PX 0.01337 0.00000 -0.00010 -0.00003 0.04377 59 1PY 0.00001 0.00519 0.25584 0.06210 0.00005 60 1PZ -0.00339 0.00000 0.00019 0.00004 0.04053 61 22 H 1S -0.15777 0.09052 -0.00599 0.19075 -0.08906 62 23 H 1S -0.15775 -0.09053 0.00600 -0.19073 -0.08909 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 -0.02377 0.07062 -0.00700 -0.01992 -0.03477 2 1PX 0.08527 -0.02146 0.04494 -0.08635 0.11287 3 1PY -0.01220 -0.03849 -0.18850 0.22579 0.16959 4 1PZ 0.01136 0.02179 -0.05268 0.03287 -0.03733 5 2 C 1S -0.10226 0.01912 0.01767 -0.03327 -0.01500 6 1PX 0.00789 -0.02129 -0.09219 0.14078 0.12348 7 1PY 0.05881 -0.02629 -0.09842 0.10542 0.15109 8 1PZ -0.01244 0.03315 -0.16518 0.20145 0.02699 9 3 C 1S 0.10230 0.01911 0.01773 -0.03336 -0.01480 10 1PX -0.00797 -0.02131 -0.09230 0.14091 0.12352 11 1PY 0.05873 0.02621 0.09864 -0.10568 -0.15094 12 1PZ 0.01251 0.03320 -0.16504 0.20132 0.02667 13 4 C 1S 0.02370 0.07063 -0.00706 -0.01982 -0.03498 14 1PX -0.08525 -0.02149 0.04473 -0.08610 0.11292 15 1PY -0.01227 0.03844 0.18858 -0.22586 -0.16958 16 1PZ -0.01138 0.02186 -0.05237 0.03251 -0.03761 17 5 C 1S -0.01832 -0.04346 0.02619 0.00192 -0.02443 18 1PX -0.01267 0.00182 0.07347 -0.17715 0.16134 19 1PY -0.00937 0.04867 0.06247 -0.11579 -0.07187 20 1PZ 0.00197 -0.03924 0.13244 -0.08179 -0.13709 21 6 C 1S 0.01835 -0.04347 0.02615 0.00200 -0.02461 22 1PX 0.01269 0.00186 0.07353 -0.17724 0.16128 23 1PY -0.00933 -0.04860 -0.06261 0.11577 0.07227 24 1PZ -0.00194 -0.03932 0.13229 -0.08153 -0.13709 25 7 H 1S -0.05688 0.00927 0.14424 -0.18818 -0.11488 26 8 H 1S 0.00380 -0.02461 0.05601 0.01099 -0.16355 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0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.23801 42 1PX 0.00000 0.81492 43 1PY 0.00000 0.00000 0.83823 44 1PZ 0.00000 0.00000 0.00000 0.78616 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.23801 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.81487 47 1PY 0.00000 0.83820 48 1PZ 0.00000 0.00000 0.78623 49 19 O 1S 0.00000 0.00000 0.00000 1.91063 50 1PX 0.00000 0.00000 0.00000 0.00000 1.58550 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.25769 52 1PZ 0.00000 1.50942 53 20 O 1S 0.00000 0.00000 1.91063 54 1PX 0.00000 0.00000 0.00000 1.58511 55 1PY 0.00000 0.00000 0.00000 0.00000 1.25752 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.50999 57 21 O 1S 0.00000 1.88356 58 1PX 0.00000 0.00000 1.53923 59 1PY 0.00000 0.00000 0.00000 1.19062 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.65112 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.89251 62 23 H 1S 0.00000 0.89251 Gross orbital populations: 1 1 1 C 1S 1.24748 2 1PX 0.90284 3 1PY 0.99778 4 1PZ 0.93261 5 2 C 1S 1.22226 6 1PX 0.96461 7 1PY 0.94532 8 1PZ 1.01678 9 3 C 1S 1.22227 10 1PX 0.96466 11 1PY 0.94531 12 1PZ 1.01674 13 4 C 1S 1.24748 14 1PX 0.90282 15 1PY 0.99786 16 1PZ 0.93254 17 5 C 1S 1.21364 18 1PX 1.03880 19 1PY 0.94814 20 1PZ 0.95092 21 6 C 1S 1.21365 22 1PX 1.03881 23 1PY 0.94822 24 1PZ 0.95083 25 7 H 1S 0.85992 26 8 H 1S 0.89710 27 9 H 1S 0.86189 28 10 H 1S 0.89710 29 11 H 1S 0.86189 30 12 H 1S 0.85992 31 13 C 1S 1.24874 32 1PX 0.97923 33 1PY 0.95408 34 1PZ 1.02312 35 14 H 1S 0.82938 36 15 C 1S 1.24874 37 1PX 0.97929 38 1PY 0.95408 39 1PZ 1.02307 40 16 H 1S 0.82938 41 17 C 1S 1.23801 42 1PX 0.81492 43 1PY 0.83823 44 1PZ 0.78616 45 18 C 1S 1.23801 46 1PX 0.81487 47 1PY 0.83820 48 1PZ 0.78623 49 19 O 1S 1.91063 50 1PX 1.58550 51 1PY 1.25769 52 1PZ 1.50942 53 20 O 1S 1.91063 54 1PX 1.58511 55 1PY 1.25752 56 1PZ 1.50999 57 21 O 1S 1.88356 58 1PX 1.53923 59 1PY 1.19062 60 1PZ 1.65112 61 22 H 1S 0.89251 62 23 H 1S 0.89251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080720 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148968 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148972 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080704 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151509 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151508 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859923 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861891 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897102 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861888 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859924 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.205178 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.829378 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205189 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829383 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677304 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677299 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.263250 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263259 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264532 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892514 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892506 Mulliken charges: 1 1 C -0.080720 2 C -0.148968 3 C -0.148972 4 C -0.080704 5 C -0.151509 6 C -0.151508 7 H 0.140077 8 H 0.102900 9 H 0.138109 10 H 0.102898 11 H 0.138112 12 H 0.140076 13 C -0.205178 14 H 0.170622 15 C -0.205189 16 H 0.170617 17 C 0.322696 18 C 0.322701 19 O -0.263250 20 O -0.263259 21 O -0.264532 22 H 0.107486 23 H 0.107494 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057392 2 C -0.008891 3 C -0.008896 4 C 0.057405 5 C 0.058875 6 C 0.058886 13 C -0.034555 15 C -0.034572 17 C 0.322696 18 C 0.322701 19 O -0.263250 20 O -0.263259 21 O -0.264532 APT charges: 1 1 C -0.080720 2 C -0.148968 3 C -0.148972 4 C -0.080704 5 C -0.151509 6 C -0.151508 7 H 0.140077 8 H 0.102900 9 H 0.138109 10 H 0.102898 11 H 0.138112 12 H 0.140076 13 C -0.205178 14 H 0.170622 15 C -0.205189 16 H 0.170617 17 C 0.322696 18 C 0.322701 19 O -0.263250 20 O -0.263259 21 O -0.264532 22 H 0.107486 23 H 0.107494 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057392 2 C -0.008891 3 C -0.008896 4 C 0.057405 5 C 0.058875 6 C 0.058886 13 C -0.034555 15 C -0.034572 17 C 0.322696 18 C 0.322701 19 O -0.263250 20 O -0.263259 21 O -0.264532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2658 Y= -0.0008 Z= -1.7976 Tot= 5.5641 N-N= 4.705568383290D+02 E-N=-8.432652279454D+02 KE=-4.715041156895D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.555554 -1.376112 2 O -1.456671 -1.327819 3 O -1.444572 -1.217896 4 O -1.369116 -1.145829 5 O -1.232383 -1.113425 6 O -1.190121 -1.112237 7 O -1.181084 -1.101751 8 O -0.971643 -0.881517 9 O -0.892347 -0.842377 10 O -0.869470 -0.816807 11 O -0.832272 -0.754369 12 O -0.810286 -0.749298 13 O -0.679674 -0.639160 14 O -0.664241 -0.629681 15 O -0.654384 -0.615126 16 O -0.646806 -0.643074 17 O -0.632039 -0.595788 18 O -0.590503 -0.525202 19 O -0.583292 -0.554009 20 O -0.570265 -0.509077 21 O -0.555319 -0.523286 22 O -0.548265 -0.514523 23 O -0.542762 -0.508643 24 O -0.529831 -0.514936 25 O -0.523251 -0.511965 26 O -0.480189 -0.473180 27 O -0.469645 -0.493691 28 O -0.455372 -0.453512 29 O -0.455302 -0.425557 30 O -0.445454 -0.442837 31 O -0.432451 -0.396185 32 O -0.425436 -0.394446 33 O -0.366691 -0.382893 34 O -0.342748 -0.388999 35 V -0.040450 -0.296902 36 V -0.020120 -0.296945 37 V 0.033844 -0.254349 38 V 0.052598 -0.227816 39 V 0.063100 -0.248698 40 V 0.067019 -0.244163 41 V 0.093147 -0.254169 42 V 0.106061 -0.202543 43 V 0.115638 -0.250956 44 V 0.118896 -0.254756 45 V 0.123464 -0.291254 46 V 0.127543 -0.301550 47 V 0.132487 -0.283550 48 V 0.138319 -0.200432 49 V 0.143072 -0.212374 50 V 0.146727 -0.270025 51 V 0.147400 -0.259345 52 V 0.154501 -0.248405 53 V 0.155344 -0.274848 54 V 0.157695 -0.249798 55 V 0.158961 -0.262711 56 V 0.163874 -0.209440 57 V 0.175669 -0.215838 58 V 0.181712 -0.167727 59 V 0.190905 -0.185496 60 V 0.195320 -0.111868 61 V 0.226271 -0.079683 62 V 0.229792 -0.088316 Total kinetic energy from orbitals=-4.715041156895D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.557 -0.017 117.865 8.237 0.056 51.732 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001162 -0.000004271 0.000003932 2 6 -0.000001423 0.000025791 -0.000011890 3 6 -0.000004978 -0.000022947 -0.000002228 4 6 -0.000000432 0.000000561 0.000004726 5 6 0.000003145 0.000000147 -0.000001044 6 6 0.000003115 -0.000001130 -0.000004768 7 1 0.000001330 0.000000401 0.000000354 8 1 0.000006133 -0.000003221 0.000004203 9 1 0.000008116 -0.000002792 -0.000000996 10 1 -0.000005032 -0.000003512 -0.000001940 11 1 -0.000001405 0.000001083 -0.000000077 12 1 -0.000000529 -0.000000140 0.000001554 13 6 0.000004354 -0.000010528 0.000015631 14 1 0.000001471 0.000000748 -0.000002032 15 6 0.000000125 0.000015149 0.000001084 16 1 0.000000051 -0.000000036 -0.000001500 17 6 -0.000005970 -0.000001171 -0.000012818 18 6 -0.000010582 -0.000003881 0.000000441 19 8 -0.000001497 0.000000825 0.000000844 20 8 -0.000001249 -0.000002376 0.000001958 21 8 -0.000000613 0.000002814 0.000003678 22 1 0.000009635 0.000006043 -0.000006105 23 1 -0.000004927 0.000002442 0.000006992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025791 RMS 0.000006463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2654 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452326 -1.360168 0.143787 2 6 0 -2.366120 -0.703768 -0.662513 3 6 0 -2.366689 0.702819 -0.661367 4 6 0 -1.453489 1.358684 0.146046 5 6 0 -1.036176 0.759334 1.443318 6 6 0 -1.035600 -0.762608 1.442070 7 1 0 -2.964840 -1.251999 -1.404366 8 1 0 -1.762146 -1.131741 2.220098 9 1 0 -1.279948 2.441758 0.038527 10 1 0 -1.762827 1.126710 2.222082 11 1 0 -1.277710 -2.442888 0.034453 12 1 0 -2.965829 1.251765 -1.402353 13 6 0 0.244495 -0.697445 -1.103925 14 1 0 -0.138530 -1.351659 -1.890815 15 6 0 0.243911 0.699431 -1.102811 16 1 0 -0.139703 1.354562 -1.888650 17 6 0 1.362432 -1.139052 -0.226175 18 6 0 1.361543 1.140605 -0.224471 19 8 0 1.819536 2.219686 0.113945 20 8 0 1.821238 -2.218285 0.110652 21 8 0 2.011991 0.000639 0.290298 22 1 0 -0.025996 1.145047 1.749275 23 1 0 -0.025134 -1.148116 1.747394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384196 0.000000 3 C 2.395882 1.406588 0.000000 4 C 2.718854 2.395908 1.384200 0.000000 5 C 2.520765 2.888589 2.490614 1.488719 0.000000 6 C 1.488717 2.490585 2.888550 2.520752 1.521943 7 H 2.167066 1.099713 2.175120 3.391700 3.984283 8 H 2.111691 2.976138 3.468995 3.255639 2.169467 9 H 3.807288 3.400818 2.166742 1.102146 2.205315 10 H 3.255808 3.469222 2.976342 2.111736 1.126703 11 H 1.102147 2.166780 3.400811 3.807270 3.506775 12 H 3.391671 2.175114 1.099713 2.167058 3.473311 13 C 2.207983 2.647677 2.995811 2.945037 3.201683 14 H 2.421928 2.625003 3.270644 3.636465 4.047036 15 C 2.945025 2.995846 2.647663 2.208036 2.850435 16 H 3.636418 3.270637 2.624968 2.421990 3.501424 17 C 2.847565 3.779148 4.181892 3.782412 3.484881 18 C 3.782505 4.181993 3.779186 2.847674 2.945495 19 O 4.849879 5.164222 4.519566 3.384530 3.472024 20 O 3.384330 4.519460 5.164068 4.849722 4.336707 21 O 3.724884 4.535625 4.535589 3.724869 3.346102 22 H 3.299714 3.835495 3.389042 2.157249 1.123765 23 H 2.157174 3.388999 3.835489 3.299782 2.180146 6 7 8 9 10 6 C 0.000000 7 H 3.473279 0.000000 8 H 1.126702 3.820691 0.000000 9 H 3.506794 4.308671 4.214460 0.000000 10 H 2.169516 4.500469 2.258452 2.594309 0.000000 11 H 2.205299 2.516908 2.594385 4.884649 4.214628 12 H 3.984247 2.503765 4.500234 2.516826 3.820913 13 C 2.850435 3.270723 3.906963 3.672018 4.291760 14 H 3.501405 2.869598 4.425392 4.406269 5.069178 15 C 3.201738 3.767638 4.291758 2.580795 3.906978 16 H 4.047065 3.874286 5.069106 2.489209 4.425445 17 C 2.945387 4.486221 3.968286 4.458076 4.571091 18 C 3.485093 5.082745 4.571314 2.956288 3.968312 19 O 4.337026 6.103124 5.338201 3.108344 4.297925 20 O 3.471771 5.112293 4.297789 5.598085 5.337850 21 O 3.346183 5.404613 4.387543 4.106009 4.387377 22 H 2.180097 4.932352 2.901665 2.486065 1.800129 23 H 1.123780 4.311178 1.800259 4.169171 2.901679 11 12 13 14 15 11 H 0.000000 12 H 4.308668 0.000000 13 C 2.580617 3.767580 0.000000 14 H 2.489009 3.874278 1.092657 0.000000 15 C 3.671903 3.270662 1.396877 2.230287 0.000000 16 H 4.406133 2.869501 2.230276 2.706222 1.092657 17 C 2.956056 5.082641 1.488370 2.251469 2.323704 18 C 4.458040 4.486191 2.323718 3.352357 1.488360 19 O 5.598111 5.112313 3.531800 4.539558 2.504848 20 O 3.108012 6.102986 2.504850 2.932167 3.531787 21 O 4.105901 5.404542 2.356952 3.348239 2.356941 22 H 4.169015 4.311237 3.407153 4.415479 2.899279 23 H 2.485870 4.932344 2.899280 3.645662 3.407269 16 17 18 19 20 16 H 0.000000 17 C 3.352364 0.000000 18 C 2.251446 2.279658 0.000000 19 O 2.932140 3.406720 1.220122 0.000000 20 O 4.539574 1.220123 3.406724 4.437972 0.000000 21 O 3.348240 1.409811 1.409820 2.234347 2.234342 22 H 3.645727 3.323739 2.412666 2.689822 4.172452 23 H 4.415579 2.412549 3.324059 4.172895 2.689475 21 22 23 21 O 0.000000 22 H 2.755299 0.000000 23 H 2.755476 2.293164 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2176240 0.8784921 0.6743219 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3316127450 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.066506 -0.000535 -0.024927 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. 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) = -0.512093619911E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 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= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.34D-04 Max=6.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.23D-04 Max=1.83D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.64D-05 Max=4.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.61D-06 Max=7.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.34D-06 Max=1.47D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.48D-07 Max=4.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=6.65D-08 Max=8.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.40D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=2.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.55719 -1.45609 -1.44648 -1.37146 -1.23756 Alpha occ. eigenvalues -- -1.18786 -1.18204 -0.97299 -0.89341 -0.86627 Alpha occ. eigenvalues -- -0.83330 -0.81379 -0.68089 -0.66451 -0.65443 Alpha occ. eigenvalues -- -0.64511 -0.63318 -0.59226 -0.58306 -0.57103 Alpha occ. eigenvalues -- -0.55604 -0.55023 -0.54537 -0.53040 -0.52105 Alpha occ. eigenvalues -- -0.47882 -0.46820 -0.45642 -0.45535 -0.44393 Alpha occ. eigenvalues -- -0.43428 -0.42692 -0.36983 -0.34060 Alpha virt. eigenvalues -- -0.04220 -0.01937 0.03528 0.05091 0.06213 Alpha virt. eigenvalues -- 0.06527 0.09051 0.10352 0.11651 0.11987 Alpha virt. eigenvalues -- 0.12472 0.12914 0.13460 0.13854 0.14301 Alpha virt. eigenvalues -- 0.14531 0.14929 0.15324 0.15661 0.15965 Alpha virt. eigenvalues -- 0.15968 0.16543 0.17829 0.18330 0.19293 Alpha virt. eigenvalues -- 0.19384 0.22462 0.22810 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55719 -1.45609 -1.44648 -1.37146 -1.23756 1 1 C 1S 0.15166 0.33242 0.02812 0.04368 -0.06446 2 1PX 0.00923 -0.03436 0.00873 -0.00887 0.03676 3 1PY 0.04173 0.09300 -0.00099 0.00796 -0.01917 4 1PZ -0.00226 0.00499 -0.00080 0.00625 -0.05662 5 2 C 1S 0.13076 0.34744 0.00905 0.04601 -0.05958 6 1PX 0.03679 0.06867 0.00466 0.00482 0.00995 7 1PY 0.01897 0.05364 -0.00559 0.00643 -0.01020 8 1PZ 0.02340 0.06175 0.00216 0.00991 -0.03119 9 3 C 1S 0.13075 0.34743 -0.00924 0.04601 -0.05959 10 1PX 0.03681 0.06871 -0.00469 0.00482 0.00993 11 1PY -0.01897 -0.05368 -0.00557 -0.00644 0.01026 12 1PZ 0.02337 0.06166 -0.00220 0.00990 -0.03117 13 4 C 1S 0.15166 0.33240 -0.02829 0.04367 -0.06449 14 1PX 0.00927 -0.03428 -0.00871 -0.00887 0.03674 15 1PY -0.04172 -0.09304 -0.00095 -0.00798 0.01929 16 1PZ -0.00233 0.00483 0.00080 0.00623 -0.05659 17 5 C 1S 0.13966 0.29985 -0.01704 0.04605 -0.17437 18 1PX 0.00119 -0.03345 -0.00400 -0.00655 0.02016 19 1PY -0.01883 -0.04324 -0.00880 -0.00454 0.03115 20 1PZ -0.03766 -0.07081 0.00594 -0.00649 -0.00196 21 6 C 1S 0.13966 0.29987 0.01689 0.04606 -0.17436 22 1PX 0.00118 -0.03348 0.00403 -0.00655 0.02019 23 1PY 0.01889 0.04333 -0.00881 0.00454 -0.03114 24 1PZ -0.03763 -0.07074 -0.00591 -0.00648 -0.00202 25 7 H 1S 0.03253 0.09019 0.00305 0.01243 -0.01358 26 8 H 1S 0.03910 0.09463 0.00473 0.01636 -0.06704 27 9 H 1S 0.04475 0.08707 -0.01461 0.01439 -0.00928 28 10 H 1S 0.03910 0.09462 -0.00478 0.01635 -0.06704 29 11 H 1S 0.04476 0.08708 0.01457 0.01439 -0.00927 30 12 H 1S 0.03253 0.09019 -0.00310 0.01243 -0.01358 31 13 C 1S 0.27514 0.05814 0.06704 -0.09889 0.48816 32 1PX 0.05437 -0.06625 0.03117 -0.02337 0.03730 33 1PY 0.05384 0.01428 -0.04516 -0.05950 0.11980 34 1PZ 0.06122 0.00183 0.02517 -0.00937 -0.00252 35 14 H 1S 0.07155 0.03232 0.02576 -0.01514 0.15219 36 15 C 1S 0.27513 0.05810 -0.06708 -0.09890 0.48815 37 1PX 0.05442 -0.06625 -0.03110 -0.02342 0.03741 38 1PY -0.05390 -0.01436 -0.04514 0.05950 -0.11976 39 1PZ 0.06113 0.00179 -0.02524 -0.00928 -0.00271 40 16 H 1S 0.07155 0.03230 -0.02578 -0.01514 0.15219 41 17 C 1S 0.37422 -0.15480 0.33426 0.05869 0.08165 42 1PX 0.02104 -0.07330 0.07377 0.04053 -0.16187 43 1PY 0.06930 0.00292 -0.17614 -0.29539 -0.00985 44 1PZ 0.02415 -0.03720 0.05564 0.03089 -0.13943 45 18 C 1S 0.37421 -0.15497 -0.33419 0.05869 0.08165 46 1PX 0.02110 -0.07333 -0.07360 0.04030 -0.16188 47 1PY -0.06933 -0.00302 -0.17611 0.29537 0.00993 48 1PZ 0.02404 -0.03723 -0.05588 0.03132 -0.13941 49 19 O 1S 0.22284 -0.18151 -0.54562 0.51028 -0.05626 50 1PX -0.03569 0.01414 0.06948 -0.05881 -0.02636 51 1PY -0.09568 0.06264 0.15931 -0.10029 0.01858 52 1PZ -0.02401 0.01521 0.05052 -0.04244 -0.02517 53 20 O 1S 0.22285 -0.18124 0.54570 0.51028 -0.05625 54 1PX -0.03577 0.01415 -0.06961 -0.05889 -0.02635 55 1PY 0.09569 -0.06258 0.15936 0.10031 -0.01856 56 1PZ -0.02387 0.01510 -0.05029 -0.04230 -0.02520 57 21 O 1S 0.48680 -0.28243 0.00007 -0.45475 -0.47402 58 1PX -0.11922 0.04004 0.00004 0.08563 -0.01037 59 1PY 0.00002 -0.00004 -0.12201 -0.00002 0.00001 60 1PZ -0.09069 0.03986 -0.00010 0.06797 -0.01439 61 22 H 1S 0.05730 0.08024 -0.01727 0.01481 -0.05187 62 23 H 1S 0.05730 0.08025 0.01724 0.01482 -0.05186 6 7 8 9 10 O O O O O Eigenvalues -- -1.18786 -1.18204 -0.97299 -0.89341 -0.86627 1 1 C 1S 0.02523 -0.48357 0.08306 0.03153 0.39168 2 1PX -0.11561 0.02929 -0.05990 -0.15209 0.02419 3 1PY 0.01748 -0.00687 0.00454 0.00522 -0.11047 4 1PZ -0.16736 -0.00480 0.02113 -0.26187 -0.01534 5 2 C 1S 0.42333 -0.25103 0.07422 0.29915 -0.21688 6 1PX -0.00129 -0.07682 0.00427 0.02608 0.16591 7 1PY 0.09507 0.14877 -0.04344 -0.17122 -0.22543 8 1PZ -0.02545 -0.06614 0.02284 -0.01158 0.13676 9 3 C 1S 0.42331 0.25108 -0.07421 -0.29909 -0.21693 10 1PX -0.00123 0.07669 -0.00424 -0.02597 0.16571 11 1PY -0.09504 0.14872 -0.04341 -0.17131 0.22532 12 1PZ -0.02561 0.06638 -0.02291 0.01126 0.13714 13 4 C 1S 0.02519 0.48357 -0.08308 -0.03161 0.39168 14 1PX -0.11560 -0.02929 0.05989 0.15209 0.02411 15 1PY -0.01730 -0.00690 0.00462 0.00490 0.11052 16 1PZ -0.16739 0.00477 -0.02112 0.26187 -0.01509 17 5 C 1S -0.41972 0.24505 -0.05061 0.37995 -0.16998 18 1PX -0.02406 -0.02965 0.02401 0.01287 -0.04568 19 1PY 0.08078 0.12339 -0.02523 0.17911 0.15797 20 1PZ -0.02951 -0.08415 0.00823 0.01090 -0.17653 21 6 C 1S -0.41969 -0.24508 0.05063 -0.37992 -0.17006 22 1PX -0.02400 0.02955 -0.02399 -0.01299 -0.04554 23 1PY -0.08076 0.12327 -0.02523 0.17914 -0.15768 24 1PZ -0.02965 0.08436 -0.00826 -0.01056 -0.17679 25 7 H 1S 0.15030 -0.09139 0.03111 0.16445 -0.12875 26 8 H 1S -0.14821 -0.09271 0.02848 -0.17992 -0.09119 27 9 H 1S 0.00089 0.18189 -0.02071 -0.01114 0.22432 28 10 H 1S -0.14822 0.09270 -0.02847 0.17995 -0.09115 29 11 H 1S 0.00090 -0.18189 0.02069 0.01109 0.22432 30 12 H 1S 0.15030 0.09141 -0.03111 -0.16442 -0.12878 31 13 C 1S -0.05534 -0.10131 -0.32351 0.06395 -0.00375 32 1PX -0.02902 0.02302 -0.09368 -0.01753 -0.08224 33 1PY -0.01367 0.05709 0.17189 -0.03731 -0.03457 34 1PZ -0.02211 -0.02373 -0.05008 -0.01936 0.00396 35 14 H 1S -0.00009 -0.05809 -0.14635 0.05671 0.02790 36 15 C 1S -0.05535 0.10134 0.32350 -0.06394 -0.00380 37 1PX -0.02903 -0.02307 0.09355 0.01757 -0.08225 38 1PY 0.01368 0.05703 0.17189 -0.03734 0.03447 39 1PZ -0.02209 0.02381 0.05034 0.01929 0.00403 40 16 H 1S -0.00009 0.05810 0.14634 -0.05671 0.02785 41 17 C 1S -0.01884 -0.03509 -0.37530 -0.01898 -0.05866 42 1PX 0.04687 0.05014 0.09468 -0.01636 0.00811 43 1PY -0.00338 -0.02121 -0.11251 -0.01803 -0.02018 44 1PZ 0.01576 0.01822 0.07808 -0.03993 0.02545 45 18 C 1S -0.01884 0.03510 0.37531 0.01898 -0.05860 46 1PX 0.04686 -0.05013 -0.09461 0.01638 0.00814 47 1PY 0.00339 -0.02121 -0.11247 -0.01808 0.02011 48 1PZ 0.01576 -0.01826 -0.07824 0.03990 0.02552 49 19 O 1S 0.03214 -0.07620 -0.30236 -0.02566 0.02367 50 1PX 0.00985 -0.01018 -0.05612 -0.00153 0.00394 51 1PY -0.00501 0.00637 -0.09932 -0.01936 0.01758 52 1PZ -0.00076 0.00001 -0.04531 0.01665 0.01102 53 20 O 1S 0.03215 0.07622 0.30235 0.02567 0.02373 54 1PX 0.00985 0.01018 0.05619 0.00155 0.00395 55 1PY 0.00502 0.00638 -0.09934 -0.01934 -0.01765 56 1PZ -0.00075 -0.00001 0.04516 -0.01668 0.01098 57 21 O 1S 0.11015 -0.00001 0.00000 -0.00001 0.08198 58 1PX 0.01314 0.00000 -0.00010 -0.00002 0.04217 59 1PY 0.00001 0.00515 0.25723 0.05775 0.00005 60 1PZ -0.00360 0.00000 0.00019 0.00004 0.03878 61 22 H 1S -0.15938 0.08961 -0.00375 0.19103 -0.08842 62 23 H 1S -0.15937 -0.08963 0.00375 -0.19102 -0.08845 11 12 13 14 15 O O O O O Eigenvalues -- -0.83330 -0.81379 -0.68089 -0.66451 -0.65443 1 1 C 1S -0.02422 0.06836 -0.01060 -0.01806 -0.03527 2 1PX 0.08078 -0.02012 0.04646 -0.08914 0.10077 3 1PY -0.01235 -0.03514 -0.16652 0.22904 0.18717 4 1PZ 0.01231 0.01847 -0.05175 0.04004 -0.03185 5 2 C 1S -0.09741 0.01850 0.01483 -0.03335 -0.01727 6 1PX 0.00784 -0.01965 -0.07634 0.13452 0.13452 7 1PY 0.05548 -0.02540 -0.08437 0.10654 0.15701 8 1PZ -0.01281 0.03270 -0.15389 0.20782 0.04915 9 3 C 1S 0.09746 0.01849 0.01488 -0.03343 -0.01714 10 1PX -0.00792 -0.01967 -0.07643 0.13464 0.13459 11 1PY 0.05540 0.02533 0.08459 -0.10681 -0.15692 12 1PZ 0.01286 0.03274 -0.15377 0.20768 0.04885 13 4 C 1S 0.02414 0.06837 -0.01065 -0.01796 -0.03540 14 1PX -0.08077 -0.02015 0.04627 -0.08889 0.10087 15 1PY -0.01242 0.03510 0.16661 -0.22913 -0.18713 16 1PZ -0.01234 0.01854 -0.05148 0.03967 -0.03216 17 5 C 1S -0.01859 -0.04295 0.02455 0.00147 -0.02617 18 1PX -0.01187 0.00227 0.07387 -0.18602 0.14223 19 1PY -0.00951 0.04615 0.05249 -0.11461 -0.07814 20 1PZ 0.00192 -0.03764 0.11863 -0.08448 -0.14770 21 6 C 1S 0.01863 -0.04296 0.02451 0.00154 -0.02629 22 1PX 0.01190 0.00232 0.07392 -0.18612 0.14217 23 1PY -0.00946 -0.04608 -0.05261 0.11459 0.07853 24 1PZ -0.00190 -0.03771 0.11851 -0.08423 -0.14765 25 7 H 1S -0.05328 0.00791 0.12816 -0.18937 -0.13060 26 8 H 1S 0.00422 -0.02444 0.04672 0.01304 -0.16236 27 9 H 1S -0.00874 0.04639 0.11300 -0.16675 -0.12317 28 10 H 1S -0.00420 -0.02443 0.04678 0.01295 -0.16226 29 11 H 1S 0.00871 0.04638 0.11305 -0.16684 -0.12302 30 12 H 1S 0.05331 0.00790 0.12822 -0.18946 -0.13047 31 13 C 1S 0.26888 -0.20397 0.04353 0.01580 0.01287 32 1PX -0.00630 0.21155 -0.09936 0.01156 -0.16050 33 1PY -0.15821 -0.16131 -0.18742 -0.02986 0.00803 34 1PZ -0.03218 0.21618 -0.15854 -0.12686 0.10943 35 14 H 1S 0.17969 -0.16158 0.19267 0.06429 -0.01246 36 15 C 1S -0.26888 -0.20397 0.04353 0.01576 0.01290 37 1PX 0.00645 0.21143 -0.09950 0.01152 -0.16047 38 1PY -0.15827 0.16114 0.18759 0.03006 -0.00832 39 1PZ 0.03193 0.21643 -0.15825 -0.12680 0.10939 40 16 H 1S -0.17970 -0.16159 0.19266 0.06426 -0.01242 41 17 C 1S -0.15233 0.34415 0.05636 0.05266 0.01600 42 1PX -0.25201 -0.07982 0.04724 0.17551 -0.14508 43 1PY -0.14891 0.01812 -0.25103 -0.12708 -0.10714 44 1PZ -0.20248 -0.04644 0.02363 -0.13854 0.26060 45 18 C 1S 0.15234 0.34415 0.05638 0.05266 0.01600 46 1PX 0.25214 -0.07980 0.04702 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0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.81455 47 1PY 0.00000 0.83854 48 1PZ 0.00000 0.00000 0.78612 49 19 O 1S 0.00000 0.00000 0.00000 1.91056 50 1PX 0.00000 0.00000 0.00000 0.00000 1.58267 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.25710 52 1PZ 0.00000 1.50934 53 20 O 1S 0.00000 0.00000 1.91056 54 1PX 0.00000 0.00000 0.00000 1.58228 55 1PY 0.00000 0.00000 0.00000 0.00000 1.25693 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.50992 57 21 O 1S 0.00000 1.88370 58 1PX 0.00000 0.00000 1.53870 59 1PY 0.00000 0.00000 0.00000 1.19054 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.65182 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.89397 62 23 H 1S 0.00000 0.89396 Gross orbital populations: 1 1 1 C 1S 1.24590 2 1PX 0.91422 3 1PY 0.99901 4 1PZ 0.93773 5 2 C 1S 1.22156 6 1PX 0.96513 7 1PY 0.94403 8 1PZ 1.01759 9 3 C 1S 1.22156 10 1PX 0.96518 11 1PY 0.94403 12 1PZ 1.01755 13 4 C 1S 1.24589 14 1PX 0.91420 15 1PY 0.99907 16 1PZ 0.93767 17 5 C 1S 1.21313 18 1PX 1.03686 19 1PY 0.94749 20 1PZ 0.95184 21 6 C 1S 1.21314 22 1PX 1.03687 23 1PY 0.94756 24 1PZ 0.95175 25 7 H 1S 0.86087 26 8 H 1S 0.89722 27 9 H 1S 0.86189 28 10 H 1S 0.89722 29 11 H 1S 0.86188 30 12 H 1S 0.86087 31 13 C 1S 1.24677 32 1PX 0.97804 33 1PY 0.95482 34 1PZ 1.01736 35 14 H 1S 0.82583 36 15 C 1S 1.24677 37 1PX 0.97810 38 1PY 0.95483 39 1PZ 1.01730 40 16 H 1S 0.82583 41 17 C 1S 1.23750 42 1PX 0.81460 43 1PY 0.83857 44 1PZ 0.78604 45 18 C 1S 1.23750 46 1PX 0.81455 47 1PY 0.83854 48 1PZ 0.78612 49 19 O 1S 1.91056 50 1PX 1.58267 51 1PY 1.25710 52 1PZ 1.50934 53 20 O 1S 1.91056 54 1PX 1.58228 55 1PY 1.25693 56 1PZ 1.50992 57 21 O 1S 1.88370 58 1PX 1.53870 59 1PY 1.19054 60 1PZ 1.65182 61 22 H 1S 0.89397 62 23 H 1S 0.89396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096844 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148309 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148311 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.096830 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149317 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149317 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860874 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897221 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861886 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897224 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861882 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860875 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.196981 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.825828 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.196993 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.825832 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.676715 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.676710 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.259679 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.259687 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264762 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.893966 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.893958 Mulliken charges: 1 1 C -0.096844 2 C -0.148309 3 C -0.148311 4 C -0.096830 5 C -0.149317 6 C -0.149317 7 H 0.139126 8 H 0.102779 9 H 0.138114 10 H 0.102776 11 H 0.138118 12 H 0.139125 13 C -0.196981 14 H 0.174172 15 C -0.196993 16 H 0.174168 17 C 0.323285 18 C 0.323290 19 O -0.259679 20 O -0.259687 21 O -0.264762 22 H 0.106034 23 H 0.106042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041274 2 C -0.009182 3 C -0.009185 4 C 0.041284 5 C 0.059493 6 C 0.059504 13 C -0.022809 15 C -0.022825 17 C 0.323285 18 C 0.323290 19 O -0.259679 20 O -0.259687 21 O -0.264762 APT charges: 1 1 C -0.096844 2 C -0.148309 3 C -0.148311 4 C -0.096830 5 C -0.149317 6 C -0.149317 7 H 0.139126 8 H 0.102779 9 H 0.138114 10 H 0.102776 11 H 0.138118 12 H 0.139125 13 C -0.196981 14 H 0.174172 15 C -0.196993 16 H 0.174168 17 C 0.323285 18 C 0.323290 19 O -0.259679 20 O -0.259687 21 O -0.264762 22 H 0.106034 23 H 0.106042 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041274 2 C -0.009182 3 C -0.009185 4 C 0.041284 5 C 0.059493 6 C 0.059504 13 C -0.022809 15 C -0.022825 17 C 0.323285 18 C 0.323290 19 O -0.259679 20 O -0.259687 21 O -0.264762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0473 Y= -0.0006 Z= -1.8830 Tot= 5.3871 N-N= 4.703316127450D+02 E-N=-8.427746199431D+02 KE=-4.715033080555D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.557187 -1.374714 2 O -1.456093 -1.329626 3 O -1.446481 -1.217835 4 O -1.371463 -1.146668 5 O -1.237564 -1.114086 6 O -1.187860 -1.112165 7 O -1.182038 -1.102978 8 O -0.972986 -0.881128 9 O -0.893407 -0.843623 10 O -0.866270 -0.815679 11 O -0.833295 -0.754012 12 O -0.813795 -0.749792 13 O -0.680886 -0.636779 14 O -0.664510 -0.630868 15 O -0.654430 -0.615463 16 O -0.645108 -0.637366 17 O -0.633180 -0.600807 18 O -0.592265 -0.524720 19 O -0.583061 -0.556519 20 O -0.571027 -0.508566 21 O -0.556044 -0.522672 22 O -0.550227 -0.514588 23 O -0.545369 -0.508629 24 O -0.530397 -0.515992 25 O -0.521052 -0.511527 26 O -0.478825 -0.471944 27 O -0.468204 -0.495431 28 O -0.456417 -0.425471 29 O -0.455354 -0.452070 30 O -0.443926 -0.442648 31 O -0.434284 -0.396539 32 O -0.426918 -0.394151 33 O -0.369826 -0.383872 34 O -0.340598 -0.386238 35 V -0.042200 -0.297529 36 V -0.019366 -0.297265 37 V 0.035278 -0.254059 38 V 0.050912 -0.227701 39 V 0.062131 -0.247904 40 V 0.065271 -0.244029 41 V 0.090514 -0.256332 42 V 0.103521 -0.202961 43 V 0.116510 -0.254006 44 V 0.119874 -0.255884 45 V 0.124721 -0.290310 46 V 0.129136 -0.301195 47 V 0.134603 -0.285593 48 V 0.138543 -0.199693 49 V 0.143011 -0.212457 50 V 0.145305 -0.269688 51 V 0.149292 -0.264284 52 V 0.153241 -0.245548 53 V 0.156612 -0.278215 54 V 0.159646 -0.261633 55 V 0.159677 -0.243746 56 V 0.165429 -0.208213 57 V 0.178291 -0.210300 58 V 0.183297 -0.167099 59 V 0.192931 -0.183366 60 V 0.193843 -0.112652 61 V 0.224625 -0.079499 62 V 0.228098 -0.088245 Total kinetic energy from orbitals=-4.715033080555D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.209 -0.022 118.992 12.036 0.058 51.499 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007844718 -0.002296608 0.004311449 2 6 0.000909525 -0.002040071 0.000791707 3 6 0.000904309 0.002042397 0.000805009 4 6 -0.007847897 0.002278818 0.004315825 5 6 -0.000023467 0.000001482 -0.000043189 6 6 -0.000023350 -0.000002187 -0.000046747 7 1 0.000438126 0.000155610 -0.000305997 8 1 0.000196923 0.000073546 0.000211434 9 1 -0.000182182 0.000016320 0.000182208 10 1 0.000185827 -0.000080454 0.000205103 11 1 -0.000191621 -0.000018392 0.000183046 12 1 0.000436382 -0.000154465 -0.000304987 13 6 0.006273287 0.001929203 -0.006405899 14 1 -0.000468855 0.000012465 0.000724570 15 6 0.006270269 -0.001909204 -0.006423473 16 1 -0.000470134 -0.000013260 0.000724967 17 6 0.000749898 -0.000025930 0.000201218 18 6 0.000745379 0.000021244 0.000214732 19 8 -0.000276504 0.000109935 0.000036754 20 8 -0.000276320 -0.000111618 0.000037560 21 8 0.000429608 0.000002232 0.001029990 22 1 0.000040021 0.000031321 -0.000229194 23 1 0.000025495 -0.000022384 -0.000216084 ------------------------------------------------------------------- Cartesian Forces: Max 0.007847897 RMS 0.002270018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012369 at pt 1 Maximum DWI gradient std dev = 0.028575191 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 0.26531 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468934 -1.364577 0.152442 2 6 0 -2.363901 -0.708160 -0.660553 3 6 0 -2.364488 0.707218 -0.659386 4 6 0 -1.470094 1.363058 0.154702 5 6 0 -1.036245 0.759297 1.443319 6 6 0 -1.035669 -0.762572 1.442078 7 1 0 -2.955464 -1.249328 -1.413263 8 1 0 -1.757529 -1.130198 2.225786 9 1 0 -1.284882 2.443586 0.043195 10 1 0 -1.758294 1.125099 2.227704 11 1 0 -1.282781 -2.444756 0.039153 12 1 0 -2.956492 1.249127 -1.411215 13 6 0 0.257761 -0.692173 -1.116597 14 1 0 -0.152567 -1.356985 -1.879834 15 6 0 0.257179 0.694195 -1.115507 16 1 0 -0.153757 1.359867 -1.877666 17 6 0 1.364038 -1.139006 -0.226046 18 6 0 1.363137 1.140555 -0.224325 19 8 0 1.819159 2.219962 0.114090 20 8 0 1.820865 -2.218564 0.110796 21 8 0 2.012639 0.000640 0.291993 22 1 0 -0.024844 1.145564 1.743840 23 1 0 -0.024010 -1.148562 1.742085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375795 0.000000 3 C 2.398628 1.415378 0.000000 4 C 2.727636 2.398641 1.375793 0.000000 5 C 2.522780 2.888317 2.487631 1.487712 0.000000 6 C 1.487712 2.487613 2.888285 2.522770 1.521869 7 H 2.162056 1.099718 2.178452 3.389601 3.984725 8 H 2.106413 2.979389 3.474005 3.253972 2.168570 9 H 3.814173 3.404856 2.161977 1.101942 2.204313 10 H 3.254063 3.474137 2.979494 2.106424 1.127132 11 H 1.101941 2.161984 3.404847 3.814169 3.506910 12 H 3.389587 2.178446 1.099719 2.162049 3.475003 13 C 2.245900 2.661080 3.007246 2.970802 3.214714 14 H 2.421369 2.607224 3.262364 3.643330 4.037683 15 C 2.970809 3.007265 2.661081 2.245948 2.867886 16 H 3.643299 3.262336 2.607199 2.421419 3.488325 17 C 2.867031 3.777824 4.183088 3.799684 3.485927 18 C 3.799772 4.183164 3.777863 2.867119 2.946766 19 O 4.864354 5.164490 4.515480 3.399282 3.471848 20 O 3.399089 4.515370 5.164354 4.864191 4.336628 21 O 3.742277 4.534737 4.534712 3.742254 3.346163 22 H 3.304353 3.832570 3.382540 2.159031 1.123587 23 H 2.159034 3.382560 3.832599 3.304418 2.180322 6 7 8 9 10 6 C 0.000000 7 H 3.474984 0.000000 8 H 1.127133 3.833003 0.000000 9 H 3.506911 4.306939 4.214147 0.000000 10 H 2.168570 4.508631 2.255298 2.595112 0.000000 11 H 2.204315 2.517226 2.595152 4.888344 4.214230 12 H 3.984693 2.498456 4.508489 2.517205 3.833118 13 C 2.867880 3.274637 3.927440 3.682098 4.307123 14 H 3.488309 2.843503 4.414006 4.407325 5.060728 15 C 3.214789 3.766566 4.307168 2.604018 3.927451 16 H 4.037724 3.856570 5.060714 2.478628 4.414036 17 C 2.946681 4.481043 3.969350 4.463656 4.571216 18 C 3.486125 5.076951 4.571425 2.963352 3.969385 19 O 4.336946 6.096376 5.336247 3.112893 4.297006 20 O 3.471600 5.106416 4.296815 5.602309 5.335893 21 O 3.346247 5.399292 4.385490 4.111390 4.385353 22 H 2.180324 4.928625 2.900615 2.482891 1.799831 23 H 1.123586 4.308108 1.799831 4.168878 2.900534 11 12 13 14 15 11 H 0.000000 12 H 4.306930 0.000000 13 C 2.603954 3.766546 0.000000 14 H 2.478536 3.856607 1.092188 0.000000 15 C 3.682083 3.274610 1.386369 2.226978 0.000000 16 H 4.407272 2.843441 2.226981 2.716854 1.092188 17 C 2.963269 5.076887 1.488821 2.254467 2.318815 18 C 4.463716 4.481037 2.318814 3.357943 1.488820 19 O 5.602431 5.106458 3.526058 4.545106 2.505923 20 O 3.112702 6.096272 2.505924 2.932467 3.526060 21 O 4.111408 5.399249 2.354508 3.353818 2.354509 22 H 4.168784 4.308092 3.411634 4.405688 2.908459 23 H 2.482861 4.928657 2.908565 3.630188 3.411840 16 17 18 19 20 16 H 0.000000 17 C 3.357963 0.000000 18 C 2.254463 2.279562 0.000000 19 O 2.932448 3.406683 1.219672 0.000000 20 O 4.545138 1.219672 3.406685 4.438527 0.000000 21 O 3.353832 1.409907 1.409909 2.234832 2.234832 22 H 3.630131 3.320949 2.408359 2.685286 4.170231 23 H 4.405865 2.408383 3.321296 4.170683 2.685064 21 22 23 21 O 0.000000 22 H 2.751372 0.000000 23 H 2.751613 2.294127 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2147208 0.8758417 0.6730662 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0566436813 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000080 0.000000 0.000135 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. 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) = -0.531878450175E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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 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= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.42D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.22D-04 Max=6.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.72D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.43D-05 Max=3.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.86D-06 Max=6.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.09D-06 Max=1.24D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.83D-07 Max=3.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=5.20D-08 Max=5.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.15D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.20D-09 Max=2.32D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.55864 -1.45519 -1.44844 -1.37381 -1.24227 Alpha occ. eigenvalues -- -1.18574 -1.18273 -0.97439 -0.89421 -0.86336 Alpha occ. eigenvalues -- -0.83452 -0.81706 -0.68222 -0.66471 -0.65438 Alpha occ. eigenvalues -- -0.64390 -0.63409 -0.59418 -0.58275 -0.57144 Alpha occ. eigenvalues -- -0.55689 -0.55224 -0.54784 -0.53084 -0.51891 Alpha occ. eigenvalues -- -0.47740 -0.46703 -0.45753 -0.45505 -0.44249 Alpha occ. eigenvalues -- -0.43605 -0.42846 -0.37375 -0.33950 Alpha virt. eigenvalues -- -0.04330 -0.01775 0.03669 0.04927 0.06119 Alpha virt. eigenvalues -- 0.06346 0.08780 0.10112 0.11742 0.12078 Alpha virt. eigenvalues -- 0.12588 0.13064 0.13653 0.13814 0.14302 Alpha virt. eigenvalues -- 0.14389 0.15095 0.15186 0.15779 0.16046 Alpha virt. eigenvalues -- 0.16167 0.16699 0.18079 0.18482 0.19230 Alpha virt. eigenvalues -- 0.19499 0.22297 0.22637 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55864 -1.45519 -1.44844 -1.37381 -1.24227 1 1 C 1S 0.14423 0.33626 0.02698 0.04590 -0.06723 2 1PX 0.00933 -0.03294 0.00831 -0.00867 0.03456 3 1PY 0.03979 0.09433 -0.00090 0.00880 -0.01993 4 1PZ -0.00260 0.00377 -0.00078 0.00607 -0.05220 5 2 C 1S 0.12430 0.34917 0.00890 0.04756 -0.06160 6 1PX 0.03522 0.06908 0.00456 0.00515 0.00899 7 1PY 0.01747 0.05210 -0.00545 0.00639 -0.00999 8 1PZ 0.02251 0.06339 0.00213 0.01051 -0.03104 9 3 C 1S 0.12430 0.34917 -0.00908 0.04756 -0.06161 10 1PX 0.03523 0.06912 -0.00459 0.00515 0.00898 11 1PY -0.01747 -0.05215 -0.00543 -0.00640 0.01004 12 1PZ 0.02248 0.06331 -0.00217 0.01049 -0.03103 13 4 C 1S 0.14423 0.33624 -0.02715 0.04590 -0.06725 14 1PX 0.00936 -0.03286 -0.00829 -0.00866 0.03454 15 1PY -0.03978 -0.09436 -0.00086 -0.00882 0.02005 16 1PZ -0.00267 0.00362 0.00078 0.00605 -0.05216 17 5 C 1S 0.13369 0.30331 -0.01664 0.04800 -0.16674 18 1PX 0.00144 -0.03415 -0.00396 -0.00679 0.01986 19 1PY -0.01793 -0.04349 -0.00860 -0.00480 0.02939 20 1PZ -0.03591 -0.07116 0.00573 -0.00685 -0.00089 21 6 C 1S 0.13369 0.30332 0.01648 0.04801 -0.16674 22 1PX 0.00143 -0.03418 0.00399 -0.00679 0.01988 23 1PY 0.01799 0.04358 -0.00860 0.00480 -0.02938 24 1PZ -0.03588 -0.07110 -0.00571 -0.00685 -0.00094 25 7 H 1S 0.03100 0.09076 0.00299 0.01278 -0.01408 26 8 H 1S 0.03735 0.09577 0.00461 0.01698 -0.06397 27 9 H 1S 0.04285 0.08818 -0.01417 0.01484 -0.01005 28 10 H 1S 0.03735 0.09577 -0.00466 0.01698 -0.06397 29 11 H 1S 0.04286 0.08818 0.01412 0.01484 -0.01004 30 12 H 1S 0.03100 0.09076 -0.00304 0.01278 -0.01409 31 13 C 1S 0.27651 0.06048 0.06634 -0.10299 0.48887 32 1PX 0.05571 -0.06374 0.03075 -0.02340 0.03498 33 1PY 0.05501 0.01510 -0.04522 -0.06080 0.12181 34 1PZ 0.06184 0.00168 0.02529 -0.00981 -0.00170 35 14 H 1S 0.07136 0.03388 0.02562 -0.01578 0.15089 36 15 C 1S 0.27651 0.06044 -0.06638 -0.10299 0.48886 37 1PX 0.05575 -0.06374 -0.03068 -0.02345 0.03508 38 1PY -0.05506 -0.01519 -0.04519 0.06080 -0.12178 39 1PZ 0.06175 0.00164 -0.02536 -0.00971 -0.00189 40 16 H 1S 0.07136 0.03387 -0.02564 -0.01578 0.15089 41 17 C 1S 0.37699 -0.14800 0.33413 0.05914 0.07859 42 1PX 0.02209 -0.07221 0.07381 0.04143 -0.16066 43 1PY 0.07007 0.00501 -0.17641 -0.29526 -0.01263 44 1PZ 0.02376 -0.03663 0.05559 0.03213 -0.14017 45 18 C 1S 0.37698 -0.14817 -0.33406 0.05914 0.07859 46 1PX 0.02214 -0.07224 -0.07365 0.04120 -0.16067 47 1PY -0.07009 -0.00510 -0.17638 0.29524 0.01271 48 1PZ 0.02365 -0.03666 -0.05583 0.03257 -0.14014 49 19 O 1S 0.22470 -0.17823 -0.54580 0.51077 -0.05281 50 1PX -0.03562 0.01353 0.06917 -0.05857 -0.02625 51 1PY -0.09653 0.06101 0.15954 -0.10086 0.01858 52 1PZ -0.02433 0.01489 0.05064 -0.04240 -0.02536 53 20 O 1S 0.22470 -0.17795 0.54590 0.51076 -0.05281 54 1PX -0.03570 0.01354 -0.06930 -0.05864 -0.02623 55 1PY 0.09655 -0.06094 0.15959 0.10088 -0.01857 56 1PZ -0.02419 0.01477 -0.05041 -0.04226 -0.02539 57 21 O 1S 0.49102 -0.27085 0.00006 -0.44964 -0.48194 58 1PX -0.11987 0.03746 0.00004 0.08514 -0.00817 59 1PY 0.00002 -0.00004 -0.12179 -0.00002 0.00001 60 1PZ -0.09212 0.03804 -0.00010 0.06812 -0.01303 61 22 H 1S 0.05576 0.08155 -0.01719 0.01543 -0.04939 62 23 H 1S 0.05575 0.08156 0.01715 0.01543 -0.04939 6 7 8 9 10 O O O O O Eigenvalues -- -1.18574 -1.18273 -0.97439 -0.89421 -0.86336 1 1 C 1S -0.02865 -0.48410 0.08154 -0.02832 0.39037 2 1PX 0.11550 0.02928 -0.05669 0.15343 0.02611 3 1PY -0.01752 -0.00866 0.00501 -0.00588 -0.11219 4 1PZ 0.16948 -0.00200 0.01805 0.26268 -0.01359 5 2 C 1S -0.42087 -0.25509 0.07247 -0.29877 -0.21966 6 1PX 0.00022 -0.07702 0.00396 -0.02558 0.16414 7 1PY -0.09143 0.14996 -0.04208 0.16959 -0.22717 8 1PZ 0.02473 -0.06778 0.02259 0.01153 0.13970 9 3 C 1S -0.42076 0.25528 -0.07246 0.29876 -0.21965 10 1PX 0.00018 0.07689 -0.00393 0.02544 0.16395 11 1PY 0.09145 0.14988 -0.04205 0.16963 0.22708 12 1PZ 0.02491 0.06801 -0.02266 -0.01124 0.14008 13 4 C 1S -0.02844 0.48412 -0.08155 0.02832 0.39037 14 1PX 0.11547 -0.02932 0.05668 -0.15344 0.02601 15 1PY 0.01733 -0.00870 0.00508 -0.00558 0.11224 16 1PZ 0.16951 0.00191 -0.01804 -0.26268 -0.01341 17 5 C 1S 0.42277 0.24359 -0.04631 -0.38094 -0.16813 18 1PX 0.02393 -0.03067 0.02354 -0.01213 -0.04764 19 1PY -0.08162 0.12285 -0.02317 -0.17986 0.15923 20 1PZ 0.03084 -0.08357 0.00784 -0.01019 -0.17556 21 6 C 1S 0.42266 -0.24378 0.04632 0.38094 -0.16813 22 1PX 0.02388 0.03056 -0.02352 0.01227 -0.04750 23 1PY 0.08164 0.12271 -0.02317 -0.17987 -0.15899 24 1PZ 0.03102 0.08375 -0.00788 0.00990 -0.17582 25 7 H 1S -0.15019 -0.09214 0.02996 -0.16335 -0.13143 26 8 H 1S 0.14981 -0.09226 0.02638 0.18016 -0.08978 27 9 H 1S -0.00194 0.18132 -0.01979 0.00889 0.22510 28 10 H 1S 0.14985 0.09219 -0.02637 -0.18016 -0.08978 29 11 H 1S -0.00202 -0.18132 0.01978 -0.00889 0.22511 30 12 H 1S -0.15015 0.09221 -0.02996 0.16335 -0.13143 31 13 C 1S 0.04993 -0.09643 -0.32321 -0.06314 -0.00205 32 1PX 0.02823 0.02170 -0.09132 0.01629 -0.07704 33 1PY 0.01286 0.05508 0.17415 0.03728 -0.03283 34 1PZ 0.02167 -0.02218 -0.05210 0.01842 0.00161 35 14 H 1S -0.00220 -0.05747 -0.14663 -0.05645 0.02956 36 15 C 1S 0.04997 0.09643 0.32321 0.06314 -0.00208 37 1PX 0.02824 -0.02176 0.09118 -0.01632 -0.07706 38 1PY -0.01284 0.05502 0.17414 0.03730 0.03275 39 1PZ 0.02165 0.02225 0.05236 -0.01836 0.00167 40 16 H 1S -0.00217 0.05747 0.14664 0.05645 0.02954 41 17 C 1S 0.01797 -0.03404 -0.37619 0.01698 -0.05544 42 1PX -0.04455 0.04825 0.09367 0.01573 0.00680 43 1PY 0.00339 -0.02057 -0.11320 0.01715 -0.01934 44 1PZ -0.01422 0.01771 0.07897 0.03989 0.02319 45 18 C 1S 0.01799 0.03404 0.37619 -0.01698 -0.05541 46 1PX -0.04456 -0.04822 -0.09359 -0.01575 0.00681 47 1PY -0.00341 -0.02058 -0.11316 0.01720 0.01929 48 1PZ -0.01424 -0.01773 -0.07913 -0.03987 0.02324 49 19 O 1S -0.03088 -0.07361 -0.30289 0.02414 0.02238 50 1PX -0.00956 -0.00992 -0.05581 0.00153 0.00339 51 1PY 0.00464 0.00608 -0.09978 0.01841 0.01726 52 1PZ 0.00101 0.00003 -0.04568 -0.01687 0.01021 53 20 O 1S -0.03085 0.07363 0.30289 -0.02414 0.02240 54 1PX -0.00955 0.00992 0.05589 -0.00155 0.00339 55 1PY -0.00465 0.00609 -0.09981 0.01838 -0.01730 56 1PZ 0.00100 -0.00002 0.04553 0.01690 0.01017 57 21 O 1S -0.10471 0.00001 0.00000 0.00000 0.07809 58 1PX -0.01304 0.00000 -0.00010 0.00002 0.04076 59 1PY -0.00001 0.00515 0.25832 -0.05526 0.00003 60 1PZ 0.00370 0.00000 0.00020 -0.00004 0.03713 61 22 H 1S 0.16057 0.08889 -0.00193 -0.19119 -0.08788 62 23 H 1S 0.16053 -0.08896 0.00194 0.19119 -0.08788 11 12 13 14 15 O O O O O Eigenvalues -- -0.83452 -0.81706 -0.68222 -0.66471 -0.65438 1 1 C 1S -0.02473 0.06634 0.01365 -0.01559 -0.03556 2 1PX 0.07681 -0.01897 -0.04726 -0.09195 0.08787 3 1PY -0.01236 -0.03214 0.14681 0.22653 0.20566 4 1PZ 0.01379 0.01556 0.05013 0.04608 -0.02578 5 2 C 1S -0.09356 0.01783 -0.01221 -0.03268 -0.01965 6 1PX 0.00768 -0.01816 0.06251 0.12519 0.14481 7 1PY 0.05283 -0.02458 0.07200 0.10404 0.16294 8 1PZ -0.01300 0.03231 0.14304 0.21020 0.07297 9 3 C 1S 0.09359 0.01782 -0.01223 -0.03272 -0.01957 10 1PX -0.00775 -0.01818 0.06258 0.12529 0.14492 11 1PY 0.05277 0.02451 -0.07219 -0.10430 -0.16290 12 1PZ 0.01306 0.03236 0.14292 0.21004 0.07267 13 4 C 1S 0.02467 0.06634 0.01367 -0.01555 -0.03564 14 1PX -0.07680 -0.01900 -0.04711 -0.09174 0.08801 15 1PY -0.01241 0.03210 -0.14692 -0.22667 -0.20560 16 1PZ -0.01381 0.01561 0.04989 0.04572 -0.02613 17 5 C 1S -0.01973 -0.04249 -0.02277 0.00191 -0.02769 18 1PX -0.01114 0.00261 -0.07346 -0.19456 0.12076 19 1PY -0.01004 0.04392 -0.04401 -0.11153 -0.08482 20 1PZ 0.00174 -0.03625 -0.10572 -0.08288 -0.15791 21 6 C 1S 0.01975 -0.04249 -0.02275 0.00193 -0.02776 22 1PX 0.01116 0.00264 -0.07350 -0.19464 0.12068 23 1PY -0.01001 -0.04386 0.04412 0.11151 0.08519 24 1PZ -0.00173 -0.03632 -0.10564 -0.08268 -0.15782 25 7 H 1S -0.05039 0.00664 -0.11371 -0.18628 -0.14709 26 8 H 1S 0.00509 -0.02430 -0.03860 0.01754 -0.16014 27 9 H 1S 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0.00326 45 18 C 1S -0.00478 -0.00667 -0.00028 -0.05688 -0.00231 46 1PX 0.01037 0.01455 -0.00065 -0.22056 0.00708 47 1PY 0.00521 0.01554 0.02957 0.40540 0.00145 48 1PZ -0.00292 -0.00918 -0.01118 -0.18254 -0.00326 49 19 O 1S -0.00188 -0.00409 -0.00633 -0.04352 -0.00053 50 1PX 0.00083 0.00313 0.01136 0.13570 -0.00139 51 1PY 0.00333 0.00815 0.01258 0.05495 0.00157 52 1PZ 0.00148 0.00495 0.00897 0.10693 0.00096 53 20 O 1S 0.00188 -0.00409 0.00633 0.04352 0.00053 54 1PX -0.00083 0.00314 -0.01137 -0.13574 0.00139 55 1PY 0.00333 -0.00816 0.01258 0.05501 0.00158 56 1PZ -0.00147 0.00494 -0.00895 -0.10685 -0.00096 57 21 O 1S 0.00000 0.00275 0.00000 0.00000 0.00000 58 1PX 0.00000 -0.00941 -0.00001 -0.00020 0.00000 59 1PY 0.00096 0.00000 0.02314 0.49596 -0.00079 60 1PZ 0.00000 -0.00727 0.00002 0.00038 0.00000 61 22 H 1S 0.07990 0.21057 0.09025 -0.00532 0.07786 62 23 H 1S -0.07989 0.21064 -0.09019 0.00533 -0.07786 61 62 V V Eigenvalues -- 0.22297 0.22637 1 1 C 1S -0.00273 -0.00370 2 1PX 0.00951 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0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.81404 47 1PY 0.00000 0.83889 48 1PZ 0.00000 0.00000 0.78643 49 19 O 1S 0.00000 0.00000 0.00000 1.91048 50 1PX 0.00000 0.00000 0.00000 0.00000 1.57942 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.25626 52 1PZ 0.00000 1.51007 53 20 O 1S 0.00000 0.00000 1.91048 54 1PX 0.00000 0.00000 0.00000 1.57903 55 1PY 0.00000 0.00000 0.00000 0.00000 1.25609 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.51064 57 21 O 1S 0.00000 1.88380 58 1PX 0.00000 0.00000 1.53870 59 1PY 0.00000 0.00000 0.00000 1.19052 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.65167 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.89536 62 23 H 1S 0.00000 0.89536 Gross orbital populations: 1 1 1 C 1S 1.24421 2 1PX 0.92462 3 1PY 0.99990 4 1PZ 0.94204 5 2 C 1S 1.22099 6 1PX 0.96694 7 1PY 0.94283 8 1PZ 1.01732 9 3 C 1S 1.22099 10 1PX 0.96699 11 1PY 0.94282 12 1PZ 1.01728 13 4 C 1S 1.24421 14 1PX 0.92461 15 1PY 0.99995 16 1PZ 0.94199 17 5 C 1S 1.21267 18 1PX 1.03491 19 1PY 0.94685 20 1PZ 0.95330 21 6 C 1S 1.21267 22 1PX 1.03494 23 1PY 0.94692 24 1PZ 0.95321 25 7 H 1S 0.86185 26 8 H 1S 0.89737 27 9 H 1S 0.86219 28 10 H 1S 0.89737 29 11 H 1S 0.86219 30 12 H 1S 0.86185 31 13 C 1S 1.24552 32 1PX 0.97626 33 1PY 0.95539 34 1PZ 1.01161 35 14 H 1S 0.82270 36 15 C 1S 1.24552 37 1PX 0.97633 38 1PY 0.95541 39 1PZ 1.01154 40 16 H 1S 0.82270 41 17 C 1S 1.23721 42 1PX 0.81409 43 1PY 0.83892 44 1PZ 0.78636 45 18 C 1S 1.23721 46 1PX 0.81404 47 1PY 0.83889 48 1PZ 0.78643 49 19 O 1S 1.91048 50 1PX 1.57942 51 1PY 1.25626 52 1PZ 1.51007 53 20 O 1S 1.91048 54 1PX 1.57903 55 1PY 1.25609 56 1PZ 1.51064 57 21 O 1S 1.88380 58 1PX 1.53870 59 1PY 1.19052 60 1PZ 1.65167 61 22 H 1S 0.89536 62 23 H 1S 0.89536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110767 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148077 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148081 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.110763 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.147736 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.147739 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861849 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897370 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862188 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897368 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862186 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861850 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.188788 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.822698 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.188801 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.822698 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.676571 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.676572 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.256241 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.256245 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264685 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.895365 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.895361 Mulliken charges: 1 1 C -0.110767 2 C -0.148077 3 C -0.148081 4 C -0.110763 5 C -0.147736 6 C -0.147739 7 H 0.138151 8 H 0.102630 9 H 0.137812 10 H 0.102632 11 H 0.137814 12 H 0.138150 13 C -0.188788 14 H 0.177302 15 C -0.188801 16 H 0.177302 17 C 0.323429 18 C 0.323428 19 O -0.256241 20 O -0.256245 21 O -0.264685 22 H 0.104635 23 H 0.104639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027046 2 C -0.009926 3 C -0.009931 4 C 0.027049 5 C 0.059532 6 C 0.059530 13 C -0.011486 15 C -0.011499 17 C 0.323429 18 C 0.323428 19 O -0.256241 20 O -0.256245 21 O -0.264685 APT charges: 1 1 C -0.110767 2 C -0.148077 3 C -0.148081 4 C -0.110763 5 C -0.147736 6 C -0.147739 7 H 0.138151 8 H 0.102630 9 H 0.137812 10 H 0.102632 11 H 0.137814 12 H 0.138150 13 C -0.188788 14 H 0.177302 15 C -0.188801 16 H 0.177302 17 C 0.323429 18 C 0.323428 19 O -0.256241 20 O -0.256245 21 O -0.264685 22 H 0.104635 23 H 0.104639 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027046 2 C -0.009926 3 C -0.009931 4 C 0.027049 5 C 0.059532 6 C 0.059530 13 C -0.011486 15 C -0.011499 17 C 0.323429 18 C 0.323428 19 O -0.256241 20 O -0.256245 21 O -0.264685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8263 Y= -0.0005 Z= -1.9667 Tot= 5.2116 N-N= 4.700566436813D+02 E-N=-8.421868905065D+02 KE=-4.714872245984D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.558641 -1.372935 2 O -1.455185 -1.331207 3 O -1.448440 -1.217808 4 O -1.373814 -1.147448 5 O -1.242275 -1.114665 6 O -1.185736 -1.111973 7 O -1.182734 -1.104046 8 O -0.974394 -0.880785 9 O -0.894206 -0.844726 10 O -0.863364 -0.814706 11 O -0.834523 -0.753759 12 O -0.817061 -0.750195 13 O -0.682221 -0.634675 14 O -0.664707 -0.631245 15 O -0.654378 -0.616081 16 O -0.643900 -0.627963 17 O -0.634094 -0.609673 18 O -0.594175 -0.524469 19 O -0.582752 -0.559173 20 O -0.571436 -0.507643 21 O -0.556895 -0.522172 22 O -0.552237 -0.514377 23 O -0.547839 -0.508741 24 O -0.530844 -0.517131 25 O -0.518906 -0.511005 26 O -0.477404 -0.469939 27 O -0.467034 -0.497246 28 O -0.457533 -0.426253 29 O -0.455048 -0.450411 30 O -0.442491 -0.441508 31 O -0.436046 -0.397442 32 O -0.428460 -0.393917 33 O -0.373749 -0.385081 34 O -0.339504 -0.383963 35 V -0.043295 -0.297914 36 V -0.017754 -0.297406 37 V 0.036693 -0.253498 38 V 0.049274 -0.227728 39 V 0.061188 -0.247197 40 V 0.063458 -0.243792 41 V 0.087803 -0.258478 42 V 0.101123 -0.202992 43 V 0.117421 -0.256447 44 V 0.120781 -0.256675 45 V 0.125878 -0.289362 46 V 0.130639 -0.300987 47 V 0.136527 -0.286902 48 V 0.138141 -0.199065 49 V 0.143025 -0.212928 50 V 0.143887 -0.269854 51 V 0.150953 -0.268619 52 V 0.151859 -0.242441 53 V 0.157791 -0.282074 54 V 0.160458 -0.259594 55 V 0.161673 -0.238771 56 V 0.166990 -0.207749 57 V 0.180792 -0.205489 58 V 0.184822 -0.167088 59 V 0.192302 -0.112040 60 V 0.194986 -0.182118 61 V 0.222969 -0.079313 62 V 0.226369 -0.088173 Total kinetic energy from orbitals=-4.714872245984D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.171 -0.027 118.956 15.225 0.058 51.402 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012437141 -0.003695358 0.007060401 2 6 0.001237753 -0.002701325 0.001118154 3 6 0.001231706 0.002702271 0.001124291 4 6 -0.012436067 0.003673221 0.007063205 5 6 -0.000221139 0.000006157 0.000108500 6 6 -0.000219922 -0.000007322 0.000111367 7 1 0.000645435 0.000209201 -0.000524007 8 1 0.000346809 0.000122495 0.000402985 9 1 -0.000429227 0.000133764 0.000374353 10 1 0.000346585 -0.000122723 0.000402539 11 1 -0.000429973 -0.000135753 0.000374665 12 1 0.000644616 -0.000207370 -0.000523852 13 6 0.010121524 0.002841431 -0.010169477 14 1 -0.000725669 -0.000111184 0.000913554 15 6 0.010123450 -0.002816280 -0.010175088 16 1 -0.000725352 0.000108869 0.000913645 17 6 0.001492306 0.000068296 -0.000039354 18 6 0.001490124 -0.000067105 -0.000037402 19 8 -0.000436907 0.000300691 0.000186839 20 8 -0.000435239 -0.000301567 0.000185218 21 8 0.000684904 -0.000001131 0.001928955 22 1 0.000065298 0.000031288 -0.000399626 23 1 0.000066124 -0.000030567 -0.000399866 ------------------------------------------------------------------- Cartesian Forces: Max 0.012437141 RMS 0.003610572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013808 at pt 19 Maximum DWI gradient std dev = 0.022479309 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 0.53053 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.485315 -1.369241 0.161538 2 6 0 -2.362194 -0.711776 -0.658996 3 6 0 -2.362787 0.710835 -0.657821 4 6 0 -1.486475 1.367693 0.163801 5 6 0 -1.036645 0.759290 1.443621 6 6 0 -1.036068 -0.762567 1.442382 7 1 0 -2.946234 -1.246707 -1.421984 8 1 0 -1.751993 -1.128478 2.232818 9 1 0 -1.292717 2.446287 0.049669 10 1 0 -1.752760 1.123373 2.234727 11 1 0 -1.290624 -2.447478 0.045628 12 1 0 -2.947270 1.246531 -1.419933 13 6 0 0.271136 -0.688015 -1.129621 14 1 0 -0.164919 -1.361791 -1.869802 15 6 0 0.270556 0.690070 -1.128538 16 1 0 -0.166108 1.364645 -1.867629 17 6 0 1.366223 -1.138880 -0.226385 18 6 0 1.365321 1.140433 -0.224663 19 8 0 1.818734 2.220307 0.114346 20 8 0 1.820441 -2.218910 0.111052 21 8 0 2.013282 0.000639 0.294026 22 1 0 -0.023542 1.145907 1.737453 23 1 0 -0.022703 -1.148892 1.735695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369107 0.000000 3 C 2.401671 1.422612 0.000000 4 C 2.736936 2.401681 1.369105 0.000000 5 C 2.525012 2.888271 2.485369 1.486754 0.000000 6 C 1.486755 2.485353 2.888244 2.525004 1.521858 7 H 2.157971 1.099730 2.180900 3.388318 3.985253 8 H 2.102210 2.984724 3.480221 3.253030 2.167539 9 H 3.822024 3.408717 2.158098 1.101786 2.203323 10 H 3.253116 3.480347 2.984821 2.102222 1.127487 11 H 1.101786 2.158105 3.408711 3.822022 3.507456 12 H 3.388308 2.180896 1.099730 2.157966 3.476756 13 C 2.283918 2.675159 3.019425 2.998012 3.229018 14 H 2.422776 2.591637 3.255042 3.651320 4.029598 15 C 2.998023 3.019439 2.675164 2.283960 2.886099 16 H 3.651296 3.255013 2.591621 2.422826 3.476875 17 C 2.887009 3.777653 4.184865 3.817466 3.487943 18 C 3.817557 4.184935 3.777693 2.887090 2.949217 19 O 4.878917 5.164816 4.512191 3.413767 3.471992 20 O 3.413577 4.512079 5.164684 4.878750 4.336860 21 O 3.759562 4.534377 4.534354 3.759534 3.346517 22 H 3.308513 3.829262 3.376195 2.160033 1.123472 23 H 2.160036 3.376215 3.829294 3.308576 2.180492 6 7 8 9 10 6 C 0.000000 7 H 3.476740 0.000000 8 H 1.127488 3.846787 0.000000 9 H 3.507458 4.305588 4.213790 0.000000 10 H 2.167539 4.518097 2.251852 2.595424 0.000000 11 H 2.203326 2.517296 2.595462 4.893767 4.213870 12 H 3.985225 2.493239 4.517959 2.517278 3.846891 13 C 2.886094 3.278579 3.948804 3.695972 4.323901 14 H 3.476857 2.819485 4.405080 4.411094 5.054150 15 C 3.229094 3.766292 4.323949 2.629884 3.948812 16 H 4.029645 3.840164 5.054143 2.472898 4.405111 17 C 2.949135 4.476424 3.971280 4.472090 4.571971 18 C 3.488139 5.071638 4.572178 2.974168 3.971312 19 O 4.337178 6.089780 5.334077 3.120317 4.295911 20 O 3.471746 5.100644 4.295721 5.608884 5.333725 21 O 3.346601 5.394197 4.383049 4.119531 4.382913 22 H 2.180493 4.924305 2.899268 2.480002 1.799440 23 H 1.123471 4.304362 1.799442 4.169044 2.899192 11 12 13 14 15 11 H 0.000000 12 H 4.305584 0.000000 13 C 2.629831 3.766283 0.000000 14 H 2.472812 3.840209 1.091781 0.000000 15 C 3.695965 3.278562 1.378086 2.224690 0.000000 16 H 4.411051 2.819440 2.224692 2.726437 1.091780 17 C 2.974097 5.071584 1.489406 2.257189 2.315043 18 C 4.472158 4.476423 2.315040 3.362921 1.489404 19 O 5.609014 5.100691 3.521485 4.550072 2.506639 20 O 3.120136 6.089685 2.506642 2.932590 3.521489 21 O 4.119559 5.394162 2.352889 3.359006 2.352890 22 H 4.168954 4.304347 3.416170 4.395546 2.916879 23 H 2.479974 4.924341 2.916981 3.614575 3.416374 16 17 18 19 20 16 H 0.000000 17 C 3.362939 0.000000 18 C 2.257185 2.279314 0.000000 19 O 2.932573 3.406612 1.219279 0.000000 20 O 4.550101 1.219279 3.406614 4.439219 0.000000 21 O 3.359018 1.409970 1.409972 2.235411 2.235411 22 H 3.614525 3.317885 2.403928 2.680073 4.167427 23 H 4.395722 2.403950 3.318225 4.167873 2.679848 21 22 23 21 O 0.000000 22 H 2.746593 0.000000 23 H 2.746828 2.294799 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2114634 0.8728867 0.6716639 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7358106101 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000083 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. 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) = -0.557843332900E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9988 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 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= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.58D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.25D-05 Max=3.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.28D-06 Max=6.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.55D-07 Max=1.03D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.43D-07 Max=2.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=4.05D-08 Max=3.83D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.61D-09 Max=9.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.55978 -1.45410 -1.45018 -1.37592 -1.24635 Alpha occ. eigenvalues -- -1.18394 -1.18322 -0.97567 -0.89484 -0.86093 Alpha occ. eigenvalues -- -0.83569 -0.81988 -0.68350 -0.66488 -0.65419 Alpha occ. eigenvalues -- -0.64328 -0.63448 -0.59598 -0.58245 -0.57167 Alpha occ. eigenvalues -- -0.55769 -0.55405 -0.54997 -0.53121 -0.51701 Alpha occ. eigenvalues -- -0.47610 -0.46621 -0.45845 -0.45456 -0.44136 Alpha occ. eigenvalues -- -0.43753 -0.42987 -0.37790 -0.33899 Alpha virt. eigenvalues -- -0.04404 -0.01593 0.03805 0.04780 0.06033 Alpha virt. eigenvalues -- 0.06181 0.08530 0.09903 0.11824 0.12151 Alpha virt. eigenvalues -- 0.12685 0.13191 0.13747 0.13809 0.14261 Alpha virt. eigenvalues -- 0.14306 0.15055 0.15227 0.15878 0.16121 Alpha virt. eigenvalues -- 0.16344 0.16838 0.18298 0.18617 0.19089 Alpha virt. eigenvalues -- 0.19681 0.22148 0.22479 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55978 -1.45410 -1.45018 -1.37592 -1.24635 1 1 C 1S 0.13710 0.33968 0.02584 0.04773 -0.06921 2 1PX 0.00941 -0.03144 0.00794 -0.00837 0.03225 3 1PY 0.03791 0.09553 -0.00083 0.00954 -0.02048 4 1PZ -0.00284 0.00266 -0.00075 0.00585 -0.04854 5 2 C 1S 0.11820 0.35089 0.00866 0.04875 -0.06214 6 1PX 0.03363 0.06926 0.00443 0.00541 0.00821 7 1PY 0.01615 0.05083 -0.00532 0.00632 -0.00957 8 1PZ 0.02163 0.06491 0.00208 0.01101 -0.03085 9 3 C 1S 0.11820 0.35089 -0.00897 0.04874 -0.06214 10 1PX 0.03364 0.06929 -0.00448 0.00541 0.00820 11 1PY -0.01616 -0.05088 -0.00527 -0.00634 0.00962 12 1PZ 0.02160 0.06482 -0.00215 0.01099 -0.03083 13 4 C 1S 0.13709 0.33965 -0.02614 0.04772 -0.06922 14 1PX 0.00944 -0.03137 -0.00791 -0.00836 0.03223 15 1PY -0.03790 -0.09556 -0.00075 -0.00955 0.02059 16 1PZ -0.00291 0.00250 0.00075 0.00583 -0.04850 17 5 C 1S 0.12805 0.30667 -0.01631 0.04958 -0.16045 18 1PX 0.00169 -0.03480 -0.00392 -0.00697 0.01948 19 1PY -0.01707 -0.04371 -0.00840 -0.00501 0.02793 20 1PZ -0.03422 -0.07144 0.00555 -0.00716 -0.00006 21 6 C 1S 0.12805 0.30668 0.01605 0.04959 -0.16044 22 1PX 0.00167 -0.03483 0.00396 -0.00698 0.01950 23 1PY 0.01713 0.04379 -0.00842 0.00501 -0.02792 24 1PZ -0.03419 -0.07137 -0.00550 -0.00715 -0.00010 25 7 H 1S 0.02957 0.09135 0.00290 0.01304 -0.01412 26 8 H 1S 0.03570 0.09685 0.00448 0.01747 -0.06140 27 9 H 1S 0.04098 0.08920 -0.01372 0.01519 -0.01073 28 10 H 1S 0.03570 0.09684 -0.00456 0.01746 -0.06140 29 11 H 1S 0.04098 0.08921 0.01364 0.01520 -0.01072 30 12 H 1S 0.02957 0.09134 -0.00298 0.01304 -0.01412 31 13 C 1S 0.27731 0.06250 0.06575 -0.10641 0.48950 32 1PX 0.05680 -0.06125 0.03037 -0.02326 0.03272 33 1PY 0.05590 0.01581 -0.04524 -0.06190 0.12344 34 1PZ 0.06249 0.00158 0.02545 -0.01021 -0.00079 35 14 H 1S 0.07105 0.03524 0.02548 -0.01630 0.14982 36 15 C 1S 0.27731 0.06244 -0.06581 -0.10641 0.48950 37 1PX 0.05685 -0.06126 -0.03028 -0.02331 0.03283 38 1PY -0.05595 -0.01590 -0.04520 0.06190 -0.12341 39 1PZ 0.06240 0.00153 -0.02552 -0.01012 -0.00099 40 16 H 1S 0.07105 0.03521 -0.02551 -0.01630 0.14982 41 17 C 1S 0.37952 -0.14137 0.33403 0.05958 0.07598 42 1PX 0.02311 -0.07097 0.07371 0.04205 -0.15943 43 1PY 0.07064 0.00691 -0.17669 -0.29515 -0.01493 44 1PZ 0.02357 -0.03610 0.05566 0.03322 -0.14099 45 18 C 1S 0.37951 -0.14167 -0.33391 0.05958 0.07598 46 1PX 0.02317 -0.07103 -0.07352 0.04182 -0.15945 47 1PY -0.07066 -0.00707 -0.17666 0.29513 0.01502 48 1PZ 0.02346 -0.03616 -0.05589 0.03366 -0.14097 49 19 O 1S 0.22661 -0.17497 -0.54594 0.51117 -0.05000 50 1PX -0.03551 0.01293 0.06877 -0.05826 -0.02613 51 1PY -0.09739 0.05940 0.15976 -0.10139 0.01858 52 1PZ -0.02468 0.01459 0.05083 -0.04245 -0.02555 53 20 O 1S 0.22662 -0.17449 0.54609 0.51116 -0.05000 54 1PX -0.03558 0.01291 -0.06890 -0.05833 -0.02612 55 1PY 0.09740 -0.05927 0.15983 0.10140 -0.01856 56 1PZ -0.02454 0.01446 -0.05061 -0.04230 -0.02558 57 21 O 1S 0.49509 -0.25960 0.00011 -0.44528 -0.48837 58 1PX -0.12032 0.03494 0.00003 0.08460 -0.00630 59 1PY 0.00002 -0.00007 -0.12157 -0.00002 0.00001 60 1PZ -0.09357 0.03631 -0.00011 0.06837 -0.01186 61 22 H 1S 0.05434 0.08286 -0.01715 0.01594 -0.04740 62 23 H 1S 0.05433 0.08288 0.01709 0.01595 -0.04740 6 7 8 9 10 O O O O O Eigenvalues -- -1.18394 -1.18322 -0.97567 -0.89484 -0.86093 1 1 C 1S -0.03167 -0.48462 -0.07995 -0.02579 0.38944 2 1PX 0.11534 0.02887 0.05352 0.15452 0.02747 3 1PY -0.01756 -0.01035 -0.00535 -0.00641 -0.11363 4 1PZ 0.17110 0.00036 -0.01558 0.26335 -0.01208 5 2 C 1S -0.41916 -0.25818 -0.07035 -0.29856 -0.22171 6 1PX -0.00054 -0.07692 -0.00365 -0.02498 0.16206 7 1PY -0.08839 0.15100 0.04060 0.16836 -0.22869 8 1PZ 0.02401 -0.06931 -0.02227 0.01132 0.14253 9 3 C 1S -0.41873 0.25889 0.07034 0.29856 -0.22170 10 1PX -0.00049 0.07680 0.00362 0.02484 0.16187 11 1PY 0.08861 0.15080 0.04057 0.16840 0.22860 12 1PZ 0.02427 0.06951 0.02234 -0.01103 0.14291 13 4 C 1S -0.03085 0.48468 0.07996 0.02579 0.38944 14 1PX 0.11528 -0.02905 -0.05351 -0.15453 0.02736 15 1PY 0.01736 -0.01040 -0.00542 -0.00611 0.11367 16 1PZ 0.17113 -0.00067 0.01557 -0.26336 -0.01190 17 5 C 1S 0.42502 0.24233 0.04277 -0.38154 -0.16666 18 1PX 0.02384 -0.03164 -0.02306 -0.01152 -0.04972 19 1PY -0.08215 0.12255 0.02147 -0.18039 0.16053 20 1PZ 0.03191 -0.08304 -0.00752 -0.00970 -0.17462 21 6 C 1S 0.42461 -0.24304 -0.04278 0.38155 -0.16665 22 1PX 0.02383 0.03150 0.02305 0.01166 -0.04958 23 1PY 0.08232 0.12230 0.02147 -0.18039 -0.16029 24 1PZ 0.03219 0.08319 0.00755 0.00941 -0.17488 25 7 H 1S -0.15022 -0.09267 -0.02869 -0.16251 -0.13354 26 8 H 1S 0.15103 -0.09194 -0.02459 0.18024 -0.08867 27 9 H 1S -0.00273 0.18085 0.01910 0.00711 0.22580 28 10 H 1S 0.15119 0.09169 0.02458 -0.18024 -0.08867 29 11 H 1S -0.00303 -0.18084 -0.01910 -0.00711 0.22580 30 12 H 1S -0.15006 0.09292 0.02869 0.16251 -0.13354 31 13 C 1S 0.04606 -0.09193 0.32320 -0.06247 -0.00062 32 1PX 0.02750 0.02052 0.08905 0.01537 -0.07205 33 1PY 0.01235 0.05305 -0.17605 0.03725 -0.03112 34 1PZ 0.02118 -0.02082 0.05401 0.01757 -0.00038 35 14 H 1S -0.00391 -0.05675 0.14702 -0.05625 0.03065 36 15 C 1S 0.04621 0.09187 -0.32320 0.06247 -0.00064 37 1PX 0.02748 -0.02061 -0.08891 -0.01540 -0.07207 38 1PY -0.01227 0.05301 -0.17604 0.03726 0.03104 39 1PZ 0.02119 0.02087 -0.05428 -0.01751 -0.00032 40 16 H 1S -0.00381 0.05676 -0.14702 0.05625 0.03063 41 17 C 1S 0.01732 -0.03300 0.37688 0.01576 -0.05241 42 1PX -0.04273 0.04643 -0.09272 0.01535 0.00576 43 1PY 0.00341 -0.01996 0.11375 0.01663 -0.01850 44 1PZ -0.01314 0.01719 -0.07990 0.03999 0.02105 45 18 C 1S 0.01737 0.03297 -0.37688 -0.01576 -0.05238 46 1PX -0.04280 -0.04635 0.09264 -0.01537 0.00577 47 1PY -0.00346 -0.01996 0.11370 0.01668 0.01845 48 1PZ -0.01317 -0.01720 0.08006 -0.03997 0.02111 49 19 O 1S -0.02996 -0.07113 0.30334 0.02322 0.02119 50 1PX -0.00934 -0.00967 0.05549 0.00153 0.00294 51 1PY 0.00435 0.00580 0.10017 0.01786 0.01686 52 1PZ 0.00118 0.00005 0.04608 -0.01706 0.00939 53 20 O 1S -0.02985 0.07119 -0.30334 -0.02323 0.02122 54 1PX -0.00932 0.00968 -0.05556 -0.00155 0.00294 55 1PY -0.00435 0.00582 0.10019 0.01784 -0.01690 56 1PZ 0.00117 -0.00005 -0.04593 0.01708 0.00936 57 21 O 1S -0.10053 0.00007 0.00000 0.00000 0.07434 58 1PX -0.01299 0.00001 0.00010 0.00002 0.03931 59 1PY 0.00000 0.00515 -0.25912 -0.05389 0.00003 60 1PZ 0.00376 0.00000 -0.00020 -0.00004 0.03540 61 22 H 1S 0.16146 0.08830 0.00044 -0.19123 -0.08744 62 23 H 1S 0.16131 -0.08857 -0.00045 0.19124 -0.08744 11 12 13 14 15 O O O O O Eigenvalues -- -0.83569 -0.81988 -0.68350 -0.66488 -0.65419 1 1 C 1S -0.02517 0.06417 0.01586 -0.01328 -0.03550 2 1PX 0.07324 -0.01803 -0.04781 -0.09347 0.07593 3 1PY -0.01224 -0.02941 0.13133 0.22047 0.22205 4 1PZ 0.01545 0.01306 0.04835 0.05039 -0.01998 5 2 C 1S -0.09027 0.01731 -0.01004 -0.03150 -0.02176 6 1PX 0.00746 -0.01703 0.05159 0.11462 0.15299 7 1PY 0.05064 -0.02364 0.06236 0.09976 0.16775 8 1PZ -0.01306 0.03187 0.13429 0.20887 0.09520 9 3 C 1S 0.09030 0.01730 -0.01005 -0.03153 -0.02171 10 1PX -0.00753 -0.01705 0.05165 0.11471 0.15311 11 1PY 0.05058 0.02357 -0.06254 -0.10003 -0.16776 12 1PZ 0.01313 0.03191 0.13420 0.20872 0.09490 13 4 C 1S 0.02511 0.06417 0.01588 -0.01325 -0.03556 14 1PX -0.07323 -0.01805 -0.04768 -0.09327 0.07610 15 1PY -0.01229 0.02938 -0.13144 -0.22061 -0.22198 16 1PZ -0.01547 0.01310 0.04814 0.05004 -0.02036 17 5 C 1S -0.02125 -0.04187 -0.02100 0.00289 -0.02886 18 1PX -0.01046 0.00288 -0.07330 -0.20071 0.10017 19 1PY -0.01075 0.04184 -0.03779 -0.10760 -0.09060 20 1PZ 0.00151 -0.03488 -0.09479 -0.07854 -0.16666 21 6 C 1S 0.02127 -0.04188 -0.02099 0.00291 -0.02891 22 1PX 0.01048 0.00291 -0.07333 -0.20079 0.10009 23 1PY -0.01072 -0.04178 0.03788 0.10757 0.09096 24 1PZ -0.00150 -0.03495 -0.09472 -0.07835 -0.16654 25 7 H 1S -0.04795 0.00558 -0.10234 -0.18035 -0.16187 26 8 H 1S 0.00616 -0.02409 -0.03188 0.02260 -0.15749 27 9 H 1S -0.00830 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1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.23710 42 1PX 0.00000 0.81338 43 1PY 0.00000 0.00000 0.83925 44 1PZ 0.00000 0.00000 0.00000 0.78701 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.23710 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.81333 47 1PY 0.00000 0.83922 48 1PZ 0.00000 0.00000 0.78709 49 19 O 1S 0.00000 0.00000 0.00000 1.91041 50 1PX 0.00000 0.00000 0.00000 0.00000 1.57595 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.25527 52 1PZ 0.00000 1.51162 53 20 O 1S 0.00000 0.00000 1.91041 54 1PX 0.00000 0.00000 0.00000 1.57556 55 1PY 0.00000 0.00000 0.00000 0.00000 1.25510 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.51219 57 21 O 1S 0.00000 1.88389 58 1PX 0.00000 0.00000 1.53929 59 1PY 0.00000 0.00000 0.00000 1.19057 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.65069 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.89656 62 23 H 1S 0.00000 0.89655 Gross orbital populations: 1 1 1 C 1S 1.24262 2 1PX 0.93336 3 1PY 1.00044 4 1PZ 0.94538 5 2 C 1S 1.22051 6 1PX 0.96957 7 1PY 0.94177 8 1PZ 1.01629 9 3 C 1S 1.22051 10 1PX 0.96962 11 1PY 0.94177 12 1PZ 1.01624 13 4 C 1S 1.24262 14 1PX 0.93335 15 1PY 1.00048 16 1PZ 0.94534 17 5 C 1S 1.21227 18 1PX 1.03310 19 1PY 0.94624 20 1PZ 0.95511 21 6 C 1S 1.21227 22 1PX 1.03313 23 1PY 0.94631 24 1PZ 0.95501 25 7 H 1S 0.86277 26 8 H 1S 0.89752 27 9 H 1S 0.86259 28 10 H 1S 0.89752 29 11 H 1S 0.86259 30 12 H 1S 0.86277 31 13 C 1S 1.24483 32 1PX 0.97456 33 1PY 0.95589 34 1PZ 1.00639 35 14 H 1S 0.82002 36 15 C 1S 1.24483 37 1PX 0.97463 38 1PY 0.95592 39 1PZ 1.00631 40 16 H 1S 0.82002 41 17 C 1S 1.23710 42 1PX 0.81338 43 1PY 0.83925 44 1PZ 0.78701 45 18 C 1S 1.23710 46 1PX 0.81333 47 1PY 0.83922 48 1PZ 0.78709 49 19 O 1S 1.91041 50 1PX 1.57595 51 1PY 1.25527 52 1PZ 1.51162 53 20 O 1S 1.91041 54 1PX 1.57556 55 1PY 1.25510 56 1PZ 1.51219 57 21 O 1S 1.88389 58 1PX 1.53929 59 1PY 1.19057 60 1PZ 1.65069 61 22 H 1S 0.89656 62 23 H 1S 0.89655 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.121801 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148142 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148144 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.121799 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.146716 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146720 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862771 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897521 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862588 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897519 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862586 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862772 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.181669 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.820022 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.181680 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.820021 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.676739 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.676740 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.253254 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.253257 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264430 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.896557 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.896553 Mulliken charges: 1 1 C -0.121801 2 C -0.148142 3 C -0.148144 4 C -0.121799 5 C -0.146716 6 C -0.146720 7 H 0.137229 8 H 0.102479 9 H 0.137412 10 H 0.102481 11 H 0.137414 12 H 0.137228 13 C -0.181669 14 H 0.179978 15 C -0.181680 16 H 0.179979 17 C 0.323261 18 C 0.323260 19 O -0.253254 20 O -0.253257 21 O -0.264430 22 H 0.103443 23 H 0.103447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015613 2 C -0.010913 3 C -0.010916 4 C 0.015614 5 C 0.059207 6 C 0.059207 13 C -0.001691 15 C -0.001701 17 C 0.323261 18 C 0.323260 19 O -0.253254 20 O -0.253257 21 O -0.264430 APT charges: 1 1 C -0.121801 2 C -0.148142 3 C -0.148144 4 C -0.121799 5 C -0.146716 6 C -0.146720 7 H 0.137229 8 H 0.102479 9 H 0.137412 10 H 0.102481 11 H 0.137414 12 H 0.137228 13 C -0.181669 14 H 0.179978 15 C -0.181680 16 H 0.179979 17 C 0.323261 18 C 0.323260 19 O -0.253254 20 O -0.253257 21 O -0.264430 22 H 0.103443 23 H 0.103447 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015613 2 C -0.010913 3 C -0.010916 4 C 0.015614 5 C 0.059207 6 C 0.059207 13 C -0.001691 15 C -0.001701 17 C 0.323261 18 C 0.323260 19 O -0.253254 20 O -0.253257 21 O -0.264430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6262 Y= -0.0004 Z= -2.0406 Tot= 5.0562 N-N= 4.697358106101D+02 E-N=-8.415142283017D+02 KE=-4.714526824363D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.559781 -1.370978 2 O -1.454097 -1.332482 3 O -1.450184 -1.217767 4 O -1.375919 -1.148112 5 O -1.246350 -1.115123 6 O -1.183943 -1.111764 7 O -1.183217 -1.104862 8 O -0.975668 -0.880465 9 O -0.894838 -0.845633 10 O -0.860927 -0.813880 11 O -0.835690 -0.753540 12 O -0.819883 -0.750491 13 O -0.683500 -0.633067 14 O -0.664879 -0.630841 15 O -0.654194 -0.616889 16 O -0.643281 -0.615722 17 O -0.634480 -0.621404 18 O -0.595980 -0.524319 19 O -0.582452 -0.561605 20 O -0.571675 -0.506620 21 O -0.557691 -0.521923 22 O -0.554047 -0.513874 23 O -0.549965 -0.508972 24 O -0.531212 -0.518183 25 O -0.517015 -0.510483 26 O -0.476105 -0.467175 27 O -0.466206 -0.498763 28 O -0.458453 -0.427776 29 O -0.454564 -0.448930 30 O -0.441363 -0.438283 31 O -0.437531 -0.400260 32 O -0.429870 -0.393733 33 O -0.377896 -0.386529 34 O -0.338993 -0.382187 35 V -0.044038 -0.298100 36 V -0.015928 -0.297395 37 V 0.038047 -0.252582 38 V 0.047801 -0.227878 39 V 0.060329 -0.246703 40 V 0.061805 -0.243463 41 V 0.085305 -0.260556 42 V 0.099027 -0.202902 43 V 0.118241 -0.258243 44 V 0.121511 -0.257207 45 V 0.126850 -0.288650 46 V 0.131911 -0.300855 47 V 0.137471 -0.198753 48 V 0.138091 -0.287492 49 V 0.142607 -0.270273 50 V 0.143060 -0.213471 51 V 0.150553 -0.239960 52 V 0.152269 -0.272006 53 V 0.158779 -0.284774 54 V 0.161215 -0.257706 55 V 0.163439 -0.235072 56 V 0.168379 -0.207702 57 V 0.182980 -0.201552 58 V 0.186172 -0.167082 59 V 0.190889 -0.112253 60 V 0.196806 -0.180180 61 V 0.221476 -0.079150 62 V 0.224794 -0.088113 Total kinetic energy from orbitals=-4.714526824363D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 73.395 -0.031 118.399 17.672 0.059 51.458 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014264853 -0.004351329 0.008429947 2 6 0.001095115 -0.002541150 0.001010964 3 6 0.001090481 0.002541950 0.001016493 4 6 -0.014264911 0.004324636 0.008434067 5 6 -0.000564553 0.000030364 0.000437892 6 6 -0.000563503 -0.000032033 0.000439841 7 1 0.000712665 0.000219992 -0.000599402 8 1 0.000476515 0.000144698 0.000571023 9 1 -0.000722959 0.000240365 0.000574036 10 1 0.000476262 -0.000145260 0.000570276 11 1 -0.000723442 -0.000242079 0.000574004 12 1 0.000712130 -0.000218169 -0.000599261 13 6 0.011794405 0.002565014 -0.011905315 14 1 -0.000709815 -0.000144301 0.000883154 15 6 0.011796120 -0.002536403 -0.011910086 16 1 -0.000709628 0.000142273 0.000883063 17 6 0.002269743 0.000161828 -0.000576534 18 6 0.002268466 -0.000159090 -0.000575057 19 8 -0.000551135 0.000451256 0.000379430 20 8 -0.000549454 -0.000452092 0.000377174 21 8 0.000754645 -0.000001573 0.002657016 22 1 0.000088714 0.000019767 -0.000536329 23 1 0.000088989 -0.000018664 -0.000536396 ------------------------------------------------------------------- Cartesian Forces: Max 0.014264911 RMS 0.004184147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010291 at pt 45 Maximum DWI gradient std dev = 0.014085837 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 0.79575 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501439 -1.373992 0.170952 2 6 0 -2.360942 -0.714633 -0.657837 3 6 0 -2.361541 0.713693 -0.656656 4 6 0 -1.502599 1.372414 0.173220 5 6 0 -1.037437 0.759313 1.444307 6 6 0 -1.036859 -0.762592 1.443071 7 1 0 -2.937349 -1.244233 -1.430328 8 1 0 -1.745405 -1.126752 2.241313 9 1 0 -1.303888 2.449892 0.058191 10 1 0 -1.746175 1.121638 2.243213 11 1 0 -1.301800 -2.451107 0.054149 12 1 0 -2.938391 1.244081 -1.428274 13 6 0 0.284524 -0.684894 -1.142841 14 1 0 -0.174898 -1.365967 -1.861357 15 6 0 0.283947 0.686981 -1.141764 16 1 0 -0.176086 1.368798 -1.859181 17 6 0 1.369091 -1.138682 -0.227370 18 6 0 1.368187 1.140239 -0.225646 19 8 0 1.818259 2.220721 0.114743 20 8 0 1.819967 -2.219324 0.111447 21 8 0 2.013877 0.000637 0.296431 22 1 0 -0.022080 1.146031 1.729986 23 1 0 -0.021238 -1.149001 1.728227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363961 0.000000 3 C 2.404815 1.428326 0.000000 4 C 2.746407 2.404823 1.363961 0.000000 5 C 2.527394 2.888458 2.483823 1.485911 0.000000 6 C 1.485911 2.483810 2.888434 2.527387 1.521905 7 H 2.154709 1.099755 2.182566 3.387730 3.985898 8 H 2.099296 2.992290 3.487848 3.252967 2.166489 9 H 3.830643 3.412371 2.154999 1.101669 2.202356 10 H 3.253049 3.487968 2.992379 2.099307 1.127758 11 H 1.101669 2.155005 3.412367 3.830641 3.508450 12 H 3.387722 2.182563 1.099756 2.154705 3.478556 13 C 2.321761 2.689722 3.032174 3.026275 3.244480 14 H 2.426944 2.579048 3.249260 3.660741 4.023457 15 C 3.026290 3.032185 2.689730 2.321798 2.905004 16 H 3.660723 3.249232 2.579038 2.426995 3.467915 17 C 2.907572 3.778659 4.187265 3.835711 3.491170 18 C 3.835805 4.187331 3.778701 2.907647 2.953113 19 O 4.893416 5.165163 4.509647 3.427994 3.472529 20 O 3.427808 4.509534 5.165034 4.893245 4.337460 21 O 3.776612 4.534456 4.534435 3.776580 3.347197 22 H 3.312040 3.825447 3.369875 2.160257 1.123439 23 H 2.160260 3.369895 3.825482 3.312101 2.180581 6 7 8 9 10 6 C 0.000000 7 H 3.478543 0.000000 8 H 1.127759 3.862056 0.000000 9 H 3.508454 4.304699 4.213471 0.000000 10 H 2.166489 4.528922 2.248390 2.595033 0.000000 11 H 2.202359 2.516989 2.595070 4.901001 4.213547 12 H 3.985873 2.488315 4.528789 2.516974 3.862148 13 C 2.905001 3.282678 3.970938 3.713814 4.341964 14 H 3.467893 2.798525 4.399502 4.418151 5.050206 15 C 3.244558 3.766909 4.342016 2.658753 3.970943 16 H 4.023508 3.825757 5.050206 2.473260 4.399534 17 C 2.953034 4.472546 3.974245 4.483774 4.573588 18 C 3.491364 5.067011 4.573794 2.989271 3.974275 19 O 4.337777 6.083499 5.331751 3.131057 4.294596 20 O 3.472283 5.095089 4.294406 5.618086 5.331400 21 O 3.347282 5.389438 4.380157 4.130760 4.380022 22 H 2.180582 4.919323 2.897731 2.477496 1.799027 23 H 1.123438 4.299912 1.799029 4.169681 2.897657 11 12 13 14 15 11 H 0.000000 12 H 4.304697 0.000000 13 C 2.658706 3.766908 0.000000 14 H 2.473176 3.825807 1.091418 0.000000 15 C 3.713811 3.282668 1.371875 2.223274 0.000000 16 H 4.418114 2.798493 2.223276 2.734765 1.091418 17 C 2.989209 5.066965 1.490066 2.259530 2.312293 18 C 4.483846 4.472551 2.312289 3.367154 1.490064 19 O 5.618222 5.095140 3.518019 4.554336 2.507047 20 O 3.130884 6.083411 2.507050 2.932518 3.518025 21 O 4.130795 5.389408 2.352046 3.363687 2.352048 22 H 4.169594 4.299895 3.420443 4.385343 2.924265 23 H 2.477470 4.919362 2.924366 3.599417 3.420645 16 17 18 19 20 16 H 0.000000 17 C 3.367170 0.000000 18 C 2.259526 2.278922 0.000000 19 O 2.932501 3.406521 1.218963 0.000000 20 O 4.554363 1.218964 3.406523 4.440047 0.000000 21 O 3.363698 1.410023 1.410025 2.236079 2.236079 22 H 3.599370 3.314591 2.399453 2.674101 4.163943 23 H 4.385520 2.399474 3.314927 4.164385 2.673875 21 22 23 21 O 0.000000 22 H 2.740827 0.000000 23 H 2.741059 2.295033 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2078856 0.8696252 0.6701273 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3694800374 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000085 0.000000 0.000183 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. 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) = -0.585885370253E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9988 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 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= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.01D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.07D-04 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.12D-05 Max=2.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.88D-06 Max=5.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.83D-07 Max=9.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.17D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 28 RMS=3.33D-08 Max=2.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.41D-09 Max=7.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.56054 -1.45287 -1.45164 -1.37770 -1.24973 Alpha occ. eigenvalues -- -1.18349 -1.18249 -0.97674 -0.89535 -0.85896 Alpha occ. eigenvalues -- -0.83672 -0.82220 -0.68461 -0.66503 -0.65392 Alpha occ. eigenvalues -- -0.64318 -0.63434 -0.59755 -0.58219 -0.57181 Alpha occ. eigenvalues -- -0.55840 -0.55555 -0.55171 -0.53151 -0.51542 Alpha occ. eigenvalues -- -0.47498 -0.46571 -0.45910 -0.45398 -0.44073 Alpha occ. eigenvalues -- -0.43854 -0.43109 -0.38187 -0.33878 Alpha virt. eigenvalues -- -0.04463 -0.01422 0.03930 0.04654 0.05960 Alpha virt. eigenvalues -- 0.06037 0.08313 0.09730 0.11897 0.12207 Alpha virt. eigenvalues -- 0.12763 0.13295 0.13671 0.13930 0.14155 Alpha virt. eigenvalues -- 0.14310 0.14944 0.15328 0.15958 0.16186 Alpha virt. eigenvalues -- 0.16491 0.16956 0.18481 0.18731 0.18968 Alpha virt. eigenvalues -- 0.19832 0.22020 0.22343 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.56054 -1.45287 -1.45164 -1.37770 -1.24973 1 1 C 1S 0.13038 0.34273 0.02449 0.04907 0.07042 2 1PX 0.00945 -0.02992 0.00763 -0.00799 -0.02993 3 1PY 0.03614 0.09663 -0.00083 0.01013 0.02080 4 1PZ -0.00300 0.00165 -0.00072 0.00560 0.04545 5 2 C 1S 0.11254 0.35266 0.00813 0.04950 0.06160 6 1PX 0.03207 0.06921 0.00423 0.00558 -0.00761 7 1PY 0.01502 0.04980 -0.00522 0.00623 0.00904 8 1PZ 0.02078 0.06632 0.00198 0.01139 0.03058 9 3 C 1S 0.11254 0.35263 -0.00911 0.04950 0.06161 10 1PX 0.03208 0.06924 -0.00442 0.00558 -0.00760 11 1PY -0.01503 -0.04987 -0.00508 -0.00625 -0.00910 12 1PZ 0.02075 0.06623 -0.00217 0.01138 0.03056 13 4 C 1S 0.13037 0.34266 -0.02543 0.04907 0.07044 14 1PX 0.00948 -0.02986 -0.00754 -0.00799 -0.02991 15 1PY -0.03613 -0.09666 -0.00057 -0.01015 -0.02090 16 1PZ -0.00306 0.00149 0.00072 0.00558 0.04542 17 5 C 1S 0.12282 0.30990 -0.01624 0.05071 0.15498 18 1PX 0.00192 -0.03542 -0.00386 -0.00709 -0.01904 19 1PY -0.01627 -0.04392 -0.00817 -0.00516 -0.02668 20 1PZ -0.03261 -0.07163 0.00543 -0.00738 -0.00057 21 6 C 1S 0.12282 0.30994 0.01539 0.05071 0.15497 22 1PX 0.00191 -0.03544 0.00397 -0.00710 -0.01906 23 1PY 0.01633 0.04399 -0.00828 0.00516 0.02667 24 1PZ -0.03259 -0.07158 -0.00525 -0.00738 -0.00053 25 7 H 1S 0.02825 0.09195 0.00275 0.01319 0.01383 26 8 H 1S 0.03416 0.09784 0.00427 0.01779 0.05915 27 9 H 1S 0.03914 0.09012 -0.01331 0.01543 0.01132 28 10 H 1S 0.03416 0.09783 -0.00454 0.01779 0.05915 29 11 H 1S 0.03914 0.09016 0.01306 0.01543 0.01131 30 12 H 1S 0.02825 0.09194 -0.00300 0.01319 0.01383 31 13 C 1S 0.27751 0.06403 0.06521 -0.10919 -0.49020 32 1PX 0.05767 -0.05879 0.03006 -0.02299 -0.03064 33 1PY 0.05652 0.01631 -0.04523 -0.06279 -0.12475 34 1PZ 0.06312 0.00152 0.02564 -0.01060 -0.00018 35 14 H 1S 0.07062 0.03630 0.02532 -0.01673 -0.14904 36 15 C 1S 0.27751 0.06385 -0.06539 -0.10919 -0.49020 37 1PX 0.05772 -0.05885 -0.02987 -0.02304 -0.03075 38 1PY -0.05657 -0.01649 -0.04517 0.06278 0.12473 39 1PZ 0.06303 0.00142 -0.02571 -0.01050 0.00002 40 16 H 1S 0.07062 0.03623 -0.02542 -0.01673 -0.14903 41 17 C 1S 0.38180 -0.13482 0.33404 0.05999 -0.07387 42 1PX 0.02408 -0.06948 0.07348 0.04241 0.15827 43 1PY 0.07103 0.00844 -0.17698 -0.29507 0.01673 44 1PZ 0.02365 -0.03556 0.05591 0.03417 0.14195 45 18 C 1S 0.38180 -0.13574 -0.33367 0.06000 -0.07387 46 1PX 0.02414 -0.06968 -0.07316 0.04218 0.15829 47 1PY -0.07105 -0.00893 -0.17693 0.29505 -0.01682 48 1PZ 0.02354 -0.03573 -0.05607 0.03461 0.14193 49 19 O 1S 0.22857 -0.17196 -0.54594 0.51152 0.04791 50 1PX -0.03535 0.01236 0.06825 -0.05786 0.02602 51 1PY -0.09823 0.05790 0.15993 -0.10187 -0.01858 52 1PZ -0.02504 0.01435 0.05110 -0.04261 0.02575 53 20 O 1S 0.22857 -0.17045 0.54641 0.51152 0.04791 54 1PX -0.03543 0.01222 -0.06840 -0.05794 0.02600 55 1PY 0.09824 -0.05747 0.16011 0.10189 0.01856 56 1PZ -0.02490 0.01412 -0.05091 -0.04247 0.02577 57 21 O 1S 0.49900 -0.24880 0.00034 -0.44169 0.49351 58 1PX -0.12054 0.03255 0.00000 0.08399 0.00478 59 1PY 0.00002 -0.00018 -0.12135 -0.00002 -0.00001 60 1PZ -0.09505 0.03473 -0.00014 0.06872 0.01088 61 22 H 1S 0.05307 0.08416 -0.01721 0.01633 0.04572 62 23 H 1S 0.05307 0.08420 0.01698 0.01633 0.04572 6 7 8 9 10 O O O O O Eigenvalues -- -1.18349 -1.18249 -0.97674 -0.89535 -0.85896 1 1 C 1S 0.48522 -0.03310 -0.07825 -0.02388 0.38893 2 1PX -0.02844 0.11503 0.05044 0.15541 0.02821 3 1PY 0.01194 -0.01757 -0.00556 -0.00686 -0.11480 4 1PZ -0.00271 0.17235 -0.01358 0.26392 -0.01072 5 2 C 1S 0.26145 -0.41741 -0.06795 -0.29853 -0.22314 6 1PX 0.07657 -0.00086 -0.00330 -0.02430 0.15974 7 1PY -0.15173 -0.08628 0.03905 0.16753 -0.23008 8 1PZ 0.07068 0.02346 -0.02189 0.01094 0.14532 9 3 C 1S -0.26099 -0.41770 0.06795 0.29853 -0.22313 10 1PX -0.07644 -0.00101 0.00327 0.02416 0.15955 11 1PY -0.15177 0.08607 0.03902 0.16756 0.22998 12 1PZ -0.07096 0.02353 0.02195 -0.01066 0.14570 13 4 C 1S -0.48519 -0.03363 0.07825 0.02387 0.38893 14 1PX 0.02829 0.11505 -0.05043 -0.15542 0.02810 15 1PY 0.01194 0.01740 -0.00562 -0.00656 0.11484 16 1PZ 0.00254 0.17238 0.01357 -0.26392 -0.01053 17 5 C 1S -0.24226 0.42619 0.03975 -0.38185 -0.16558 18 1PX 0.03250 0.02383 -0.02257 -0.01102 -0.05191 19 1PY -0.12225 -0.08273 0.02002 -0.18075 0.16183 20 1PZ 0.08251 0.03295 -0.00722 -0.00938 -0.17373 21 6 C 1S 0.24179 0.42645 -0.03975 0.38185 -0.16558 22 1PX -0.03243 0.02373 0.02256 0.01116 -0.05177 23 1PY -0.12223 0.08257 0.02003 -0.18076 -0.16159 24 1PZ -0.08275 0.03299 0.00725 0.00909 -0.17400 25 7 H 1S 0.09338 -0.15012 -0.02736 -0.16191 -0.13514 26 8 H 1S 0.09139 0.15222 -0.02302 0.18024 -0.08785 27 9 H 1S -0.18047 -0.00369 0.01860 0.00569 0.22641 28 10 H 1S -0.09155 0.15212 0.02301 -0.18024 -0.08785 29 11 H 1S 0.18047 -0.00349 -0.01860 -0.00569 0.22641 30 12 H 1S -0.09321 -0.15022 0.02736 0.16191 -0.13514 31 13 C 1S 0.08761 0.04345 0.32344 -0.06185 0.00049 32 1PX -0.01951 0.02673 0.08691 0.01466 -0.06711 33 1PY -0.05102 0.01191 -0.17762 0.03716 -0.02946 34 1PZ 0.01957 0.02069 0.05581 0.01677 -0.00187 35 14 H 1S 0.05587 -0.00503 0.14749 -0.05600 0.03106 36 15 C 1S -0.08766 0.04335 -0.32344 0.06185 0.00046 37 1PX 0.01952 0.02676 -0.08676 -0.01469 -0.06713 38 1PY -0.05095 -0.01197 -0.17761 0.03717 0.02939 39 1PZ -0.01968 0.02064 -0.05608 -0.01671 -0.00181 40 16 H 1S -0.05586 -0.00509 -0.14749 0.05600 0.03104 41 17 C 1S 0.03189 0.01683 0.37743 0.01504 -0.04932 42 1PX -0.04456 -0.04133 -0.09188 0.01512 0.00490 43 1PY 0.01934 0.00348 0.11415 0.01635 -0.01760 44 1PZ -0.01664 -0.01241 -0.08082 0.04013 0.01899 45 18 C 1S -0.03191 0.01680 -0.37743 -0.01504 -0.04929 46 1PX 0.04459 -0.04128 0.09180 -0.01514 0.00492 47 1PY 0.01935 -0.00347 0.11410 0.01640 0.01755 48 1PZ 0.01668 -0.01240 0.08098 -0.04011 0.01904 49 19 O 1S 0.06878 -0.02912 0.30374 0.02269 0.01999 50 1PX 0.00944 -0.00915 0.05515 0.00152 0.00255 51 1PY -0.00554 0.00411 0.10048 0.01757 0.01633 52 1PZ -0.00009 0.00130 0.04652 -0.01721 0.00855 53 20 O 1S -0.06875 -0.02920 -0.30374 -0.02270 0.02002 54 1PX -0.00943 -0.00916 -0.05522 -0.00154 0.00256 55 1PY -0.00555 -0.00412 0.10050 0.01755 -0.01637 56 1PZ 0.00009 0.00130 -0.04637 0.01723 0.00851 57 21 O 1S 0.00006 -0.09720 0.00000 0.00000 0.07050 58 1PX 0.00001 -0.01294 0.00010 0.00002 0.03769 59 1PY -0.00515 -0.00001 -0.25967 -0.05321 0.00003 60 1PZ -0.00001 0.00380 -0.00020 -0.00004 0.03349 61 22 H 1S -0.08821 0.16193 -0.00082 -0.19117 -0.08712 62 23 H 1S 0.08804 0.16203 0.00081 0.19117 -0.08712 11 12 13 14 15 O O O O O Eigenvalues -- -0.83672 -0.82220 -0.68461 -0.66503 -0.65392 1 1 C 1S -0.02546 0.06165 0.01728 -0.01148 -0.03512 2 1PX 0.06995 -0.01728 -0.04802 -0.09341 0.06594 3 1PY -0.01201 -0.02687 0.11950 0.21383 0.23502 4 1PZ 0.01713 0.01094 0.04653 0.05312 -0.01510 5 2 C 1S -0.08732 0.01703 -0.00826 -0.03016 -0.02339 6 1PX 0.00725 -0.01632 0.04307 0.10474 0.15874 7 1PY 0.04876 -0.02248 0.05520 0.09572 0.17098 8 1PZ -0.01303 0.03129 0.12732 0.20566 0.11411 9 3 C 1S 0.08735 0.01703 -0.00827 -0.03018 -0.02335 10 1PX -0.00732 -0.01634 0.04312 0.10483 0.15887 11 1PY 0.04870 0.02241 -0.05538 -0.09598 -0.17102 12 1PZ 0.01309 0.03133 0.12723 0.20551 0.11381 13 4 C 1S 0.02540 0.06165 0.01730 -0.01144 -0.03516 14 1PX -0.06994 -0.01730 -0.04791 -0.09321 0.06612 15 1PY -0.01206 0.02684 -0.11961 -0.21398 -0.23496 16 1PZ -0.01715 0.01099 0.04633 0.05278 -0.01549 17 5 C 1S -0.02294 -0.04101 -0.01930 0.00405 -0.02970 18 1PX -0.00981 0.00311 -0.07321 -0.20423 0.08243 19 1PY -0.01154 0.03977 -0.03345 -0.10397 -0.09491 20 1PZ 0.00126 -0.03339 -0.08569 -0.07358 -0.17358 21 6 C 1S 0.02296 -0.04101 -0.01928 0.00407 -0.02974 22 1PX 0.00983 0.00315 -0.07324 -0.20431 0.08235 23 1PY -0.01151 -0.03971 0.03353 0.10393 0.09526 24 1PZ -0.00125 -0.03346 -0.08563 -0.07339 -0.17345 25 7 H 1S -0.04583 0.00480 -0.09359 -0.17387 -0.17377 26 8 H 1S 0.00732 -0.02373 -0.02653 0.02665 -0.15496 27 9 H 1S -0.00775 0.03890 -0.08039 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0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.23711 42 1PX 0.00000 0.81249 43 1PY 0.00000 0.00000 0.83955 44 1PZ 0.00000 0.00000 0.00000 0.78793 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.23711 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.81245 47 1PY 0.00000 0.83952 48 1PZ 0.00000 0.00000 0.78801 49 19 O 1S 0.00000 0.00000 0.00000 1.91035 50 1PX 0.00000 0.00000 0.00000 0.00000 1.57247 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.25417 52 1PZ 0.00000 1.51379 53 20 O 1S 0.00000 0.00000 1.91035 54 1PX 0.00000 0.00000 0.00000 1.57208 55 1PY 0.00000 0.00000 0.00000 0.00000 1.25399 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.51436 57 21 O 1S 0.00000 1.88397 58 1PX 0.00000 0.00000 1.54070 59 1PY 0.00000 0.00000 0.00000 1.19064 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.64874 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.89754 62 23 H 1S 0.00000 0.89754 Gross orbital populations: 1 1 1 C 1S 1.24124 2 1PX 0.94038 3 1PY 1.00069 4 1PZ 0.94782 5 2 C 1S 1.22010 6 1PX 0.97254 7 1PY 0.94089 8 1PZ 1.01482 9 3 C 1S 1.22010 10 1PX 0.97258 11 1PY 0.94090 12 1PZ 1.01477 13 4 C 1S 1.24124 14 1PX 0.94038 15 1PY 1.00072 16 1PZ 0.94779 17 5 C 1S 1.21192 18 1PX 1.03145 19 1PY 0.94569 20 1PZ 0.95704 21 6 C 1S 1.21192 22 1PX 1.03148 23 1PY 0.94576 24 1PZ 0.95694 25 7 H 1S 0.86361 26 8 H 1S 0.89766 27 9 H 1S 0.86300 28 10 H 1S 0.89766 29 11 H 1S 0.86300 30 12 H 1S 0.86361 31 13 C 1S 1.24456 32 1PX 0.97316 33 1PY 0.95634 34 1PZ 1.00183 35 14 H 1S 0.81780 36 15 C 1S 1.24456 37 1PX 0.97322 38 1PY 0.95638 39 1PZ 1.00174 40 16 H 1S 0.81780 41 17 C 1S 1.23711 42 1PX 0.81249 43 1PY 0.83955 44 1PZ 0.78793 45 18 C 1S 1.23711 46 1PX 0.81245 47 1PY 0.83952 48 1PZ 0.78801 49 19 O 1S 1.91035 50 1PX 1.57247 51 1PY 1.25417 52 1PZ 1.51379 53 20 O 1S 1.91035 54 1PX 1.57208 55 1PY 1.25399 56 1PZ 1.51436 57 21 O 1S 1.88397 58 1PX 1.54070 59 1PY 1.19064 60 1PZ 1.64874 61 22 H 1S 0.89754 62 23 H 1S 0.89754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130126 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148351 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148352 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130125 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.146103 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146106 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863609 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897662 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897661 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862999 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863610 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.175896 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.817800 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.175904 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.817800 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677090 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677091 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.250789 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.250792 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264049 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897544 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897539 Mulliken charges: 1 1 C -0.130126 2 C -0.148351 3 C -0.148352 4 C -0.130125 5 C -0.146103 6 C -0.146106 7 H 0.136391 8 H 0.102338 9 H 0.136999 10 H 0.102339 11 H 0.137001 12 H 0.136390 13 C -0.175896 14 H 0.182200 15 C -0.175904 16 H 0.182200 17 C 0.322910 18 C 0.322909 19 O -0.250789 20 O -0.250792 21 O -0.264049 22 H 0.102456 23 H 0.102461 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006876 2 C -0.011960 3 C -0.011962 4 C 0.006875 5 C 0.058692 6 C 0.058692 13 C 0.006304 15 C 0.006296 17 C 0.322910 18 C 0.322909 19 O -0.250789 20 O -0.250792 21 O -0.264049 APT charges: 1 1 C -0.130126 2 C -0.148351 3 C -0.148352 4 C -0.130125 5 C -0.146103 6 C -0.146106 7 H 0.136391 8 H 0.102338 9 H 0.136999 10 H 0.102339 11 H 0.137001 12 H 0.136390 13 C -0.175896 14 H 0.182200 15 C -0.175904 16 H 0.182200 17 C 0.322910 18 C 0.322909 19 O -0.250789 20 O -0.250792 21 O -0.264049 22 H 0.102456 23 H 0.102461 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006876 2 C -0.011960 3 C -0.011962 4 C 0.006875 5 C 0.058692 6 C 0.058692 13 C 0.006304 15 C 0.006296 17 C 0.322910 18 C 0.322909 19 O -0.250789 20 O -0.250792 21 O -0.264049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4540 Y= -0.0003 Z= -2.1029 Tot= 4.9255 N-N= 4.693694800374D+02 E-N=-8.407594477836D+02 KE=-4.713987575639D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.560542 -1.368882 2 O -1.452869 -1.333461 3 O -1.451637 -1.217697 4 O -1.377698 -1.148634 5 O -1.249733 -1.115453 6 O -1.183489 -1.105402 7 O -1.182490 -1.111575 8 O -0.976743 -0.880173 9 O -0.895345 -0.846348 10 O -0.858958 -0.813184 11 O -0.836719 -0.753352 12 O -0.822202 -0.750691 13 O -0.684608 -0.631831 14 O -0.665025 -0.630017 15 O -0.653923 -0.617712 16 O -0.643180 -0.604341 17 O -0.634339 -0.632285 18 O -0.597552 -0.524186 19 O -0.582195 -0.563661 20 O -0.571812 -0.505670 21 O -0.558399 -0.521929 22 O -0.555548 -0.513090 23 O -0.551714 -0.509306 24 O -0.531511 -0.519101 25 O -0.515418 -0.509992 26 O -0.474976 -0.463668 27 O -0.465705 -0.499834 28 O -0.459097 -0.429970 29 O -0.453978 -0.447834 30 O -0.440726 -0.427071 31 O -0.438539 -0.411011 32 O -0.431088 -0.393587 33 O -0.381868 -0.388125 34 O -0.338779 -0.380862 35 V -0.044632 -0.298193 36 V -0.014216 -0.297298 37 V 0.039296 -0.251281 38 V 0.046539 -0.228059 39 V 0.059596 -0.246488 40 V 0.060373 -0.243121 41 V 0.083128 -0.262485 42 V 0.097302 -0.202722 43 V 0.118966 -0.259390 44 V 0.122067 -0.257510 45 V 0.127635 -0.288272 46 V 0.132947 -0.300706 47 V 0.136709 -0.198729 48 V 0.139299 -0.287036 49 V 0.141553 -0.271378 50 V 0.143102 -0.213979 51 V 0.149440 -0.237971 52 V 0.153275 -0.274435 53 V 0.159584 -0.286499 54 V 0.161860 -0.256275 55 V 0.164913 -0.232459 56 V 0.169561 -0.207828 57 V 0.184811 -0.198444 58 V 0.187312 -0.166212 59 V 0.189680 -0.113232 60 V 0.198323 -0.178516 61 V 0.220202 -0.079012 62 V 0.223434 -0.088065 Total kinetic energy from orbitals=-4.713987575639D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.249 -0.034 117.735 19.488 0.059 51.640 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014383500 -0.004372490 0.008777634 2 6 0.000808296 -0.002030025 0.000748640 3 6 0.000804812 0.002030656 0.000752881 4 6 -0.014383918 0.004345339 0.008782245 5 6 -0.000945582 0.000055249 0.000829878 6 6 -0.000944803 -0.000057704 0.000831480 7 1 0.000685821 0.000203456 -0.000581485 8 1 0.000566822 0.000141295 0.000683710 9 1 -0.000997485 0.000320276 0.000741563 10 1 0.000566629 -0.000141939 0.000683019 11 1 -0.000997698 -0.000322439 0.000741294 12 1 0.000685413 -0.000201735 -0.000581431 13 6 0.012038461 0.001923881 -0.012201457 14 1 -0.000544540 -0.000133919 0.000718971 15 6 0.012039864 -0.001894907 -0.012205119 16 1 -0.000544351 0.000132263 0.000718886 17 6 0.002949565 0.000226283 -0.001235310 18 6 0.002948805 -0.000221904 -0.001234307 19 8 -0.000612339 0.000537020 0.000568054 20 8 -0.000610672 -0.000537918 0.000565373 21 8 0.000678711 -0.000001947 0.003145582 22 1 0.000095728 -0.000001869 -0.000625026 23 1 0.000095962 0.000003076 -0.000625076 ------------------------------------------------------------------- Cartesian Forces: Max 0.014383918 RMS 0.004267777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0029982214 Current lowest Hessian eigenvalue = 0.0000004653 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006459 at pt 45 Maximum DWI gradient std dev = 0.010410927 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26521 NET REACTION COORDINATE UP TO THIS POINT = 1.06096 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517286 -1.378621 0.180534 2 6 0 -2.360052 -0.716833 -0.657022 3 6 0 -2.360654 0.715893 -0.655836 4 6 0 -1.518446 1.377013 0.182807 5 6 0 -1.038660 0.759355 1.445426 6 6 0 -1.038081 -0.762638 1.444191 7 1 0 -2.929019 -1.241983 -1.438077 8 1 0 -1.737866 -1.125200 2.251098 9 1 0 -1.318523 2.454295 0.068772 10 1 0 -1.738637 1.120076 2.252989 11 1 0 -1.316437 -2.455541 0.064725 12 1 0 -2.930066 1.241853 -1.436023 13 6 0 0.297841 -0.682601 -1.156083 14 1 0 -0.182165 -1.369476 -1.854880 15 6 0 0.297266 0.684719 -1.155010 16 1 0 -0.183352 1.372289 -1.852702 17 6 0 1.372674 -1.138430 -0.229092 18 6 0 1.371770 1.139992 -0.227367 19 8 0 1.817748 2.221184 0.115287 20 8 0 1.819457 -2.219788 0.111988 21 8 0 2.014384 0.000636 0.299173 22 1 0 -0.020541 1.145882 1.721535 23 1 0 -0.019695 -1.148835 1.719776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360043 0.000000 3 C 2.407856 1.432726 0.000000 4 C 2.755635 2.407862 1.360042 0.000000 5 C 2.529817 2.888857 2.482913 1.485228 0.000000 6 C 1.485228 2.482902 2.888835 2.529811 1.521994 7 H 2.152107 1.099797 2.183625 3.387642 3.986653 8 H 2.097645 3.001839 3.496821 3.253773 2.165536 9 H 3.839692 3.415788 2.152472 1.101594 2.201436 10 H 3.253852 3.496935 3.001922 2.097655 1.127939 11 H 1.101594 2.152477 3.415785 3.839690 3.509851 12 H 3.387637 2.183622 1.099798 2.152103 3.480369 13 C 2.359168 2.704557 3.045263 3.055084 3.260878 14 H 2.434244 2.569825 3.245348 3.671651 4.019643 15 C 3.055102 3.045271 2.704567 2.359202 2.924472 16 H 3.671639 3.245321 2.569822 2.434295 3.461919 17 C 2.928712 3.780756 4.190270 3.854308 3.495730 18 C 3.854405 4.190333 3.780798 2.928783 2.958596 19 O 4.907677 5.165502 4.507723 3.442001 3.473510 20 O 3.441819 4.507610 5.165375 4.907504 4.338454 21 O 3.793299 4.534838 4.534820 3.793263 3.348228 22 H 3.314822 3.821067 3.363468 2.159822 1.123480 23 H 2.159825 3.363489 3.821103 3.314881 2.180539 6 7 8 9 10 6 C 0.000000 7 H 3.480358 0.000000 8 H 1.127940 3.878466 0.000000 9 H 3.509855 4.304272 4.213214 0.000000 10 H 2.165535 4.540958 2.245276 2.593731 0.000000 11 H 2.201438 2.516259 2.593768 4.909838 4.213287 12 H 3.986630 2.483837 4.540830 2.516246 3.878549 13 C 2.924469 3.287105 3.993605 3.735374 4.361040 14 H 3.461895 2.781221 4.397605 4.428654 5.049264 15 C 3.260957 3.768451 4.361094 2.690690 3.993607 16 H 4.019699 3.813794 5.049271 2.480204 4.397638 17 C 2.958519 4.469557 3.978313 4.498771 4.576225 18 C 3.495924 5.063241 4.576430 3.008782 3.978341 19 O 4.338771 6.077685 5.329386 3.145266 4.293027 20 O 3.473266 5.089876 4.292838 5.629905 5.329035 21 O 3.348312 5.385107 4.376859 4.145093 4.376724 22 H 2.180540 4.913685 2.896110 2.475547 1.798601 23 H 1.123479 4.294750 1.798603 4.170769 2.896038 11 12 13 14 15 11 H 0.000000 12 H 4.304273 0.000000 13 C 2.690647 3.768458 0.000000 14 H 2.480120 3.813849 1.091109 0.000000 15 C 3.735375 3.287102 1.367321 2.222474 0.000000 16 H 4.428622 2.781200 2.222476 2.741767 1.091109 17 C 3.008725 5.063201 1.490758 2.261436 2.310347 18 C 4.498847 4.469566 2.310343 3.370600 1.490756 19 O 5.630046 5.089930 3.515461 4.557856 2.507238 20 O 3.145099 6.077604 2.507242 2.932250 3.515468 21 O 4.145134 5.385082 2.351830 3.367785 2.351832 22 H 4.170684 4.294732 3.424238 4.375374 2.930561 23 H 2.475522 4.913727 2.930660 3.585142 3.424439 16 17 18 19 20 16 H 0.000000 17 C 3.370614 0.000000 18 C 2.261433 2.278423 0.000000 19 O 2.932235 3.406419 1.218722 0.000000 20 O 4.557880 1.218723 3.406421 4.440973 0.000000 21 O 3.367795 1.410080 1.410082 2.236809 2.236809 22 H 3.585099 3.311204 2.395158 2.667510 4.159803 23 H 4.375551 2.395179 3.311536 4.160241 2.667283 21 22 23 21 O 0.000000 22 H 2.734158 0.000000 23 H 2.734387 2.294718 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2040725 0.8660845 0.6684814 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9642522173 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000091 0.000000 0.000201 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. 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) = -0.613615536726E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9987 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 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= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.94D-04 Max=5.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.03D-05 Max=2.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.32D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.42D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.88D-08 Max=2.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.16D-09 Max=5.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.56097 -1.45282 -1.45155 -1.37917 -1.25252 Alpha occ. eigenvalues -- -1.18356 -1.18133 -0.97763 -0.89574 -0.85737 Alpha occ. eigenvalues -- -0.83760 -0.82407 -0.68551 -0.66512 -0.65362 Alpha occ. eigenvalues -- -0.64339 -0.63384 -0.59888 -0.58198 -0.57187 Alpha occ. eigenvalues -- -0.55903 -0.55671 -0.55314 -0.53173 -0.51408 Alpha occ. eigenvalues -- -0.47404 -0.46546 -0.45945 -0.45334 -0.44086 Alpha occ. eigenvalues -- -0.43876 -0.43212 -0.38550 -0.33870 Alpha virt. eigenvalues -- -0.04517 -0.01272 0.04041 0.04549 0.05902 Alpha virt. eigenvalues -- 0.05914 0.08128 0.09591 0.11962 0.12249 Alpha virt. eigenvalues -- 0.12827 0.13379 0.13595 0.14007 0.14088 Alpha virt. eigenvalues -- 0.14317 0.14853 0.15406 0.16025 0.16241 Alpha virt. eigenvalues -- 0.16612 0.17056 0.18633 0.18812 0.18883 Alpha virt. eigenvalues -- 0.19957 0.21914 0.22228 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.56097 -1.45282 -1.45155 -1.37917 -1.25252 1 1 C 1S 0.12407 -0.02442 0.34537 0.04996 0.07099 2 1PX 0.00945 -0.00723 -0.02845 -0.00757 -0.02768 3 1PY 0.03448 0.00049 0.09763 0.01060 0.02092 4 1PZ -0.00309 0.00069 0.00072 0.00533 0.04277 5 2 C 1S 0.10731 -0.00887 0.35444 0.04986 0.06037 6 1PX 0.03055 -0.00428 0.06896 0.00566 -0.00717 7 1PY 0.01405 0.00494 0.04902 0.00612 0.00848 8 1PZ 0.01997 -0.00212 0.06764 0.01167 0.03023 9 3 C 1S 0.10731 0.00794 0.35446 0.04986 0.06038 10 1PX 0.03056 0.00410 0.06901 0.00567 -0.00716 11 1PY -0.01405 0.00507 -0.04906 -0.00614 -0.00853 12 1PZ 0.01995 0.00196 0.06756 0.01166 0.03022 13 4 C 1S 0.12407 0.02351 0.34543 0.04995 0.07100 14 1PX 0.00948 0.00730 -0.02834 -0.00756 -0.02766 15 1PY -0.03446 0.00075 -0.09765 -0.01061 -0.02102 16 1PZ -0.00315 -0.00069 0.00056 0.00531 0.04274 17 5 C 1S 0.11795 0.01505 0.31303 0.05141 0.14996 18 1PX 0.00214 0.00393 -0.03596 -0.00715 -0.01854 19 1PY -0.01554 0.00811 -0.04409 -0.00525 -0.02556 20 1PZ -0.03109 -0.00506 -0.07179 -0.00753 -0.00105 21 6 C 1S 0.11795 -0.01588 0.31299 0.05142 0.14996 22 1PX 0.00213 -0.00384 -0.03601 -0.00715 -0.01856 23 1PY 0.01559 0.00798 0.04419 0.00525 0.02555 24 1PZ -0.03107 0.00526 -0.07171 -0.00753 -0.00100 25 7 H 1S 0.02703 -0.00292 0.09256 0.01324 0.01335 26 8 H 1S 0.03273 -0.00443 0.09873 0.01796 0.05708 27 9 H 1S 0.03735 0.01255 0.09101 0.01556 0.01184 28 10 H 1S 0.03273 0.00417 0.09874 0.01796 0.05708 29 11 H 1S 0.03735 -0.01279 0.09097 0.01556 0.01184 30 12 H 1S 0.02703 0.00268 0.09257 0.01324 0.01335 31 13 C 1S 0.27726 -0.06497 0.06478 -0.11145 -0.49099 32 1PX 0.05836 -0.02958 -0.05650 -0.02262 -0.02877 33 1PY 0.05692 0.04514 0.01681 -0.06350 -0.12582 34 1PZ 0.06373 -0.02585 0.00138 -0.01094 -0.00118 35 14 H 1S 0.07011 -0.02530 0.03695 -0.01711 -0.14850 36 15 C 1S 0.27725 0.06481 0.06494 -0.11145 -0.49099 37 1PX 0.05841 0.02970 -0.05641 -0.02267 -0.02887 38 1PY -0.05697 0.04516 -0.01675 0.06349 0.12579 39 1PZ 0.06364 0.02591 0.00143 -0.01085 -0.00098 40 16 H 1S 0.07011 0.02521 0.03702 -0.01711 -0.14850 41 17 C 1S 0.38386 -0.33357 -0.12982 0.06038 -0.07220 42 1PX 0.02494 -0.07283 -0.06807 0.04255 0.15721 43 1PY 0.07127 0.17724 0.01037 -0.29502 0.01809 44 1PZ 0.02397 -0.05621 -0.03524 0.03503 0.14304 45 18 C 1S 0.38386 0.33391 -0.12895 0.06039 -0.07220 46 1PX 0.02500 0.07287 -0.06787 0.04233 0.15723 47 1PY -0.07129 0.17723 -0.00991 0.29500 -0.01818 48 1PZ 0.02386 0.05656 -0.03510 0.03547 0.14301 49 19 O 1S 0.23053 0.54655 -0.16680 0.51188 0.04643 50 1PX -0.03514 -0.06767 0.01154 -0.05737 0.02590 51 1PY -0.09905 -0.16029 0.05582 -0.10232 -0.01859 52 1PZ -0.02544 -0.05154 0.01395 -0.04290 0.02593 53 20 O 1S 0.23054 -0.54611 -0.16823 0.51187 0.04643 54 1PX -0.03522 0.06776 0.01176 -0.05745 0.02589 55 1PY 0.09906 -0.16017 -0.05625 0.10234 0.01857 56 1PZ -0.02529 0.05127 0.01400 -0.04275 0.02596 57 21 O 1S 0.50273 0.00032 -0.23846 -0.43873 0.49766 58 1PX -0.12054 -0.00009 0.03027 0.08330 0.00359 59 1PY 0.00002 0.12114 0.00015 -0.00002 -0.00001 60 1PZ -0.09659 0.00005 0.03330 0.06920 0.01002 61 22 H 1S 0.05194 0.01697 0.08549 0.01660 0.04420 62 23 H 1S 0.05193 -0.01720 0.08545 0.01660 0.04420 6 7 8 9 10 O O O O O Eigenvalues -- -1.18356 -1.18133 -0.97763 -0.89574 -0.85737 1 1 C 1S 0.48578 -0.03484 -0.07641 -0.02244 0.38876 2 1PX -0.02767 0.11469 0.04749 0.15613 0.02836 3 1PY 0.01334 -0.01759 -0.00564 -0.00725 -0.11577 4 1PZ -0.00447 0.17333 -0.01192 0.26440 -0.00946 5 2 C 1S 0.26348 -0.41645 -0.06538 -0.29863 -0.22408 6 1PX 0.07601 -0.00106 -0.00293 -0.02356 0.15725 7 1PY -0.15251 -0.08440 0.03746 0.16701 -0.23138 8 1PZ 0.07202 0.02284 -0.02146 0.01044 0.14809 9 3 C 1S -0.26329 -0.41657 0.06537 0.29863 -0.22406 10 1PX -0.07588 -0.00117 0.00290 0.02342 0.15706 11 1PY -0.15250 0.08429 0.03743 0.16705 0.23128 12 1PZ -0.07228 0.02295 0.02152 -0.01016 0.14848 13 4 C 1S -0.48577 -0.03506 0.07641 0.02243 0.38877 14 1PX 0.02760 0.11469 -0.04748 -0.15614 0.02826 15 1PY 0.01335 0.01741 -0.00570 -0.00695 0.11581 16 1PZ 0.00441 0.17336 0.01191 -0.26440 -0.00927 17 5 C 1S -0.24171 0.42742 0.03708 -0.38196 -0.16485 18 1PX 0.03336 0.02378 -0.02207 -0.01061 -0.05417 19 1PY -0.12222 -0.08299 0.01875 -0.18100 0.16309 20 1PZ 0.08207 0.03366 -0.00694 -0.00918 -0.17289 21 6 C 1S 0.24151 0.42752 -0.03709 0.38196 -0.16484 22 1PX -0.03326 0.02370 0.02205 0.01075 -0.05403 23 1PY -0.12215 0.08290 0.01876 -0.18100 -0.16286 24 1PZ -0.08228 0.03376 0.00696 0.00889 -0.17316 25 7 H 1S 0.09374 -0.15021 -0.02601 -0.16151 -0.13634 26 8 H 1S 0.09114 0.15311 -0.02159 0.18022 -0.08727 27 9 H 1S -0.18019 -0.00418 0.01827 0.00454 0.22695 28 10 H 1S -0.09121 0.15307 0.02159 -0.18022 -0.08728 29 11 H 1S 0.18019 -0.00410 -0.01826 -0.00454 0.22695 30 12 H 1S -0.09368 -0.15025 0.02601 0.16151 -0.13633 31 13 C 1S 0.08356 0.04134 0.32387 -0.06123 0.00127 32 1PX -0.01855 0.02597 0.08493 0.01409 -0.06213 33 1PY -0.04894 0.01165 -0.17893 0.03700 -0.02787 34 1PZ 0.01849 0.02012 0.05746 0.01601 -0.00283 35 14 H 1S 0.05479 -0.00589 0.14803 -0.05566 0.03080 36 15 C 1S -0.08358 0.04130 -0.32387 0.06123 0.00123 37 1PX 0.01857 0.02599 -0.08478 -0.01411 -0.06215 38 1PY -0.04888 -0.01168 -0.17891 0.03701 0.02780 39 1PZ -0.01858 0.02010 -0.05774 -0.01595 -0.00277 40 16 H 1S -0.05479 -0.00592 -0.14803 0.05566 0.03078 41 17 C 1S 0.03078 0.01632 0.37788 0.01461 -0.04606 42 1PX -0.04278 -0.04005 -0.09116 0.01497 0.00417 43 1PY 0.01874 0.00350 0.11442 0.01620 -0.01664 44 1PZ -0.01609 -0.01186 -0.08170 0.04026 0.01696 45 18 C 1S -0.03079 0.01630 -0.37788 -0.01460 -0.04603 46 1PX 0.04278 -0.04003 0.09108 -0.01499 0.00419 47 1PY 0.01875 -0.00351 0.11437 0.01625 0.01659 48 1PZ 0.01612 -0.01186 0.08186 -0.04024 0.01701 49 19 O 1S 0.06641 -0.02854 0.30410 0.02239 0.01871 50 1PX 0.00920 -0.00900 0.05481 0.00152 0.00219 51 1PY -0.00528 0.00392 0.10073 0.01743 0.01564 52 1PZ -0.00015 0.00140 0.04698 -0.01731 0.00766 53 20 O 1S -0.06641 -0.02857 -0.30410 -0.02239 0.01874 54 1PX -0.00919 -0.00900 -0.05488 -0.00154 0.00219 55 1PY -0.00529 -0.00393 0.10076 0.01740 -0.01568 56 1PZ 0.00014 0.00140 -0.04683 0.01734 0.00762 57 21 O 1S 0.00003 -0.09437 0.00000 0.00000 0.06645 58 1PX 0.00001 -0.01288 0.00010 0.00002 0.03585 59 1PY -0.00514 -0.00001 -0.26001 -0.05292 0.00003 60 1PZ -0.00001 0.00384 -0.00020 -0.00004 0.03136 61 22 H 1S -0.08799 0.16239 -0.00192 -0.19102 -0.08688 62 23 H 1S 0.08792 0.16243 0.00191 0.19102 -0.08688 11 12 13 14 15 O O O O O Eigenvalues -- -0.83760 -0.82407 -0.68551 -0.66512 -0.65362 1 1 C 1S -0.02557 0.05869 0.01803 -0.01020 -0.03452 2 1PX 0.06688 -0.01673 -0.04779 -0.09213 0.05803 3 1PY -0.01167 -0.02447 0.11022 0.20813 0.24488 4 1PZ 0.01875 0.00916 0.04463 0.05474 -0.01132 5 2 C 1S -0.08455 0.01704 -0.00674 -0.02885 -0.02458 6 1PX 0.00706 -0.01600 0.03621 0.09632 0.16259 7 1PY 0.04708 -0.02106 0.04989 0.09274 0.17288 8 1PZ -0.01293 0.03052 0.12138 0.20193 0.12964 9 3 C 1S 0.08459 0.01704 -0.00675 -0.02888 -0.02455 10 1PX -0.00713 -0.01601 0.03626 0.09641 0.16272 11 1PY 0.04702 0.02099 -0.05007 -0.09301 -0.17294 12 1PZ 0.01298 0.03056 0.12130 0.20179 0.12933 13 4 C 1S 0.02551 0.05869 0.01804 -0.01017 -0.03455 14 1PX -0.06687 -0.01674 -0.04768 -0.09194 0.05823 15 1PY -0.01171 0.02444 -0.11032 -0.20828 -0.24483 16 1PZ -0.01877 0.00920 0.04445 0.05441 -0.01173 17 5 C 1S -0.02469 -0.03987 -0.01766 0.00519 -0.03030 18 1PX -0.00917 0.00335 -0.07283 -0.20578 0.06788 19 1PY -0.01234 0.03764 -0.03041 -0.10113 -0.09792 20 1PZ 0.00100 -0.03174 -0.07795 -0.06909 -0.17891 21 6 C 1S 0.02471 -0.03987 -0.01765 0.00521 -0.03033 22 1PX 0.00919 0.00338 -0.07286 -0.20585 0.06779 23 1PY -0.01231 -0.03759 0.03048 0.10108 0.09827 24 1PZ -0.00100 -0.03181 -0.07789 -0.06891 -0.17877 25 7 H 1S -0.04392 0.00431 -0.08659 -0.16803 -0.18301 26 8 H 1S 0.00851 -0.02322 -0.02231 0.02929 -0.15284 27 9 H 1S -0.00703 0.03637 -0.07389 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0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.81143 47 1PY 0.00000 0.83979 48 1PZ 0.00000 0.00000 0.78912 49 19 O 1S 0.00000 0.00000 0.00000 1.91031 50 1PX 0.00000 0.00000 0.00000 0.00000 1.56910 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.25302 52 1PZ 0.00000 1.51636 53 20 O 1S 0.00000 0.00000 1.91031 54 1PX 0.00000 0.00000 0.00000 1.56872 55 1PY 0.00000 0.00000 0.00000 0.00000 1.25283 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.51694 57 21 O 1S 0.00000 1.88405 58 1PX 0.00000 0.00000 1.54308 59 1PY 0.00000 0.00000 0.00000 1.19071 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.64575 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.89837 62 23 H 1S 0.00000 0.89837 Gross orbital populations: 1 1 1 C 1S 1.24008 2 1PX 0.94596 3 1PY 1.00070 4 1PZ 0.94954 5 2 C 1S 1.21976 6 1PX 0.97550 7 1PY 0.94019 8 1PZ 1.01316 9 3 C 1S 1.21976 10 1PX 0.97554 11 1PY 0.94020 12 1PZ 1.01311 13 4 C 1S 1.24008 14 1PX 0.94597 15 1PY 1.00073 16 1PZ 0.94952 17 5 C 1S 1.21164 18 1PX 1.02994 19 1PY 0.94522 20 1PZ 0.95893 21 6 C 1S 1.21164 22 1PX 1.02997 23 1PY 0.94529 24 1PZ 0.95884 25 7 H 1S 0.86436 26 8 H 1S 0.89779 27 9 H 1S 0.86341 28 10 H 1S 0.89779 29 11 H 1S 0.86340 30 12 H 1S 0.86436 31 13 C 1S 1.24459 32 1PX 0.97207 33 1PY 0.95674 34 1PZ 0.99791 35 14 H 1S 0.81598 36 15 C 1S 1.24459 37 1PX 0.97213 38 1PY 0.95678 39 1PZ 0.99782 40 16 H 1S 0.81598 41 17 C 1S 1.23721 42 1PX 0.81148 43 1PY 0.83982 44 1PZ 0.78904 45 18 C 1S 1.23721 46 1PX 0.81143 47 1PY 0.83979 48 1PZ 0.78912 49 19 O 1S 1.91031 50 1PX 1.56910 51 1PY 1.25302 52 1PZ 1.51636 53 20 O 1S 1.91031 54 1PX 1.56872 55 1PY 1.25283 56 1PZ 1.51694 57 21 O 1S 1.88405 58 1PX 1.54308 59 1PY 1.19071 60 1PZ 1.64575 61 22 H 1S 0.89837 62 23 H 1S 0.89837 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136291 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148608 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148608 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136290 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.145735 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.145739 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.864363 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897793 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863406 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897791 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863405 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864364 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.171316 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.815985 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.171323 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.815984 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677545 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677546 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.248784 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.248787 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263595 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.898373 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.898369 Mulliken charges: 1 1 C -0.136291 2 C -0.148608 3 C -0.148608 4 C -0.136290 5 C -0.145735 6 C -0.145739 7 H 0.135637 8 H 0.102207 9 H 0.136594 10 H 0.102209 11 H 0.136595 12 H 0.135636 13 C -0.171316 14 H 0.184015 15 C -0.171323 16 H 0.184016 17 C 0.322455 18 C 0.322454 19 O -0.248784 20 O -0.248787 21 O -0.263595 22 H 0.101627 23 H 0.101631 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000305 2 C -0.012971 3 C -0.012972 4 C 0.000303 5 C 0.058101 6 C 0.058100 13 C 0.012699 15 C 0.012693 17 C 0.322455 18 C 0.322454 19 O -0.248784 20 O -0.248787 21 O -0.263595 APT charges: 1 1 C -0.136291 2 C -0.148608 3 C -0.148608 4 C -0.136290 5 C -0.145735 6 C -0.145739 7 H 0.135637 8 H 0.102207 9 H 0.136594 10 H 0.102209 11 H 0.136595 12 H 0.135636 13 C -0.171316 14 H 0.184015 15 C -0.171323 16 H 0.184016 17 C 0.322455 18 C 0.322454 19 O -0.248784 20 O -0.248787 21 O -0.263595 22 H 0.101627 23 H 0.101631 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000305 2 C -0.012971 3 C -0.012972 4 C 0.000303 5 C 0.058101 6 C 0.058100 13 C 0.012699 15 C 0.012693 17 C 0.322455 18 C 0.322454 19 O -0.248784 20 O -0.248787 21 O -0.263595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3076 Y= -0.0002 Z= -2.1558 Tot= 4.8169 N-N= 4.689642522173D+02 E-N=-8.399354731575D+02 KE=-4.713283315336D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.560969 -1.366712 2 O -1.452815 -1.217598 3 O -1.451546 -1.334201 4 O -1.379170 -1.149025 5 O -1.252516 -1.115673 6 O -1.183557 -1.105689 7 O -1.181326 -1.111430 8 O -0.977627 -0.879911 9 O -0.895741 -0.846897 10 O -0.857375 -0.812588 11 O -0.837598 -0.753185 12 O -0.824073 -0.750810 13 O -0.685512 -0.630812 14 O -0.665122 -0.629053 15 O -0.653620 -0.618468 16 O -0.643392 -0.596340 17 O -0.633836 -0.639780 18 O -0.598878 -0.524035 19 O -0.581980 -0.565359 20 O -0.571873 -0.504836 21 O -0.559032 -0.522018 22 O -0.556710 -0.512186 23 O -0.553144 -0.509720 24 O -0.531731 -0.519884 25 O -0.514078 -0.509536 26 O -0.474039 -0.459525 27 O -0.465457 -0.500537 28 O -0.459448 -0.432740 29 O -0.453343 -0.447098 30 O -0.440861 -0.406686 31 O -0.438765 -0.430940 32 O -0.432119 -0.393464 33 O -0.385504 -0.389780 34 O -0.338702 -0.379900 35 V -0.045168 -0.298265 36 V -0.012720 -0.297167 37 V 0.040409 -0.249622 38 V 0.045494 -0.228162 39 V 0.059022 -0.246577 40 V 0.059136 -0.242868 41 V 0.081279 -0.264207 42 V 0.095911 -0.202486 43 V 0.119623 -0.259972 44 V 0.122489 -0.257630 45 V 0.128273 -0.288213 46 V 0.133794 -0.300258 47 V 0.135953 -0.199139 48 V 0.140066 -0.279456 49 V 0.140877 -0.279363 50 V 0.143166 -0.214421 51 V 0.148528 -0.236361 52 V 0.154059 -0.276102 53 V 0.160247 -0.287572 54 V 0.162407 -0.255284 55 V 0.166118 -0.230625 56 V 0.170563 -0.207987 57 V 0.186334 -0.196007 58 V 0.188116 -0.147203 59 V 0.188830 -0.132243 60 V 0.199567 -0.177126 61 V 0.219136 -0.078894 62 V 0.222283 -0.088025 Total kinetic energy from orbitals=-4.713283315336D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.752 -0.036 117.133 20.834 0.059 51.914 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013626169 -0.003981977 0.008497741 2 6 0.000547608 -0.001489077 0.000481865 3 6 0.000545100 0.001489677 0.000484880 4 6 -0.013626731 0.003956129 0.008502143 5 6 -0.001290687 0.000069318 0.001191948 6 6 -0.001290119 -0.000072546 0.001193298 7 1 0.000606614 0.000172284 -0.000512228 8 1 0.000611970 0.000117759 0.000734143 9 1 -0.001207916 0.000360363 0.000858398 10 1 0.000611817 -0.000118436 0.000733543 11 1 -0.001207991 -0.000362858 0.000858004 12 1 0.000606301 -0.000170785 -0.000512218 13 6 0.011505381 0.001329147 -0.011642118 14 1 -0.000333841 -0.000106414 0.000506917 15 6 0.011506572 -0.001301743 -0.011644865 16 1 -0.000333658 0.000105256 0.000506808 17 6 0.003455361 0.000251271 -0.001850298 18 6 0.003454905 -0.000245488 -0.001849646 19 8 -0.000616661 0.000555384 0.000713819 20 8 -0.000615037 -0.000556345 0.000710899 21 8 0.000523310 -0.000002162 0.003369056 22 1 0.000086843 -0.000025957 -0.000666043 23 1 0.000087024 0.000027200 -0.000666046 ------------------------------------------------------------------- Cartesian Forces: Max 0.013626731 RMS 0.004087410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003620 at pt 34 Maximum DWI gradient std dev = 0.008154733 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26522 NET REACTION COORDINATE UP TO THIS POINT = 1.32618 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532855 -1.382951 0.190165 2 6 0 -2.359426 -0.718503 -0.656492 3 6 0 -2.360030 0.717564 -0.655304 4 6 0 -1.534016 1.381314 0.192443 5 6 0 -1.040332 0.759406 1.446987 6 6 0 -1.039752 -0.762692 1.445754 7 1 0 -2.921432 -1.240023 -1.445056 8 1 0 -1.729604 -1.123980 2.261862 9 1 0 -1.336425 2.459287 0.081257 10 1 0 -1.730378 1.118846 2.263746 11 1 0 -1.334340 -2.460569 0.077205 12 1 0 -2.922483 1.239912 -1.443001 13 6 0 0.311037 -0.680916 -1.169195 14 1 0 -0.186689 -1.372325 -1.850511 15 6 0 0.310463 0.683065 -1.168125 16 1 0 -0.187874 1.375126 -1.848332 17 6 0 1.376950 -1.138149 -0.231561 18 6 0 1.376045 1.139718 -0.229836 19 8 0 1.817228 2.221668 0.115966 20 8 0 1.818939 -2.220273 0.112664 21 8 0 2.014777 0.000634 0.302167 22 1 0 -0.019048 1.145442 1.712300 23 1 0 -0.018200 -1.148378 1.710541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357033 0.000000 3 C 2.410643 1.436068 0.000000 4 C 2.764266 2.410648 1.357033 0.000000 5 C 2.532168 2.889438 2.482535 1.484714 0.000000 6 C 1.484713 2.482525 2.889418 2.532163 1.522099 7 H 2.150006 1.099849 2.184269 3.387881 3.987502 8 H 2.097070 3.012952 3.506933 3.255342 2.164778 9 H 3.848797 3.418940 2.150322 1.101558 2.200564 10 H 3.255417 3.507042 3.013028 2.097080 1.128032 11 H 1.101557 2.150327 3.418939 3.848794 3.511550 12 H 3.387877 2.184267 1.099849 2.150003 3.482156 13 C 2.395965 2.719494 3.058501 3.084002 3.277977 14 H 2.444716 2.563971 3.243389 3.683949 4.018268 15 C 3.084023 3.058507 2.719505 2.395997 2.944365 16 H 3.683942 3.243362 2.563974 2.444769 3.459034 17 C 2.950381 3.783804 4.193834 3.873138 3.501641 18 C 3.873236 4.193896 3.783846 2.950448 2.965678 19 O 4.921569 5.165824 4.506292 3.455848 3.474978 20 O 3.455668 4.506179 5.165699 4.921393 4.339854 21 O 3.809533 4.535398 4.535380 3.809495 3.349632 22 H 3.316817 3.816129 3.356907 2.158872 1.123581 23 H 2.158876 3.356929 3.816167 3.316875 2.180334 6 7 8 9 10 6 C 0.000000 7 H 3.482147 0.000000 8 H 1.128033 3.895531 0.000000 9 H 3.511554 4.304274 4.213007 0.000000 10 H 2.164778 4.553909 2.242827 2.591377 0.000000 11 H 2.200567 2.515129 2.591415 4.919858 4.213077 12 H 3.987481 2.479937 4.553785 2.515117 3.895606 13 C 2.944363 3.292045 4.016550 3.760137 4.380822 14 H 3.459008 2.767801 4.399304 4.442395 5.051339 15 C 3.278057 3.770956 4.380879 2.725465 4.016550 16 H 4.018328 3.804468 5.051352 2.493569 4.399338 17 C 2.965603 4.467554 3.983470 4.516835 4.579964 18 C 3.501834 5.060459 4.580169 3.032414 3.983497 19 O 4.340170 6.072479 5.327125 3.162783 4.291233 20 O 3.474735 5.085126 4.291045 5.644076 5.326774 21 O 3.349717 5.381281 4.373277 4.162251 4.373142 22 H 2.180335 4.907461 2.894529 2.474262 1.798179 23 H 1.123580 4.288933 1.798180 4.172233 2.894459 11 12 13 14 15 11 H 0.000000 12 H 4.304276 0.000000 13 C 2.725425 3.770968 0.000000 14 H 2.493485 3.804526 1.090858 0.000000 15 C 3.760141 3.292047 1.363981 2.222035 0.000000 16 H 4.442367 2.767790 2.222037 2.747452 1.090857 17 C 3.032362 5.060423 1.491439 2.262920 2.308975 18 C 4.516916 4.467567 2.308971 3.373291 1.491437 19 O 5.644221 5.085183 3.513580 4.560648 2.507296 20 O 3.162620 6.072402 2.507300 2.931829 3.513587 21 O 4.162296 5.381260 2.352051 3.371275 2.352054 22 H 4.172151 4.288914 3.427470 4.365877 2.935851 23 H 2.474238 4.907506 2.935949 3.572063 3.427670 16 17 18 19 20 16 H 0.000000 17 C 3.373303 0.000000 18 C 2.262916 2.277868 0.000000 19 O 2.931814 3.406316 1.218539 0.000000 20 O 4.560669 1.218540 3.406318 4.441943 0.000000 21 O 3.371283 1.410147 1.410148 2.237564 2.237564 22 H 3.572024 3.307899 2.391278 2.660537 4.155126 23 H 4.366055 2.391298 3.308227 4.155560 2.660310 21 22 23 21 O 0.000000 22 H 2.726812 0.000000 23 H 2.727039 2.293821 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001199 0.8623013 0.6667507 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5286826367 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000103 0.000000 0.000215 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. 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) = -0.639845891155E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 0.9986 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 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= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.27D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=4.83D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.98D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.46D-06 Max=5.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.91D-07 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.78D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.57D-08 Max=2.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.48D-09 Max=4.77D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.56115 -1.45377 -1.45017 -1.38039 -1.25483 Alpha occ. eigenvalues -- -1.18344 -1.18039 -0.97835 -0.89603 -0.85608 Alpha occ. eigenvalues -- -0.83834 -0.82558 -0.68623 -0.66516 -0.65333 Alpha occ. eigenvalues -- -0.64374 -0.63313 -0.59999 -0.58179 -0.57187 Alpha occ. eigenvalues -- -0.55961 -0.55756 -0.55433 -0.53186 -0.51294 Alpha occ. eigenvalues -- -0.47330 -0.46539 -0.45952 -0.45269 -0.44145 Alpha occ. eigenvalues -- -0.43850 -0.43299 -0.38877 -0.33868 Alpha virt. eigenvalues -- -0.04568 -0.01144 0.04137 0.04465 0.05805 Alpha virt. eigenvalues -- 0.05863 0.07972 0.09479 0.12024 0.12282 Alpha virt. eigenvalues -- 0.12881 0.13449 0.13526 0.13976 0.14126 Alpha virt. eigenvalues -- 0.14327 0.14779 0.15470 0.16081 0.16289 Alpha virt. eigenvalues -- 0.16711 0.17143 0.18762 0.18763 0.18931 Alpha virt. eigenvalues -- 0.20060 0.21825 0.22131 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.56115 -1.45377 -1.45017 -1.38039 -1.25483 1 1 C 1S 0.11816 -0.02316 0.34784 0.05047 0.07105 2 1PX 0.00942 -0.00696 -0.02700 -0.00712 -0.02554 3 1PY 0.03291 0.00049 0.09853 0.01095 0.02087 4 1PZ -0.00313 0.00065 -0.00015 0.00505 0.04039 5 2 C 1S 0.10246 -0.00833 0.35629 0.04992 0.05871 6 1PX 0.02910 -0.00408 0.06857 0.00568 -0.00685 7 1PY 0.01320 0.00483 0.04841 0.00600 0.00791 8 1PZ 0.01921 -0.00203 0.06891 0.01187 0.02981 9 3 C 1S 0.10246 0.00801 0.35630 0.04992 0.05871 10 1PX 0.02911 0.00401 0.06861 0.00568 -0.00684 11 1PY -0.01321 0.00488 -0.04846 -0.00602 -0.00796 12 1PZ 0.01919 0.00197 0.06884 0.01186 0.02980 13 4 C 1S 0.11816 0.02284 0.34786 0.05046 0.07106 14 1PX 0.00944 0.00698 -0.02691 -0.00711 -0.02552 15 1PY -0.03290 0.00059 -0.09855 -0.01096 -0.02096 16 1PZ -0.00319 -0.00065 -0.00031 0.00504 0.04035 17 5 C 1S 0.11339 0.01497 0.31593 0.05178 0.14519 18 1PX 0.00234 0.00387 -0.03647 -0.00716 -0.01801 19 1PY -0.01485 0.00789 -0.04427 -0.00530 -0.02452 20 1PZ -0.02966 -0.00494 -0.07189 -0.00762 -0.00140 21 6 C 1S 0.11339 -0.01526 0.31592 0.05179 0.14519 22 1PX 0.00233 -0.00385 -0.03651 -0.00716 -0.01803 23 1PY 0.01490 0.00784 0.04437 0.00530 0.02451 24 1PZ -0.02963 0.00502 -0.07182 -0.00762 -0.00136 25 7 H 1S 0.02590 -0.00277 0.09319 0.01322 0.01276 26 8 H 1S 0.03139 -0.00424 0.09953 0.01802 0.05510 27 9 H 1S 0.03561 0.01208 0.09178 0.01559 0.01231 28 10 H 1S 0.03139 0.00415 0.09953 0.01802 0.05511 29 11 H 1S 0.03561 -0.01217 0.09177 0.01560 0.01231 30 12 H 1S 0.02590 0.00268 0.09319 0.01322 0.01276 31 13 C 1S 0.27669 -0.06457 0.06525 -0.11333 -0.49183 32 1PX 0.05892 -0.02933 -0.05420 -0.02220 -0.02710 33 1PY 0.05715 0.04509 0.01702 -0.06407 -0.12669 34 1PZ 0.06430 -0.02606 0.00135 -0.01126 -0.00215 35 14 H 1S 0.06955 -0.02516 0.03738 -0.01746 -0.14817 36 15 C 1S 0.27669 0.06452 0.06531 -0.11333 -0.49183 37 1PX 0.05897 0.02935 -0.05416 -0.02226 -0.02721 38 1PY -0.05721 0.04508 -0.01703 0.06407 0.12667 39 1PZ 0.06421 0.02613 0.00135 -0.01116 -0.00195 40 16 H 1S 0.06954 0.02512 0.03740 -0.01746 -0.14817 41 17 C 1S 0.38572 -0.33357 -0.12397 0.06074 -0.07085 42 1PX 0.02566 -0.07225 -0.06623 0.04255 0.15622 43 1PY 0.07140 0.17751 0.01145 -0.29499 0.01914 44 1PZ 0.02452 -0.05680 -0.03472 0.03584 0.14421 45 18 C 1S 0.38572 0.33368 -0.12367 0.06075 -0.07085 46 1PX 0.02572 0.07218 -0.06615 0.04233 0.15624 47 1PY -0.07142 0.17749 -0.01129 0.29497 -0.01923 48 1PZ 0.02441 0.05709 -0.03468 0.03628 0.14418 49 19 O 1S 0.23246 0.54655 -0.16345 0.51224 0.04541 50 1PX -0.03489 -0.06694 0.01096 -0.05679 0.02580 51 1PY -0.09983 -0.16044 0.05430 -0.10274 -0.01862 52 1PZ -0.02586 -0.05203 0.01376 -0.04331 0.02611 53 20 O 1S 0.23246 -0.54640 -0.16395 0.51223 0.04541 54 1PX -0.03497 0.06705 0.01106 -0.05687 0.02579 55 1PY 0.09985 -0.16042 -0.05446 0.10276 0.01860 56 1PZ -0.02571 0.05179 0.01373 -0.04316 0.02614 57 21 O 1S 0.50624 0.00011 -0.22854 -0.43623 0.50113 58 1PX -0.12033 -0.00006 0.02812 0.08253 0.00267 59 1PY 0.00003 0.12094 0.00004 -0.00002 -0.00001 60 1PZ -0.09819 0.00008 0.03200 0.06979 0.00922 61 22 H 1S 0.05091 0.01704 0.08674 0.01677 0.04277 62 23 H 1S 0.05091 -0.01712 0.08672 0.01678 0.04277 6 7 8 9 10 O O O O O Eigenvalues -- -1.18344 -1.18039 -0.97835 -0.89603 -0.85608 1 1 C 1S 0.48636 -0.03603 -0.07445 -0.02135 0.38887 2 1PX -0.02686 0.11428 0.04469 0.15671 0.02802 3 1PY 0.01457 -0.01760 -0.00562 -0.00761 -0.11656 4 1PZ -0.00603 0.17412 -0.01052 0.26482 -0.00825 5 2 C 1S 0.26524 -0.41565 -0.06271 -0.29882 -0.22465 6 1PX 0.07527 -0.00106 -0.00254 -0.02276 0.15466 7 1PY -0.15322 -0.08296 0.03588 0.16674 -0.23261 8 1PZ 0.07330 0.02227 -0.02099 0.00982 0.15087 9 3 C 1S -0.26511 -0.41573 0.06271 0.29882 -0.22463 10 1PX -0.07514 -0.00115 0.00251 0.02262 0.15447 11 1PY -0.15319 0.08287 0.03585 0.16677 0.23250 12 1PZ -0.07356 0.02238 0.02105 -0.00954 0.15126 13 4 C 1S -0.48635 -0.03618 0.07446 0.02135 0.38887 14 1PX 0.02681 0.11428 -0.04468 -0.15671 0.02791 15 1PY 0.01458 0.01742 -0.00567 -0.00730 0.11660 16 1PZ 0.00600 0.17415 0.01050 -0.26482 -0.00807 17 5 C 1S -0.24143 0.42839 0.03465 -0.38195 -0.16439 18 1PX 0.03415 0.02374 -0.02154 -0.01027 -0.05649 19 1PY -0.12224 -0.08321 0.01759 -0.18116 0.16429 20 1PZ 0.08165 0.03424 -0.00666 -0.00907 -0.17209 21 6 C 1S 0.24130 0.42846 -0.03466 0.38195 -0.16438 22 1PX -0.03405 0.02367 0.02153 0.01041 -0.05635 23 1PY -0.12216 0.08314 0.01760 -0.18116 -0.16406 24 1PZ -0.08186 0.03435 0.00669 0.00878 -0.17236 25 7 H 1S 0.09410 -0.15026 -0.02467 -0.16124 -0.13723 26 8 H 1S 0.09089 0.15393 -0.02027 0.18022 -0.08688 27 9 H 1S -0.17999 -0.00458 0.01805 0.00359 0.22742 28 10 H 1S -0.09094 0.15391 0.02027 -0.18022 -0.08689 29 11 H 1S 0.17999 -0.00452 -0.01805 -0.00359 0.22742 30 12 H 1S -0.09406 -0.15029 0.02467 0.16124 -0.13722 31 13 C 1S 0.07967 0.03965 0.32442 -0.06059 0.00175 32 1PX -0.01766 0.02519 0.08314 0.01359 -0.05710 33 1PY -0.04686 0.01142 -0.18002 0.03677 -0.02637 34 1PZ 0.01749 0.01954 0.05896 0.01529 -0.00329 35 14 H 1S 0.05352 -0.00649 0.14862 -0.05521 0.02995 36 15 C 1S -0.07969 0.03962 -0.32442 0.06060 0.00171 37 1PX 0.01769 0.02520 -0.08299 -0.01361 -0.05711 38 1PY -0.04681 -0.01144 -0.18000 0.03678 0.02630 39 1PZ -0.01757 0.01952 -0.05923 -0.01523 -0.00324 40 16 H 1S -0.05352 -0.00651 -0.14862 0.05521 0.02992 41 17 C 1S 0.02964 0.01580 0.37825 0.01432 -0.04258 42 1PX -0.04100 -0.03889 -0.09056 0.01487 0.00352 43 1PY 0.01814 0.00352 0.11460 0.01614 -0.01561 44 1PZ -0.01552 -0.01145 -0.08253 0.04036 0.01495 45 18 C 1S -0.02965 0.01579 -0.37825 -0.01431 -0.04255 46 1PX 0.04100 -0.03887 0.09048 -0.01488 0.00355 47 1PY 0.01815 -0.00353 0.11454 0.01619 0.01557 48 1PZ 0.01555 -0.01145 0.08269 -0.04034 0.01500 49 19 O 1S 0.06409 -0.02802 0.30443 0.02219 0.01732 50 1PX 0.00896 -0.00886 0.05447 0.00151 0.00184 51 1PY -0.00502 0.00376 0.10094 0.01736 0.01479 52 1PZ -0.00021 0.00148 0.04747 -0.01739 0.00672 53 20 O 1S -0.06408 -0.02804 -0.30443 -0.02220 0.01735 54 1PX -0.00895 -0.00886 -0.05454 -0.00153 0.00184 55 1PY -0.00502 -0.00377 0.10097 0.01733 -0.01482 56 1PZ 0.00020 0.00148 -0.04732 0.01741 0.00668 57 21 O 1S 0.00002 -0.09184 0.00000 0.00000 0.06216 58 1PX 0.00000 -0.01282 0.00011 0.00002 0.03381 59 1PY -0.00514 -0.00001 -0.26017 -0.05284 0.00003 60 1PZ -0.00001 0.00388 -0.00020 -0.00004 0.02902 61 22 H 1S -0.08791 0.16273 -0.00291 -0.19081 -0.08672 62 23 H 1S 0.08786 0.16275 0.00291 0.19081 -0.08672 11 12 13 14 15 O O O O O Eigenvalues -- -0.83834 -0.82558 -0.68623 -0.66516 -0.65333 1 1 C 1S -0.02550 0.05531 0.01825 -0.00935 -0.03379 2 1PX 0.06397 -0.01631 -0.04707 -0.09005 0.05197 3 1PY -0.01123 -0.02216 0.10256 0.20369 0.25244 4 1PZ 0.02027 0.00765 0.04265 0.05562 -0.00857 5 2 C 1S -0.08189 0.01732 -0.00539 -0.02766 -0.02545 6 1PX 0.00691 -0.01601 0.03049 0.08936 0.16519 7 1PY 0.04551 -0.01939 0.04588 0.09089 0.17388 8 1PZ -0.01277 0.02955 0.11590 0.19831 0.14239 9 3 C 1S 0.08193 0.01731 -0.00540 -0.02768 -0.02543 10 1PX -0.00697 -0.01602 0.03053 0.08945 0.16533 11 1PY 0.04545 0.01932 -0.04605 -0.09116 -0.17396 12 1PZ 0.01282 0.02958 0.11583 0.19817 0.14209 13 4 C 1S 0.02545 0.05531 0.01825 -0.00932 -0.03382 14 1PX -0.06396 -0.01633 -0.04697 -0.08986 0.05218 15 1PY -0.01127 0.02214 -0.10266 -0.20384 -0.25240 16 1PZ -0.02028 0.00768 0.04248 0.05529 -0.00899 17 5 C 1S -0.02640 -0.03846 -0.01609 0.00627 -0.03071 18 1PX -0.00854 0.00360 -0.07196 -0.20605 0.05608 19 1PY -0.01313 0.03542 -0.02823 -0.09910 -0.10004 20 1PZ 0.00076 -0.02992 -0.07117 -0.06536 -0.18307 21 6 C 1S 0.02642 -0.03847 -0.01608 0.00628 -0.03073 22 1PX 0.00856 0.00363 -0.07199 -0.20612 0.05600 23 1PY -0.01310 -0.03537 0.02828 0.09904 0.10038 24 1PZ -0.00076 -0.02998 -0.07112 -0.06519 -0.18292 25 7 H 1S -0.04217 0.00410 -0.08065 -0.16314 -0.19024 26 8 H 1S 0.00968 -0.02254 -0.01900 0.03068 -0.15123 27 9 H 1S -0.00620 0.03374 -0.06846 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0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.23735 42 1PX 0.00000 0.81037 43 1PY 0.00000 0.00000 0.84006 44 1PZ 0.00000 0.00000 0.00000 0.79027 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.23735 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.81033 47 1PY 0.00000 0.84002 48 1PZ 0.00000 0.00000 0.79035 49 19 O 1S 0.00000 0.00000 0.00000 1.91028 50 1PX 0.00000 0.00000 0.00000 0.00000 1.56589 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.25185 52 1PZ 0.00000 1.51912 53 20 O 1S 0.00000 0.00000 1.91028 54 1PX 0.00000 0.00000 0.00000 1.56551 55 1PY 0.00000 0.00000 0.00000 0.00000 1.25165 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.51971 57 21 O 1S 0.00000 1.88413 58 1PX 0.00000 0.00000 1.54646 59 1PY 0.00000 0.00000 0.00000 1.19079 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.64173 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.89909 62 23 H 1S 0.00000 0.89909 Gross orbital populations: 1 1 1 C 1S 1.23914 2 1PX 0.95043 3 1PY 1.00056 4 1PZ 0.95072 5 2 C 1S 1.21945 6 1PX 0.97829 7 1PY 0.93964 8 1PZ 1.01148 9 3 C 1S 1.21945 10 1PX 0.97834 11 1PY 0.93966 12 1PZ 1.01142 13 4 C 1S 1.23914 14 1PX 0.95044 15 1PY 1.00058 16 1PZ 0.95069 17 5 C 1S 1.21141 18 1PX 1.02856 19 1PY 0.94482 20 1PZ 0.96071 21 6 C 1S 1.21141 22 1PX 1.02859 23 1PY 0.94489 24 1PZ 0.96061 25 7 H 1S 0.86504 26 8 H 1S 0.89792 27 9 H 1S 0.86381 28 10 H 1S 0.89792 29 11 H 1S 0.86381 30 12 H 1S 0.86504 31 13 C 1S 1.24477 32 1PX 0.97124 33 1PY 0.95709 34 1PZ 0.99457 35 14 H 1S 0.81451 36 15 C 1S 1.24477 37 1PX 0.97130 38 1PY 0.95714 39 1PZ 0.99447 40 16 H 1S 0.81451 41 17 C 1S 1.23735 42 1PX 0.81037 43 1PY 0.84006 44 1PZ 0.79027 45 18 C 1S 1.23735 46 1PX 0.81033 47 1PY 0.84002 48 1PZ 0.79035 49 19 O 1S 1.91028 50 1PX 1.56589 51 1PY 1.25185 52 1PZ 1.51912 53 20 O 1S 1.91028 54 1PX 1.56551 55 1PY 1.25165 56 1PZ 1.51971 57 21 O 1S 1.88413 58 1PX 1.54646 59 1PY 1.19079 60 1PZ 1.64173 61 22 H 1S 0.89909 62 23 H 1S 0.89909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140844 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148870 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148870 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140845 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.145491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.145495 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865038 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897916 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863812 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897915 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863810 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865039 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.167673 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.814514 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.167679 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.814514 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678048 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678050 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.247141 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.247144 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263117 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.899090 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.899085 Mulliken charges: 1 1 C -0.140844 2 C -0.148870 3 C -0.148870 4 C -0.140845 5 C -0.145491 6 C -0.145495 7 H 0.134962 8 H 0.102084 9 H 0.136188 10 H 0.102085 11 H 0.136190 12 H 0.134961 13 C -0.167673 14 H 0.185486 15 C -0.167679 16 H 0.185486 17 C 0.321952 18 C 0.321950 19 O -0.247141 20 O -0.247144 21 O -0.263117 22 H 0.100910 23 H 0.100915 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004654 2 C -0.013908 3 C -0.013908 4 C -0.004656 5 C 0.057504 6 C 0.057504 13 C 0.017813 15 C 0.017808 17 C 0.321952 18 C 0.321950 19 O -0.247141 20 O -0.247144 21 O -0.263117 APT charges: 1 1 C -0.140844 2 C -0.148870 3 C -0.148870 4 C -0.140845 5 C -0.145491 6 C -0.145495 7 H 0.134962 8 H 0.102084 9 H 0.136188 10 H 0.102085 11 H 0.136190 12 H 0.134961 13 C -0.167673 14 H 0.185486 15 C -0.167679 16 H 0.185486 17 C 0.321952 18 C 0.321950 19 O -0.247141 20 O -0.247144 21 O -0.263117 22 H 0.100910 23 H 0.100915 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004654 2 C -0.013908 3 C -0.013908 4 C -0.004656 5 C 0.057504 6 C 0.057504 13 C 0.017813 15 C 0.017808 17 C 0.321952 18 C 0.321950 19 O -0.247141 20 O -0.247144 21 O -0.263117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1819 Y= -0.0001 Z= -2.2023 Tot= 4.7263 N-N= 4.685286826367D+02 E-N=-8.390580361545D+02 KE=-4.712458983314D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.561145 -1.364539 2 O -1.453766 -1.217474 3 O -1.450175 -1.334764 4 O -1.380387 -1.149308 5 O -1.254829 -1.115810 6 O -1.183445 -1.105768 7 O -1.180388 -1.111335 8 O -0.978355 -0.879676 9 O -0.896035 -0.847315 10 O -0.856078 -0.812065 11 O -0.838341 -0.753033 12 O -0.825584 -0.750865 13 O -0.686227 -0.629903 14 O -0.665157 -0.628077 15 O -0.653328 -0.619158 16 O -0.643738 -0.591415 17 O -0.633133 -0.644179 18 O -0.599988 -0.523853 19 O -0.581794 -0.566777 20 O -0.571866 -0.504108 21 O -0.559606 -0.521880 22 O -0.557564 -0.511463 23 O -0.554329 -0.510182 24 O -0.531859 -0.520545 25 O -0.512944 -0.509116 26 O -0.473301 -0.454967 27 O -0.465386 -0.501022 28 O -0.459520 -0.435886 29 O -0.452693 -0.446607 30 O -0.441454 -0.398632 31 O -0.438503 -0.438575 32 O -0.432986 -0.393356 33 O -0.388771 -0.391430 34 O -0.338679 -0.379214 35 V -0.045677 -0.298347 36 V -0.011436 -0.297029 37 V 0.041369 -0.247677 38 V 0.044651 -0.228114 39 V 0.058050 -0.242771 40 V 0.058626 -0.246954 41 V 0.079722 -0.265685 42 V 0.094792 -0.202220 43 V 0.120240 -0.260103 44 V 0.122823 -0.257608 45 V 0.128812 -0.288412 46 V 0.134492 -0.295686 47 V 0.135261 -0.203709 48 V 0.139756 -0.269986 49 V 0.141258 -0.289079 50 V 0.143271 -0.214797 51 V 0.147787 -0.235042 52 V 0.154697 -0.277213 53 V 0.160811 -0.288214 54 V 0.162887 -0.254666 55 V 0.167110 -0.229324 56 V 0.171427 -0.208116 57 V 0.187620 -0.194021 58 V 0.187626 -0.113362 59 V 0.189315 -0.166053 60 V 0.200600 -0.175960 61 V 0.218247 -0.078790 62 V 0.221311 -0.087988 Total kinetic energy from orbitals=-4.712458983314D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 62.808 -0.038 116.638 21.848 0.058 52.249 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012508037 -0.003397760 0.007906010 2 6 0.000358956 -0.001049145 0.000265584 3 6 0.000357196 0.001049757 0.000267612 4 6 -0.012508569 0.003374013 0.007909829 5 6 -0.001566215 0.000070225 0.001473058 6 6 -0.001565813 -0.000074055 0.001474205 7 1 0.000506349 0.000135967 -0.000423883 8 1 0.000614508 0.000084924 0.000731067 9 1 -0.001336089 0.000360582 0.000921373 10 1 0.000614384 -0.000085588 0.000730579 11 1 -0.001336096 -0.000363267 0.000920937 12 1 0.000506110 -0.000134734 -0.000423898 13 6 0.010633548 0.000898208 -0.010669337 14 1 -0.000141510 -0.000076711 0.000304524 15 6 0.010634619 -0.000873236 -0.010671482 16 1 -0.000141334 0.000076024 0.000304384 17 6 0.003759726 0.000241702 -0.002311581 18 6 0.003759464 -0.000234936 -0.002311171 19 8 -0.000563702 0.000520564 0.000796501 20 8 -0.000562128 -0.000521540 0.000793499 21 8 0.000354613 -0.000002194 0.003343599 22 1 0.000064944 -0.000046525 -0.000665727 23 1 0.000065075 0.000047728 -0.000665682 ------------------------------------------------------------------- Cartesian Forces: Max 0.012508569 RMS 0.003788717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001821 at pt 34 Maximum DWI gradient std dev = 0.006454495 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26524 NET REACTION COORDINATE UP TO THIS POINT = 1.59142 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548166 -1.386870 0.199776 2 6 0 -2.358987 -0.719770 -0.656195 3 6 0 -2.359593 0.718832 -0.655004 4 6 0 -1.549327 1.385204 0.202058 5 6 0 -1.042454 0.759452 1.448971 6 6 0 -1.041874 -0.762743 1.447740 7 1 0 -2.914702 -1.238393 -1.451177 8 1 0 -1.720934 -1.123175 2.273246 9 1 0 -1.357139 2.464604 0.095370 10 1 0 -1.721710 1.118029 2.275124 11 1 0 -1.355053 -2.465928 0.091312 12 1 0 -2.915756 1.238299 -1.449121 13 6 0 0.324101 -0.679653 -1.182073 14 1 0 -0.188695 -1.374560 -1.848173 15 6 0 0.323529 0.681832 -1.181007 16 1 0 -0.189878 1.377353 -1.845993 17 6 0 1.381842 -1.137863 -0.234705 18 6 0 1.380937 1.139442 -0.232980 19 8 0 1.816744 2.222148 0.116750 20 8 0 1.818457 -2.220754 0.113445 21 8 0 2.015060 0.000632 0.305288 22 1 0 -0.017753 1.144739 1.702551 23 1 0 -0.016903 -1.147658 1.700792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354673 0.000000 3 C 2.413099 1.438603 0.000000 4 C 2.772075 2.413103 1.354673 0.000000 5 C 2.534350 2.890170 2.482583 1.484345 0.000000 6 C 1.484345 2.482574 2.890152 2.534346 1.522195 7 H 2.148281 1.099902 2.184666 3.388317 3.988427 8 H 2.097299 3.025140 3.517887 3.257489 2.164266 9 H 3.857622 3.421811 2.148417 1.101555 2.199729 10 H 3.257561 3.517991 3.025211 2.097307 1.128048 11 H 1.101554 2.148421 3.421810 3.857619 3.513407 12 H 3.388315 2.184664 1.099902 2.148279 3.483891 13 C 2.432087 2.734432 3.071771 3.112746 3.295587 14 H 2.458131 2.561197 3.243261 3.697441 4.019213 15 C 3.112769 3.071776 2.734446 2.432117 2.964578 16 H 3.697438 3.243236 2.561205 2.458186 3.459116 17 C 2.972495 3.787646 4.197893 3.892093 3.508815 18 C 3.892194 4.197954 3.787689 2.972559 2.974253 19 O 4.935030 5.166146 4.505259 3.469610 3.476969 20 O 3.469433 4.505145 5.166022 4.934851 4.341667 21 O 3.825293 4.536046 4.536029 3.825252 3.351449 22 H 3.318063 3.810703 3.350176 2.157550 1.123727 23 H 2.157553 3.350199 3.810742 3.318120 2.179962 6 7 8 9 10 6 C 0.000000 7 H 3.483883 0.000000 8 H 1.128049 3.912759 0.000000 9 H 3.513412 4.304648 4.212796 0.000000 10 H 2.164265 4.567414 2.241205 2.587953 0.000000 11 H 2.199731 2.513686 2.587990 4.930534 4.212864 12 H 3.988409 2.476692 4.567295 2.513676 3.912827 13 C 2.964576 3.297644 4.039569 3.787451 4.401047 14 H 3.459086 2.758127 4.404208 4.458902 5.056156 15 C 3.295669 3.774440 4.401107 2.762619 4.039568 16 H 4.019277 3.797719 5.056176 2.512669 4.404244 17 C 2.974179 4.466565 3.989644 4.537482 4.584793 18 C 3.509008 5.058717 4.584998 3.059564 3.989669 19 O 4.341982 6.067975 5.325113 3.183203 4.289325 20 O 3.476727 5.080932 4.289139 5.660152 5.324764 21 O 3.351534 5.378002 4.369605 4.181740 4.369471 22 H 2.179964 4.900778 2.893087 2.473667 1.797782 23 H 1.123726 4.282567 1.797783 4.173973 2.893019 11 12 13 14 15 11 H 0.000000 12 H 4.304651 0.000000 13 C 2.762580 3.774457 0.000000 14 H 2.512584 3.797780 1.090662 0.000000 15 C 3.787456 3.297652 1.361485 2.221763 0.000000 16 H 4.458878 2.758125 2.221765 2.751915 1.090662 17 C 3.059516 5.058686 1.492072 2.264043 2.307987 18 C 4.537565 4.466581 2.307983 3.375322 1.492070 19 O 5.660301 5.080991 3.512175 4.562786 2.507277 20 O 3.183044 6.067902 2.507281 2.931322 3.512182 21 O 4.181789 5.377984 2.352525 3.374178 2.352527 22 H 4.173893 4.282547 3.430208 4.357032 2.940351 23 H 2.473643 4.900826 2.940447 3.560358 3.430407 16 17 18 19 20 16 H 0.000000 17 C 3.375332 0.000000 18 C 2.264040 2.277306 0.000000 19 O 2.931309 3.406220 1.218397 0.000000 20 O 4.562805 1.218398 3.406222 4.442904 0.000000 21 O 3.374185 1.410223 1.410224 2.238306 2.238305 22 H 3.560323 3.304861 2.388020 2.653480 4.150117 23 H 4.357211 2.388040 3.305186 4.150548 2.653253 21 22 23 21 O 0.000000 22 H 2.719127 0.000000 23 H 2.719352 2.292398 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1961129 0.8583104 0.6649532 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0708691297 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000122 0.000000 0.000226 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. 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) = -0.664091179551E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9986 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 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= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.24D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.93D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.94D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=5.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.56D-07 Max=9.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.64D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.34D-08 Max=2.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=4.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.56115 -1.45454 -1.44879 -1.38140 -1.25679 Alpha occ. eigenvalues -- -1.18318 -1.17962 -0.97897 -0.89624 -0.85498 Alpha occ. eigenvalues -- -0.83897 -0.82682 -0.68679 -0.66513 -0.65307 Alpha occ. eigenvalues -- -0.64412 -0.63233 -0.60093 -0.58163 -0.57180 Alpha occ. eigenvalues -- -0.56011 -0.55818 -0.55533 -0.53189 -0.51197 Alpha occ. eigenvalues -- -0.47275 -0.46543 -0.45935 -0.45205 -0.44207 Alpha occ. eigenvalues -- -0.43817 -0.43372 -0.39170 -0.33867 Alpha virt. eigenvalues -- -0.04617 -0.01032 0.04216 0.04398 0.05708 Alpha virt. eigenvalues -- 0.05841 0.07842 0.09388 0.12083 0.12310 Alpha virt. eigenvalues -- 0.12929 0.13453 0.13520 0.13921 0.14188 Alpha virt. eigenvalues -- 0.14343 0.14718 0.15525 0.16131 0.16333 Alpha virt. eigenvalues -- 0.16794 0.17219 0.18691 0.18873 0.19008 Alpha virt. eigenvalues -- 0.20148 0.21750 0.22049 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.56115 -1.45454 -1.44879 -1.38140 -1.25679 1 1 C 1S 0.11260 -0.02215 0.35009 0.05069 0.07071 2 1PX 0.00934 -0.00668 -0.02562 -0.00667 -0.02354 3 1PY 0.03144 0.00043 0.09936 0.01121 0.02069 4 1PZ -0.00314 0.00060 -0.00097 0.00478 0.03822 5 2 C 1S 0.09793 -0.00803 0.35813 0.04975 0.05678 6 1PX 0.02770 -0.00392 0.06806 0.00563 -0.00662 7 1PY 0.01245 0.00469 0.04795 0.00587 0.00734 8 1PZ 0.01850 -0.00197 0.07015 0.01200 0.02934 9 3 C 1S 0.09793 0.00783 0.35813 0.04975 0.05679 10 1PX 0.02771 0.00388 0.06810 0.00564 -0.00661 11 1PY -0.01246 0.00472 -0.04801 -0.00589 -0.00739 12 1PZ 0.01848 0.00194 0.07007 0.01199 0.02932 13 4 C 1S 0.11260 0.02196 0.35010 0.05068 0.07072 14 1PX 0.00937 0.00669 -0.02553 -0.00667 -0.02352 15 1PY -0.03143 0.00049 -0.09938 -0.01122 -0.02077 16 1PZ -0.00319 -0.00060 -0.00114 0.00476 0.03818 17 5 C 1S 0.10909 0.01468 0.31867 0.05189 0.14056 18 1PX 0.00252 0.00384 -0.03693 -0.00713 -0.01746 19 1PY -0.01422 0.00770 -0.04445 -0.00532 -0.02355 20 1PZ -0.02830 -0.00478 -0.07196 -0.00767 -0.00168 21 6 C 1S 0.10909 -0.01486 0.31866 0.05190 0.14056 22 1PX 0.00251 -0.00382 -0.03697 -0.00713 -0.01748 23 1PY 0.01427 0.00766 0.04454 0.00533 0.02354 24 1PZ -0.02828 0.00483 -0.07189 -0.00766 -0.00164 25 7 H 1S 0.02483 -0.00267 0.09380 0.01314 0.01212 26 8 H 1S 0.03013 -0.00412 0.10024 0.01798 0.05319 27 9 H 1S 0.03392 0.01154 0.09249 0.01556 0.01273 28 10 H 1S 0.03013 0.00406 0.10024 0.01798 0.05319 29 11 H 1S 0.03392 -0.01160 0.09248 0.01556 0.01273 30 12 H 1S 0.02483 0.00262 0.09381 0.01314 0.01212 31 13 C 1S 0.27595 -0.06426 0.06525 -0.11498 -0.49269 32 1PX 0.05938 -0.02907 -0.05200 -0.02177 -0.02562 33 1PY 0.05729 0.04501 0.01714 -0.06456 -0.12741 34 1PZ 0.06482 -0.02628 0.00130 -0.01154 -0.00305 35 14 H 1S 0.06896 -0.02504 0.03752 -0.01781 -0.14800 36 15 C 1S 0.27595 0.06423 0.06528 -0.11498 -0.49269 37 1PX 0.05943 0.02907 -0.05197 -0.02182 -0.02573 38 1PY -0.05734 0.04500 -0.01716 0.06456 0.12740 39 1PZ 0.06473 0.02634 0.00129 -0.01144 -0.00285 40 16 H 1S 0.06896 0.02502 0.03753 -0.01781 -0.14800 41 17 C 1S 0.38740 -0.33348 -0.11867 0.06108 -0.06974 42 1PX 0.02622 -0.07149 -0.06431 0.04246 0.15529 43 1PY 0.07145 0.17777 0.01245 -0.29498 0.01997 44 1PZ 0.02524 -0.05752 -0.03425 0.03665 0.14545 45 18 C 1S 0.38739 0.33355 -0.11849 0.06109 -0.06974 46 1PX 0.02628 0.07139 -0.06426 0.04223 0.15531 47 1PY -0.07147 0.17774 -0.01235 0.29496 -0.02006 48 1PZ 0.02513 0.05780 -0.03423 0.03709 0.14542 49 19 O 1S 0.23430 0.54667 -0.15964 0.51262 0.04470 50 1PX -0.03460 -0.06614 0.01033 -0.05613 0.02570 51 1PY -0.10057 -0.16062 0.05269 -0.10314 -0.01866 52 1PZ -0.02631 -0.05264 0.01356 -0.04382 0.02628 53 20 O 1S 0.23431 -0.54658 -0.15995 0.51262 0.04470 54 1PX -0.03468 0.06626 0.01041 -0.05621 0.02569 55 1PY 0.10059 -0.16062 -0.05279 0.10316 0.01864 56 1PZ -0.02616 0.05239 0.01351 -0.04367 0.02631 57 21 O 1S 0.50951 0.00006 -0.21901 -0.43403 0.50415 58 1PX -0.11994 -0.00005 0.02608 0.08169 0.00195 59 1PY 0.00003 0.12075 0.00002 -0.00002 -0.00001 60 1PZ -0.09984 0.00008 0.03081 0.07046 0.00845 61 22 H 1S 0.04996 0.01705 0.08796 0.01687 0.04140 62 23 H 1S 0.04995 -0.01710 0.08795 0.01687 0.04140 6 7 8 9 10 O O O O O Eigenvalues -- -1.18318 -1.17962 -0.97897 -0.89624 -0.85498 1 1 C 1S 0.48692 -0.03688 -0.07241 -0.02053 0.38914 2 1PX -0.02604 0.11382 0.04204 0.15715 0.02729 3 1PY 0.01564 -0.01760 -0.00551 -0.00794 -0.11723 4 1PZ -0.00742 0.17479 -0.00930 0.26520 -0.00708 5 2 C 1S 0.26672 -0.41498 -0.06002 -0.29908 -0.22496 6 1PX 0.07441 -0.00092 -0.00213 -0.02191 0.15201 7 1PY -0.15388 -0.08181 0.03431 0.16663 -0.23377 8 1PZ 0.07455 0.02172 -0.02050 0.00912 0.15364 9 3 C 1S -0.26662 -0.41505 0.06001 0.29908 -0.22494 10 1PX -0.07428 -0.00101 0.00211 0.02177 0.15181 11 1PY -0.15384 0.08173 0.03428 0.16667 0.23365 12 1PZ -0.07480 0.02183 0.02056 -0.00884 0.15403 13 4 C 1S -0.48691 -0.03700 0.07241 0.02052 0.38914 14 1PX 0.02600 0.11382 -0.04203 -0.15716 0.02718 15 1PY 0.01564 0.01741 -0.00556 -0.00764 0.11726 16 1PZ 0.00740 0.17482 0.00929 -0.26521 -0.00689 17 5 C 1S -0.24129 0.42923 0.03241 -0.38187 -0.16412 18 1PX 0.03489 0.02371 -0.02100 -0.00999 -0.05883 19 1PY -0.12230 -0.08339 0.01653 -0.18127 0.16540 20 1PZ 0.08125 0.03470 -0.00640 -0.00900 -0.17130 21 6 C 1S 0.24118 0.42929 -0.03242 0.38187 -0.16411 22 1PX -0.03479 0.02364 0.02099 0.01013 -0.05869 23 1PY -0.12222 0.08332 0.01653 -0.18128 -0.16517 24 1PZ -0.08146 0.03482 0.00642 0.00871 -0.17157 25 7 H 1S 0.09443 -0.15030 -0.02337 -0.16108 -0.13789 26 8 H 1S 0.09067 0.15469 -0.01903 0.18026 -0.08662 27 9 H 1S -0.17986 -0.00489 0.01792 0.00278 0.22781 28 10 H 1S -0.09071 0.15467 0.01903 -0.18026 -0.08662 29 11 H 1S 0.17986 -0.00484 -0.01792 -0.00278 0.22781 30 12 H 1S -0.09440 -0.15032 0.02337 0.16108 -0.13789 31 13 C 1S 0.07594 0.03821 0.32503 -0.05991 0.00196 32 1PX -0.01683 0.02439 0.08152 0.01313 -0.05203 33 1PY -0.04481 0.01119 -0.18095 0.03648 -0.02497 34 1PZ 0.01657 0.01894 0.06030 0.01460 -0.00331 35 14 H 1S 0.05210 -0.00689 0.14924 -0.05464 0.02860 36 15 C 1S -0.07595 0.03819 -0.32503 0.05991 0.00192 37 1PX 0.01686 0.02441 -0.08137 -0.01316 -0.05205 38 1PY -0.04476 -0.01121 -0.18092 0.03649 0.02491 39 1PZ -0.01665 0.01892 -0.06058 -0.01455 -0.00327 40 16 H 1S -0.05210 -0.00690 -0.14924 0.05464 0.02858 41 17 C 1S 0.02851 0.01526 0.37856 0.01409 -0.03890 42 1PX -0.03925 -0.03779 -0.09007 0.01478 0.00293 43 1PY 0.01755 0.00352 0.11470 0.01612 -0.01454 44 1PZ -0.01495 -0.01112 -0.08330 0.04041 0.01296 45 18 C 1S -0.02851 0.01526 -0.37856 -0.01409 -0.03887 46 1PX 0.03925 -0.03778 0.08999 -0.01479 0.00295 47 1PY 0.01756 -0.00353 0.11465 0.01617 0.01449 48 1PZ 0.01498 -0.01112 0.08346 -0.04039 0.01301 49 19 O 1S 0.06179 -0.02754 0.30473 0.02205 0.01581 50 1PX 0.00872 -0.00872 0.05412 0.00150 0.00148 51 1PY -0.00476 0.00363 0.10110 0.01732 0.01379 52 1PZ -0.00028 0.00155 0.04796 -0.01742 0.00573 53 20 O 1S -0.06179 -0.02756 -0.30473 -0.02206 0.01584 54 1PX -0.00872 -0.00873 -0.05420 -0.00152 0.00148 55 1PY -0.00476 -0.00364 0.10112 0.01730 -0.01383 56 1PZ 0.00027 0.00155 -0.04782 0.01745 0.00570 57 21 O 1S 0.00002 -0.08948 0.00000 0.00000 0.05768 58 1PX 0.00000 -0.01274 0.00011 0.00002 0.03161 59 1PY -0.00514 -0.00001 -0.26020 -0.05285 0.00003 60 1PZ -0.00001 0.00394 -0.00020 -0.00004 0.02650 61 22 H 1S -0.08789 0.16299 -0.00381 -0.19055 -0.08662 62 23 H 1S 0.08785 0.16301 0.00381 0.19055 -0.08662 11 12 13 14 15 O O O O O Eigenvalues -- -0.83897 -0.82682 -0.68679 -0.66513 -0.65307 1 1 C 1S -0.02529 0.05154 0.01805 -0.00879 -0.03301 2 1PX 0.06120 -0.01601 -0.04593 -0.08750 0.04738 3 1PY -0.01072 -0.01993 0.09593 0.20030 0.25848 4 1PZ 0.02165 0.00635 0.04057 0.05601 -0.00668 5 2 C 1S -0.07930 0.01783 -0.00416 -0.02657 -0.02612 6 1PX 0.00679 -0.01628 0.02556 0.08359 0.16705 7 1PY 0.04403 -0.01750 0.04275 0.08993 0.17435 8 1PZ -0.01257 0.02839 0.11059 0.19493 0.15306 9 3 C 1S 0.07933 0.01783 -0.00417 -0.02660 -0.02611 10 1PX -0.00685 -0.01629 0.02560 0.08367 0.16719 11 1PY 0.04397 0.01744 -0.04291 -0.09019 -0.17445 12 1PZ 0.01262 0.02842 0.11052 0.19479 0.15276 13 4 C 1S 0.02523 0.05154 0.01806 -0.00876 -0.03303 14 1PX -0.06120 -0.01602 -0.04584 -0.08732 0.04760 15 1PY -0.01075 0.01991 -0.09603 -0.20045 -0.25844 16 1PZ -0.02167 0.00638 0.04041 0.05570 -0.00711 17 5 C 1S -0.02803 -0.03683 -0.01460 0.00727 -0.03099 18 1PX -0.00792 0.00388 -0.07055 -0.20554 0.04642 19 1PY -0.01388 0.03310 -0.02657 -0.09770 -0.10163 20 1PZ 0.00054 -0.02795 -0.06509 -0.06230 -0.18640 21 6 C 1S 0.02806 -0.03684 -0.01459 0.00729 -0.03101 22 1PX 0.00795 0.00391 -0.07057 -0.20561 0.04634 23 1PY -0.01384 -0.03305 0.02662 0.09764 0.10197 24 1PZ -0.00053 -0.02801 -0.06504 -0.06213 -0.18625 25 7 H 1S -0.04053 0.00413 -0.07535 -0.15908 -0.19609 26 8 H 1S 0.01081 -0.02171 -0.01637 0.03117 -0.15010 27 9 H 1S -0.00529 0.03101 -0.06370 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0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.23752 42 1PX 0.00000 0.80920 43 1PY 0.00000 0.00000 0.84026 44 1PZ 0.00000 0.00000 0.00000 0.79158 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.23752 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.80916 47 1PY 0.00000 0.84022 48 1PZ 0.00000 0.00000 0.79167 49 19 O 1S 0.00000 0.00000 0.00000 1.91025 50 1PX 0.00000 0.00000 0.00000 0.00000 1.56284 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.25073 52 1PZ 0.00000 1.52195 53 20 O 1S 0.00000 0.00000 1.91025 54 1PX 0.00000 0.00000 0.00000 1.56246 55 1PY 0.00000 0.00000 0.00000 0.00000 1.25052 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.52254 57 21 O 1S 0.00000 1.88421 58 1PX 0.00000 0.00000 1.55074 59 1PY 0.00000 0.00000 0.00000 1.19086 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.63684 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.89972 62 23 H 1S 0.00000 0.89972 Gross orbital populations: 1 1 1 C 1S 1.23836 2 1PX 0.95408 3 1PY 1.00031 4 1PZ 0.95147 5 2 C 1S 1.21917 6 1PX 0.98087 7 1PY 0.93923 8 1PZ 1.00985 9 3 C 1S 1.21917 10 1PX 0.98091 11 1PY 0.93925 12 1PZ 1.00979 13 4 C 1S 1.23836 14 1PX 0.95409 15 1PY 1.00033 16 1PZ 0.95145 17 5 C 1S 1.21121 18 1PX 1.02728 19 1PY 0.94449 20 1PZ 0.96232 21 6 C 1S 1.21121 22 1PX 1.02731 23 1PY 0.94456 24 1PZ 0.96222 25 7 H 1S 0.86564 26 8 H 1S 0.89804 27 9 H 1S 0.86422 28 10 H 1S 0.89804 29 11 H 1S 0.86422 30 12 H 1S 0.86564 31 13 C 1S 1.24502 32 1PX 0.97059 33 1PY 0.95741 34 1PZ 0.99171 35 14 H 1S 0.81332 36 15 C 1S 1.24502 37 1PX 0.97065 38 1PY 0.95746 39 1PZ 0.99161 40 16 H 1S 0.81332 41 17 C 1S 1.23752 42 1PX 0.80920 43 1PY 0.84026 44 1PZ 0.79158 45 18 C 1S 1.23752 46 1PX 0.80916 47 1PY 0.84022 48 1PZ 0.79167 49 19 O 1S 1.91025 50 1PX 1.56284 51 1PY 1.25073 52 1PZ 1.52195 53 20 O 1S 1.91025 54 1PX 1.56246 55 1PY 1.25052 56 1PZ 1.52254 57 21 O 1S 1.88421 58 1PX 1.55074 59 1PY 1.19086 60 1PZ 1.63684 61 22 H 1S 0.89972 62 23 H 1S 0.89972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.144231 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149130 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149129 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144232 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.145295 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.145298 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865639 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.898039 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864225 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898038 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.864223 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865639 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.164733 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.813324 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.164738 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.813324 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678562 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678564 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.245767 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.245771 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.262656 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.899724 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.899719 Mulliken charges: 1 1 C -0.144231 2 C -0.149130 3 C -0.149129 4 C -0.144232 5 C -0.145295 6 C -0.145298 7 H 0.134361 8 H 0.101961 9 H 0.135775 10 H 0.101962 11 H 0.135777 12 H 0.134361 13 C -0.164733 14 H 0.186676 15 C -0.164738 16 H 0.186676 17 C 0.321438 18 C 0.321436 19 O -0.245767 20 O -0.245771 21 O -0.262656 22 H 0.100276 23 H 0.100281 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008454 2 C -0.014769 3 C -0.014769 4 C -0.008456 5 C 0.056943 6 C 0.056943 13 C 0.021943 15 C 0.021938 17 C 0.321438 18 C 0.321436 19 O -0.245767 20 O -0.245771 21 O -0.262656 APT charges: 1 1 C -0.144231 2 C -0.149130 3 C -0.149129 4 C -0.144232 5 C -0.145295 6 C -0.145298 7 H 0.134361 8 H 0.101961 9 H 0.135775 10 H 0.101962 11 H 0.135777 12 H 0.134361 13 C -0.164733 14 H 0.186676 15 C -0.164738 16 H 0.186676 17 C 0.321438 18 C 0.321436 19 O -0.245767 20 O -0.245771 21 O -0.262656 22 H 0.100276 23 H 0.100281 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008454 2 C -0.014769 3 C -0.014769 4 C -0.008456 5 C 0.056943 6 C 0.056943 13 C 0.021943 15 C 0.021938 17 C 0.321438 18 C 0.321436 19 O -0.245767 20 O -0.245771 21 O -0.262656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0723 Y= 0.0000 Z= -2.2444 Tot= 4.6498 N-N= 4.680708691297D+02 E-N=-8.381416507031D+02 KE=-4.711557892243D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.561154 -1.362422 2 O -1.454541 -1.217335 3 O -1.448794 -1.335204 4 O -1.381404 -1.149513 5 O -1.256792 -1.115887 6 O -1.183185 -1.105688 7 O -1.179620 -1.111286 8 O -0.978969 -0.879470 9 O -0.896241 -0.847630 10 O -0.854984 -0.811592 11 O -0.838971 -0.752890 12 O -0.826821 -0.750873 13 O -0.686786 -0.629049 14 O -0.665125 -0.627119 15 O -0.653066 -0.619815 16 O -0.644122 -0.588467 17 O -0.632330 -0.646580 18 O -0.600925 -0.523648 19 O -0.581627 -0.567992 20 O -0.571799 -0.503459 21 O -0.560113 -0.521374 22 O -0.558185 -0.511070 23 O -0.555333 -0.510660 24 O -0.531893 -0.521097 25 O -0.511968 -0.508732 26 O -0.472755 -0.450319 27 O -0.465432 -0.501404 28 O -0.459346 -0.439097 29 O -0.452052 -0.446260 30 O -0.442070 -0.396435 31 O -0.438172 -0.440401 32 O -0.433721 -0.393254 33 O -0.391698 -0.393040 34 O -0.338668 -0.378727 35 V -0.046166 -0.298441 36 V -0.010324 -0.296897 37 V 0.042164 -0.245552 38 V 0.043982 -0.227892 39 V 0.057077 -0.242848 40 V 0.058413 -0.247566 41 V 0.078416 -0.266906 42 V 0.093881 -0.201943 43 V 0.120833 -0.259900 44 V 0.123104 -0.257479 45 V 0.129291 -0.288794 46 V 0.134531 -0.204083 47 V 0.135205 -0.295288 48 V 0.139205 -0.269795 49 V 0.141881 -0.289409 50 V 0.143426 -0.215141 51 V 0.147181 -0.233917 52 V 0.155246 -0.277930 53 V 0.161306 -0.288544 54 V 0.163330 -0.254365 55 V 0.167944 -0.228381 56 V 0.172190 -0.208192 57 V 0.186907 -0.111699 58 V 0.188733 -0.192497 59 V 0.190077 -0.167524 60 V 0.201480 -0.174963 61 V 0.217498 -0.078692 62 V 0.220486 -0.087949 Total kinetic energy from orbitals=-4.711557892243D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.304 -0.040 116.241 22.625 0.058 52.626 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011309644 -0.002779769 0.007206910 2 6 0.000232120 -0.000730151 0.000110277 3 6 0.000230922 0.000730774 0.000111571 4 6 -0.011310085 0.002758333 0.007210039 5 6 -0.001768777 0.000061526 0.001660086 6 6 -0.001768508 -0.000065760 0.001661064 7 1 0.000406514 0.000101134 -0.000337258 8 1 0.000583056 0.000053186 0.000691402 9 1 -0.001385164 0.000330137 0.000937060 10 1 0.000582955 -0.000053808 0.000691023 11 1 -0.001385147 -0.000332872 0.000936644 12 1 0.000406337 -0.000100156 -0.000337286 13 6 0.009674116 0.000614489 -0.009569715 14 1 0.000007580 -0.000050763 0.000139314 15 6 0.009675118 -0.000592149 -0.009571480 16 1 0.000007753 0.000050454 0.000139144 17 6 0.003872579 0.000209620 -0.002577280 18 6 0.003872431 -0.000202344 -0.002577056 19 8 -0.000458849 0.000453378 0.000814188 20 8 -0.000457321 -0.000454298 0.000811213 21 8 0.000222906 -0.000002069 0.003118204 22 1 0.000034511 -0.000060192 -0.000634075 23 1 0.000034598 0.000061300 -0.000633992 ------------------------------------------------------------------- Cartesian Forces: Max 0.011310085 RMS 0.003454376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000763 at pt 34 Maximum DWI gradient std dev = 0.005245863 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 1.85668 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563256 -1.390333 0.209339 2 6 0 -2.358686 -0.720738 -0.656077 3 6 0 -2.359294 0.719801 -0.654885 4 6 0 -1.564418 1.388639 0.211625 5 6 0 -1.045027 0.759483 1.451343 6 6 0 -1.044447 -0.762780 1.450113 7 1 0 -2.908842 -1.237094 -1.456451 8 1 0 -1.712192 -1.122773 2.284930 9 1 0 -1.380072 2.469988 0.110772 10 1 0 -1.712969 1.117616 2.286802 11 1 0 -1.377985 -2.471356 0.106706 12 1 0 -2.909898 1.237015 -1.454395 13 6 0 0.337058 -0.678678 -1.194677 14 1 0 -0.188525 -1.376253 -1.847657 15 6 0 0.336487 0.680887 -1.193613 16 1 0 -0.189706 1.379044 -1.845478 17 6 0 1.387241 -1.137594 -0.238395 18 6 0 1.386336 1.139183 -0.236669 19 8 0 1.816349 2.222601 0.117599 20 8 0 1.818063 -2.221208 0.114291 21 8 0 2.015268 0.000629 0.308397 22 1 0 -0.016808 1.143836 1.692575 23 1 0 -0.015957 -1.146737 1.690818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352779 0.000000 3 C 2.415207 1.440540 0.000000 4 C 2.778974 2.415210 1.352779 0.000000 5 C 2.536305 2.891016 2.482956 1.484084 0.000000 6 C 1.484084 2.482948 2.891000 2.536302 1.522263 7 H 2.146844 1.099951 2.184937 3.388868 3.989410 8 H 2.098058 3.037945 3.529352 3.260003 2.163992 9 H 3.865922 3.424394 2.146686 1.101576 2.198912 10 H 3.260073 3.529452 3.038011 2.098066 1.128005 11 H 1.101576 2.146689 3.424393 3.865919 3.515285 12 H 3.388867 2.184936 1.099951 2.146842 3.485556 13 C 2.467571 2.749344 3.085033 3.141193 3.313591 14 H 2.474129 2.561086 3.244747 3.711920 4.022234 15 C 3.141218 3.085038 2.749360 2.467600 2.985055 16 H 3.711921 3.244724 2.561098 2.474186 3.461858 17 C 2.994958 3.792123 4.202369 3.911095 3.517108 18 C 3.911198 4.202428 3.792167 2.995020 2.984139 19 O 4.948074 5.166502 4.504568 3.483377 3.479520 20 O 3.483203 4.504455 5.166379 4.947893 4.343905 21 O 3.840627 4.536745 4.536729 3.840584 3.353743 22 H 3.318660 3.804891 3.343293 2.155977 1.123901 23 H 2.155980 3.343317 3.804932 3.318716 2.179451 6 7 8 9 10 6 C 0.000000 7 H 3.485550 0.000000 8 H 1.128006 3.929754 0.000000 9 H 3.515290 4.305320 4.212504 0.000000 10 H 2.163991 4.581125 2.240390 2.583570 0.000000 11 H 2.198914 2.512048 2.583608 4.941346 4.212571 12 H 3.989393 2.474110 4.581010 2.512039 3.929816 13 C 2.985053 3.303970 4.062549 3.816651 4.421535 14 H 3.461826 2.751823 4.411812 4.477588 5.063305 15 C 3.313674 3.778875 4.421599 2.801585 4.062547 16 H 4.022301 3.793312 5.063331 2.536542 4.411849 17 C 2.984066 4.466530 3.996733 4.560108 4.590631 18 C 3.517300 5.057975 4.590837 3.089461 3.996757 19 O 4.344220 6.064203 5.323481 3.205987 4.287484 20 O 3.479281 5.077336 4.287299 5.677623 5.323132 21 O 3.353828 5.375268 4.366082 4.202989 4.365947 22 H 2.179452 4.893776 2.891838 2.473715 1.797430 23 H 1.123901 4.275774 1.797430 4.175889 2.891771 11 12 13 14 15 11 H 0.000000 12 H 4.305324 0.000000 13 C 2.801547 3.778896 0.000000 14 H 2.536455 3.793375 1.090519 0.000000 15 C 3.816658 3.303983 1.359565 2.221539 0.000000 16 H 4.477567 2.751829 2.221540 2.755298 1.090519 17 C 3.089416 5.057947 1.492636 2.264888 2.307249 18 C 4.560194 4.466548 2.307245 3.376816 1.492635 19 O 5.677775 5.077397 3.511095 4.564373 2.507220 20 O 3.205832 6.064132 2.507224 2.930799 3.511101 21 O 4.203042 5.375253 2.353099 3.376548 2.353101 22 H 4.175811 4.275754 3.432637 4.348974 2.944354 23 H 2.473691 4.893826 2.944449 3.550107 3.432836 16 17 18 19 20 16 H 0.000000 17 C 3.376824 0.000000 18 C 2.264886 2.276778 0.000000 19 O 2.930788 3.406139 1.218283 0.000000 20 O 4.564389 1.218283 3.406140 4.443811 0.000000 21 O 3.376553 1.410302 1.410303 2.239002 2.239002 22 H 3.550075 3.302261 2.385544 2.646649 4.145028 23 H 4.349154 2.385563 3.302584 4.145456 2.646423 21 22 23 21 O 0.000000 22 H 2.711495 0.000000 23 H 2.711718 2.290574 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1921141 0.8541383 0.6630978 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.5969629256 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000146 0.000000 0.000233 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. 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) = -0.686234873697E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9985 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 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= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.21D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.80D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.78D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.26D-07 Max=9.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.52D-07 Max=1.98D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.29D-08 Max=2.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.22D-09 Max=3.95D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.56106 -1.45519 -1.44744 -1.38227 -1.25850 Alpha occ. eigenvalues -- -1.18282 -1.17898 -0.97950 -0.89637 -0.85403 Alpha occ. eigenvalues -- -0.83951 -0.82785 -0.68723 -0.66503 -0.65284 Alpha occ. eigenvalues -- -0.64451 -0.63148 -0.60173 -0.58147 -0.57168 Alpha occ. eigenvalues -- -0.56054 -0.55865 -0.55620 -0.53184 -0.51112 Alpha occ. eigenvalues -- -0.47238 -0.46555 -0.45897 -0.45143 -0.44262 Alpha occ. eigenvalues -- -0.43785 -0.43435 -0.39433 -0.33865 Alpha virt. eigenvalues -- -0.04663 -0.00934 0.04279 0.04345 0.05620 Alpha virt. eigenvalues -- 0.05837 0.07732 0.09312 0.12141 0.12336 Alpha virt. eigenvalues -- 0.12974 0.13397 0.13575 0.13872 0.14245 Alpha virt. eigenvalues -- 0.14363 0.14668 0.15574 0.16175 0.16375 Alpha virt. eigenvalues -- 0.16866 0.17288 0.18627 0.18972 0.19080 Alpha virt. eigenvalues -- 0.20225 0.21686 0.21978 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.56106 -1.45519 -1.44744 -1.38227 -1.25850 1 1 C 1S 0.10738 -0.02121 0.35216 0.05069 0.07006 2 1PX 0.00925 -0.00641 -0.02429 -0.00624 -0.02166 3 1PY 0.03006 0.00037 0.10011 0.01139 0.02040 4 1PZ -0.00312 0.00056 -0.00176 0.00452 0.03622 5 2 C 1S 0.09369 -0.00775 0.35993 0.04942 0.05468 6 1PX 0.02637 -0.00376 0.06744 0.00555 -0.00646 7 1PY 0.01179 0.00454 0.04760 0.00575 0.00679 8 1PZ 0.01782 -0.00192 0.07137 0.01209 0.02882 9 3 C 1S 0.09369 0.00761 0.35993 0.04942 0.05469 10 1PX 0.02638 0.00373 0.06749 0.00555 -0.00645 11 1PY -0.01179 0.00456 -0.04766 -0.00576 -0.00685 12 1PZ 0.01780 0.00190 0.07129 0.01208 0.02881 13 4 C 1S 0.10738 0.02107 0.35217 0.05069 0.07006 14 1PX 0.00927 0.00641 -0.02420 -0.00623 -0.02165 15 1PY -0.03004 0.00042 -0.10013 -0.01141 -0.02047 16 1PZ -0.00317 -0.00056 -0.00192 0.00450 0.03619 17 5 C 1S 0.10501 0.01435 0.32124 0.05181 0.13604 18 1PX 0.00269 0.00380 -0.03735 -0.00708 -0.01689 19 1PY -0.01363 0.00751 -0.04463 -0.00533 -0.02262 20 1PZ -0.02702 -0.00461 -0.07202 -0.00768 -0.00190 21 6 C 1S 0.10501 -0.01448 0.32123 0.05181 0.13604 22 1PX 0.00268 -0.00380 -0.03738 -0.00708 -0.01691 23 1PY 0.01368 0.00748 0.04472 0.00533 0.02261 24 1PZ -0.02700 0.00465 -0.07194 -0.00767 -0.00186 25 7 H 1S 0.02383 -0.00259 0.09439 0.01302 0.01145 26 8 H 1S 0.02894 -0.00401 0.10086 0.01788 0.05133 27 9 H 1S 0.03229 0.01099 0.09315 0.01546 0.01310 28 10 H 1S 0.02894 0.00397 0.10086 0.01787 0.05133 29 11 H 1S 0.03229 -0.01103 0.09314 0.01546 0.01309 30 12 H 1S 0.02383 0.00255 0.09439 0.01301 0.01145 31 13 C 1S 0.27513 -0.06400 0.06488 -0.11648 -0.49352 32 1PX 0.05976 -0.02882 -0.04989 -0.02133 -0.02430 33 1PY 0.05735 0.04493 0.01717 -0.06500 -0.12802 34 1PZ 0.06531 -0.02649 0.00124 -0.01179 -0.00388 35 14 H 1S 0.06837 -0.02493 0.03742 -0.01818 -0.14794 36 15 C 1S 0.27513 0.06398 0.06490 -0.11648 -0.49352 37 1PX 0.05981 0.02881 -0.04987 -0.02138 -0.02441 38 1PY -0.05741 0.04492 -0.01719 0.06500 0.12800 39 1PZ 0.06522 0.02655 0.00123 -0.01169 -0.00368 40 16 H 1S 0.06837 0.02492 0.03743 -0.01818 -0.14794 41 17 C 1S 0.38891 -0.33339 -0.11370 0.06141 -0.06879 42 1PX 0.02663 -0.07062 -0.06232 0.04231 0.15440 43 1PY 0.07146 0.17800 0.01330 -0.29498 0.02067 44 1PZ 0.02608 -0.05835 -0.03376 0.03747 0.14672 45 18 C 1S 0.38890 0.33344 -0.11357 0.06142 -0.06879 46 1PX 0.02669 0.07051 -0.06228 0.04209 0.15442 47 1PY -0.07148 0.17797 -0.01323 0.29495 -0.02077 48 1PZ 0.02597 0.05862 -0.03375 0.03790 0.14669 49 19 O 1S 0.23604 0.54679 -0.15573 0.51303 0.04418 50 1PX -0.03428 -0.06529 0.00972 -0.05541 0.02562 51 1PY -0.10126 -0.16078 0.05108 -0.10352 -0.01872 52 1PZ -0.02678 -0.05332 0.01337 -0.04441 0.02644 53 20 O 1S 0.23605 -0.54673 -0.15595 0.51302 0.04418 54 1PX -0.03435 0.06540 0.00979 -0.05549 0.02560 55 1PY 0.10128 -0.16079 -0.05116 0.10354 0.01870 56 1PZ -0.02663 0.05308 0.01332 -0.04426 0.02646 57 21 O 1S 0.51254 0.00004 -0.20987 -0.43200 0.50691 58 1PX -0.11940 -0.00005 0.02416 0.08079 0.00140 59 1PY 0.00003 0.12057 0.00001 -0.00002 -0.00001 60 1PZ -0.10150 0.00008 0.02970 0.07119 0.00769 61 22 H 1S 0.04906 0.01704 0.08915 0.01690 0.04006 62 23 H 1S 0.04905 -0.01708 0.08915 0.01691 0.04006 6 7 8 9 10 O O O O O Eigenvalues -- -1.18282 -1.17898 -0.97950 -0.89637 -0.85403 1 1 C 1S 0.48747 -0.03748 -0.07030 -0.01990 0.38951 2 1PX -0.02521 0.11334 0.03953 0.15748 0.02626 3 1PY 0.01654 -0.01759 -0.00533 -0.00825 -0.11779 4 1PZ -0.00867 0.17539 -0.00823 0.26556 -0.00593 5 2 C 1S 0.26800 -0.41442 -0.05734 -0.29938 -0.22509 6 1PX 0.07344 -0.00068 -0.00174 -0.02102 0.14932 7 1PY -0.15449 -0.08088 0.03277 0.16664 -0.23483 8 1PZ 0.07576 0.02117 -0.01999 0.00834 0.15640 9 3 C 1S -0.26791 -0.41448 0.05733 0.29938 -0.22507 10 1PX -0.07331 -0.00076 0.00171 0.02087 0.14913 11 1PY -0.15444 0.08082 0.03274 0.16667 0.23470 12 1PZ -0.07602 0.02128 0.02004 -0.00807 0.15679 13 4 C 1S -0.48746 -0.03759 0.07031 0.01989 0.38951 14 1PX 0.02517 0.11334 -0.03952 -0.15749 0.02615 15 1PY 0.01655 0.01740 -0.00538 -0.00795 0.11782 16 1PZ 0.00866 0.17542 0.00822 -0.26557 -0.00574 17 5 C 1S -0.24121 0.42998 0.03032 -0.38175 -0.16400 18 1PX 0.03558 0.02368 -0.02045 -0.00974 -0.06117 19 1PY -0.12239 -0.08354 0.01553 -0.18135 0.16642 20 1PZ 0.08087 0.03507 -0.00614 -0.00897 -0.17053 21 6 C 1S 0.24112 0.43003 -0.03033 0.38175 -0.16399 22 1PX -0.03549 0.02361 0.02044 0.00988 -0.06103 23 1PY -0.12230 0.08348 0.01554 -0.18136 -0.16619 24 1PZ -0.08108 0.03519 0.00616 0.00868 -0.17080 25 7 H 1S 0.09474 -0.15031 -0.02212 -0.16099 -0.13840 26 8 H 1S 0.09049 0.15539 -0.01787 0.18034 -0.08643 27 9 H 1S -0.17979 -0.00511 0.01783 0.00208 0.22815 28 10 H 1S -0.09052 0.15537 0.01787 -0.18034 -0.08644 29 11 H 1S 0.17979 -0.00508 -0.01783 -0.00209 0.22815 30 12 H 1S -0.09471 -0.15033 0.02211 0.16099 -0.13839 31 13 C 1S 0.07235 0.03693 0.32567 -0.05918 0.00193 32 1PX -0.01604 0.02360 0.08006 0.01270 -0.04695 33 1PY -0.04279 0.01097 -0.18176 0.03612 -0.02370 34 1PZ 0.01571 0.01833 0.06151 0.01395 -0.00297 35 14 H 1S 0.05055 -0.00714 0.14985 -0.05397 0.02687 36 15 C 1S -0.07236 0.03691 -0.32567 0.05918 0.00189 37 1PX 0.01607 0.02362 -0.07991 -0.01272 -0.04697 38 1PY -0.04274 -0.01099 -0.18173 0.03613 0.02364 39 1PZ -0.01579 0.01831 -0.06179 -0.01390 -0.00292 40 16 H 1S -0.05054 -0.00715 -0.14985 0.05396 0.02684 41 17 C 1S 0.02738 0.01471 0.37883 0.01391 -0.03504 42 1PX -0.03754 -0.03674 -0.08967 0.01469 0.00237 43 1PY 0.01697 0.00351 0.11477 0.01611 -0.01343 44 1PZ -0.01437 -0.01085 -0.08402 0.04040 0.01098 45 18 C 1S -0.02739 0.01471 -0.37883 -0.01390 -0.03501 46 1PX 0.03753 -0.03672 0.08958 -0.01470 0.00240 47 1PY 0.01697 -0.00352 0.11471 0.01616 0.01339 48 1PZ 0.01440 -0.01085 0.08419 -0.04038 0.01104 49 19 O 1S 0.05953 -0.02708 0.30499 0.02193 0.01418 50 1PX 0.00848 -0.00859 0.05377 0.00149 0.00112 51 1PY -0.00450 0.00351 0.10121 0.01730 0.01267 52 1PZ -0.00035 0.00161 0.04847 -0.01743 0.00472 53 20 O 1S -0.05953 -0.02710 -0.30499 -0.02193 0.01421 54 1PX -0.00848 -0.00859 -0.05385 -0.00150 0.00112 55 1PY -0.00451 -0.00352 0.10124 0.01727 -0.01270 56 1PZ 0.00034 0.00161 -0.04832 0.01745 0.00469 57 21 O 1S 0.00002 -0.08723 0.00000 0.00000 0.05302 58 1PX 0.00000 -0.01266 0.00011 0.00002 0.02929 59 1PY -0.00514 -0.00001 -0.26014 -0.05288 0.00004 60 1PZ -0.00001 0.00401 -0.00020 -0.00004 0.02383 61 22 H 1S -0.08792 0.16319 -0.00463 -0.19026 -0.08656 62 23 H 1S 0.08789 0.16321 0.00463 0.19026 -0.08656 11 12 13 14 15 O O O O O Eigenvalues -- -0.83951 -0.82785 -0.68723 -0.66503 -0.65284 1 1 C 1S -0.02494 0.04745 -0.01757 -0.00842 -0.03221 2 1PX 0.05857 -0.01577 0.04448 -0.08468 0.04393 3 1PY -0.01016 -0.01776 -0.08999 0.19762 0.26352 4 1PZ 0.02290 0.00521 -0.03844 0.05608 -0.00545 5 2 C 1S -0.07676 0.01855 0.00303 -0.02558 -0.02667 6 1PX 0.00670 -0.01675 -0.02123 0.07868 0.16847 7 1PY 0.04261 -0.01542 -0.04021 0.08957 0.17453 8 1PZ -0.01234 0.02703 -0.10533 0.19174 0.16220 9 3 C 1S 0.07679 0.01855 0.00304 -0.02561 -0.02666 10 1PX -0.00676 -0.01676 -0.02126 0.07877 0.16862 11 1PY 0.04254 0.01536 0.04037 -0.08983 -0.17465 12 1PZ 0.01239 0.02706 -0.10526 0.19160 0.16190 13 4 C 1S 0.02488 0.04745 -0.01757 -0.00839 -0.03223 14 1PX -0.05856 -0.01578 0.04439 -0.08450 0.04415 15 1PY -0.01019 0.01774 0.09008 -0.19777 -0.26348 16 1PZ -0.02292 0.00524 -0.03829 0.05577 -0.00590 17 5 C 1S -0.02955 -0.03501 0.01320 0.00821 -0.03116 18 1PX -0.00733 0.00421 0.06866 -0.20451 0.03834 19 1PY -0.01456 0.03068 0.02526 -0.09673 -0.10295 20 1PZ 0.00033 -0.02585 0.05956 -0.05974 -0.18917 21 6 C 1S 0.02957 -0.03502 0.01319 0.00823 -0.03117 22 1PX 0.00735 0.00423 0.06869 -0.20458 0.03825 23 1PY -0.01453 -0.03063 -0.02530 0.09667 0.10329 24 1PZ -0.00032 -0.02590 0.05951 -0.05957 -0.18902 25 7 H 1S -0.03899 0.00438 0.07046 -0.15560 -0.20101 26 8 H 1S 0.01186 -0.02077 0.01424 0.03105 -0.14935 27 9 H 1S -0.00437 0.02819 0.05939 -0.14341 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0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.80796 47 1PY 0.00000 0.84040 48 1PZ 0.00000 0.00000 0.79303 49 19 O 1S 0.00000 0.00000 0.00000 1.91023 50 1PX 0.00000 0.00000 0.00000 0.00000 1.55992 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.24969 52 1PZ 0.00000 1.52475 53 20 O 1S 0.00000 0.00000 1.91023 54 1PX 0.00000 0.00000 0.00000 1.55955 55 1PY 0.00000 0.00000 0.00000 0.00000 1.24947 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.52534 57 21 O 1S 0.00000 1.88429 58 1PX 0.00000 0.00000 1.55573 59 1PY 0.00000 0.00000 0.00000 1.19092 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.63130 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90029 62 23 H 1S 0.00000 0.90029 Gross orbital populations: 1 1 1 C 1S 1.23772 2 1PX 0.95713 3 1PY 1.00001 4 1PZ 0.95192 5 2 C 1S 1.21891 6 1PX 0.98323 7 1PY 0.93893 8 1PZ 1.00832 9 3 C 1S 1.21891 10 1PX 0.98327 11 1PY 0.93895 12 1PZ 1.00826 13 4 C 1S 1.23772 14 1PX 0.95714 15 1PY 1.00002 16 1PZ 0.95190 17 5 C 1S 1.21103 18 1PX 1.02607 19 1PY 0.94423 20 1PZ 0.96377 21 6 C 1S 1.21103 22 1PX 1.02610 23 1PY 0.94430 24 1PZ 0.96368 25 7 H 1S 0.86617 26 8 H 1S 0.89817 27 9 H 1S 0.86465 28 10 H 1S 0.89817 29 11 H 1S 0.86465 30 12 H 1S 0.86617 31 13 C 1S 1.24528 32 1PX 0.97009 33 1PY 0.95769 34 1PZ 0.98926 35 14 H 1S 0.81236 36 15 C 1S 1.24528 37 1PX 0.97014 38 1PY 0.95774 39 1PZ 0.98915 40 16 H 1S 0.81236 41 17 C 1S 1.23768 42 1PX 0.80800 43 1PY 0.84044 44 1PZ 0.79294 45 18 C 1S 1.23768 46 1PX 0.80796 47 1PY 0.84040 48 1PZ 0.79303 49 19 O 1S 1.91023 50 1PX 1.55992 51 1PY 1.24969 52 1PZ 1.52475 53 20 O 1S 1.91023 54 1PX 1.55955 55 1PY 1.24947 56 1PZ 1.52534 57 21 O 1S 1.88429 58 1PX 1.55573 59 1PY 1.19092 60 1PZ 1.63130 61 22 H 1S 0.90029 62 23 H 1S 0.90029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.146777 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149395 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149393 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.146778 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.145106 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.145110 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866170 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.898168 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864649 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898167 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.864647 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866171 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.162315 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.812358 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.162319 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.812357 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.679061 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.679063 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.244591 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.244594 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.262236 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900290 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900285 Mulliken charges: 1 1 C -0.146777 2 C -0.149395 3 C -0.149393 4 C -0.146778 5 C -0.145106 6 C -0.145110 7 H 0.133830 8 H 0.101832 9 H 0.135351 10 H 0.101833 11 H 0.135353 12 H 0.133829 13 C -0.162315 14 H 0.187642 15 C -0.162319 16 H 0.187643 17 C 0.320939 18 C 0.320937 19 O -0.244591 20 O -0.244594 21 O -0.262236 22 H 0.099710 23 H 0.099715 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011424 2 C -0.015565 3 C -0.015564 4 C -0.011427 5 C 0.056436 6 C 0.056437 13 C 0.025327 15 C 0.025323 17 C 0.320939 18 C 0.320937 19 O -0.244591 20 O -0.244594 21 O -0.262236 APT charges: 1 1 C -0.146777 2 C -0.149395 3 C -0.149393 4 C -0.146778 5 C -0.145106 6 C -0.145110 7 H 0.133830 8 H 0.101832 9 H 0.135351 10 H 0.101833 11 H 0.135353 12 H 0.133829 13 C -0.162315 14 H 0.187642 15 C -0.162319 16 H 0.187643 17 C 0.320939 18 C 0.320937 19 O -0.244591 20 O -0.244594 21 O -0.262236 22 H 0.099710 23 H 0.099715 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011424 2 C -0.015565 3 C -0.015564 4 C -0.011427 5 C 0.056436 6 C 0.056437 13 C 0.025327 15 C 0.025323 17 C 0.320939 18 C 0.320937 19 O -0.244591 20 O -0.244594 21 O -0.262236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9751 Y= 0.0001 Z= -2.2835 Tot= 4.5843 N-N= 4.675969629256D+02 E-N=-8.371970950311D+02 KE=-4.710611698355D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.561062 -1.360400 2 O -1.455187 -1.217188 3 O -1.447437 -1.335564 4 O -1.382271 -1.149660 5 O -1.258497 -1.115921 6 O -1.182815 -1.105497 7 O -1.178979 -1.111273 8 O -0.979505 -0.879289 9 O -0.896374 -0.847866 10 O -0.854034 -0.811154 11 O -0.839513 -0.752754 12 O -0.827853 -0.750845 13 O -0.687226 -0.628231 14 O -0.665034 -0.626171 15 O -0.652839 -0.620464 16 O -0.644506 -0.586678 17 O -0.631484 -0.647804 18 O -0.601727 -0.523432 19 O -0.581473 -0.569056 20 O -0.571676 -0.502876 21 O -0.560540 -0.520614 22 O -0.558655 -0.510908 23 O -0.556204 -0.511128 24 O -0.531839 -0.521552 25 O -0.511117 -0.508382 26 O -0.472380 -0.445917 27 O -0.465549 -0.501748 28 O -0.458971 -0.442042 29 O -0.451432 -0.445994 30 O -0.442616 -0.395636 31 O -0.437853 -0.440886 32 O -0.434350 -0.393156 33 O -0.394334 -0.394593 34 O -0.338647 -0.378378 35 V -0.046635 -0.298539 36 V -0.009344 -0.296770 37 V 0.042790 -0.243379 38 V 0.043449 -0.227519 39 V 0.056199 -0.243070 40 V 0.058373 -0.248330 41 V 0.077319 -0.267868 42 V 0.093124 -0.201665 43 V 0.121406 -0.259465 44 V 0.123358 -0.257271 45 V 0.129735 -0.289286 46 V 0.133974 -0.198701 47 V 0.135752 -0.300590 48 V 0.138717 -0.269896 49 V 0.142452 -0.289379 50 V 0.143625 -0.215535 51 V 0.146679 -0.232868 52 V 0.155740 -0.278371 53 V 0.161750 -0.288634 54 V 0.163754 -0.254327 55 V 0.168663 -0.227681 56 V 0.172881 -0.208217 57 V 0.186270 -0.111312 58 V 0.189722 -0.191183 59 V 0.190801 -0.167726 60 V 0.202252 -0.174093 61 V 0.216861 -0.078596 62 V 0.219778 -0.087904 Total kinetic energy from orbitals=-4.710611698355D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 58.142 -0.041 115.922 23.231 0.057 53.029 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010166457 -0.002218241 0.006509243 2 6 0.000144771 -0.000511256 0.000012721 3 6 0.000143981 0.000511861 0.000013501 4 6 -0.010166791 0.002199030 0.006511721 5 6 -0.001911709 0.000048883 0.001763633 6 6 -0.001911544 -0.000053342 0.001764468 7 1 0.000319559 0.000071747 -0.000262917 8 1 0.000528821 0.000028619 0.000632296 9 1 -0.001370755 0.000281872 0.000916301 10 1 0.000528743 -0.000029186 0.000632011 11 1 -0.001370738 -0.000284547 0.000915940 12 1 0.000319435 -0.000070989 -0.000262953 13 6 0.008750464 0.000431800 -0.008501245 14 1 0.000112917 -0.000030136 0.000016255 15 6 0.008751420 -0.000411952 -0.008502778 16 1 0.000113087 0.000030107 0.000016059 17 6 0.003827779 0.000167437 -0.002659705 18 6 0.003827704 -0.000160069 -0.002659617 19 8 -0.000313773 0.000372284 0.000777230 20 8 -0.000312277 -0.000373084 0.000774361 21 8 0.000154709 -0.000001820 0.002757768 22 1 0.000000299 -0.000066349 -0.000582201 23 1 0.000000354 0.000067330 -0.000582093 ------------------------------------------------------------------- Cartesian Forces: Max 0.010166791 RMS 0.003126026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 34 Maximum DWI gradient std dev = 0.004510455 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 2.12196 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578173 -1.393350 0.218851 2 6 0 -2.358497 -0.721488 -0.656084 3 6 0 -2.359106 0.720551 -0.654891 4 6 0 -1.579336 1.391627 0.221140 5 6 0 -1.048055 0.759495 1.454064 6 6 0 -1.047474 -0.762799 1.452834 7 1 0 -2.903774 -1.236098 -1.460967 8 1 0 -1.703686 -1.122700 2.296673 9 1 0 -1.404615 2.475224 0.127112 10 1 0 -1.704464 1.117531 2.298541 11 1 0 -1.402528 -2.476641 0.123039 12 1 0 -2.904832 1.236031 -1.458912 13 6 0 0.349949 -0.677901 -1.207008 14 1 0 -0.186516 -1.377484 -1.848726 15 6 0 0.349380 0.680139 -1.205947 16 1 0 -0.187695 1.380276 -1.846549 17 6 0 1.393023 -1.137355 -0.242478 18 6 0 1.392118 1.138955 -0.240752 19 8 0 1.816099 2.223011 0.118470 20 8 0 1.817815 -2.221619 0.115159 21 8 0 2.015461 0.000628 0.311361 22 1 0 -0.016352 1.142809 1.682634 23 1 0 -0.015500 -1.145693 1.680878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351227 0.000000 3 C 2.416993 1.442039 0.000000 4 C 2.784978 2.416996 1.351227 0.000000 5 C 2.538014 2.891936 2.483558 1.483897 0.000000 6 C 1.483897 2.483551 2.891922 2.538011 1.522295 7 H 2.145631 1.099994 2.185154 3.389478 3.990424 8 H 2.099130 3.050987 3.541028 3.262689 2.163909 9 H 3.873551 3.426697 2.145101 1.101613 2.198104 10 H 3.262757 3.541124 3.051050 2.099137 1.127920 11 H 1.101613 2.145104 3.426697 3.873549 3.517080 12 H 3.389477 2.185153 1.099994 2.145629 3.487139 13 C 2.502519 2.764254 3.098303 3.169337 3.331940 14 H 2.492355 2.563245 3.247636 3.727234 4.027077 15 C 3.169364 3.098307 2.764271 2.502547 3.005791 16 H 3.727239 3.247614 2.563262 2.492415 3.466934 17 C 3.017676 3.797093 4.207181 3.930091 3.526351 18 C 3.930195 4.207239 3.797137 3.017735 2.995135 19 O 4.960769 5.166939 4.504199 3.497245 3.482681 20 O 3.497073 4.504086 5.166818 4.960586 4.346598 21 O 3.855638 4.537500 4.537485 3.855592 3.356603 22 H 3.318741 3.798795 3.336288 2.154250 1.124092 23 H 2.154253 3.336312 3.798838 3.318797 2.178843 6 7 8 9 10 6 C 0.000000 7 H 3.487133 0.000000 8 H 1.127921 3.946255 0.000000 9 H 3.517085 4.306202 4.212066 0.000000 10 H 2.163908 4.594759 2.240232 2.578438 0.000000 11 H 2.198106 2.510331 2.578475 4.951867 4.212131 12 H 3.990409 2.472129 4.594647 2.510323 3.946312 13 C 3.005788 3.311011 4.085467 3.847151 4.442191 14 H 3.466899 2.748425 4.421657 4.497895 5.072385 15 C 3.332025 3.784179 4.442258 2.841809 4.085465 16 H 4.027149 3.790933 5.072416 2.564204 4.421695 17 C 2.995063 4.467318 4.004635 4.584115 4.597359 18 C 3.526544 5.058111 4.597565 3.121323 4.004657 19 O 4.346912 6.061127 5.322334 3.230586 4.285925 20 O 3.482444 5.074331 4.285743 5.696011 5.321985 21 O 3.356688 5.373036 4.362956 4.225458 4.362820 22 H 2.178844 4.886576 2.890790 2.474319 1.797137 23 H 1.124092 4.268664 1.797137 4.177903 2.890725 11 12 13 14 15 11 H 0.000000 12 H 4.306207 0.000000 13 C 2.841772 3.784203 0.000000 14 H 2.564115 3.790997 1.090419 0.000000 15 C 3.847160 3.311028 1.358040 2.221298 0.000000 16 H 4.497878 2.748437 2.221299 2.757762 1.090419 17 C 3.121281 5.058086 1.493124 2.265533 2.306675 18 C 4.584204 4.467339 2.306671 3.377889 1.493123 19 O 5.696166 5.074392 3.510239 4.565512 2.507150 20 O 3.230435 6.061059 2.507154 2.930316 3.510245 21 O 4.225515 5.373023 2.353673 3.378442 2.353674 22 H 4.177826 4.268643 3.434995 4.341812 2.948173 23 H 2.474294 4.886628 2.948266 3.541339 3.435194 16 17 18 19 20 16 H 0.000000 17 C 3.377896 0.000000 18 C 2.265531 2.276311 0.000000 19 O 2.930306 3.406074 1.218186 0.000000 20 O 4.565525 1.218187 3.406075 4.444632 0.000000 21 O 3.378447 1.410380 1.410381 2.239630 2.239629 22 H 3.541311 3.300233 2.383949 2.640327 4.140111 23 H 4.341995 2.383968 3.300556 4.140537 2.640102 21 22 23 21 O 0.000000 22 H 2.704299 0.000000 23 H 2.704521 2.288503 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1881627 0.8498005 0.6611856 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1108062063 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000171 0.000000 0.000237 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. 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) = -0.706339231559E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9985 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 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= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.77D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.66D-05 Max=1.00D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.24D-06 Max=4.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.00D-07 Max=8.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.42D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.23D-08 Max=2.95D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.04D-09 Max=3.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.56092 -1.45574 -1.44612 -1.38302 -1.26001 Alpha occ. eigenvalues -- -1.18237 -1.17843 -0.97999 -0.89645 -0.85319 Alpha occ. eigenvalues -- -0.83999 -0.82873 -0.68758 -0.66489 -0.65264 Alpha occ. eigenvalues -- -0.64488 -0.63063 -0.60242 -0.58133 -0.57151 Alpha occ. eigenvalues -- -0.56089 -0.55903 -0.55698 -0.53171 -0.51037 Alpha occ. eigenvalues -- -0.47215 -0.46571 -0.45845 -0.45084 -0.44309 Alpha occ. eigenvalues -- -0.43755 -0.43490 -0.39673 -0.33861 Alpha virt. eigenvalues -- -0.04708 -0.00846 0.04301 0.04324 0.05541 Alpha virt. eigenvalues -- 0.05848 0.07640 0.09248 0.12196 0.12360 Alpha virt. eigenvalues -- 0.13016 0.13345 0.13628 0.13829 0.14297 Alpha virt. eigenvalues -- 0.14386 0.14626 0.15620 0.16215 0.16417 Alpha virt. eigenvalues -- 0.16930 0.17352 0.18571 0.19062 0.19148 Alpha virt. eigenvalues -- 0.20295 0.21631 0.21916 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.56092 -1.45574 -1.44612 -1.38302 -1.26001 1 1 C 1S 0.10246 -0.02030 0.35409 0.05052 0.06915 2 1PX 0.00913 -0.00615 -0.02299 -0.00581 -0.01991 3 1PY 0.02874 0.00031 0.10079 0.01152 0.02002 4 1PZ -0.00309 0.00052 -0.00251 0.00426 0.03438 5 2 C 1S 0.08969 -0.00749 0.36166 0.04894 0.05247 6 1PX 0.02511 -0.00361 0.06675 0.00543 -0.00635 7 1PY 0.01119 0.00439 0.04734 0.00562 0.00627 8 1PZ 0.01718 -0.00188 0.07256 0.01214 0.02826 9 3 C 1S 0.08969 0.00738 0.36166 0.04894 0.05248 10 1PX 0.02512 0.00359 0.06679 0.00543 -0.00635 11 1PY -0.01120 0.00440 -0.04740 -0.00563 -0.00631 12 1PZ 0.01716 0.00186 0.07248 0.01213 0.02825 13 4 C 1S 0.10246 0.02019 0.35410 0.05051 0.06916 14 1PX 0.00916 0.00615 -0.02291 -0.00581 -0.01990 15 1PY -0.02873 0.00035 -0.10081 -0.01153 -0.02009 16 1PZ -0.00313 -0.00052 -0.00267 0.00424 0.03434 17 5 C 1S 0.10113 0.01401 0.32366 0.05157 0.13161 18 1PX 0.00284 0.00377 -0.03772 -0.00700 -0.01631 19 1PY -0.01308 0.00731 -0.04481 -0.00532 -0.02173 20 1PZ -0.02581 -0.00444 -0.07205 -0.00766 -0.00207 21 6 C 1S 0.10113 -0.01411 0.32366 0.05158 0.13160 22 1PX 0.00283 -0.00376 -0.03776 -0.00700 -0.01633 23 1PY 0.01312 0.00729 0.04490 0.00532 0.02172 24 1PZ -0.02579 0.00448 -0.07198 -0.00765 -0.00204 25 7 H 1S 0.02287 -0.00250 0.09494 0.01286 0.01077 26 8 H 1S 0.02781 -0.00391 0.10143 0.01772 0.04950 27 9 H 1S 0.03073 0.01044 0.09375 0.01533 0.01340 28 10 H 1S 0.02781 0.00388 0.10143 0.01772 0.04950 29 11 H 1S 0.03073 -0.01048 0.09375 0.01533 0.01340 30 12 H 1S 0.02287 0.00248 0.09494 0.01286 0.01077 31 13 C 1S 0.27431 -0.06376 0.06420 -0.11789 -0.49430 32 1PX 0.06008 -0.02859 -0.04787 -0.02090 -0.02310 33 1PY 0.05738 0.04485 0.01711 -0.06539 -0.12853 34 1PZ 0.06578 -0.02669 0.00118 -0.01202 -0.00464 35 14 H 1S 0.06780 -0.02482 0.03712 -0.01856 -0.14796 36 15 C 1S 0.27431 0.06375 0.06422 -0.11789 -0.49430 37 1PX 0.06013 0.02857 -0.04785 -0.02095 -0.02321 38 1PY -0.05744 0.04484 -0.01714 0.06539 0.12852 39 1PZ 0.06569 0.02676 0.00116 -0.01192 -0.00443 40 16 H 1S 0.06780 0.02481 0.03713 -0.01856 -0.14796 41 17 C 1S 0.39027 -0.33330 -0.10901 0.06174 -0.06796 42 1PX 0.02691 -0.06968 -0.06027 0.04214 0.15353 43 1PY 0.07145 0.17821 0.01401 -0.29497 0.02130 44 1PZ 0.02698 -0.05926 -0.03325 0.03831 0.14800 45 18 C 1S 0.39027 0.33334 -0.10891 0.06174 -0.06796 46 1PX 0.02697 0.06957 -0.06024 0.04192 0.15355 47 1PY -0.07147 0.17817 -0.01395 0.29495 -0.02140 48 1PZ 0.02687 0.05953 -0.03325 0.03875 0.14797 49 19 O 1S 0.23767 0.54691 -0.15178 0.51346 0.04378 50 1PX -0.03393 -0.06440 0.00913 -0.05466 0.02553 51 1PY -0.10189 -0.16093 0.04949 -0.10387 -0.01878 52 1PZ -0.02726 -0.05406 0.01320 -0.04506 0.02659 53 20 O 1S 0.23767 -0.54686 -0.15195 0.51346 0.04377 54 1PX -0.03401 0.06452 0.00919 -0.05473 0.02552 55 1PY 0.10191 -0.16095 -0.04956 0.10390 0.01875 56 1PZ -0.02711 0.05382 0.01315 -0.04491 0.02661 57 21 O 1S 0.51533 0.00003 -0.20108 -0.43006 0.50949 58 1PX -0.11875 -0.00005 0.02236 0.07986 0.00095 59 1PY 0.00003 0.12041 0.00001 -0.00002 0.00000 60 1PZ -0.10316 0.00009 0.02866 0.07195 0.00694 61 22 H 1S 0.04818 0.01702 0.09031 0.01690 0.03876 62 23 H 1S 0.04818 -0.01705 0.09030 0.01690 0.03876 6 7 8 9 10 O O O O O Eigenvalues -- -1.18237 -1.17843 -0.97999 -0.89645 -0.85319 1 1 C 1S 0.48799 -0.03793 -0.06816 -0.01942 0.38992 2 1PX -0.02437 0.11285 0.03717 0.15771 0.02503 3 1PY 0.01730 -0.01758 -0.00511 -0.00855 -0.11828 4 1PZ -0.00981 0.17595 -0.00729 0.26593 -0.00480 5 2 C 1S 0.26910 -0.41396 -0.05469 -0.29972 -0.22508 6 1PX 0.07239 -0.00036 -0.00134 -0.02009 0.14661 7 1PY -0.15505 -0.08013 0.03126 0.16673 -0.23579 8 1PZ 0.07696 0.02061 -0.01947 0.00752 0.15911 9 3 C 1S -0.26902 -0.41401 0.05469 0.29972 -0.22507 10 1PX -0.07226 -0.00044 0.00132 0.01995 0.14642 11 1PY -0.15500 0.08006 0.03123 0.16676 0.23566 12 1PZ -0.07722 0.02073 0.01952 -0.00724 0.15950 13 4 C 1S -0.48798 -0.03802 0.06816 0.01942 0.38993 14 1PX 0.02433 0.11284 -0.03716 -0.15771 0.02492 15 1PY 0.01731 0.01739 -0.00515 -0.00825 0.11830 16 1PZ 0.00981 0.17597 0.00728 -0.26593 -0.00461 17 5 C 1S -0.24119 0.43067 0.02837 -0.38160 -0.16398 18 1PX 0.03624 0.02365 -0.01989 -0.00950 -0.06348 19 1PY -0.12249 -0.08367 0.01460 -0.18141 0.16735 20 1PZ 0.08051 0.03536 -0.00589 -0.00897 -0.16977 21 6 C 1S 0.24111 0.43071 -0.02838 0.38161 -0.16397 22 1PX -0.03614 0.02358 0.01988 0.00964 -0.06334 23 1PY -0.12241 0.08361 0.01461 -0.18142 -0.16713 24 1PZ -0.08072 0.03548 0.00591 0.00868 -0.17004 25 7 H 1S 0.09502 -0.15030 -0.02091 -0.16096 -0.13879 26 8 H 1S 0.09033 0.15603 -0.01678 0.18045 -0.08629 27 9 H 1S -0.17976 -0.00529 0.01775 0.00148 0.22843 28 10 H 1S -0.09036 0.15602 0.01677 -0.18045 -0.08629 29 11 H 1S 0.17976 -0.00525 -0.01775 -0.00148 0.22843 30 12 H 1S -0.09499 -0.15032 0.02090 0.16096 -0.13879 31 13 C 1S 0.06890 0.03576 0.32631 -0.05839 0.00167 32 1PX -0.01528 0.02282 0.07873 0.01228 -0.04188 33 1PY -0.04082 0.01075 -0.18248 0.03571 -0.02258 34 1PZ 0.01491 0.01772 0.06261 0.01334 -0.00229 35 14 H 1S 0.04890 -0.00728 0.15045 -0.05319 0.02482 36 15 C 1S -0.06891 0.03575 -0.32631 0.05839 0.00163 37 1PX 0.01531 0.02283 -0.07858 -0.01230 -0.04190 38 1PY -0.04078 -0.01077 -0.18245 0.03572 0.02252 39 1PZ -0.01498 0.01770 -0.06289 -0.01329 -0.00225 40 16 H 1S -0.04890 -0.00729 -0.15045 0.05319 0.02479 41 17 C 1S 0.02628 0.01415 0.37905 0.01374 -0.03100 42 1PX -0.03587 -0.03570 -0.08932 0.01459 0.00184 43 1PY 0.01640 0.00348 0.11481 0.01612 -0.01231 44 1PZ -0.01380 -0.01062 -0.08472 0.04034 0.00903 45 18 C 1S -0.02628 0.01415 -0.37905 -0.01373 -0.03097 46 1PX 0.03587 -0.03569 0.08924 -0.01460 0.00187 47 1PY 0.01640 -0.00349 0.11475 0.01617 0.01228 48 1PZ 0.01383 -0.01062 0.08489 -0.04032 0.00909 49 19 O 1S 0.05731 -0.02662 0.30523 0.02181 0.01243 50 1PX 0.00824 -0.00846 0.05342 0.00147 0.00074 51 1PY -0.00425 0.00340 0.10129 0.01728 0.01143 52 1PZ -0.00043 0.00167 0.04898 -0.01740 0.00366 53 20 O 1S -0.05731 -0.02664 -0.30523 -0.02181 0.01246 54 1PX -0.00824 -0.00846 -0.05349 -0.00149 0.00074 55 1PY -0.00426 -0.00341 0.10132 0.01725 -0.01146 56 1PZ 0.00042 0.00166 -0.04883 0.01743 0.00363 57 21 O 1S 0.00002 -0.08506 0.00000 0.00000 0.04823 58 1PX 0.00000 -0.01255 0.00011 0.00002 0.02688 59 1PY -0.00514 -0.00001 -0.26002 -0.05291 0.00004 60 1PZ -0.00001 0.00407 -0.00020 -0.00004 0.02102 61 22 H 1S -0.08799 0.16335 -0.00537 -0.18995 -0.08654 62 23 H 1S 0.08796 0.16337 0.00537 0.18996 -0.08653 11 12 13 14 15 O O O O O Eigenvalues -- -0.83999 -0.82873 -0.68758 -0.66489 -0.65264 1 1 C 1S -0.02450 0.04306 -0.01688 -0.00819 -0.03143 2 1PX 0.05605 -0.01556 0.04282 -0.08171 0.04133 3 1PY -0.00958 -0.01562 -0.08454 0.19536 0.26791 4 1PZ 0.02402 0.00420 -0.03628 0.05591 -0.00474 5 2 C 1S -0.07428 0.01945 0.00199 -0.02467 -0.02715 6 1PX 0.00663 -0.01737 -0.01737 0.07438 0.16963 7 1PY 0.04124 -0.01317 -0.03809 0.08958 0.17459 8 1PZ -0.01210 0.02550 -0.10011 0.18864 0.17022 9 3 C 1S 0.07432 0.01945 0.00200 -0.02469 -0.02714 10 1PX -0.00669 -0.01738 -0.01741 0.07446 0.16977 11 1PY 0.04117 0.01311 0.03825 -0.08984 -0.17472 12 1PZ 0.01214 0.02552 -0.10005 0.18850 0.16992 13 4 C 1S 0.02443 0.04306 -0.01688 -0.00816 -0.03145 14 1PX -0.05604 -0.01557 0.04274 -0.08154 0.04156 15 1PY -0.00961 0.01560 0.08463 -0.19550 -0.26787 16 1PZ -0.02403 0.00423 -0.03614 0.05560 -0.00519 17 5 C 1S -0.03093 -0.03304 0.01188 0.00909 -0.03123 18 1PX -0.00676 0.00459 0.06643 -0.20314 0.03139 19 1PY -0.01519 0.02817 0.02416 -0.09604 -0.10415 20 1PZ 0.00014 -0.02365 0.05448 -0.05750 -0.19153 21 6 C 1S 0.03096 -0.03304 0.01188 0.00911 -0.03125 22 1PX 0.00678 0.00461 0.06645 -0.20321 0.03130 23 1PY -0.01515 -0.02813 -0.02420 0.09597 0.10449 24 1PZ -0.00013 -0.02370 0.05444 -0.05733 -0.19137 25 7 H 1S -0.03754 0.00481 0.06589 -0.15250 -0.20530 26 8 H 1S 0.01284 -0.01972 0.01250 0.03056 -0.14889 27 9 H 1S -0.00348 0.02528 0.05542 -0.14112 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0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.80675 47 1PY 0.00000 0.84055 48 1PZ 0.00000 0.00000 0.79441 49 19 O 1S 0.00000 0.00000 0.00000 1.91021 50 1PX 0.00000 0.00000 0.00000 0.00000 1.55710 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.24877 52 1PZ 0.00000 1.52747 53 20 O 1S 0.00000 0.00000 1.91021 54 1PX 0.00000 0.00000 0.00000 1.55673 55 1PY 0.00000 0.00000 0.00000 0.00000 1.24854 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.52808 57 21 O 1S 0.00000 1.88437 58 1PX 0.00000 0.00000 1.56116 59 1PY 0.00000 0.00000 0.00000 1.19097 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.62538 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90080 62 23 H 1S 0.00000 0.90080 Gross orbital populations: 1 1 1 C 1S 1.23717 2 1PX 0.95974 3 1PY 0.99967 4 1PZ 0.95213 5 2 C 1S 1.21866 6 1PX 0.98542 7 1PY 0.93871 8 1PZ 1.00688 9 3 C 1S 1.21866 10 1PX 0.98546 11 1PY 0.93873 12 1PZ 1.00681 13 4 C 1S 1.23717 14 1PX 0.95975 15 1PY 0.99969 16 1PZ 0.95211 17 5 C 1S 1.21087 18 1PX 1.02493 19 1PY 0.94402 20 1PZ 0.96509 21 6 C 1S 1.21087 22 1PX 1.02496 23 1PY 0.94409 24 1PZ 0.96500 25 7 H 1S 0.86664 26 8 H 1S 0.89831 27 9 H 1S 0.86508 28 10 H 1S 0.89831 29 11 H 1S 0.86508 30 12 H 1S 0.86664 31 13 C 1S 1.24553 32 1PX 0.96970 33 1PY 0.95794 34 1PZ 0.98713 35 14 H 1S 0.81157 36 15 C 1S 1.24553 37 1PX 0.96975 38 1PY 0.95800 39 1PZ 0.98702 40 16 H 1S 0.81157 41 17 C 1S 1.23783 42 1PX 0.80679 43 1PY 0.84059 44 1PZ 0.79432 45 18 C 1S 1.23783 46 1PX 0.80675 47 1PY 0.84055 48 1PZ 0.79441 49 19 O 1S 1.91021 50 1PX 1.55710 51 1PY 1.24877 52 1PZ 1.52747 53 20 O 1S 1.91021 54 1PX 1.55673 55 1PY 1.24854 56 1PZ 1.52808 57 21 O 1S 1.88437 58 1PX 1.56116 59 1PY 1.19097 60 1PZ 1.62538 61 22 H 1S 0.90080 62 23 H 1S 0.90080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148714 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149670 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149669 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148715 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144908 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144912 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866640 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.898306 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865079 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898305 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865078 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866640 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.160291 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.811565 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.160295 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811565 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.679531 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.679533 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.243557 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.243560 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.261871 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900800 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900795 Mulliken charges: 1 1 C -0.148714 2 C -0.149670 3 C -0.149669 4 C -0.148715 5 C -0.144908 6 C -0.144912 7 H 0.133360 8 H 0.101694 9 H 0.134921 10 H 0.101695 11 H 0.134922 12 H 0.133360 13 C -0.160291 14 H 0.188435 15 C -0.160295 16 H 0.188435 17 C 0.320469 18 C 0.320467 19 O -0.243557 20 O -0.243560 21 O -0.261871 22 H 0.099200 23 H 0.099205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013792 2 C -0.016310 3 C -0.016309 4 C -0.013794 5 C 0.055987 6 C 0.055987 13 C 0.028143 15 C 0.028140 17 C 0.320469 18 C 0.320467 19 O -0.243557 20 O -0.243560 21 O -0.261871 APT charges: 1 1 C -0.148714 2 C -0.149670 3 C -0.149669 4 C -0.148715 5 C -0.144908 6 C -0.144912 7 H 0.133360 8 H 0.101694 9 H 0.134921 10 H 0.101695 11 H 0.134922 12 H 0.133360 13 C -0.160291 14 H 0.188435 15 C -0.160295 16 H 0.188435 17 C 0.320469 18 C 0.320467 19 O -0.243557 20 O -0.243560 21 O -0.261871 22 H 0.099200 23 H 0.099205 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013792 2 C -0.016310 3 C -0.016309 4 C -0.013794 5 C 0.055987 6 C 0.055987 13 C 0.028143 15 C 0.028140 17 C 0.320469 18 C 0.320467 19 O -0.243557 20 O -0.243560 21 O -0.261871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8877 Y= 0.0001 Z= -2.3202 Tot= 4.5274 N-N= 4.671108062063D+02 E-N=-8.362308634337D+02 KE=-4.709638970977D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.560916 -1.358491 2 O -1.455737 -1.217038 3 O -1.446123 -1.335874 4 O -1.383025 -1.149766 5 O -1.260005 -1.115919 6 O -1.182369 -1.105231 7 O -1.178431 -1.111284 8 O -0.979989 -0.879132 9 O -0.896448 -0.848039 10 O -0.853190 -0.810744 11 O -0.839987 -0.752623 12 O -0.828732 -0.750790 13 O -0.687578 -0.627447 14 O -0.664894 -0.625214 15 O -0.652644 -0.621113 16 O -0.644877 -0.585570 17 O -0.630627 -0.648337 18 O -0.602424 -0.523216 19 O -0.581332 -0.569999 20 O -0.571505 -0.502354 21 O -0.560887 -0.519749 22 O -0.559033 -0.510850 23 O -0.556980 -0.511567 24 O -0.531710 -0.521919 25 O -0.510366 -0.508063 26 O -0.472147 -0.442003 27 O -0.465710 -0.502082 28 O -0.458445 -0.444479 29 O -0.450839 -0.445772 30 O -0.443090 -0.395287 31 O -0.437549 -0.440982 32 O -0.434896 -0.393058 33 O -0.396727 -0.396081 34 O -0.338606 -0.378121 35 V -0.047082 -0.298633 36 V -0.008464 -0.296644 37 V 0.043015 -0.227050 38 V 0.043244 -0.241298 39 V 0.055406 -0.243380 40 V 0.058485 -0.249144 41 V 0.076396 -0.268582 42 V 0.092482 -0.201392 43 V 0.121960 -0.258884 44 V 0.123599 -0.257005 45 V 0.130156 -0.289832 46 V 0.133454 -0.198028 47 V 0.136278 -0.301114 48 V 0.138290 -0.269968 49 V 0.142971 -0.289329 50 V 0.143855 -0.216152 51 V 0.146262 -0.231695 52 V 0.156197 -0.278620 53 V 0.162153 -0.288547 54 V 0.164169 -0.254481 55 V 0.169298 -0.227145 56 V 0.173516 -0.208200 57 V 0.185710 -0.111090 58 V 0.190617 -0.190058 59 V 0.191483 -0.167731 60 V 0.202945 -0.173320 61 V 0.216310 -0.078499 62 V 0.219165 -0.087853 Total kinetic energy from orbitals=-4.709638970977D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 56.246 -0.042 115.661 23.710 0.057 53.451 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009131457 -0.001748806 0.005859696 2 6 0.000078794 -0.000364530 -0.000034430 3 6 0.000078300 0.000365078 -0.000034003 4 6 -0.009131703 0.001731614 0.005861633 5 6 -0.002013113 0.000036954 0.001803927 6 6 -0.002013028 -0.000041507 0.001804634 7 1 0.000250317 0.000049325 -0.000204000 8 1 0.000462500 0.000012540 0.000566749 9 1 -0.001312534 0.000227495 0.000870579 10 1 0.000462445 -0.000013052 0.000566535 11 1 -0.001312528 -0.000230032 0.000870290 12 1 0.000250238 -0.000048741 -0.000204042 13 6 0.007911457 0.000311999 -0.007533726 14 1 0.000184104 -0.000014741 -0.000071437 15 6 0.007912367 -0.000294368 -0.007535099 16 1 0.000184273 0.000014914 -0.000071649 17 6 0.003670090 0.000124701 -0.002601373 18 6 0.003670052 -0.000117557 -0.002601375 19 8 -0.000144214 0.000289899 0.000701372 20 8 -0.000142739 -0.000290526 0.000698669 21 8 0.000153963 -0.000001501 0.002327138 22 1 -0.000033806 -0.000066432 -0.000520106 23 1 -0.000033776 0.000067274 -0.000519983 ------------------------------------------------------------------- Cartesian Forces: Max 0.009131703 RMS 0.002821885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000147 at pt 15 Maximum DWI gradient std dev = 0.004196395 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 2.38726 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592966 -1.395959 0.228318 2 6 0 -2.358412 -0.722077 -0.656159 3 6 0 -2.359021 0.721142 -0.654965 4 6 0 -1.594129 1.394209 0.230610 5 6 0 -1.051553 0.759490 1.457098 6 6 0 -1.050972 -0.762802 1.455870 7 1 0 -2.899367 -1.235350 -1.464852 8 1 0 -1.695668 -1.122862 2.308321 9 1 0 -1.430228 2.480163 0.144065 10 1 0 -1.696447 1.117681 2.310185 11 1 0 -1.428139 -2.481629 0.139985 12 1 0 -2.900426 1.235293 -1.462797 13 6 0 0.362821 -0.677265 -1.219097 14 1 0 -0.182926 -1.378332 -1.851187 15 6 0 0.362254 0.679531 -1.218039 16 1 0 -0.184102 1.381129 -1.849013 17 6 0 1.399072 -1.137154 -0.246806 18 6 0 1.398167 1.138765 -0.245080 19 8 0 1.816049 2.223367 0.119319 20 8 0 1.817767 -2.221975 0.116005 21 8 0 2.015714 0.000626 0.314070 22 1 0 -0.016496 1.141727 1.672937 23 1 0 -0.015643 -1.144595 1.671184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349934 0.000000 3 C 2.418500 1.443219 0.000000 4 C 2.790170 2.418502 1.349934 0.000000 5 C 2.539487 2.892884 2.484301 1.483756 0.000000 6 C 1.483756 2.484295 2.892871 2.539484 1.522293 7 H 2.144598 1.100030 2.185348 3.390105 3.991440 8 H 2.100368 3.063984 3.552668 3.265401 2.163958 9 H 3.880452 3.428735 2.143656 1.101658 2.197309 10 H 3.265466 3.552760 3.064044 2.100374 1.127807 11 H 1.101658 2.143659 3.428735 3.880450 3.518730 12 H 3.390105 2.185348 1.100030 2.144596 3.488626 13 C 2.537053 2.779211 3.111625 3.197235 3.350632 14 H 2.512541 2.567392 3.251788 3.743308 4.033552 15 C 3.197263 3.111629 2.779230 2.537081 3.026813 16 H 3.743317 3.251769 2.567413 2.512605 3.474086 17 C 3.040562 3.802439 4.212258 3.949048 3.536397 18 C 3.949153 4.212315 3.802483 3.040620 3.007055 19 O 4.973207 5.167507 4.504154 3.511296 3.486506 20 O 3.511127 4.504042 5.167386 4.973023 4.349788 21 O 3.870449 4.538350 4.538334 3.870402 3.360136 22 H 3.318438 3.792495 3.329180 2.152436 1.124292 23 H 2.152439 3.329205 3.792540 3.318493 2.178183 6 7 8 9 10 6 C 0.000000 7 H 3.488622 0.000000 8 H 1.127807 3.962118 0.000000 9 H 3.518734 4.307205 4.211443 0.000000 10 H 2.163957 4.608110 2.240544 2.572802 0.000000 11 H 2.197311 2.508630 2.572839 4.961794 4.211507 12 H 3.991427 2.470644 4.608001 2.508623 3.962171 13 C 3.026810 3.318693 4.108359 3.878477 4.462987 14 H 3.474048 2.747499 4.433414 4.519378 5.083094 15 C 3.350719 3.790231 4.463057 2.882809 4.108356 16 H 4.033628 3.790278 5.083132 2.594815 4.433456 17 C 3.006985 4.468764 4.013265 4.608980 4.604858 18 C 3.536590 5.058958 4.605065 3.154456 4.013285 19 O 4.350101 6.058668 5.321760 3.256511 4.284864 20 O 3.486271 5.071872 4.284685 5.714924 5.321412 21 O 3.360222 5.371240 4.360461 4.248708 4.360325 22 H 2.178185 4.879257 2.889930 2.475378 1.796914 23 H 1.124291 4.261316 1.796914 4.179954 2.889865 11 12 13 14 15 11 H 0.000000 12 H 4.307210 0.000000 13 C 2.882772 3.790257 0.000000 14 H 2.594723 3.790342 1.090354 0.000000 15 C 3.878488 3.318713 1.356796 2.221013 0.000000 16 H 4.519363 2.747517 2.221014 2.759462 1.090354 17 C 3.154417 5.058935 1.493541 2.266037 2.306215 18 C 4.609071 4.468787 2.306212 3.378641 1.493539 19 O 5.715083 5.071934 3.509543 4.566293 2.507085 20 O 3.256363 6.058603 2.507089 2.929906 3.509548 21 O 4.248767 5.371228 2.354186 3.379923 2.354187 22 H 4.179878 4.261295 3.437510 4.335648 2.952086 23 H 2.475353 4.879311 2.952178 3.534079 3.437710 16 17 18 19 20 16 H 0.000000 17 C 3.378646 0.000000 18 C 2.266035 2.275919 0.000000 19 O 2.929897 3.406026 1.218102 0.000000 20 O 4.566303 1.218103 3.406027 4.445343 0.000000 21 O 3.379927 1.410451 1.410452 2.240172 2.240171 22 H 3.534054 3.298870 2.383289 2.634747 4.135583 23 H 4.335833 2.383308 3.299191 4.136006 2.634525 21 22 23 21 O 0.000000 22 H 2.697871 0.000000 23 H 2.698092 2.286323 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1842802 0.8453049 0.6592120 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6143452771 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000196 0.000000 0.000238 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. 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) = -0.724548130368E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9985 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 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= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.16D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=9.45D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.21D-06 Max=4.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.78D-07 Max=7.98D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.34D-07 Max=1.56D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.16D-08 Max=2.84D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.87D-09 Max=3.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.56074 -1.45622 -1.44486 -1.38369 -1.26136 Alpha occ. eigenvalues -- -1.18187 -1.17795 -0.98044 -0.89647 -0.85243 Alpha occ. eigenvalues -- -0.84041 -0.82949 -0.68787 -0.66471 -0.65247 Alpha occ. eigenvalues -- -0.64523 -0.62978 -0.60304 -0.58120 -0.57129 Alpha occ. eigenvalues -- -0.56116 -0.55935 -0.55769 -0.53152 -0.50969 Alpha occ. eigenvalues -- -0.47202 -0.46589 -0.45782 -0.45028 -0.44350 Alpha occ. eigenvalues -- -0.43725 -0.43538 -0.39892 -0.33854 Alpha virt. eigenvalues -- -0.04751 -0.00766 0.04264 0.04354 0.05470 Alpha virt. eigenvalues -- 0.05872 0.07562 0.09193 0.12249 0.12384 Alpha virt. eigenvalues -- 0.13056 0.13298 0.13677 0.13791 0.14345 Alpha virt. eigenvalues -- 0.14409 0.14592 0.15663 0.16252 0.16458 Alpha virt. eigenvalues -- 0.16987 0.17410 0.18522 0.19144 0.19213 Alpha virt. eigenvalues -- 0.20358 0.21583 0.21863 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.56074 -1.45622 -1.44486 -1.38369 -1.26136 1 1 C 1S 0.09780 -0.01943 0.35589 0.05020 0.06803 2 1PX 0.00900 -0.00590 -0.02173 -0.00541 -0.01828 3 1PY 0.02750 0.00026 0.10142 0.01159 0.01958 4 1PZ -0.00304 0.00047 -0.00323 0.00402 0.03265 5 2 C 1S 0.08590 -0.00722 0.36329 0.04836 0.05019 6 1PX 0.02390 -0.00347 0.06599 0.00529 -0.00628 7 1PY 0.01064 0.00424 0.04714 0.00549 0.00576 8 1PZ 0.01657 -0.00183 0.07374 0.01215 0.02767 9 3 C 1S 0.08590 0.00713 0.36329 0.04835 0.05020 10 1PX 0.02391 0.00344 0.06603 0.00529 -0.00628 11 1PY -0.01065 0.00425 -0.04720 -0.00550 -0.00580 12 1PZ 0.01655 0.00182 0.07366 0.01214 0.02767 13 4 C 1S 0.09780 0.01934 0.35589 0.05019 0.06804 14 1PX 0.00902 0.00590 -0.02164 -0.00540 -0.01826 15 1PY -0.02748 0.00029 -0.10143 -0.01160 -0.01965 16 1PZ -0.00308 -0.00047 -0.00339 0.00400 0.03262 17 5 C 1S 0.09741 0.01366 0.32596 0.05121 0.12724 18 1PX 0.00298 0.00373 -0.03807 -0.00690 -0.01573 19 1PY -0.01255 0.00712 -0.04499 -0.00530 -0.02088 20 1PZ -0.02466 -0.00428 -0.07209 -0.00762 -0.00221 21 6 C 1S 0.09741 -0.01375 0.32596 0.05121 0.12724 22 1PX 0.00297 -0.00373 -0.03810 -0.00690 -0.01575 23 1PY 0.01260 0.00710 0.04508 0.00530 0.02087 24 1PZ -0.02464 0.00431 -0.07201 -0.00762 -0.00218 25 7 H 1S 0.02196 -0.00242 0.09546 0.01267 0.01009 26 8 H 1S 0.02673 -0.00381 0.10195 0.01752 0.04772 27 9 H 1S 0.02923 0.00991 0.09432 0.01515 0.01363 28 10 H 1S 0.02673 0.00378 0.10195 0.01752 0.04772 29 11 H 1S 0.02923 -0.00994 0.09432 0.01516 0.01362 30 12 H 1S 0.02196 0.00240 0.09546 0.01267 0.01009 31 13 C 1S 0.27350 -0.06355 0.06326 -0.11926 -0.49503 32 1PX 0.06034 -0.02836 -0.04593 -0.02048 -0.02200 33 1PY 0.05739 0.04478 0.01698 -0.06577 -0.12897 34 1PZ 0.06622 -0.02690 0.00111 -0.01224 -0.00532 35 14 H 1S 0.06724 -0.02472 0.03666 -0.01897 -0.14804 36 15 C 1S 0.27350 0.06354 0.06328 -0.11926 -0.49503 37 1PX 0.06039 0.02834 -0.04590 -0.02053 -0.02211 38 1PY -0.05744 0.04476 -0.01702 0.06577 0.12896 39 1PZ 0.06613 0.02696 0.00109 -0.01214 -0.00512 40 16 H 1S 0.06724 0.02471 0.03666 -0.01897 -0.14804 41 17 C 1S 0.39151 -0.33323 -0.10456 0.06207 -0.06720 42 1PX 0.02710 -0.06872 -0.05821 0.04198 0.15269 43 1PY 0.07143 0.17838 0.01459 -0.29497 0.02189 44 1PZ 0.02790 -0.06020 -0.03271 0.03918 0.14926 45 18 C 1S 0.39150 0.33326 -0.10447 0.06207 -0.06720 46 1PX 0.02716 0.06860 -0.05818 0.04175 0.15271 47 1PY -0.07145 0.17835 -0.01454 0.29494 -0.02200 48 1PZ 0.02779 0.06047 -0.03271 0.03962 0.14923 49 19 O 1S 0.23917 0.54702 -0.14779 0.51392 0.04343 50 1PX -0.03357 -0.06350 0.00856 -0.05389 0.02546 51 1PY -0.10248 -0.16106 0.04792 -0.10421 -0.01884 52 1PZ -0.02774 -0.05483 0.01303 -0.04574 0.02673 53 20 O 1S 0.23917 -0.54699 -0.14794 0.51392 0.04343 54 1PX -0.03365 0.06362 0.00861 -0.05397 0.02544 55 1PY 0.10249 -0.16108 -0.04798 0.10424 0.01882 56 1PZ -0.02759 0.05459 0.01298 -0.04559 0.02676 57 21 O 1S 0.51789 0.00003 -0.19264 -0.42815 0.51196 58 1PX -0.11803 -0.00005 0.02068 0.07892 0.00058 59 1PY 0.00003 0.12027 0.00000 -0.00002 0.00000 60 1PZ -0.10479 0.00009 0.02767 0.07271 0.00621 61 22 H 1S 0.04732 0.01697 0.09143 0.01685 0.03747 62 23 H 1S 0.04732 -0.01700 0.09143 0.01685 0.03747 6 7 8 9 10 O O O O O Eigenvalues -- -1.18187 -1.17795 -0.98044 -0.89647 -0.85243 1 1 C 1S 0.48849 -0.03826 -0.06600 -0.01907 0.39035 2 1PX -0.02352 0.11233 0.03494 0.15783 0.02368 3 1PY 0.01795 -0.01758 -0.00487 -0.00882 -0.11869 4 1PZ -0.01087 0.17647 -0.00645 0.26630 -0.00370 5 2 C 1S 0.27006 -0.41356 -0.05210 -0.30008 -0.22498 6 1PX 0.07128 0.00001 -0.00097 -0.01914 0.14388 7 1PY -0.15556 -0.07950 0.02979 0.16688 -0.23664 8 1PZ 0.07814 0.02006 -0.01894 0.00665 0.16178 9 3 C 1S -0.26998 -0.41361 0.05210 0.30008 -0.22497 10 1PX -0.07115 -0.00007 0.00095 0.01899 0.14368 11 1PY -0.15550 0.07944 0.02977 0.16690 0.23650 12 1PZ -0.07839 0.02018 0.01899 -0.00638 0.16217 13 4 C 1S -0.48848 -0.03835 0.06600 0.01907 0.39035 14 1PX 0.02348 0.11233 -0.03493 -0.15784 0.02357 15 1PY 0.01795 0.01738 -0.00490 -0.00852 0.11871 16 1PZ 0.01087 0.17650 0.00644 -0.26631 -0.00351 17 5 C 1S -0.24121 0.43129 0.02656 -0.38145 -0.16403 18 1PX 0.03686 0.02362 -0.01933 -0.00928 -0.06574 19 1PY -0.12261 -0.08379 0.01373 -0.18146 0.16819 20 1PZ 0.08017 0.03560 -0.00565 -0.00898 -0.16901 21 6 C 1S 0.24113 0.43133 -0.02656 0.38145 -0.16402 22 1PX -0.03676 0.02355 0.01932 0.00942 -0.06560 23 1PY -0.12252 0.08373 0.01374 -0.18146 -0.16798 24 1PZ -0.08038 0.03572 0.00567 0.00868 -0.16928 25 7 H 1S 0.09528 -0.15028 -0.01974 -0.16097 -0.13909 26 8 H 1S 0.09020 0.15662 -0.01575 0.18059 -0.08617 27 9 H 1S -0.17977 -0.00542 0.01766 0.00095 0.22868 28 10 H 1S -0.09023 0.15660 0.01575 -0.18059 -0.08618 29 11 H 1S 0.17977 -0.00538 -0.01766 -0.00096 0.22868 30 12 H 1S -0.09526 -0.15030 0.01974 0.16097 -0.13909 31 13 C 1S 0.06559 0.03468 0.32693 -0.05755 0.00117 32 1PX -0.01456 0.02204 0.07751 0.01188 -0.03683 33 1PY -0.03891 0.01052 -0.18313 0.03525 -0.02163 34 1PZ 0.01415 0.01711 0.06362 0.01276 -0.00133 35 14 H 1S 0.04720 -0.00733 0.15102 -0.05234 0.02253 36 15 C 1S -0.06560 0.03467 -0.32693 0.05755 0.00113 37 1PX 0.01458 0.02205 -0.07736 -0.01190 -0.03684 38 1PY -0.03887 -0.01054 -0.18309 0.03526 0.02157 39 1PZ -0.01422 0.01709 -0.06390 -0.01270 -0.00129 40 16 H 1S -0.04720 -0.00734 -0.15102 0.05234 0.02250 41 17 C 1S 0.02520 0.01359 0.37925 0.01358 -0.02679 42 1PX -0.03425 -0.03469 -0.08901 0.01447 0.00131 43 1PY 0.01584 0.00344 0.11484 0.01612 -0.01119 44 1PZ -0.01324 -0.01041 -0.08541 0.04021 0.00710 45 18 C 1S -0.02520 0.01359 -0.37925 -0.01358 -0.02675 46 1PX 0.03425 -0.03468 0.08893 -0.01449 0.00134 47 1PY 0.01584 -0.00345 0.11479 0.01617 0.01116 48 1PZ 0.01327 -0.01041 0.08557 -0.04019 0.00716 49 19 O 1S 0.05514 -0.02616 0.30545 0.02168 0.01055 50 1PX 0.00801 -0.00832 0.05305 0.00146 0.00034 51 1PY -0.00401 0.00329 0.10133 0.01725 0.01008 52 1PZ -0.00050 0.00171 0.04948 -0.01734 0.00257 53 20 O 1S -0.05514 -0.02618 -0.30544 -0.02169 0.01058 54 1PX -0.00800 -0.00832 -0.05313 -0.00148 0.00034 55 1PY -0.00402 -0.00330 0.10136 0.01722 -0.01011 56 1PZ 0.00049 0.00171 -0.04934 0.01737 0.00255 57 21 O 1S 0.00001 -0.08293 0.00000 0.00000 0.04331 58 1PX 0.00000 -0.01244 0.00011 0.00002 0.02440 59 1PY -0.00514 -0.00001 -0.25987 -0.05289 0.00004 60 1PZ -0.00001 0.00412 -0.00020 -0.00004 0.01810 61 22 H 1S -0.08807 0.16347 -0.00603 -0.18963 -0.08654 62 23 H 1S 0.08804 0.16349 0.00603 0.18963 -0.08653 11 12 13 14 15 O O O O O Eigenvalues -- -0.84041 -0.82949 -0.68787 -0.66471 -0.65247 1 1 C 1S -0.02398 0.03841 -0.01605 -0.00805 -0.03067 2 1PX 0.05365 -0.01536 0.04103 -0.07869 0.03939 3 1PY -0.00900 -0.01351 -0.07951 0.19329 0.27185 4 1PZ 0.02499 0.00329 -0.03414 0.05556 -0.00439 5 2 C 1S -0.07187 0.02052 0.00104 -0.02381 -0.02758 6 1PX 0.00657 -0.01810 -0.01393 0.07050 0.17059 7 1PY 0.03991 -0.01075 -0.03627 0.08978 0.17458 8 1PZ -0.01185 0.02378 -0.09497 0.18555 0.17739 9 3 C 1S 0.07190 0.02051 0.00105 -0.02383 -0.02757 10 1PX -0.00663 -0.01811 -0.01397 0.07058 0.17073 11 1PY 0.03985 0.01070 0.03642 -0.09003 -0.17473 12 1PZ 0.01189 0.02379 -0.09491 0.18542 0.17709 13 4 C 1S 0.02391 0.03841 -0.01605 -0.00802 -0.03069 14 1PX -0.05365 -0.01537 0.04096 -0.07851 0.03962 15 1PY -0.00902 0.01349 0.07959 -0.19343 -0.27182 16 1PZ -0.02501 0.00332 -0.03401 0.05525 -0.00484 17 5 C 1S -0.03217 -0.03092 0.01067 0.00992 -0.03122 18 1PX -0.00621 0.00504 0.06396 -0.20150 0.02527 19 1PY -0.01574 0.02558 0.02323 -0.09549 -0.10531 20 1PZ -0.00004 -0.02136 0.04981 -0.05547 -0.19358 21 6 C 1S 0.03219 -0.03092 0.01066 0.00994 -0.03124 22 1PX 0.00624 0.00506 0.06398 -0.20157 0.02517 23 1PY -0.01571 -0.02554 -0.02326 0.09542 0.10565 24 1PZ 0.00004 -0.02141 0.04977 -0.05531 -0.19342 25 7 H 1S -0.03616 0.00541 0.06159 -0.14961 -0.20912 26 8 H 1S 0.01373 -0.01858 0.01103 0.02984 -0.14862 27 9 H 1S -0.00264 0.02227 0.05176 -0.13895 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0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.80554 47 1PY 0.00000 0.84067 48 1PZ 0.00000 0.00000 0.79579 49 19 O 1S 0.00000 0.00000 0.00000 1.91020 50 1PX 0.00000 0.00000 0.00000 0.00000 1.55434 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.24798 52 1PZ 0.00000 1.53011 53 20 O 1S 0.00000 0.00000 1.91020 54 1PX 0.00000 0.00000 0.00000 1.55398 55 1PY 0.00000 0.00000 0.00000 0.00000 1.24773 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.53072 57 21 O 1S 0.00000 1.88443 58 1PX 0.00000 0.00000 1.56681 59 1PY 0.00000 0.00000 0.00000 1.19101 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.61932 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90126 62 23 H 1S 0.00000 0.90126 Gross orbital populations: 1 1 1 C 1S 1.23669 2 1PX 0.96202 3 1PY 0.99933 4 1PZ 0.95215 5 2 C 1S 1.21843 6 1PX 0.98748 7 1PY 0.93854 8 1PZ 1.00551 9 3 C 1S 1.21843 10 1PX 0.98751 11 1PY 0.93857 12 1PZ 1.00545 13 4 C 1S 1.23669 14 1PX 0.96203 15 1PY 0.99934 16 1PZ 0.95213 17 5 C 1S 1.21071 18 1PX 1.02384 19 1PY 0.94385 20 1PZ 0.96629 21 6 C 1S 1.21071 22 1PX 1.02387 23 1PY 0.94392 24 1PZ 0.96619 25 7 H 1S 0.86706 26 8 H 1S 0.89846 27 9 H 1S 0.86551 28 10 H 1S 0.89845 29 11 H 1S 0.86551 30 12 H 1S 0.86706 31 13 C 1S 1.24574 32 1PX 0.96941 33 1PY 0.95817 34 1PZ 0.98525 35 14 H 1S 0.81091 36 15 C 1S 1.24574 37 1PX 0.96947 38 1PY 0.95823 39 1PZ 0.98514 40 16 H 1S 0.81091 41 17 C 1S 1.23797 42 1PX 0.80559 43 1PY 0.84071 44 1PZ 0.79570 45 18 C 1S 1.23797 46 1PX 0.80554 47 1PY 0.84067 48 1PZ 0.79579 49 19 O 1S 1.91020 50 1PX 1.55434 51 1PY 1.24798 52 1PZ 1.53011 53 20 O 1S 1.91020 54 1PX 1.55398 55 1PY 1.24773 56 1PZ 1.53072 57 21 O 1S 1.88443 58 1PX 1.56681 59 1PY 1.19101 60 1PZ 1.61932 61 22 H 1S 0.90126 62 23 H 1S 0.90126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150197 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149960 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149959 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150198 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144697 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144700 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867057 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.898455 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865510 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898454 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865509 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867057 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.158570 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.810912 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.158574 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.810912 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.679966 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.679968 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.242630 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.242633 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.261564 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901261 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.901256 Mulliken charges: 1 1 C -0.150197 2 C -0.149960 3 C -0.149959 4 C -0.150198 5 C -0.144697 6 C -0.144700 7 H 0.132943 8 H 0.101545 9 H 0.134490 10 H 0.101546 11 H 0.134491 12 H 0.132943 13 C -0.158570 14 H 0.189088 15 C -0.158574 16 H 0.189088 17 C 0.320034 18 C 0.320032 19 O -0.242630 20 O -0.242633 21 O -0.261564 22 H 0.098739 23 H 0.098744 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015706 2 C -0.017017 3 C -0.017016 4 C -0.015708 5 C 0.055588 6 C 0.055589 13 C 0.030518 15 C 0.030514 17 C 0.320034 18 C 0.320032 19 O -0.242630 20 O -0.242633 21 O -0.261564 APT charges: 1 1 C -0.150197 2 C -0.149960 3 C -0.149959 4 C -0.150198 5 C -0.144697 6 C -0.144700 7 H 0.132943 8 H 0.101545 9 H 0.134490 10 H 0.101546 11 H 0.134491 12 H 0.132943 13 C -0.158570 14 H 0.189088 15 C -0.158574 16 H 0.189088 17 C 0.320034 18 C 0.320032 19 O -0.242630 20 O -0.242633 21 O -0.261564 22 H 0.098739 23 H 0.098744 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015706 2 C -0.017017 3 C -0.017016 4 C -0.015708 5 C 0.055588 6 C 0.055589 13 C 0.030518 15 C 0.030514 17 C 0.320034 18 C 0.320032 19 O -0.242630 20 O -0.242633 21 O -0.261564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8081 Y= 0.0002 Z= -2.3550 Tot= 4.4774 N-N= 4.666143452771D+02 E-N=-8.352460039528D+02 KE=-4.708648402833D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.560745 -1.356700 2 O -1.456215 -1.216888 3 O -1.444865 -1.336154 4 O -1.383691 -1.149840 5 O -1.261361 -1.115887 6 O -1.181873 -1.104915 7 O -1.177951 -1.111306 8 O -0.980438 -0.878995 9 O -0.896470 -0.848159 10 O -0.852427 -0.810356 11 O -0.840410 -0.752498 12 O -0.829493 -0.750713 13 O -0.687868 -0.626701 14 O -0.664713 -0.624232 15 O -0.652472 -0.621764 16 O -0.645232 -0.584869 17 O -0.629783 -0.648460 18 O -0.603037 -0.523008 19 O -0.581202 -0.570843 20 O -0.571292 -0.501897 21 O -0.561164 -0.518856 22 O -0.559353 -0.510832 23 O -0.557687 -0.511957 24 O -0.531520 -0.522208 25 O -0.509695 -0.507771 26 O -0.472024 -0.438678 27 O -0.465892 -0.502414 28 O -0.457819 -0.446304 29 O -0.450275 -0.445574 30 O -0.443503 -0.395142 31 O -0.437251 -0.440939 32 O -0.435376 -0.392957 33 O -0.398919 -0.397504 34 O -0.338543 -0.377925 35 V -0.047509 -0.298716 36 V -0.007662 -0.296514 37 V 0.042645 -0.226545 38 V 0.043536 -0.239433 39 V 0.054695 -0.243715 40 V 0.058722 -0.249909 41 V 0.075618 -0.269063 42 V 0.091926 -0.201124 43 V 0.122494 -0.258217 44 V 0.123837 -0.256698 45 V 0.130560 -0.290389 46 V 0.132982 -0.197616 47 V 0.136773 -0.301303 48 V 0.137911 -0.269999 49 V 0.143448 -0.289284 50 V 0.144089 -0.217383 51 V 0.145921 -0.229990 52 V 0.156625 -0.278739 53 V 0.162524 -0.288339 54 V 0.164577 -0.254754 55 V 0.169871 -0.226720 56 V 0.174105 -0.208152 57 V 0.185216 -0.110906 58 V 0.191438 -0.189073 59 V 0.192127 -0.167670 60 V 0.203579 -0.172621 61 V 0.215827 -0.078401 62 V 0.218627 -0.087794 Total kinetic energy from orbitals=-4.708648402833D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.561 -0.043 115.444 24.090 0.057 53.884 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008215267 -0.001374231 0.005272168 2 6 0.000022970 -0.000266661 -0.000040820 3 6 0.000022686 0.000267109 -0.000040620 4 6 -0.008215448 0.001358834 0.005273675 5 6 -0.002088188 0.000028081 0.001801633 6 6 -0.002088165 -0.000032644 0.001802231 7 1 0.000198333 0.000033559 -0.000159342 8 1 0.000392439 0.000003358 0.000502725 9 1 -0.001228529 0.000175122 0.000810054 10 1 0.000392406 -0.000003821 0.000502563 11 1 -0.001228536 -0.000177480 0.000809835 12 1 0.000198289 -0.000033105 -0.000159389 13 6 0.007168374 0.000230654 -0.006686339 14 1 0.000231880 -0.000003973 -0.000133558 15 6 0.007169239 -0.000214939 -0.006687596 16 1 0.000232048 0.000004290 -0.000133782 17 6 0.003444284 0.000087258 -0.002453009 18 6 0.003444265 -0.000080538 -0.002453067 19 8 0.000033438 0.000213493 0.000602636 20 8 0.000034895 -0.000213916 0.000600128 21 8 0.000209008 -0.000001151 0.001880511 22 1 -0.000065218 -0.000062724 -0.000455382 23 1 -0.000065204 0.000063426 -0.000455256 ------------------------------------------------------------------- Cartesian Forces: Max 0.008215448 RMS 0.002548339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000280 at pt 68 Maximum DWI gradient std dev = 0.004184196 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.65257 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607668 -1.398215 0.237741 2 6 0 -2.358435 -0.722549 -0.656243 3 6 0 -2.359045 0.721614 -0.655048 4 6 0 -1.608832 1.396437 0.240036 5 6 0 -1.055544 0.759472 1.460420 6 6 0 -1.054963 -0.762793 1.459193 7 1 0 -2.895474 -1.234790 -1.468233 8 1 0 -1.688334 -1.123174 2.319786 9 1 0 -1.456462 2.484714 0.161349 10 1 0 -1.689114 1.117981 2.321647 11 1 0 -1.454374 -2.486230 0.157264 12 1 0 -2.896534 1.234743 -1.466179 13 6 0 0.375711 -0.676733 -1.230978 14 1 0 -0.177920 -1.378865 -1.854911 15 6 0 0.375145 0.679027 -1.229922 16 1 0 -0.179092 1.381669 -1.852742 17 6 0 1.405291 -1.136989 -0.251259 18 6 0 1.404386 1.138613 -0.249533 19 8 0 1.816242 2.223661 0.120111 20 8 0 1.817962 -2.222269 0.116793 21 8 0 2.016100 0.000624 0.316444 22 1 0 -0.017323 1.140639 1.663639 23 1 0 -0.016470 -1.143493 1.661889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348845 0.000000 3 C 2.419776 1.444163 0.000000 4 C 2.794654 2.419777 1.348844 0.000000 5 C 2.540748 2.893816 2.485106 1.483641 0.000000 6 C 1.483641 2.485101 2.893805 2.540746 1.522265 7 H 2.143711 1.100059 2.185530 3.390721 3.992422 8 H 2.101682 3.076732 3.564089 3.268046 2.164091 9 H 3.886622 3.430531 2.142354 1.101705 2.196538 10 H 3.268110 3.564179 3.076789 2.101688 1.127675 11 H 1.101704 2.142356 3.430531 3.886620 3.520208 12 H 3.390721 2.185530 1.100059 2.143709 3.490002 13 C 2.571277 2.794275 3.125053 3.224953 3.369688 14 H 2.534512 2.573364 3.257144 3.760135 4.041551 15 C 3.224984 3.125057 2.794296 2.571307 3.048160 16 H 3.760147 3.257127 2.573390 2.534579 3.483151 17 C 3.063541 3.808071 4.217543 3.967941 3.547128 18 C 3.968048 4.217600 3.808115 3.063598 3.019759 19 O 4.985477 5.168249 4.504446 3.525593 3.491050 20 O 3.525427 4.504335 5.168130 4.985292 4.353522 21 O 3.885183 4.539345 4.539330 3.885134 3.364451 22 H 3.317856 3.786044 3.321980 2.150577 1.124495 23 H 2.150580 3.322007 3.786090 3.317911 2.177508 6 7 8 9 10 6 C 0.000000 7 H 3.489998 0.000000 8 H 1.127676 3.977276 0.000000 9 H 3.520213 4.308248 4.210637 0.000000 10 H 2.164090 4.621042 2.241156 2.566899 0.000000 11 H 2.196540 2.507012 2.566936 4.970946 4.210701 12 H 3.992410 2.469534 4.620936 2.507006 3.977327 13 C 3.048156 3.326916 4.131285 3.910266 4.483932 14 H 3.483108 2.748704 4.446890 4.541720 5.095252 15 C 3.369777 3.796898 4.484005 2.924197 4.131282 16 H 4.041631 3.791100 5.095296 2.627726 4.446934 17 C 3.019689 4.470701 4.022559 4.634286 4.613034 18 C 3.547321 5.060342 4.613242 3.188301 4.022578 19 O 4.353833 6.056730 5.321835 3.283358 4.284484 20 O 3.490818 5.069901 4.284309 5.734067 5.321488 21 O 3.364538 5.369812 4.358800 4.272405 4.358662 22 H 2.177510 4.871862 2.889231 2.476799 1.796767 23 H 1.124494 4.253782 1.796768 4.181995 2.889167 11 12 13 14 15 11 H 0.000000 12 H 4.308252 0.000000 13 C 2.924159 3.796926 0.000000 14 H 2.627630 3.791164 1.090317 0.000000 15 C 3.910278 3.326939 1.355760 2.220679 0.000000 16 H 4.541708 2.748728 2.220679 2.760536 1.090317 17 C 3.188263 5.060320 1.493894 2.266443 2.305839 18 C 4.634380 4.470724 2.305837 3.379146 1.493893 19 O 5.734228 5.069963 3.508967 4.566791 2.507038 20 O 3.283213 6.056666 2.507041 2.929589 3.508971 21 O 4.272467 5.369802 2.354613 3.381051 2.354615 22 H 4.181921 4.253760 3.440367 4.330577 2.956317 23 H 2.476774 4.871918 2.956408 3.528364 3.440568 16 17 18 19 20 16 H 0.000000 17 C 3.379150 0.000000 18 C 2.266441 2.275603 0.000000 19 O 2.929582 3.405990 1.218027 0.000000 20 O 4.566800 1.218028 3.405990 4.445932 0.000000 21 O 3.381053 1.410511 1.410512 2.240621 2.240620 22 H 3.528342 3.298221 2.383588 2.630090 4.131605 23 H 4.330764 2.383607 3.298541 4.132026 2.629870 21 22 23 21 O 0.000000 22 H 2.692467 0.000000 23 H 2.692688 2.284133 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1804768 0.8406548 0.6571703 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.1083356064 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000217 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. 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) = -0.741039114284E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9984 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 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= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.72D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.48D-05 Max=8.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.40D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.18D-06 Max=4.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.58D-07 Max=7.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.28D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.08D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.70D-09 Max=3.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.56057 -1.45664 -1.44367 -1.38429 -1.26259 Alpha occ. eigenvalues -- -1.18135 -1.17752 -0.98086 -0.89645 -0.85173 Alpha occ. eigenvalues -- -0.84079 -0.83016 -0.68811 -0.66450 -0.65232 Alpha occ. eigenvalues -- -0.64557 -0.62897 -0.60358 -0.58109 -0.57104 Alpha occ. eigenvalues -- -0.56139 -0.55963 -0.55834 -0.53128 -0.50909 Alpha occ. eigenvalues -- -0.47198 -0.46608 -0.45713 -0.44974 -0.44387 Alpha occ. eigenvalues -- -0.43695 -0.43580 -0.40094 -0.33846 Alpha virt. eigenvalues -- -0.04792 -0.00692 0.04231 0.04368 0.05406 Alpha virt. eigenvalues -- 0.05906 0.07496 0.09143 0.12301 0.12407 Alpha virt. eigenvalues -- 0.13095 0.13255 0.13724 0.13757 0.14389 Alpha virt. eigenvalues -- 0.14428 0.14568 0.15703 0.16287 0.16498 Alpha virt. eigenvalues -- 0.17040 0.17466 0.18477 0.19220 0.19274 Alpha virt. eigenvalues -- 0.20417 0.21540 0.21815 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.56057 -1.45664 -1.44367 -1.38429 -1.26259 1 1 C 1S 0.09338 -0.01859 0.35758 0.04975 0.06674 2 1PX 0.00886 -0.00566 -0.02049 -0.00501 -0.01675 3 1PY 0.02631 0.00021 0.10200 0.01161 0.01910 4 1PZ -0.00298 0.00043 -0.00392 0.00379 0.03103 5 2 C 1S 0.08229 -0.00697 0.36483 0.04766 0.04788 6 1PX 0.02275 -0.00332 0.06517 0.00512 -0.00624 7 1PY 0.01014 0.00409 0.04698 0.00535 0.00527 8 1PZ 0.01598 -0.00178 0.07491 0.01214 0.02706 9 3 C 1S 0.08229 0.00689 0.36483 0.04766 0.04788 10 1PX 0.02276 0.00330 0.06521 0.00512 -0.00623 11 1PY -0.01015 0.00410 -0.04705 -0.00537 -0.00532 12 1PZ 0.01597 0.00177 0.07483 0.01213 0.02706 13 4 C 1S 0.09338 0.01851 0.35758 0.04974 0.06675 14 1PX 0.00888 0.00566 -0.02040 -0.00500 -0.01674 15 1PY -0.02630 0.00024 -0.10201 -0.01162 -0.01916 16 1PZ -0.00302 -0.00043 -0.00409 0.00377 0.03100 17 5 C 1S 0.09383 0.01331 0.32815 0.05073 0.12294 18 1PX 0.00309 0.00369 -0.03839 -0.00679 -0.01516 19 1PY -0.01206 0.00693 -0.04518 -0.00527 -0.02006 20 1PZ -0.02357 -0.00412 -0.07211 -0.00756 -0.00232 21 6 C 1S 0.09383 -0.01338 0.32815 0.05074 0.12294 22 1PX 0.00308 -0.00369 -0.03842 -0.00679 -0.01517 23 1PY 0.01210 0.00691 0.04527 0.00527 0.02006 24 1PZ -0.02355 0.00415 -0.07204 -0.00756 -0.00229 25 7 H 1S 0.02108 -0.00234 0.09593 0.01246 0.00941 26 8 H 1S 0.02570 -0.00371 0.10244 0.01729 0.04597 27 9 H 1S 0.02781 0.00939 0.09485 0.01495 0.01378 28 10 H 1S 0.02570 0.00368 0.10244 0.01729 0.04597 29 11 H 1S 0.02781 -0.00942 0.09485 0.01495 0.01378 30 12 H 1S 0.02108 0.00232 0.09593 0.01246 0.00941 31 13 C 1S 0.27274 -0.06337 0.06210 -0.12060 -0.49571 32 1PX 0.06054 -0.02814 -0.04405 -0.02006 -0.02097 33 1PY 0.05738 0.04470 0.01679 -0.06613 -0.12934 34 1PZ 0.06666 -0.02709 0.00104 -0.01244 -0.00595 35 14 H 1S 0.06672 -0.02462 0.03605 -0.01939 -0.14817 36 15 C 1S 0.27274 0.06336 0.06212 -0.12060 -0.49571 37 1PX 0.06059 0.02812 -0.04403 -0.02012 -0.02107 38 1PY -0.05744 0.04469 -0.01683 0.06613 0.12933 39 1PZ 0.06657 0.02716 0.00102 -0.01234 -0.00574 40 16 H 1S 0.06671 0.02462 0.03606 -0.01939 -0.14817 41 17 C 1S 0.39262 -0.33316 -0.10032 0.06241 -0.06651 42 1PX 0.02721 -0.06776 -0.05615 0.04182 0.15186 43 1PY 0.07140 0.17854 0.01504 -0.29496 0.02246 44 1PZ 0.02881 -0.06116 -0.03212 0.04007 0.15050 45 18 C 1S 0.39262 0.33318 -0.10025 0.06241 -0.06651 46 1PX 0.02727 0.06764 -0.05612 0.04159 0.15188 47 1PY -0.07143 0.17850 -0.01499 0.29493 -0.02257 48 1PZ 0.02870 0.06143 -0.03213 0.04051 0.15047 49 19 O 1S 0.24055 0.54713 -0.14378 0.51442 0.04312 50 1PX -0.03320 -0.06261 0.00802 -0.05313 0.02539 51 1PY -0.10300 -0.16117 0.04638 -0.10454 -0.01890 52 1PZ -0.02823 -0.05561 0.01286 -0.04643 0.02686 53 20 O 1S 0.24055 -0.54710 -0.14391 0.51441 0.04312 54 1PX -0.03328 0.06273 0.00807 -0.05321 0.02537 55 1PY 0.10302 -0.16120 -0.04642 0.10457 0.01888 56 1PZ -0.02808 0.05537 0.01280 -0.04627 0.02689 57 21 O 1S 0.52026 0.00002 -0.18451 -0.42626 0.51433 58 1PX -0.11728 -0.00005 0.01912 0.07798 0.00027 59 1PY 0.00003 0.12016 0.00000 -0.00002 0.00000 60 1PZ -0.10635 0.00009 0.02670 0.07344 0.00550 61 22 H 1S 0.04646 0.01690 0.09253 0.01676 0.03621 62 23 H 1S 0.04646 -0.01693 0.09252 0.01677 0.03621 6 7 8 9 10 O O O O O Eigenvalues -- -1.18135 -1.17752 -0.98086 -0.89645 -0.85173 1 1 C 1S 0.48896 -0.03851 -0.06383 -0.01883 0.39076 2 1PX -0.02265 0.11181 0.03284 0.15787 0.02226 3 1PY 0.01849 -0.01757 -0.00461 -0.00908 -0.11904 4 1PZ -0.01185 0.17698 -0.00571 0.26669 -0.00263 5 2 C 1S 0.27089 -0.41324 -0.04959 -0.30047 -0.22481 6 1PX 0.07012 0.00042 -0.00061 -0.01817 0.14112 7 1PY -0.15602 -0.07897 0.02837 0.16707 -0.23738 8 1PZ 0.07929 0.01952 -0.01840 0.00577 0.16437 9 3 C 1S -0.27082 -0.41329 0.04958 0.30047 -0.22479 10 1PX -0.06999 0.00034 0.00059 0.01802 0.14093 11 1PY -0.15596 0.07891 0.02834 0.16709 0.23724 12 1PZ -0.07955 0.01963 0.01845 -0.00550 0.16476 13 4 C 1S -0.48895 -0.03860 0.06383 0.01883 0.39076 14 1PX 0.02261 0.11180 -0.03283 -0.15787 0.02215 15 1PY 0.01849 0.01737 -0.00464 -0.00877 0.11906 16 1PZ 0.01186 0.17701 0.00570 -0.26670 -0.00245 17 5 C 1S -0.24126 0.43185 0.02486 -0.38128 -0.16414 18 1PX 0.03743 0.02357 -0.01876 -0.00907 -0.06793 19 1PY -0.12272 -0.08389 0.01292 -0.18149 0.16896 20 1PZ 0.07985 0.03580 -0.00542 -0.00900 -0.16825 21 6 C 1S 0.24118 0.43189 -0.02487 0.38128 -0.16412 22 1PX -0.03734 0.02350 0.01875 0.00921 -0.06778 23 1PY -0.12264 0.08383 0.01292 -0.18149 -0.16874 24 1PZ -0.08006 0.03592 0.00543 0.00871 -0.16852 25 7 H 1S 0.09552 -0.15025 -0.01863 -0.16102 -0.13932 26 8 H 1S 0.09010 0.15716 -0.01479 0.18075 -0.08608 27 9 H 1S -0.17980 -0.00551 0.01754 0.00050 0.22888 28 10 H 1S -0.09013 0.15715 0.01478 -0.18075 -0.08609 29 11 H 1S 0.17980 -0.00548 -0.01754 -0.00050 0.22888 30 12 H 1S -0.09549 -0.15027 0.01863 0.16102 -0.13931 31 13 C 1S 0.06241 0.03366 0.32753 -0.05665 0.00046 32 1PX -0.01386 0.02127 0.07638 0.01149 -0.03179 33 1PY -0.03706 0.01029 -0.18370 0.03475 -0.02087 34 1PZ 0.01343 0.01650 0.06456 0.01221 -0.00010 35 14 H 1S 0.04545 -0.00732 0.15156 -0.05142 0.02004 36 15 C 1S -0.06242 0.03364 -0.32753 0.05665 0.00041 37 1PX 0.01388 0.02128 -0.07623 -0.01151 -0.03181 38 1PY -0.03702 -0.01031 -0.18367 0.03476 0.02081 39 1PZ -0.01349 0.01648 -0.06485 -0.01215 -0.00006 40 16 H 1S -0.04545 -0.00732 -0.15156 0.05142 0.02000 41 17 C 1S 0.02415 0.01304 0.37941 0.01344 -0.02241 42 1PX -0.03269 -0.03370 -0.08871 0.01434 0.00078 43 1PY 0.01529 0.00340 0.11487 0.01611 -0.01007 44 1PZ -0.01269 -0.01022 -0.08610 0.04003 0.00520 45 18 C 1S -0.02415 0.01304 -0.37941 -0.01344 -0.02238 46 1PX 0.03269 -0.03368 0.08862 -0.01435 0.00082 47 1PY 0.01529 -0.00340 0.11481 0.01615 0.01004 48 1PZ 0.01271 -0.01022 0.08626 -0.04000 0.00525 49 19 O 1S 0.05303 -0.02569 0.30563 0.02155 0.00854 50 1PX 0.00777 -0.00818 0.05268 0.00145 -0.00009 51 1PY -0.00378 0.00320 0.10134 0.01721 0.00863 52 1PZ -0.00057 0.00175 0.04998 -0.01725 0.00145 53 20 O 1S -0.05303 -0.02571 -0.30563 -0.02156 0.00857 54 1PX -0.00777 -0.00818 -0.05275 -0.00147 -0.00010 55 1PY -0.00379 -0.00321 0.10138 0.01718 -0.00866 56 1PZ 0.00056 0.00175 -0.04984 0.01728 0.00142 57 21 O 1S 0.00001 -0.08083 0.00000 0.00000 0.03829 58 1PX 0.00000 -0.01230 0.00010 0.00002 0.02187 59 1PY -0.00513 -0.00001 -0.25971 -0.05283 0.00004 60 1PZ -0.00001 0.00416 -0.00020 -0.00004 0.01507 61 22 H 1S -0.08817 0.16356 -0.00661 -0.18931 -0.08654 62 23 H 1S 0.08814 0.16357 0.00661 0.18931 -0.08654 11 12 13 14 15 O O O O O Eigenvalues -- -0.84079 -0.83016 -0.68811 -0.66450 -0.65232 1 1 C 1S -0.02340 0.03350 -0.01512 -0.00797 -0.02996 2 1PX 0.05136 -0.01515 0.03920 -0.07566 0.03795 3 1PY -0.00843 -0.01141 -0.07484 0.19129 0.27545 4 1PZ 0.02584 0.00246 -0.03205 0.05507 -0.00430 5 2 C 1S -0.06951 0.02174 0.00019 -0.02298 -0.02799 6 1PX 0.00652 -0.01890 -0.01088 0.06692 0.17137 7 1PY 0.03863 -0.00818 -0.03467 0.09005 0.17456 8 1PZ -0.01159 0.02188 -0.08995 0.18244 0.18391 9 3 C 1S 0.06955 0.02174 0.00020 -0.02300 -0.02798 10 1PX -0.00658 -0.01891 -0.01091 0.06700 0.17152 11 1PY 0.03856 0.00812 0.03481 -0.09030 -0.17472 12 1PZ 0.01162 0.02189 -0.08990 0.18231 0.18361 13 4 C 1S 0.02333 0.03350 -0.01513 -0.00795 -0.02998 14 1PX -0.05136 -0.01516 0.03912 -0.07549 0.03818 15 1PY -0.00845 0.01139 0.07492 -0.19142 -0.27542 16 1PZ -0.02586 0.00248 -0.03192 0.05477 -0.00476 17 5 C 1S -0.03325 -0.02868 0.00954 0.01070 -0.03115 18 1PX -0.00570 0.00558 0.06134 -0.19965 0.01976 19 1PY -0.01623 0.02291 0.02241 -0.09501 -0.10646 20 1PZ -0.00020 -0.01900 0.04551 -0.05359 -0.19538 21 6 C 1S 0.03327 -0.02868 0.00953 0.01071 -0.03116 22 1PX 0.00572 0.00559 0.06136 -0.19972 0.01967 23 1PY -0.01619 -0.02288 -0.02244 0.09494 0.10680 24 1PZ 0.00020 -0.01904 0.04547 -0.05343 -0.19521 25 7 H 1S -0.03484 0.00615 0.05756 -0.14683 -0.21258 26 8 H 1S 0.01452 -0.01738 0.00978 0.02901 -0.14849 27 9 H 1S -0.00187 0.01916 0.04837 -0.13681 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1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.23808 42 1PX 0.00000 0.80440 43 1PY 0.00000 0.00000 0.84082 44 1PZ 0.00000 0.00000 0.00000 0.79706 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.23808 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.80436 47 1PY 0.00000 0.84078 48 1PZ 0.00000 0.00000 0.79715 49 19 O 1S 0.00000 0.00000 0.00000 1.91019 50 1PX 0.00000 0.00000 0.00000 0.00000 1.55162 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.24733 52 1PZ 0.00000 1.53265 53 20 O 1S 0.00000 0.00000 1.91019 54 1PX 0.00000 0.00000 0.00000 1.55126 55 1PY 0.00000 0.00000 0.00000 0.00000 1.24707 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.53327 57 21 O 1S 0.00000 1.88449 58 1PX 0.00000 0.00000 1.57243 59 1PY 0.00000 0.00000 0.00000 1.19104 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.61335 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90168 62 23 H 1S 0.00000 0.90168 Gross orbital populations: 1 1 1 C 1S 1.23627 2 1PX 0.96404 3 1PY 0.99899 4 1PZ 0.95203 5 2 C 1S 1.21821 6 1PX 0.98944 7 1PY 0.93841 8 1PZ 1.00420 9 3 C 1S 1.21821 10 1PX 0.98947 11 1PY 0.93844 12 1PZ 1.00414 13 4 C 1S 1.23627 14 1PX 0.96405 15 1PY 0.99900 16 1PZ 0.95201 17 5 C 1S 1.21057 18 1PX 1.02279 19 1PY 0.94372 20 1PZ 0.96739 21 6 C 1S 1.21057 22 1PX 1.02282 23 1PY 0.94379 24 1PZ 0.96730 25 7 H 1S 0.86743 26 8 H 1S 0.89862 27 9 H 1S 0.86593 28 10 H 1S 0.89862 29 11 H 1S 0.86593 30 12 H 1S 0.86743 31 13 C 1S 1.24593 32 1PX 0.96921 33 1PY 0.95837 34 1PZ 0.98359 35 14 H 1S 0.81037 36 15 C 1S 1.24592 37 1PX 0.96926 38 1PY 0.95843 39 1PZ 0.98348 40 16 H 1S 0.81037 41 17 C 1S 1.23808 42 1PX 0.80440 43 1PY 0.84082 44 1PZ 0.79706 45 18 C 1S 1.23808 46 1PX 0.80436 47 1PY 0.84078 48 1PZ 0.79715 49 19 O 1S 1.91019 50 1PX 1.55162 51 1PY 1.24733 52 1PZ 1.53265 53 20 O 1S 1.91019 54 1PX 1.55126 55 1PY 1.24707 56 1PZ 1.53327 57 21 O 1S 1.88449 58 1PX 1.57243 59 1PY 1.19104 60 1PZ 1.61335 61 22 H 1S 0.90168 62 23 H 1S 0.90168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151334 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150264 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150262 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151335 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144472 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144475 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867432 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.898616 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865932 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898615 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865930 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867433 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.157087 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.810372 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.157091 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.810372 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.680367 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.680369 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.241786 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.241789 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.261309 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901681 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.901676 Mulliken charges: 1 1 C -0.151334 2 C -0.150264 3 C -0.150262 4 C -0.151335 5 C -0.144472 6 C -0.144475 7 H 0.132568 8 H 0.101384 9 H 0.134068 10 H 0.101385 11 H 0.134070 12 H 0.132567 13 C -0.157087 14 H 0.189628 15 C -0.157091 16 H 0.189628 17 C 0.319633 18 C 0.319631 19 O -0.241786 20 O -0.241789 21 O -0.261309 22 H 0.098319 23 H 0.098324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017265 2 C -0.017696 3 C -0.017695 4 C -0.017267 5 C 0.055232 6 C 0.055233 13 C 0.032541 15 C 0.032538 17 C 0.319633 18 C 0.319631 19 O -0.241786 20 O -0.241789 21 O -0.261309 APT charges: 1 1 C -0.151334 2 C -0.150264 3 C -0.150262 4 C -0.151335 5 C -0.144472 6 C -0.144475 7 H 0.132568 8 H 0.101384 9 H 0.134068 10 H 0.101385 11 H 0.134070 12 H 0.132567 13 C -0.157087 14 H 0.189628 15 C -0.157091 16 H 0.189628 17 C 0.319633 18 C 0.319631 19 O -0.241786 20 O -0.241789 21 O -0.261309 22 H 0.098319 23 H 0.098324 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017265 2 C -0.017696 3 C -0.017695 4 C -0.017267 5 C 0.055232 6 C 0.055233 13 C 0.032541 15 C 0.032538 17 C 0.319633 18 C 0.319631 19 O -0.241786 20 O -0.241789 21 O -0.261309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7349 Y= 0.0003 Z= -2.3880 Tot= 4.4331 N-N= 4.661083356064D+02 E-N=-8.342434673269D+02 KE=-4.707642922120D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.560566 -1.355022 2 O -1.456639 -1.216738 3 O -1.443670 -1.336417 4 O -1.384287 -1.149885 5 O -1.262593 -1.115826 6 O -1.181348 -1.104569 7 O -1.177518 -1.111330 8 O -0.980863 -0.878873 9 O -0.896448 -0.848230 10 O -0.851731 -0.809988 11 O -0.840793 -0.752376 12 O -0.830164 -0.750620 13 O -0.688114 -0.625995 14 O -0.664500 -0.623218 15 O -0.652316 -0.622407 16 O -0.645572 -0.584418 17 O -0.628965 -0.648335 18 O -0.603583 -0.522810 19 O -0.581086 -0.571609 20 O -0.571042 -0.501506 21 O -0.561386 -0.517967 22 O -0.559635 -0.510835 23 O -0.558344 -0.512285 24 O -0.531284 -0.522426 25 O -0.509087 -0.507499 26 O -0.471980 -0.435927 27 O -0.466082 -0.502743 28 O -0.457134 -0.447525 29 O -0.449739 -0.445389 30 O -0.443867 -0.395120 31 O -0.436953 -0.440844 32 O -0.435802 -0.392852 33 O -0.400939 -0.398862 34 O -0.338459 -0.377768 35 V -0.047918 -0.298784 36 V -0.006919 -0.296377 37 V 0.042314 -0.226058 38 V 0.043681 -0.237864 39 V 0.054064 -0.244023 40 V 0.059059 -0.250550 41 V 0.074960 -0.269338 42 V 0.091434 -0.200865 43 V 0.123006 -0.257502 44 V 0.124075 -0.256362 45 V 0.130947 -0.290928 46 V 0.132550 -0.197218 47 V 0.137243 -0.301408 48 V 0.137566 -0.269994 49 V 0.143891 -0.289246 50 V 0.144285 -0.220081 51 V 0.145677 -0.226882 52 V 0.157029 -0.278770 53 V 0.162868 -0.288063 54 V 0.164978 -0.255081 55 V 0.170395 -0.226369 56 V 0.174656 -0.208082 57 V 0.184773 -0.110732 58 V 0.192196 -0.188197 59 V 0.192737 -0.167579 60 V 0.204166 -0.171984 61 V 0.215398 -0.078300 62 V 0.218152 -0.087728 Total kinetic energy from orbitals=-4.707642922120D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 53.049 -0.044 115.259 24.392 0.056 54.325 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007409972 -0.001081993 0.004746316 2 6 -0.000028790 -0.000200913 -0.000017364 3 6 -0.000028927 0.000201229 -0.000017305 4 6 -0.007410106 0.001068174 0.004747494 5 6 -0.002146192 0.000022537 0.001773473 6 6 -0.002146211 -0.000027062 0.001773971 7 1 0.000160420 0.000023157 -0.000125993 8 1 0.000324174 -0.000001361 0.000444177 9 1 -0.001132538 0.000129077 0.000742659 10 1 0.000324159 0.000000939 0.000444054 11 1 -0.001132557 -0.000131237 0.000742503 12 1 0.000160403 -0.000022799 -0.000126044 13 6 0.006516521 0.000173436 -0.005954498 14 1 0.000264462 0.000002932 -0.000178308 15 6 0.006517339 -0.000159363 -0.005955654 16 1 0.000264627 -0.000002509 -0.000178536 17 6 0.003188073 0.000057630 -0.002259360 18 6 0.003188066 -0.000051430 -0.002259455 19 8 0.000205004 0.000146714 0.000494404 20 8 0.000206444 -0.000146924 0.000492110 21 8 0.000300675 -0.000000808 0.001456992 22 1 -0.000092539 -0.000057325 -0.000392881 23 1 -0.000092536 0.000057899 -0.000392757 ------------------------------------------------------------------- Cartesian Forces: Max 0.007410106 RMS 0.002306275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 68 Maximum DWI gradient std dev = 0.004333584 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.91787 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.622295 -1.400168 0.247114 2 6 0 -2.358580 -0.722932 -0.656282 3 6 0 -2.359190 0.721997 -0.655087 4 6 0 -1.623459 1.398363 0.249410 5 6 0 -1.060054 0.759446 1.464012 6 6 0 -1.059473 -0.762776 1.462786 7 1 0 -2.891968 -1.234364 -1.471215 8 1 0 -1.681826 -1.123577 2.331019 9 1 0 -1.482967 2.488830 0.178731 10 1 0 -1.682605 1.118373 2.332879 11 1 0 -1.480877 -2.490398 0.174640 12 1 0 -2.893028 1.234325 -1.469162 13 6 0 0.388645 -0.676281 -1.242679 14 1 0 -0.171596 -1.379145 -1.859822 15 6 0 0.388081 0.678603 -1.241625 16 1 0 -0.172764 1.381960 -1.857657 17 6 0 1.411609 -1.136860 -0.255749 18 6 0 1.410703 1.138495 -0.254024 19 8 0 1.816709 2.223890 0.120814 20 8 0 1.818431 -2.222499 0.117492 21 8 0 2.016685 0.000623 0.318438 22 1 0 -0.018885 1.139573 1.654853 23 1 0 -0.018031 -1.142413 1.653105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347919 0.000000 3 C 2.420860 1.444929 0.000000 4 C 2.798533 2.420862 1.347919 0.000000 5 C 2.541828 2.894695 2.485908 1.483542 0.000000 6 C 1.483542 2.485903 2.894685 2.541827 1.522223 7 H 2.142945 1.100083 2.185696 3.391300 3.993337 8 H 2.103024 3.089091 3.575164 3.270579 2.164273 9 H 3.892094 3.432107 2.141196 1.101750 2.195808 10 H 3.270642 3.575251 3.089146 2.103030 1.127532 11 H 1.101749 2.141198 3.432107 3.892092 3.521513 12 H 3.391301 2.185695 1.100083 2.142944 3.491249 13 C 2.605260 2.809499 3.138637 3.252544 3.389132 14 H 2.558154 2.581090 3.263702 3.777740 4.051025 15 C 3.252576 3.138642 2.809521 2.605290 3.069870 16 H 3.777756 3.263689 2.581121 2.558226 3.494036 17 C 3.086548 3.813933 4.223001 3.986750 3.558464 18 C 3.986858 4.223058 3.813976 3.086603 3.033144 19 O 4.997650 5.169204 4.505090 3.540168 3.496361 20 O 3.540004 4.504981 5.169086 4.997465 4.357842 21 O 3.899933 4.540545 4.540529 3.899883 3.369639 22 H 3.317068 3.779476 3.314698 2.148697 1.124699 23 H 2.148701 3.314725 3.779524 3.317123 2.176841 6 7 8 9 10 6 C 0.000000 7 H 3.491245 0.000000 8 H 1.127533 3.991704 0.000000 9 H 3.521518 4.309267 4.209677 0.000000 10 H 2.164272 4.633471 2.241951 2.560930 0.000000 11 H 2.195809 2.505521 2.560967 4.979230 4.209740 12 H 3.993327 2.468690 4.633368 2.505516 3.991752 13 C 3.069864 3.335583 4.154304 3.942241 4.505049 14 H 3.493989 2.751800 4.461980 4.564715 5.108765 15 C 3.389222 3.804061 4.505126 2.965663 4.154301 16 H 4.051109 3.793226 5.108815 2.662456 4.462027 17 C 3.033075 4.472990 4.032478 4.659717 4.621820 18 C 3.558657 5.062114 4.622029 3.222423 4.032496 19 O 4.358152 6.055222 5.322621 3.310802 4.284927 20 O 3.496132 5.068359 4.284755 5.753225 5.322275 21 O 3.369727 5.368698 4.358129 4.296307 4.357990 22 H 2.176843 4.864410 2.888671 2.478501 1.796700 23 H 1.124699 4.246098 1.796701 4.183987 2.888607 11 12 13 14 15 11 H 0.000000 12 H 4.309271 0.000000 13 C 2.965624 3.804089 0.000000 14 H 2.662356 3.793288 1.090300 0.000000 15 C 3.942256 3.335608 1.354884 2.220300 0.000000 16 H 4.564707 2.751829 2.220300 2.761106 1.090300 17 C 3.222386 5.062093 1.494194 2.266779 2.305529 18 C 4.659813 4.473014 2.305527 3.379463 1.494193 19 O 5.753389 5.068421 3.508486 4.567071 2.507016 20 O 3.310661 6.055160 2.507019 2.929373 3.508489 21 O 4.296371 5.368688 2.354951 3.381885 2.354952 22 H 4.183914 4.246075 3.443704 4.326685 2.961031 23 H 2.478475 4.864468 2.961120 3.524242 3.443907 16 17 18 19 20 16 H 0.000000 17 C 3.379467 0.000000 18 C 2.266778 2.275356 0.000000 19 O 2.929368 3.405957 1.217960 0.000000 20 O 4.567077 1.217960 3.405958 4.446391 0.000000 21 O 3.381887 1.410558 1.410560 2.240973 2.240972 22 H 3.524225 3.298311 2.384855 2.626486 4.128285 23 H 4.326876 2.384874 3.298631 4.128703 2.626269 21 22 23 21 O 0.000000 22 H 2.688263 0.000000 23 H 2.688483 2.281987 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1767574 0.8358532 0.6550539 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.5929866511 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000235 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. 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) = -0.755998213190E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9984 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 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= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.12D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.41D-05 Max=8.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.16D-06 Max=3.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.41D-07 Max=6.87D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.23D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=2.01D-08 Max=2.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.55D-09 Max=3.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.56039 -1.45702 -1.44254 -1.38483 -1.26372 Alpha occ. eigenvalues -- -1.18081 -1.17712 -0.98127 -0.89639 -0.85109 Alpha occ. eigenvalues -- -0.84115 -0.83076 -0.68833 -0.66426 -0.65217 Alpha occ. eigenvalues -- -0.64590 -0.62818 -0.60407 -0.58098 -0.57076 Alpha occ. eigenvalues -- -0.56157 -0.55989 -0.55896 -0.53102 -0.50853 Alpha occ. eigenvalues -- -0.47199 -0.46627 -0.45643 -0.44923 -0.44419 Alpha occ. eigenvalues -- -0.43665 -0.43618 -0.40281 -0.33836 Alpha virt. eigenvalues -- -0.04831 -0.00623 0.04201 0.04370 0.05351 Alpha virt. eigenvalues -- 0.05947 0.07440 0.09099 0.12350 0.12432 Alpha virt. eigenvalues -- 0.13132 0.13215 0.13725 0.13769 0.14431 Alpha virt. eigenvalues -- 0.14437 0.14558 0.15741 0.16319 0.16537 Alpha virt. eigenvalues -- 0.17088 0.17517 0.18437 0.19290 0.19332 Alpha virt. eigenvalues -- 0.20471 0.21501 0.21773 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.56039 -1.45702 -1.44254 -1.38483 -1.26372 1 1 C 1S 0.08917 -0.01778 0.35917 0.04917 0.06531 2 1PX 0.00871 -0.00543 -0.01926 -0.00463 -0.01533 3 1PY 0.02517 0.00017 0.10253 0.01159 0.01858 4 1PZ -0.00291 0.00039 -0.00458 0.00357 0.02950 5 2 C 1S 0.07884 -0.00671 0.36627 0.04686 0.04555 6 1PX 0.02166 -0.00318 0.06432 0.00494 -0.00621 7 1PY 0.00968 0.00394 0.04686 0.00522 0.00481 8 1PZ 0.01542 -0.00173 0.07605 0.01210 0.02643 9 3 C 1S 0.07884 0.00665 0.36627 0.04686 0.04556 10 1PX 0.02167 0.00316 0.06436 0.00494 -0.00621 11 1PY -0.00968 0.00395 -0.04693 -0.00523 -0.00485 12 1PZ 0.01540 0.00172 0.07597 0.01209 0.02642 13 4 C 1S 0.08917 0.01771 0.35917 0.04917 0.06531 14 1PX 0.00873 0.00543 -0.01917 -0.00462 -0.01532 15 1PY -0.02516 0.00020 -0.10254 -0.01160 -0.01864 16 1PZ -0.00296 -0.00039 -0.00475 0.00355 0.02947 17 5 C 1S 0.09038 0.01295 0.33025 0.05015 0.11869 18 1PX 0.00319 0.00364 -0.03868 -0.00666 -0.01459 19 1PY -0.01158 0.00674 -0.04537 -0.00523 -0.01927 20 1PZ -0.02253 -0.00397 -0.07215 -0.00749 -0.00241 21 6 C 1S 0.09038 -0.01302 0.33024 0.05016 0.11869 22 1PX 0.00318 -0.00364 -0.03871 -0.00666 -0.01460 23 1PY 0.01162 0.00672 0.04545 0.00523 0.01927 24 1PZ -0.02251 0.00399 -0.07207 -0.00748 -0.00238 25 7 H 1S 0.02024 -0.00226 0.09636 0.01223 0.00874 26 8 H 1S 0.02471 -0.00361 0.10290 0.01703 0.04425 27 9 H 1S 0.02646 0.00890 0.09534 0.01472 0.01386 28 10 H 1S 0.02471 0.00359 0.10290 0.01703 0.04425 29 11 H 1S 0.02646 -0.00892 0.09534 0.01472 0.01386 30 12 H 1S 0.02024 0.00224 0.09636 0.01223 0.00874 31 13 C 1S 0.27202 -0.06320 0.06076 -0.12192 -0.49633 32 1PX 0.06070 -0.02793 -0.04224 -0.01966 -0.02000 33 1PY 0.05737 0.04463 0.01655 -0.06648 -0.12966 34 1PZ 0.06708 -0.02729 0.00096 -0.01263 -0.00652 35 14 H 1S 0.06621 -0.02453 0.03533 -0.01983 -0.14833 36 15 C 1S 0.27201 0.06319 0.06077 -0.12192 -0.49633 37 1PX 0.06075 0.02790 -0.04222 -0.01971 -0.02011 38 1PY -0.05742 0.04461 -0.01658 0.06648 0.12965 39 1PZ 0.06699 0.02736 0.00094 -0.01253 -0.00631 40 16 H 1S 0.06621 0.02452 0.03533 -0.01983 -0.14833 41 17 C 1S 0.39364 -0.33309 -0.09626 0.06276 -0.06587 42 1PX 0.02728 -0.06682 -0.05411 0.04168 0.15104 43 1PY 0.07139 0.17866 0.01537 -0.29494 0.02302 44 1PZ 0.02968 -0.06210 -0.03149 0.04099 0.15171 45 18 C 1S 0.39364 0.33312 -0.09620 0.06276 -0.06587 46 1PX 0.02734 0.06670 -0.05408 0.04145 0.15106 47 1PY -0.07141 0.17862 -0.01533 0.29491 -0.02313 48 1PZ 0.02956 0.06236 -0.03149 0.04143 0.15168 49 19 O 1S 0.24182 0.54722 -0.13974 0.51494 0.04282 50 1PX -0.03284 -0.06175 0.00751 -0.05239 0.02531 51 1PY -0.10349 -0.16127 0.04484 -0.10485 -0.01897 52 1PZ -0.02871 -0.05639 0.01268 -0.04710 0.02700 53 20 O 1S 0.24183 -0.54720 -0.13985 0.51493 0.04282 54 1PX -0.03292 0.06187 0.00756 -0.05246 0.02530 55 1PY 0.10351 -0.16129 -0.04489 0.10488 0.01895 56 1PZ -0.02856 0.05615 0.01262 -0.04695 0.02703 57 21 O 1S 0.52245 0.00002 -0.17668 -0.42437 0.51663 58 1PX -0.11651 -0.00005 0.01768 0.07706 0.00000 59 1PY 0.00003 0.12007 0.00000 -0.00003 0.00000 60 1PZ -0.10784 0.00009 0.02576 0.07412 0.00482 61 22 H 1S 0.04559 0.01681 0.09359 0.01664 0.03496 62 23 H 1S 0.04559 -0.01683 0.09359 0.01665 0.03496 6 7 8 9 10 O O O O O Eigenvalues -- -1.18081 -1.17712 -0.98127 -0.89639 -0.85109 1 1 C 1S 0.48940 -0.03871 -0.06166 -0.01868 0.39114 2 1PX -0.02175 0.11127 0.03085 0.15782 0.02081 3 1PY 0.01896 -0.01756 -0.00435 -0.00931 -0.11932 4 1PZ -0.01278 0.17748 -0.00504 0.26710 -0.00162 5 2 C 1S 0.27161 -0.41298 -0.04714 -0.30087 -0.22457 6 1PX 0.06893 0.00086 -0.00028 -0.01719 0.13835 7 1PY -0.15643 -0.07853 0.02699 0.16728 -0.23802 8 1PZ 0.08041 0.01898 -0.01786 0.00489 0.16687 9 3 C 1S -0.27154 -0.41303 0.04714 0.30087 -0.22455 10 1PX -0.06880 0.00078 0.00026 0.01705 0.13815 11 1PY -0.15636 0.07848 0.02696 0.16730 0.23786 12 1PZ -0.08067 0.01910 0.01791 -0.00461 0.16726 13 4 C 1S -0.48939 -0.03879 0.06166 0.01868 0.39114 14 1PX 0.02171 0.11126 -0.03084 -0.15782 0.02070 15 1PY 0.01895 0.01736 -0.00438 -0.00901 0.11934 16 1PZ 0.01278 0.17751 0.00503 -0.26711 -0.00143 17 5 C 1S -0.24133 0.43236 0.02328 -0.38112 -0.16426 18 1PX 0.03798 0.02352 -0.01819 -0.00887 -0.07002 19 1PY -0.12284 -0.08399 0.01215 -0.18151 0.16964 20 1PZ 0.07956 0.03597 -0.00520 -0.00904 -0.16749 21 6 C 1S 0.24126 0.43240 -0.02329 0.38112 -0.16425 22 1PX -0.03788 0.02345 0.01818 0.00901 -0.06987 23 1PY -0.12276 0.08393 0.01216 -0.18152 -0.16943 24 1PZ -0.07976 0.03609 0.00521 0.00875 -0.16777 25 7 H 1S 0.09573 -0.15023 -0.01756 -0.16110 -0.13949 26 8 H 1S 0.09001 0.15766 -0.01389 0.18092 -0.08601 27 9 H 1S -0.17985 -0.00559 0.01738 0.00011 0.22905 28 10 H 1S -0.09004 0.15765 0.01388 -0.18092 -0.08601 29 11 H 1S 0.17985 -0.00556 -0.01738 -0.00012 0.22905 30 12 H 1S -0.09570 -0.15025 0.01756 0.16110 -0.13948 31 13 C 1S 0.05935 0.03268 0.32811 -0.05570 -0.00047 32 1PX -0.01318 0.02052 0.07532 0.01111 -0.02680 33 1PY -0.03527 0.01006 -0.18423 0.03420 -0.02030 34 1PZ 0.01275 0.01590 0.06545 0.01168 0.00137 35 14 H 1S 0.04368 -0.00725 0.15207 -0.05043 0.01739 36 15 C 1S -0.05936 0.03267 -0.32811 0.05570 -0.00052 37 1PX 0.01321 0.02053 -0.07517 -0.01113 -0.02681 38 1PY -0.03523 -0.01007 -0.18419 0.03421 0.02025 39 1PZ -0.01281 0.01588 -0.06573 -0.01163 0.00141 40 16 H 1S -0.04367 -0.00725 -0.15207 0.05043 0.01735 41 17 C 1S 0.02313 0.01251 0.37955 0.01330 -0.01789 42 1PX -0.03119 -0.03271 -0.08839 0.01419 0.00025 43 1PY 0.01475 0.00334 0.11490 0.01608 -0.00897 44 1PZ -0.01215 -0.01003 -0.08680 0.03978 0.00332 45 18 C 1S -0.02313 0.01251 -0.37955 -0.01330 -0.01785 46 1PX 0.03119 -0.03270 0.08831 -0.01420 0.00028 47 1PY 0.01475 -0.00335 0.11484 0.01613 0.00894 48 1PZ 0.01217 -0.01003 0.08696 -0.03976 0.00338 49 19 O 1S 0.05096 -0.02521 0.30580 0.02141 0.00639 50 1PX 0.00753 -0.00804 0.05230 0.00144 -0.00056 51 1PY -0.00356 0.00310 0.10134 0.01715 0.00708 52 1PZ -0.00063 0.00178 0.05048 -0.01713 0.00029 53 20 O 1S -0.05097 -0.02522 -0.30580 -0.02141 0.00642 54 1PX -0.00753 -0.00804 -0.05237 -0.00146 -0.00056 55 1PY -0.00356 -0.00311 0.10137 0.01713 -0.00711 56 1PZ 0.00063 0.00178 -0.05033 0.01716 0.00027 57 21 O 1S 0.00001 -0.07874 0.00000 0.00000 0.03318 58 1PX 0.00000 -0.01216 0.00010 0.00002 0.01930 59 1PY -0.00511 -0.00001 -0.25955 -0.05270 0.00005 60 1PZ -0.00001 0.00419 -0.00020 -0.00004 0.01196 61 22 H 1S -0.08829 0.16361 -0.00711 -0.18899 -0.08655 62 23 H 1S 0.08826 0.16363 0.00711 0.18899 -0.08655 11 12 13 14 15 O O O O O Eigenvalues -- -0.84115 -0.83076 -0.68833 -0.66426 -0.65217 1 1 C 1S -0.02278 0.02837 -0.01415 -0.00794 -0.02931 2 1PX 0.04918 -0.01491 0.03734 -0.07267 0.03689 3 1PY -0.00789 -0.00932 -0.07050 0.18927 0.27879 4 1PZ 0.02657 0.00168 -0.03001 0.05446 -0.00439 5 2 C 1S -0.06723 0.02311 -0.00057 -0.02219 -0.02838 6 1PX 0.00647 -0.01976 -0.00817 0.06357 0.17199 7 1PY 0.03738 -0.00546 -0.03325 0.09032 0.17455 8 1PZ -0.01132 0.01980 -0.08510 0.17930 0.18991 9 3 C 1S 0.06727 0.02310 -0.00057 -0.02221 -0.02837 10 1PX -0.00653 -0.01976 -0.00820 0.06365 0.17214 11 1PY 0.03732 0.00541 0.03338 -0.09057 -0.17472 12 1PZ 0.01135 0.01981 -0.08504 0.17916 0.18961 13 4 C 1S 0.02271 0.02836 -0.01415 -0.00792 -0.02933 14 1PX -0.04917 -0.01492 0.03728 -0.07250 0.03712 15 1PY -0.00791 0.00930 0.07058 -0.18940 -0.27876 16 1PZ -0.02658 0.00170 -0.02989 0.05417 -0.00485 17 5 C 1S -0.03417 -0.02633 0.00851 0.01141 -0.03101 18 1PX -0.00521 0.00621 0.05864 -0.19762 0.01473 19 1PY -0.01664 0.02018 0.02168 -0.09454 -0.10761 20 1PZ -0.00035 -0.01658 0.04158 -0.05181 -0.19696 21 6 C 1S 0.03420 -0.02633 0.00850 0.01142 -0.03102 22 1PX 0.00524 0.00622 0.05866 -0.19769 0.01463 23 1PY -0.01661 -0.02014 -0.02170 0.09447 0.10795 24 1PZ 0.00035 -0.01662 0.04154 -0.05165 -0.19679 25 7 H 1S -0.03357 0.00702 0.05379 -0.14412 -0.21575 26 8 H 1S 0.01522 -0.01612 0.00871 0.02811 -0.14844 27 9 H 1S -0.00118 0.01597 0.04525 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0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.80320 47 1PY 0.00000 0.84086 48 1PZ 0.00000 0.00000 0.79849 49 19 O 1S 0.00000 0.00000 0.00000 1.91017 50 1PX 0.00000 0.00000 0.00000 0.00000 1.54894 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.24681 52 1PZ 0.00000 1.53509 53 20 O 1S 0.00000 0.00000 1.91017 54 1PX 0.00000 0.00000 0.00000 1.54858 55 1PY 0.00000 0.00000 0.00000 0.00000 1.24654 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.53571 57 21 O 1S 0.00000 1.88453 58 1PX 0.00000 0.00000 1.57788 59 1PY 0.00000 0.00000 0.00000 1.19106 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.60762 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90207 62 23 H 1S 0.00000 0.90207 Gross orbital populations: 1 1 1 C 1S 1.23590 2 1PX 0.96583 3 1PY 0.99866 4 1PZ 0.95180 5 2 C 1S 1.21802 6 1PX 0.99132 7 1PY 0.93831 8 1PZ 1.00294 9 3 C 1S 1.21802 10 1PX 0.99135 11 1PY 0.93834 12 1PZ 1.00287 13 4 C 1S 1.23590 14 1PX 0.96584 15 1PY 0.99868 16 1PZ 0.95179 17 5 C 1S 1.21043 18 1PX 1.02178 19 1PY 0.94361 20 1PZ 0.96841 21 6 C 1S 1.21043 22 1PX 1.02181 23 1PY 0.94368 24 1PZ 0.96832 25 7 H 1S 0.86778 26 8 H 1S 0.89879 27 9 H 1S 0.86634 28 10 H 1S 0.89879 29 11 H 1S 0.86634 30 12 H 1S 0.86778 31 13 C 1S 1.24608 32 1PX 0.96908 33 1PY 0.95854 34 1PZ 0.98210 35 14 H 1S 0.80993 36 15 C 1S 1.24608 37 1PX 0.96913 38 1PY 0.95861 39 1PZ 0.98199 40 16 H 1S 0.80993 41 17 C 1S 1.23819 42 1PX 0.80325 43 1PY 0.84091 44 1PZ 0.79839 45 18 C 1S 1.23819 46 1PX 0.80320 47 1PY 0.84086 48 1PZ 0.79849 49 19 O 1S 1.91017 50 1PX 1.54894 51 1PY 1.24681 52 1PZ 1.53509 53 20 O 1S 1.91017 54 1PX 1.54858 55 1PY 1.24654 56 1PZ 1.53571 57 21 O 1S 1.88453 58 1PX 1.57788 59 1PY 1.19106 60 1PZ 1.60762 61 22 H 1S 0.90207 62 23 H 1S 0.90207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152199 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150578 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150576 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152200 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144234 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144237 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867775 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.898787 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866338 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898786 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866337 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867775 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.155796 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.809926 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.155800 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.809926 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.680736 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.680738 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.241009 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.241012 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.261098 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902070 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902066 Mulliken charges: 1 1 C -0.152199 2 C -0.150578 3 C -0.150576 4 C -0.152200 5 C -0.144234 6 C -0.144237 7 H 0.132225 8 H 0.101213 9 H 0.133662 10 H 0.101214 11 H 0.133663 12 H 0.132225 13 C -0.155796 14 H 0.190074 15 C -0.155800 16 H 0.190074 17 C 0.319264 18 C 0.319262 19 O -0.241009 20 O -0.241012 21 O -0.261098 22 H 0.097930 23 H 0.097934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018536 2 C -0.018353 3 C -0.018351 4 C -0.018538 5 C 0.054909 6 C 0.054910 13 C 0.034277 15 C 0.034274 17 C 0.319264 18 C 0.319262 19 O -0.241009 20 O -0.241012 21 O -0.261098 APT charges: 1 1 C -0.152199 2 C -0.150578 3 C -0.150576 4 C -0.152200 5 C -0.144234 6 C -0.144237 7 H 0.132225 8 H 0.101213 9 H 0.133662 10 H 0.101214 11 H 0.133663 12 H 0.132225 13 C -0.155796 14 H 0.190074 15 C -0.155800 16 H 0.190074 17 C 0.319264 18 C 0.319262 19 O -0.241009 20 O -0.241012 21 O -0.261098 22 H 0.097930 23 H 0.097934 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018536 2 C -0.018353 3 C -0.018351 4 C -0.018538 5 C 0.054909 6 C 0.054910 13 C 0.034277 15 C 0.034274 17 C 0.319264 18 C 0.319262 19 O -0.241009 20 O -0.241012 21 O -0.261098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6672 Y= 0.0003 Z= -2.4197 Tot= 4.3935 N-N= 4.655929866511D+02 E-N=-8.332233192062D+02 KE=-4.706622850426D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.560389 -1.353449 2 O -1.457019 -1.216589 3 O -1.442541 -1.336673 4 O -1.384827 -1.149906 5 O -1.263721 -1.115739 6 O -1.180808 -1.104205 7 O -1.177117 -1.111348 8 O -0.981270 -0.878761 9 O -0.896386 -0.848258 10 O -0.851094 -0.809639 11 O -0.841148 -0.752259 12 O -0.830760 -0.750513 13 O -0.688327 -0.625330 14 O -0.664263 -0.622168 15 O -0.652169 -0.623036 16 O -0.645896 -0.584123 17 O -0.628185 -0.648064 18 O -0.604072 -0.522623 19 O -0.580983 -0.572323 20 O -0.570761 -0.501179 21 O -0.561567 -0.517091 22 O -0.559888 -0.510857 23 O -0.558963 -0.512533 24 O -0.531017 -0.522583 25 O -0.508530 -0.507243 26 O -0.471992 -0.433677 27 O -0.466271 -0.503066 28 O -0.456425 -0.448212 29 O -0.449227 -0.445208 30 O -0.444192 -0.395193 31 O -0.436653 -0.440732 32 O -0.436185 -0.392742 33 O -0.402810 -0.400153 34 O -0.338356 -0.377637 35 V -0.048309 -0.298836 36 V -0.006226 -0.296229 37 V 0.042005 -0.225621 38 V 0.043700 -0.236618 39 V 0.053507 -0.244270 40 V 0.059468 -0.251028 41 V 0.074397 -0.269438 42 V 0.090992 -0.200614 43 V 0.123498 -0.256766 44 V 0.124316 -0.256009 45 V 0.131317 -0.291430 46 V 0.132149 -0.196800 47 V 0.137247 -0.269961 48 V 0.137691 -0.301472 49 V 0.144305 -0.289213 50 V 0.144367 -0.224865 51 V 0.145584 -0.221734 52 V 0.157413 -0.278745 53 V 0.163187 -0.287755 54 V 0.165371 -0.255416 55 V 0.170883 -0.226064 56 V 0.175173 -0.207996 57 V 0.184374 -0.110556 58 V 0.192900 -0.187407 59 V 0.193316 -0.167471 60 V 0.204715 -0.171398 61 V 0.215012 -0.078197 62 V 0.217729 -0.087653 Total kinetic energy from orbitals=-4.706622850426D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.682 -0.044 115.099 24.627 0.056 54.770 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006701700 -0.000855122 0.004276916 2 6 -0.000079626 -0.000156070 0.000025323 3 6 -0.000079668 0.000156234 0.000025303 4 6 -0.006701804 0.000842695 0.004277843 5 6 -0.002190743 0.000019476 0.001731027 6 6 -0.002190791 -0.000023937 0.001731442 7 1 0.000132692 0.000016587 -0.000100807 8 1 0.000260830 -0.000003652 0.000392503 9 1 -0.001033804 0.000090861 0.000673944 10 1 0.000260829 0.000003263 0.000392407 11 1 -0.001033831 -0.000092820 0.000673841 12 1 0.000132694 -0.000016298 -0.000100859 13 6 0.005946102 0.000132021 -0.005325189 14 1 0.000287094 0.000006796 -0.000211079 15 6 0.005946874 -0.000119353 -0.005326254 16 1 0.000287256 -0.000006295 -0.000211305 17 6 0.002928752 0.000035993 -0.002053027 18 6 0.002928753 -0.000030338 -0.002053141 19 8 0.000360106 0.000091049 0.000386398 20 8 0.000361524 -0.000091051 0.000384318 21 8 0.000408923 -0.000000496 0.001080562 22 1 -0.000115230 -0.000051638 -0.000335141 23 1 -0.000115233 0.000052095 -0.000335023 ------------------------------------------------------------------- Cartesian Forces: Max 0.006701804 RMS 0.002094046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000334 at pt 68 Maximum DWI gradient std dev = 0.004537284 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.18318 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636845 -1.401862 0.256420 2 6 0 -2.358866 -0.723246 -0.656228 3 6 0 -2.359476 0.722312 -0.655034 4 6 0 -1.638009 1.400030 0.258719 5 6 0 -1.065100 0.759416 1.467858 6 6 0 -1.064520 -0.762756 1.466634 7 1 0 -2.888761 -1.234027 -1.473870 8 1 0 -1.676240 -1.124037 2.341998 9 1 0 -1.509465 2.492498 0.196020 10 1 0 -1.677019 1.118820 2.343855 11 1 0 -1.507375 -2.494116 0.191924 12 1 0 -2.889821 1.233995 -1.471819 13 6 0 0.401638 -0.675894 -1.254222 14 1 0 -0.164013 -1.379227 -1.865868 15 6 0 0.401076 0.678243 -1.253171 16 1 0 -0.165176 1.382055 -1.863708 17 6 0 1.417977 -1.136759 -0.260219 18 6 0 1.417072 1.138407 -0.258494 19 8 0 1.817469 2.224056 0.121407 20 8 0 1.819193 -2.222664 0.118082 21 8 0 2.017513 0.000623 0.320034 22 1 0 -0.021209 1.138536 1.646657 23 1 0 -0.020355 -1.141365 1.644912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347130 0.000000 3 C 2.421788 1.445559 0.000000 4 C 2.801893 2.421789 1.347130 0.000000 5 C 2.542754 2.895490 2.486656 1.483452 0.000000 6 C 1.483452 2.486651 2.895481 2.542753 1.522173 7 H 2.142281 1.100102 2.185840 3.391828 3.994161 8 H 2.104370 3.100963 3.585807 3.272984 2.164488 9 H 3.896910 3.433485 2.140180 1.101790 2.195132 10 H 3.273047 3.585892 3.101016 2.104375 1.127380 11 H 1.101790 2.140182 3.433485 3.896909 3.522653 12 H 3.391829 2.185840 1.100102 2.142279 3.492354 13 C 2.639031 2.824929 3.152421 3.280032 3.408982 14 H 2.583381 2.590544 3.271489 3.796156 4.061956 15 C 3.280065 3.152427 2.824953 2.639063 3.091967 16 H 3.796176 3.271479 2.590580 2.583458 3.506691 17 C 3.109524 3.819995 4.228614 4.005452 3.570351 18 C 4.005560 4.228670 3.820039 3.109578 3.047147 19 O 5.009770 5.170404 4.506103 3.555025 3.502471 20 O 3.554864 4.505995 5.170287 5.009585 4.362780 21 O 3.914760 4.542000 4.541984 3.914708 3.375762 22 H 3.316122 3.772818 3.307343 2.146811 1.124905 23 H 2.146814 3.307371 3.772868 3.316177 2.176192 6 7 8 9 10 6 C 0.000000 7 H 3.492351 0.000000 8 H 1.127381 4.005391 0.000000 9 H 3.522657 4.310218 4.208605 0.000000 10 H 2.164486 4.645345 2.242857 2.555046 0.000000 11 H 2.195133 2.504181 2.555083 4.986616 4.208668 12 H 3.994152 2.468023 4.645244 2.504177 4.005437 13 C 3.091960 3.344620 4.177464 3.974195 4.526364 14 H 3.506639 2.756628 4.478626 4.588232 5.123592 15 C 3.409074 3.811629 4.526444 3.006966 4.177461 16 H 4.062045 3.796547 5.123648 2.698643 4.478678 17 C 3.047079 4.475534 4.043003 4.685037 4.631181 18 C 3.570544 5.064166 4.631391 3.256496 4.043019 19 O 4.363088 6.054076 5.324166 3.338580 4.286289 20 O 3.502246 5.067203 4.286122 5.772243 5.323822 21 O 3.375850 5.367865 4.358555 4.320230 4.358415 22 H 2.176194 4.856913 2.888228 2.480416 1.796715 23 H 1.124904 4.238295 1.796715 4.185893 2.888165 11 12 13 14 15 11 H 0.000000 12 H 4.310222 0.000000 13 C 3.006925 3.811657 0.000000 14 H 2.698538 3.796608 1.090298 0.000000 15 C 3.974210 3.344648 1.354137 2.219889 0.000000 16 H 4.588227 2.756662 2.219889 2.761283 1.090298 17 C 3.256461 5.064146 1.494451 2.267067 2.305271 18 C 4.685134 4.475558 2.305269 3.379639 1.494450 19 O 5.772408 5.067264 3.508081 4.567184 2.507023 20 O 3.338442 6.054015 2.507026 2.929258 3.508084 21 O 4.320297 5.367855 2.355208 3.382485 2.355209 22 H 4.185821 4.238271 3.447616 4.324044 2.966344 23 H 2.480390 4.856973 2.966432 3.521760 3.447820 16 17 18 19 20 16 H 0.000000 17 C 3.379642 0.000000 18 C 2.267066 2.275166 0.000000 19 O 2.929254 3.405922 1.217898 0.000000 20 O 4.567189 1.217898 3.405923 4.446722 0.000000 21 O 3.382487 1.410593 1.410594 2.241233 2.241232 22 H 3.521746 3.299151 2.387101 2.624019 4.125687 23 H 4.324239 2.387120 3.299471 4.126102 2.623805 21 22 23 21 O 0.000000 22 H 2.685360 0.000000 23 H 2.685580 2.279902 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1731243 0.8309049 0.6528577 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.0684016545 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000249 0.000000 0.000219 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. 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) = -0.769605220907E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9984 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 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= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.10D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.68D-04 Max=4.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.36D-05 Max=8.14D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=3.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.26D-07 Max=6.39D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.18D-07 Max=1.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.95D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.89D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.56022 -1.45736 -1.44148 -1.38532 -1.26476 Alpha occ. eigenvalues -- -1.18026 -1.17674 -0.98166 -0.89628 -0.85051 Alpha occ. eigenvalues -- -0.84148 -0.83130 -0.68852 -0.66401 -0.65203 Alpha occ. eigenvalues -- -0.64621 -0.62745 -0.60451 -0.58089 -0.57045 Alpha occ. eigenvalues -- -0.56172 -0.56012 -0.55955 -0.53073 -0.50801 Alpha occ. eigenvalues -- -0.47204 -0.46645 -0.45571 -0.44874 -0.44448 Alpha occ. eigenvalues -- -0.43653 -0.43635 -0.40455 -0.33823 Alpha virt. eigenvalues -- -0.04868 -0.00557 0.04171 0.04362 0.05302 Alpha virt. eigenvalues -- 0.05993 0.07391 0.09059 0.12397 0.12456 Alpha virt. eigenvalues -- 0.13167 0.13177 0.13695 0.13812 0.14429 Alpha virt. eigenvalues -- 0.14470 0.14568 0.15778 0.16349 0.16575 Alpha virt. eigenvalues -- 0.17134 0.17566 0.18401 0.19356 0.19386 Alpha virt. eigenvalues -- 0.20523 0.21466 0.21735 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.56022 -1.45736 -1.44148 -1.38532 -1.26476 1 1 C 1S 0.08516 -0.01699 0.36067 0.04848 0.06374 2 1PX 0.00854 -0.00520 -0.01805 -0.00426 -0.01402 3 1PY 0.02408 0.00014 0.10302 0.01153 0.01803 4 1PZ -0.00284 0.00035 -0.00521 0.00336 0.02806 5 2 C 1S 0.07554 -0.00646 0.36760 0.04597 0.04324 6 1PX 0.02061 -0.00304 0.06343 0.00474 -0.00619 7 1PY 0.00924 0.00380 0.04677 0.00508 0.00437 8 1PZ 0.01487 -0.00168 0.07717 0.01202 0.02578 9 3 C 1S 0.07554 0.00640 0.36760 0.04597 0.04325 10 1PX 0.02062 0.00303 0.06347 0.00474 -0.00619 11 1PY -0.00925 0.00380 -0.04684 -0.00509 -0.00441 12 1PZ 0.01485 0.00168 0.07710 0.01201 0.02577 13 4 C 1S 0.08515 0.01693 0.36067 0.04847 0.06375 14 1PX 0.00856 0.00521 -0.01796 -0.00425 -0.01400 15 1PY -0.02407 0.00016 -0.10303 -0.01154 -0.01809 16 1PZ -0.00288 -0.00035 -0.00538 0.00334 0.02803 17 5 C 1S 0.08703 0.01259 0.33225 0.04947 0.11449 18 1PX 0.00327 0.00359 -0.03894 -0.00652 -0.01402 19 1PY -0.01113 0.00654 -0.04555 -0.00517 -0.01851 20 1PZ -0.02153 -0.00382 -0.07218 -0.00739 -0.00247 21 6 C 1S 0.08703 -0.01265 0.33225 0.04947 0.11449 22 1PX 0.00326 -0.00359 -0.03898 -0.00652 -0.01404 23 1PY 0.01116 0.00652 0.04564 0.00518 0.01850 24 1PZ -0.02151 0.00384 -0.07211 -0.00739 -0.00244 25 7 H 1S 0.01944 -0.00218 0.09676 0.01197 0.00809 26 8 H 1S 0.02376 -0.00351 0.10333 0.01674 0.04256 27 9 H 1S 0.02517 0.00843 0.09581 0.01446 0.01387 28 10 H 1S 0.02376 0.00349 0.10333 0.01674 0.04256 29 11 H 1S 0.02517 -0.00845 0.09581 0.01446 0.01386 30 12 H 1S 0.01944 0.00217 0.09676 0.01197 0.00809 31 13 C 1S 0.27134 -0.06304 0.05925 -0.12321 -0.49690 32 1PX 0.06081 -0.02771 -0.04048 -0.01927 -0.01909 33 1PY 0.05735 0.04457 0.01625 -0.06682 -0.12993 34 1PZ 0.06750 -0.02748 0.00088 -0.01282 -0.00703 35 14 H 1S 0.06574 -0.02444 0.03450 -0.02028 -0.14851 36 15 C 1S 0.27134 0.06304 0.05926 -0.12321 -0.49690 37 1PX 0.06086 0.02769 -0.04046 -0.01932 -0.01920 38 1PY -0.05740 0.04455 -0.01628 0.06682 0.12993 39 1PZ 0.06741 0.02755 0.00086 -0.01271 -0.00683 40 16 H 1S 0.06573 0.02443 0.03450 -0.02028 -0.14851 41 17 C 1S 0.39457 -0.33304 -0.09236 0.06311 -0.06526 42 1PX 0.02734 -0.06592 -0.05209 0.04156 0.15023 43 1PY 0.07138 0.17876 0.01560 -0.29492 0.02358 44 1PZ 0.03049 -0.06300 -0.03080 0.04191 0.15289 45 18 C 1S 0.39457 0.33306 -0.09230 0.06311 -0.06526 46 1PX 0.02740 0.06580 -0.05207 0.04133 0.15025 47 1PY -0.07140 0.17872 -0.01556 0.29489 -0.02369 48 1PZ 0.03037 0.06327 -0.03081 0.04235 0.15285 49 19 O 1S 0.24299 0.54731 -0.13566 0.51548 0.04253 50 1PX -0.03248 -0.06092 0.00703 -0.05167 0.02524 51 1PY -0.10393 -0.16134 0.04333 -0.10515 -0.01903 52 1PZ -0.02918 -0.05714 0.01249 -0.04777 0.02713 53 20 O 1S 0.24300 -0.54729 -0.13576 0.51548 0.04252 54 1PX -0.03256 0.06104 0.00707 -0.05175 0.02523 55 1PY 0.10395 -0.16137 -0.04337 0.10518 0.01901 56 1PZ -0.02903 0.05690 0.01243 -0.04761 0.02716 57 21 O 1S 0.52447 0.00002 -0.16914 -0.42247 0.51886 58 1PX -0.11575 -0.00005 0.01635 0.07618 -0.00026 59 1PY 0.00004 0.12000 0.00000 -0.00003 0.00000 60 1PZ -0.10924 0.00009 0.02484 0.07476 0.00419 61 22 H 1S 0.04470 0.01668 0.09463 0.01649 0.03373 62 23 H 1S 0.04470 -0.01671 0.09463 0.01650 0.03372 6 7 8 9 10 O O O O O Eigenvalues -- -1.18026 -1.17674 -0.98166 -0.89628 -0.85051 1 1 C 1S 0.48981 -0.03887 -0.05950 -0.01861 0.39147 2 1PX -0.02084 0.11071 0.02897 0.15768 0.01936 3 1PY 0.01936 -0.01756 -0.00409 -0.00952 -0.11956 4 1PZ -0.01364 0.17797 -0.00444 0.26754 -0.00065 5 2 C 1S 0.27224 -0.41278 -0.04478 -0.30128 -0.22428 6 1PX 0.06773 0.00131 0.00003 -0.01622 0.13557 7 1PY -0.15679 -0.07816 0.02565 0.16750 -0.23854 8 1PZ 0.08150 0.01847 -0.01732 0.00402 0.16927 9 3 C 1S -0.27217 -0.41282 0.04478 0.30128 -0.22427 10 1PX -0.06760 0.00123 -0.00005 0.01607 0.13537 11 1PY -0.15672 0.07811 0.02563 0.16752 0.23838 12 1PZ -0.08176 0.01858 0.01736 -0.00374 0.16967 13 4 C 1S -0.48981 -0.03895 0.05950 0.01861 0.39147 14 1PX 0.02080 0.11070 -0.02896 -0.15768 0.01925 15 1PY 0.01935 0.01736 -0.00412 -0.00922 0.11958 16 1PZ 0.01365 0.17800 0.00443 -0.26755 -0.00046 17 5 C 1S -0.24142 0.43282 0.02181 -0.38096 -0.16441 18 1PX 0.03849 0.02347 -0.01762 -0.00867 -0.07199 19 1PY -0.12297 -0.08407 0.01144 -0.18153 0.17025 20 1PZ 0.07928 0.03612 -0.00498 -0.00909 -0.16673 21 6 C 1S 0.24135 0.43286 -0.02182 0.38096 -0.16440 22 1PX -0.03839 0.02340 0.01761 0.00881 -0.07185 23 1PY -0.12288 0.08401 0.01145 -0.18153 -0.17004 24 1PZ -0.07949 0.03625 0.00500 0.00880 -0.16701 25 7 H 1S 0.09591 -0.15022 -0.01654 -0.16120 -0.13960 26 8 H 1S 0.08993 0.15812 -0.01304 0.18110 -0.08595 27 9 H 1S -0.17991 -0.00565 0.01717 -0.00021 0.22919 28 10 H 1S -0.08996 0.15811 0.01304 -0.18110 -0.08595 29 11 H 1S 0.17991 -0.00562 -0.01716 0.00020 0.22919 30 12 H 1S -0.09589 -0.15023 0.01654 0.16120 -0.13959 31 13 C 1S 0.05641 0.03172 0.32865 -0.05470 -0.00159 32 1PX -0.01254 0.01978 0.07432 0.01073 -0.02186 33 1PY -0.03353 0.00982 -0.18471 0.03362 -0.01993 34 1PZ 0.01211 0.01530 0.06628 0.01119 0.00305 35 14 H 1S 0.04189 -0.00713 0.15255 -0.04938 0.01463 36 15 C 1S -0.05642 0.03171 -0.32865 0.05470 -0.00164 37 1PX 0.01256 0.01979 -0.07417 -0.01075 -0.02188 38 1PY -0.03350 -0.00983 -0.18466 0.03363 0.01987 39 1PZ -0.01216 0.01528 -0.06656 -0.01113 0.00309 40 16 H 1S -0.04188 -0.00714 -0.15255 0.04938 0.01459 41 17 C 1S 0.02214 0.01199 0.37967 0.01317 -0.01324 42 1PX -0.02975 -0.03173 -0.08806 0.01402 -0.00030 43 1PY 0.01422 0.00328 0.11493 0.01603 -0.00789 44 1PZ -0.01162 -0.00984 -0.08752 0.03947 0.00148 45 18 C 1S -0.02215 0.01199 -0.37967 -0.01317 -0.01321 46 1PX 0.02975 -0.03172 0.08797 -0.01403 -0.00026 47 1PY 0.01422 -0.00329 0.11487 0.01608 0.00786 48 1PZ 0.01164 -0.00984 0.08768 -0.03945 0.00154 49 19 O 1S 0.04896 -0.02471 0.30595 0.02124 0.00413 50 1PX 0.00730 -0.00789 0.05191 0.00144 -0.00105 51 1PY -0.00335 0.00301 0.10131 0.01708 0.00544 52 1PZ -0.00069 0.00181 0.05097 -0.01699 -0.00089 53 20 O 1S -0.04896 -0.02472 -0.30595 -0.02125 0.00416 54 1PX -0.00729 -0.00789 -0.05199 -0.00145 -0.00106 55 1PY -0.00335 -0.00302 0.10134 0.01706 -0.00548 56 1PZ 0.00068 0.00180 -0.05082 0.01701 -0.00091 57 21 O 1S 0.00001 -0.07664 0.00000 0.00000 0.02801 58 1PX 0.00000 -0.01199 0.00010 0.00002 0.01671 59 1PY -0.00508 -0.00001 -0.25938 -0.05250 0.00005 60 1PZ -0.00001 0.00421 -0.00020 -0.00004 0.00879 61 22 H 1S -0.08841 0.16365 -0.00754 -0.18867 -0.08655 62 23 H 1S 0.08839 0.16366 0.00754 0.18867 -0.08655 11 12 13 14 15 O O O O O Eigenvalues -- -0.84148 -0.83130 -0.68852 -0.66401 -0.65203 1 1 C 1S -0.02213 0.02304 -0.01314 -0.00794 -0.02871 2 1PX 0.04708 -0.01464 0.03550 -0.06976 0.03612 3 1PY -0.00737 -0.00723 -0.06647 0.18720 0.28190 4 1PZ 0.02717 0.00096 -0.02803 0.05378 -0.00458 5 2 C 1S -0.06500 0.02459 -0.00125 -0.02142 -0.02874 6 1PX 0.00642 -0.02063 -0.00580 0.06041 0.17244 7 1PY 0.03617 -0.00262 -0.03195 0.09054 0.17456 8 1PZ -0.01105 0.01757 -0.08042 0.17612 0.19546 9 3 C 1S 0.06505 0.02458 -0.00124 -0.02144 -0.02873 10 1PX -0.00648 -0.02063 -0.00583 0.06049 0.17259 11 1PY 0.03610 0.00257 0.03208 -0.09079 -0.17473 12 1PZ 0.01108 0.01757 -0.08037 0.17598 0.19516 13 4 C 1S 0.02205 0.02304 -0.01314 -0.00792 -0.02873 14 1PX -0.04708 -0.01464 0.03544 -0.06959 0.03636 15 1PY -0.00739 0.00722 0.06654 -0.18733 -0.28187 16 1PZ -0.02718 0.00097 -0.02792 0.05348 -0.00506 17 5 C 1S -0.03495 -0.02390 0.00757 0.01205 -0.03082 18 1PX -0.00476 0.00693 0.05589 -0.19543 0.01007 19 1PY -0.01699 0.01739 0.02102 -0.09405 -0.10877 20 1PZ -0.00048 -0.01412 0.03798 -0.05013 -0.19836 21 6 C 1S 0.03498 -0.02390 0.00756 0.01206 -0.03083 22 1PX 0.00479 0.00694 0.05591 -0.19549 0.00997 23 1PY -0.01695 -0.01736 -0.02103 0.09398 0.10910 24 1PZ 0.00049 -0.01415 0.03795 -0.04997 -0.19820 25 7 H 1S -0.03236 0.00798 0.05028 -0.14144 -0.21867 26 8 H 1S 0.01582 -0.01482 0.00780 0.02718 -0.14844 27 9 H 1S -0.00058 0.01270 0.04239 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0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.80209 47 1PY 0.00000 0.84093 48 1PZ 0.00000 0.00000 0.79978 49 19 O 1S 0.00000 0.00000 0.00000 1.91016 50 1PX 0.00000 0.00000 0.00000 0.00000 1.54629 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.24642 52 1PZ 0.00000 1.53742 53 20 O 1S 0.00000 0.00000 1.91016 54 1PX 0.00000 0.00000 0.00000 1.54594 55 1PY 0.00000 0.00000 0.00000 0.00000 1.24614 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.53805 57 21 O 1S 0.00000 1.88457 58 1PX 0.00000 0.00000 1.58304 59 1PY 0.00000 0.00000 0.00000 1.19108 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.60223 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90244 62 23 H 1S 0.00000 0.90243 Gross orbital populations: 1 1 1 C 1S 1.23556 2 1PX 0.96744 3 1PY 0.99835 4 1PZ 0.95150 5 2 C 1S 1.21784 6 1PX 0.99313 7 1PY 0.93822 8 1PZ 1.00171 9 3 C 1S 1.21784 10 1PX 0.99316 11 1PY 0.93825 12 1PZ 1.00164 13 4 C 1S 1.23556 14 1PX 0.96745 15 1PY 0.99836 16 1PZ 0.95148 17 5 C 1S 1.21031 18 1PX 1.02080 19 1PY 0.94352 20 1PZ 0.96936 21 6 C 1S 1.21031 22 1PX 1.02083 23 1PY 0.94358 24 1PZ 0.96927 25 7 H 1S 0.86809 26 8 H 1S 0.89897 27 9 H 1S 0.86672 28 10 H 1S 0.89897 29 11 H 1S 0.86672 30 12 H 1S 0.86809 31 13 C 1S 1.24620 32 1PX 0.96901 33 1PY 0.95869 34 1PZ 0.98076 35 14 H 1S 0.80956 36 15 C 1S 1.24620 37 1PX 0.96907 38 1PY 0.95876 39 1PZ 0.98064 40 16 H 1S 0.80956 41 17 C 1S 1.23827 42 1PX 0.80214 43 1PY 0.84098 44 1PZ 0.79969 45 18 C 1S 1.23827 46 1PX 0.80209 47 1PY 0.84093 48 1PZ 0.79978 49 19 O 1S 1.91016 50 1PX 1.54629 51 1PY 1.24642 52 1PZ 1.53742 53 20 O 1S 1.91016 54 1PX 1.54594 55 1PY 1.24614 56 1PZ 1.53805 57 21 O 1S 1.88457 58 1PX 1.58304 59 1PY 1.19108 60 1PZ 1.60223 61 22 H 1S 0.90244 62 23 H 1S 0.90243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152847 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150897 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150895 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152848 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143985 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143988 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.868094 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.898966 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866723 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898965 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866722 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868094 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.154663 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.809562 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.154666 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.809562 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.681077 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.681079 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.240287 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.240290 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.260922 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902436 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902432 Mulliken charges: 1 1 C -0.152847 2 C -0.150897 3 C -0.150895 4 C -0.152848 5 C -0.143985 6 C -0.143988 7 H 0.131906 8 H 0.101034 9 H 0.133277 10 H 0.101035 11 H 0.133278 12 H 0.131906 13 C -0.154663 14 H 0.190438 15 C -0.154666 16 H 0.190438 17 C 0.318923 18 C 0.318921 19 O -0.240287 20 O -0.240290 21 O -0.260922 22 H 0.097564 23 H 0.097568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019569 2 C -0.018991 3 C -0.018989 4 C -0.019571 5 C 0.054613 6 C 0.054614 13 C 0.035776 15 C 0.035773 17 C 0.318923 18 C 0.318921 19 O -0.240287 20 O -0.240290 21 O -0.260922 APT charges: 1 1 C -0.152847 2 C -0.150897 3 C -0.150895 4 C -0.152848 5 C -0.143985 6 C -0.143988 7 H 0.131906 8 H 0.101034 9 H 0.133277 10 H 0.101035 11 H 0.133278 12 H 0.131906 13 C -0.154663 14 H 0.190438 15 C -0.154666 16 H 0.190438 17 C 0.318923 18 C 0.318921 19 O -0.240287 20 O -0.240290 21 O -0.260922 22 H 0.097564 23 H 0.097568 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019569 2 C -0.018991 3 C -0.018989 4 C -0.019571 5 C 0.054613 6 C 0.054614 13 C 0.035776 15 C 0.035773 17 C 0.318923 18 C 0.318921 19 O -0.240287 20 O -0.240290 21 O -0.260922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6040 Y= 0.0004 Z= -2.4502 Tot= 4.3580 N-N= 4.650684016545D+02 E-N=-8.321855507733D+02 KE=-4.705587760246D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.560219 -1.351974 2 O -1.457363 -1.216440 3 O -1.441479 -1.336927 4 O -1.385319 -1.149904 5 O -1.264760 -1.115627 6 O -1.180265 -1.103833 7 O -1.176737 -1.111353 8 O -0.981660 -0.878657 9 O -0.896284 -0.848244 10 O -0.850506 -0.809307 11 O -0.841479 -0.752145 12 O -0.831295 -0.750395 13 O -0.688516 -0.624706 14 O -0.664006 -0.621084 15 O -0.652027 -0.623644 16 O -0.646207 -0.583924 17 O -0.627445 -0.647709 18 O -0.604514 -0.522445 19 O -0.580893 -0.573011 20 O -0.570454 -0.500915 21 O -0.561716 -0.516224 22 O -0.560121 -0.510900 23 O -0.559552 -0.512686 24 O -0.530730 -0.522688 25 O -0.508012 -0.506998 26 O -0.472042 -0.431838 27 O -0.466449 -0.503382 28 O -0.455715 -0.448450 29 O -0.448737 -0.445028 30 O -0.444485 -0.395351 31 O -0.436529 -0.392628 32 O -0.436349 -0.440619 33 O -0.404548 -0.401380 34 O -0.338235 -0.377520 35 V -0.048685 -0.298871 36 V -0.005573 -0.296069 37 V 0.041712 -0.225249 38 V 0.043621 -0.235675 39 V 0.053017 -0.244442 40 V 0.059926 -0.251341 41 V 0.073911 -0.269401 42 V 0.090591 -0.200371 43 V 0.123970 -0.256027 44 V 0.124562 -0.255648 45 V 0.131672 -0.291879 46 V 0.131775 -0.196361 47 V 0.136947 -0.269910 48 V 0.138121 -0.301503 49 V 0.144288 -0.229232 50 V 0.144696 -0.289185 51 V 0.145678 -0.217035 52 V 0.157779 -0.278686 53 V 0.163486 -0.287442 54 V 0.165754 -0.255727 55 V 0.171343 -0.225789 56 V 0.175660 -0.207896 57 V 0.184010 -0.110378 58 V 0.193557 -0.186686 59 V 0.193865 -0.167353 60 V 0.205232 -0.170855 61 V 0.214662 -0.078091 62 V 0.217351 -0.087572 Total kinetic energy from orbitals=-4.705587760246D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.438 -0.045 114.959 24.808 0.056 55.214 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006076161 -0.000677739 0.003857699 2 6 -0.000131228 -0.000124796 0.000078365 3 6 -0.000131212 0.000124802 0.000078304 4 6 -0.006076244 0.000666539 0.003858434 5 6 -0.002221813 0.000017818 0.001681256 6 6 -0.002221878 -0.000022203 0.001681600 7 1 0.000111731 0.000012512 -0.000081203 8 1 0.000203863 -0.000004798 0.000347693 9 1 -0.000937806 0.000060333 0.000607353 10 1 0.000203873 0.000004434 0.000347619 11 1 -0.000937841 -0.000062098 0.000607291 12 1 0.000111746 -0.000012276 -0.000081254 13 6 0.005446761 0.000101398 -0.004784078 14 1 0.000302852 0.000008439 -0.000234974 15 6 0.005447494 -0.000089938 -0.004785062 16 1 0.000303009 -0.000007879 -0.000235191 17 6 0.002683085 0.000021206 -0.001853968 18 6 0.002683093 -0.000016075 -0.001854086 19 8 0.000492481 0.000046654 0.000284807 20 8 0.000493868 -0.000046460 0.000282941 21 8 0.000516852 -0.000000229 0.000762592 22 1 -0.000133259 -0.000046344 -0.000283125 23 1 -0.000133266 0.000046700 -0.000283012 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076244 RMS 0.001908792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000310 at pt 68 Maximum DWI gradient std dev = 0.004731361 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.44849 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651302 -1.403330 0.265638 2 6 0 -2.359318 -0.723507 -0.656043 3 6 0 -2.359928 0.722572 -0.654849 4 6 0 -1.652466 1.401471 0.267938 5 6 0 -1.070690 0.759386 1.471948 6 6 0 -1.070110 -0.762737 1.470724 7 1 0 -2.885801 -1.233748 -1.476243 8 1 0 -1.671640 -1.124533 2.352708 9 1 0 -1.535740 2.495720 0.213064 10 1 0 -1.672419 1.119303 2.354564 11 1 0 -1.533649 -2.497388 0.208964 12 1 0 -2.886860 1.233723 -1.474194 13 6 0 0.414697 -0.675560 -1.265622 14 1 0 -0.155218 -1.379160 -1.873003 15 6 0 0.414137 0.677937 -1.264573 16 1 0 -0.156377 1.382005 -1.870849 17 6 0 1.424370 -1.136680 -0.264635 18 6 0 1.423465 1.138341 -0.262910 19 8 0 1.818523 2.224161 0.121873 20 8 0 1.820250 -2.222769 0.118545 21 8 0 2.018610 0.000623 0.321243 22 1 0 -0.024296 1.137530 1.639107 23 1 0 -0.023442 -1.140349 1.637365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346455 0.000000 3 C 2.422583 1.446080 0.000000 4 C 2.804802 2.422584 1.346455 0.000000 5 C 2.543548 2.896184 2.487319 1.483367 0.000000 6 C 1.483367 2.487315 2.896176 2.543546 1.522124 7 H 2.141704 1.100117 2.185960 3.392294 3.994877 8 H 2.105707 3.112283 3.595961 3.275260 2.164724 9 H 3.901117 3.434684 2.139302 1.101825 2.194519 10 H 3.275322 3.596044 3.112335 2.105712 1.127222 11 H 1.101825 2.139304 3.434684 3.901115 3.523640 12 H 3.392295 2.185959 1.100117 2.141703 3.493311 13 C 2.672595 2.840607 3.166443 3.307420 3.429247 14 H 2.610103 2.601717 3.280537 3.815402 4.074330 15 C 3.307455 3.166450 2.840633 2.672629 3.114466 16 H 3.815425 3.280531 2.601758 2.610186 3.521067 17 C 3.132420 3.826253 4.234383 4.024024 3.582752 18 C 4.024133 4.234439 3.826296 3.132474 3.061723 19 O 5.021857 5.171872 4.507496 3.570143 3.509390 20 O 3.569985 4.507390 5.171757 5.021673 4.368351 21 O 3.929686 4.543755 4.543739 3.929634 3.382842 22 H 3.315047 3.766099 3.299940 2.144926 1.125111 23 H 2.144929 3.299969 3.766150 3.315102 2.175565 6 7 8 9 10 6 C 0.000000 7 H 3.493308 0.000000 8 H 1.127222 4.018331 0.000000 9 H 3.523643 4.311074 4.207467 0.000000 10 H 2.164722 4.656633 2.243837 2.549358 0.000000 11 H 2.194521 2.503003 2.549394 4.993110 4.207530 12 H 3.994868 2.467472 4.656534 2.502999 4.018376 13 C 3.114457 3.353986 4.200797 4.005962 4.547893 14 H 3.521011 2.763086 4.496777 4.612181 5.139702 15 C 3.429341 3.819546 4.547976 3.047912 4.200795 16 H 4.074425 3.801004 5.139765 2.736000 4.496833 17 C 3.061656 4.478279 4.054123 4.710072 4.641096 18 C 3.582945 5.066433 4.641307 3.290277 4.054138 19 O 4.368656 6.053245 5.326501 3.366472 4.288624 20 O 3.509169 5.066402 4.288462 5.791006 5.326159 21 O 3.382930 5.367296 4.360135 4.344032 4.359993 22 H 2.175567 4.849389 2.887888 2.482487 1.796809 23 H 1.125110 4.230411 1.796809 4.187682 2.887824 11 12 13 14 15 11 H 0.000000 12 H 4.311077 0.000000 13 C 3.047871 3.819574 0.000000 14 H 2.735889 3.801062 1.090307 0.000000 15 C 4.005979 3.354016 1.353497 2.219459 0.000000 16 H 4.612178 2.763125 2.219459 2.761167 1.090307 17 C 3.290243 5.066414 1.494673 2.267321 2.305056 18 C 4.710171 4.478304 2.305055 3.379711 1.494672 19 O 5.791172 5.066461 3.507742 4.567178 2.507059 20 O 3.366338 6.053184 2.507061 2.929234 3.507744 21 O 4.344100 5.367287 2.355398 3.382905 2.355398 22 H 4.187611 4.230386 3.452167 4.322706 2.972341 23 H 2.482460 4.849451 2.972428 3.520949 3.452374 16 17 18 19 20 16 H 0.000000 17 C 3.379713 0.000000 18 C 2.267320 2.275022 0.000000 19 O 2.929232 3.405878 1.217841 0.000000 20 O 4.567181 1.217841 3.405878 4.446932 0.000000 21 O 3.382906 1.410614 1.410615 2.241408 2.241407 22 H 3.520938 3.300742 2.390331 2.622737 4.123842 23 H 4.322905 2.390351 3.301062 4.124255 2.622527 21 22 23 21 O 0.000000 22 H 2.683802 0.000000 23 H 2.684022 2.277880 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1695785 0.8258174 0.6505790 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.5348102412 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000260 0.000000 0.000208 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. 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) = -0.782024817649E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9983 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 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= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.67D-04 Max=4.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.32D-05 Max=7.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.12D-06 Max=3.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.12D-07 Max=5.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=9.43D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.88D-08 Max=2.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.29D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.56006 -1.45768 -1.44048 -1.38577 -1.26572 Alpha occ. eigenvalues -- -1.17972 -1.17637 -0.98203 -0.89615 -0.84996 Alpha occ. eigenvalues -- -0.84179 -0.83178 -0.68869 -0.66373 -0.65188 Alpha occ. eigenvalues -- -0.64650 -0.62675 -0.60492 -0.58082 -0.57013 Alpha occ. eigenvalues -- -0.56184 -0.56034 -0.56012 -0.53043 -0.50752 Alpha occ. eigenvalues -- -0.47212 -0.46661 -0.45502 -0.44827 -0.44475 Alpha occ. eigenvalues -- -0.43684 -0.43604 -0.40616 -0.33810 Alpha virt. eigenvalues -- -0.04905 -0.00495 0.04143 0.04347 0.05258 Alpha virt. eigenvalues -- 0.06041 0.07348 0.09022 0.12442 0.12481 Alpha virt. eigenvalues -- 0.13142 0.13201 0.13666 0.13854 0.14410 Alpha virt. eigenvalues -- 0.14507 0.14590 0.15813 0.16377 0.16613 Alpha virt. eigenvalues -- 0.17178 0.17612 0.18368 0.19417 0.19439 Alpha virt. eigenvalues -- 0.20572 0.21434 0.21701 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.56006 -1.45768 -1.44048 -1.38577 -1.26572 1 1 C 1S 0.08132 -0.01624 0.36209 0.04768 0.06207 2 1PX 0.00837 -0.00499 -0.01686 -0.00391 -0.01280 3 1PY 0.02304 0.00010 0.10348 0.01142 0.01746 4 1PZ -0.00276 0.00032 -0.00582 0.00316 0.02668 5 2 C 1S 0.07237 -0.00622 0.36885 0.04499 0.04096 6 1PX 0.01961 -0.00291 0.06252 0.00453 -0.00617 7 1PY 0.00883 0.00365 0.04670 0.00493 0.00395 8 1PZ 0.01434 -0.00163 0.07827 0.01192 0.02510 9 3 C 1S 0.07237 0.00617 0.36885 0.04499 0.04097 10 1PX 0.01962 0.00290 0.06256 0.00454 -0.00617 11 1PY -0.00884 0.00366 -0.04678 -0.00495 -0.00400 12 1PZ 0.01432 0.00163 0.07819 0.01191 0.02510 13 4 C 1S 0.08132 0.01619 0.36209 0.04767 0.06208 14 1PX 0.00839 0.00499 -0.01677 -0.00390 -0.01278 15 1PY -0.02303 0.00012 -0.10349 -0.01143 -0.01751 16 1PZ -0.00280 -0.00032 -0.00599 0.00314 0.02666 17 5 C 1S 0.08378 0.01223 0.33418 0.04868 0.11033 18 1PX 0.00333 0.00353 -0.03918 -0.00637 -0.01347 19 1PY -0.01068 0.00635 -0.04574 -0.00511 -0.01776 20 1PZ -0.02058 -0.00367 -0.07223 -0.00728 -0.00252 21 6 C 1S 0.08378 -0.01229 0.33418 0.04869 0.11033 22 1PX 0.00332 -0.00353 -0.03921 -0.00637 -0.01348 23 1PY 0.01072 0.00633 0.04583 0.00512 0.01775 24 1PZ -0.02056 0.00369 -0.07215 -0.00728 -0.00249 25 7 H 1S 0.01866 -0.00211 0.09713 0.01168 0.00745 26 8 H 1S 0.02284 -0.00341 0.10375 0.01642 0.04091 27 9 H 1S 0.02395 0.00798 0.09625 0.01417 0.01380 28 10 H 1S 0.02284 0.00339 0.10375 0.01641 0.04091 29 11 H 1S 0.02395 -0.00800 0.09624 0.01417 0.01380 30 12 H 1S 0.01866 0.00209 0.09713 0.01168 0.00745 31 13 C 1S 0.27071 -0.06290 0.05761 -0.12448 -0.49742 32 1PX 0.06088 -0.02751 -0.03878 -0.01888 -0.01824 33 1PY 0.05733 0.04450 0.01591 -0.06715 -0.13017 34 1PZ 0.06791 -0.02767 0.00079 -0.01299 -0.00751 35 14 H 1S 0.06528 -0.02435 0.03358 -0.02074 -0.14871 36 15 C 1S 0.27071 0.06289 0.05762 -0.12448 -0.49742 37 1PX 0.06093 0.02748 -0.03876 -0.01893 -0.01835 38 1PY -0.05738 0.04448 -0.01594 0.06715 0.13016 39 1PZ 0.06782 0.02774 0.00077 -0.01289 -0.00730 40 16 H 1S 0.06528 0.02434 0.03358 -0.02074 -0.14871 41 17 C 1S 0.39542 -0.33299 -0.08860 0.06348 -0.06470 42 1PX 0.02738 -0.06507 -0.05011 0.04146 0.14944 43 1PY 0.07137 0.17885 0.01572 -0.29490 0.02412 44 1PZ 0.03123 -0.06387 -0.03007 0.04285 0.15403 45 18 C 1S 0.39542 0.33301 -0.08855 0.06348 -0.06470 46 1PX 0.02744 0.06494 -0.05008 0.04123 0.14946 47 1PY -0.07140 0.17880 -0.01569 0.29486 -0.02424 48 1PZ 0.03112 0.06414 -0.03008 0.04329 0.15399 49 19 O 1S 0.24407 0.54739 -0.13156 0.51605 0.04224 50 1PX -0.03213 -0.06013 0.00658 -0.05099 0.02517 51 1PY -0.10433 -0.16140 0.04183 -0.10543 -0.01910 52 1PZ -0.02964 -0.05787 0.01228 -0.04840 0.02725 53 20 O 1S 0.24407 -0.54737 -0.13164 0.51605 0.04224 54 1PX -0.03221 0.06025 0.00662 -0.05107 0.02516 55 1PY 0.10435 -0.16144 -0.04187 0.10546 0.01908 56 1PZ -0.02948 0.05763 0.01223 -0.04825 0.02728 57 21 O 1S 0.52636 0.00001 -0.16187 -0.42059 0.52100 58 1PX -0.11501 -0.00005 0.01512 0.07533 -0.00049 59 1PY 0.00004 0.11995 0.00000 -0.00003 0.00000 60 1PZ -0.11056 0.00009 0.02394 0.07535 0.00360 61 22 H 1S 0.04379 0.01653 0.09564 0.01631 0.03250 62 23 H 1S 0.04379 -0.01655 0.09564 0.01631 0.03250 6 7 8 9 10 O O O O O Eigenvalues -- -1.17972 -1.17637 -0.98203 -0.89615 -0.84996 1 1 C 1S 0.49020 -0.03899 -0.05735 -0.01861 0.39173 2 1PX -0.01992 0.11013 0.02720 0.15747 0.01794 3 1PY 0.01970 -0.01755 -0.00384 -0.00972 -0.11974 4 1PZ -0.01446 0.17846 -0.00391 0.26800 0.00026 5 2 C 1S 0.27278 -0.41262 -0.04250 -0.30170 -0.22396 6 1PX 0.06651 0.00177 0.00031 -0.01525 0.13280 7 1PY -0.15711 -0.07785 0.02437 0.16774 -0.23896 8 1PZ 0.08256 0.01798 -0.01678 0.00317 0.17156 9 3 C 1S -0.27272 -0.41266 0.04250 0.30170 -0.22394 10 1PX -0.06638 0.00169 -0.00033 0.01511 0.13260 11 1PY -0.15704 0.07779 0.02434 0.16776 0.23880 12 1PZ -0.08282 0.01809 0.01682 -0.00289 0.17195 13 4 C 1S -0.49020 -0.03908 0.05735 0.01861 0.39174 14 1PX 0.01988 0.11013 -0.02719 -0.15747 0.01783 15 1PY 0.01969 0.01736 -0.00387 -0.00941 0.11976 16 1PZ 0.01446 0.17849 0.00390 -0.26801 0.00045 17 5 C 1S -0.24154 0.43324 0.02044 -0.38081 -0.16455 18 1PX 0.03896 0.02341 -0.01705 -0.00849 -0.07385 19 1PY -0.12309 -0.08415 0.01077 -0.18153 0.17077 20 1PZ 0.07904 0.03626 -0.00478 -0.00915 -0.16598 21 6 C 1S 0.24146 0.43328 -0.02044 0.38081 -0.16454 22 1PX -0.03886 0.02334 0.01704 0.00863 -0.07371 23 1PY -0.12301 0.08409 0.01078 -0.18154 -0.17057 24 1PZ -0.07924 0.03638 0.00480 0.00886 -0.16626 25 7 H 1S 0.09608 -0.15021 -0.01556 -0.16131 -0.13967 26 8 H 1S 0.08987 0.15855 -0.01225 0.18128 -0.08590 27 9 H 1S -0.17998 -0.00569 0.01691 -0.00047 0.22929 28 10 H 1S -0.08990 0.15854 0.01224 -0.18128 -0.08591 29 11 H 1S 0.17998 -0.00566 -0.01690 0.00047 0.22929 30 12 H 1S -0.09605 -0.15022 0.01556 0.16131 -0.13966 31 13 C 1S 0.05358 0.03078 0.32917 -0.05366 -0.00287 32 1PX -0.01191 0.01905 0.07338 0.01036 -0.01702 33 1PY -0.03187 0.00957 -0.18514 0.03300 -0.01974 34 1PZ 0.01149 0.01471 0.06707 0.01071 0.00492 35 14 H 1S 0.04009 -0.00698 0.15300 -0.04829 0.01180 36 15 C 1S -0.05359 0.03077 -0.32917 0.05366 -0.00293 37 1PX 0.01193 0.01906 -0.07323 -0.01038 -0.01703 38 1PY -0.03183 -0.00958 -0.18510 0.03301 0.01968 39 1PZ -0.01155 0.01470 -0.06735 -0.01066 0.00496 40 16 H 1S -0.04009 -0.00698 -0.15300 0.04829 0.01176 41 17 C 1S 0.02119 0.01148 0.37977 0.01304 -0.00852 42 1PX -0.02836 -0.03076 -0.08769 0.01382 -0.00086 43 1PY 0.01370 0.00322 0.11495 0.01596 -0.00684 44 1PZ -0.01111 -0.00964 -0.08825 0.03911 -0.00032 45 18 C 1S -0.02119 0.01148 -0.37977 -0.01304 -0.00848 46 1PX 0.02836 -0.03075 0.08761 -0.01384 -0.00082 47 1PY 0.01370 -0.00323 0.11489 0.01601 0.00681 48 1PZ 0.01113 -0.00965 0.08842 -0.03909 -0.00026 49 19 O 1S 0.04700 -0.02419 0.30608 0.02106 0.00177 50 1PX 0.00706 -0.00773 0.05152 0.00143 -0.00158 51 1PY -0.00315 0.00292 0.10126 0.01699 0.00374 52 1PZ -0.00074 0.00182 0.05145 -0.01681 -0.00209 53 20 O 1S -0.04700 -0.02420 -0.30608 -0.02107 0.00180 54 1PX -0.00706 -0.00773 -0.05159 -0.00145 -0.00159 55 1PY -0.00316 -0.00293 0.10130 0.01697 -0.00378 56 1PZ 0.00074 0.00182 -0.05130 0.01684 -0.00211 57 21 O 1S 0.00001 -0.07453 0.00000 0.00000 0.02281 58 1PX 0.00000 -0.01181 0.00010 0.00002 0.01411 59 1PY -0.00504 -0.00001 -0.25922 -0.05222 0.00006 60 1PZ 0.00000 0.00420 -0.00020 -0.00004 0.00558 61 22 H 1S -0.08855 0.16366 -0.00791 -0.18837 -0.08653 62 23 H 1S 0.08852 0.16368 0.00790 0.18837 -0.08653 11 12 13 14 15 O O O O O Eigenvalues -- -0.84179 -0.83178 -0.68869 -0.66373 -0.65188 1 1 C 1S -0.02144 0.01759 -0.01213 -0.00797 -0.02816 2 1PX 0.04508 -0.01432 0.03368 -0.06694 0.03558 3 1PY -0.00688 -0.00517 -0.06272 0.18506 0.28480 4 1PZ 0.02765 0.00027 -0.02613 0.05302 -0.00484 5 2 C 1S -0.06284 0.02615 -0.00184 -0.02068 -0.02909 6 1PX 0.00636 -0.02149 -0.00375 0.05741 0.17272 7 1PY 0.03500 0.00030 -0.03076 0.09069 0.17458 8 1PZ -0.01077 0.01519 -0.07594 0.17292 0.20063 9 3 C 1S 0.06288 0.02615 -0.00183 -0.02070 -0.02908 10 1PX -0.00642 -0.02149 -0.00378 0.05749 0.17287 11 1PY 0.03492 -0.00035 0.03088 -0.09093 -0.17476 12 1PZ 0.01079 0.01519 -0.07589 0.17278 0.20033 13 4 C 1S 0.02136 0.01758 -0.01213 -0.00794 -0.02818 14 1PX -0.04507 -0.01433 0.03362 -0.06678 0.03582 15 1PY -0.00690 0.00516 0.06279 -0.18519 -0.28477 16 1PZ -0.02766 0.00028 -0.02603 0.05272 -0.00532 17 5 C 1S -0.03557 -0.02140 0.00672 0.01262 -0.03059 18 1PX -0.00434 0.00773 0.05313 -0.19308 0.00572 19 1PY -0.01726 0.01457 0.02040 -0.09352 -0.10993 20 1PZ -0.00061 -0.01165 0.03471 -0.04853 -0.19961 21 6 C 1S 0.03560 -0.02141 0.00671 0.01264 -0.03060 22 1PX 0.00437 0.00774 0.05315 -0.19315 0.00562 23 1PY -0.01722 -0.01454 -0.02041 0.09345 0.11026 24 1PZ 0.00062 -0.01168 0.03467 -0.04837 -0.19944 25 7 H 1S -0.03118 0.00903 0.04702 -0.13880 -0.22135 26 8 H 1S 0.01634 -0.01349 0.00702 0.02624 -0.14846 27 9 H 1S -0.00006 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0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.24614 52 1PZ 0.00000 1.53964 53 20 O 1S 0.00000 0.00000 1.91015 54 1PX 0.00000 0.00000 0.00000 1.54333 55 1PY 0.00000 0.00000 0.00000 0.00000 1.24585 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.54029 57 21 O 1S 0.00000 1.88460 58 1PX 0.00000 0.00000 1.58786 59 1PY 0.00000 0.00000 0.00000 1.19109 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.59723 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90279 62 23 H 1S 0.00000 0.90278 Gross orbital populations: 1 1 1 C 1S 1.23526 2 1PX 0.96888 3 1PY 0.99806 4 1PZ 0.95113 5 2 C 1S 1.21767 6 1PX 0.99488 7 1PY 0.93814 8 1PZ 1.00052 9 3 C 1S 1.21767 10 1PX 0.99491 11 1PY 0.93817 12 1PZ 1.00046 13 4 C 1S 1.23526 14 1PX 0.96889 15 1PY 0.99807 16 1PZ 0.95111 17 5 C 1S 1.21019 18 1PX 1.01986 19 1PY 0.94344 20 1PZ 0.97024 21 6 C 1S 1.21019 22 1PX 1.01989 23 1PY 0.94351 24 1PZ 0.97014 25 7 H 1S 0.86839 26 8 H 1S 0.89915 27 9 H 1S 0.86708 28 10 H 1S 0.89915 29 11 H 1S 0.86708 30 12 H 1S 0.86839 31 13 C 1S 1.24630 32 1PX 0.96900 33 1PY 0.95882 34 1PZ 0.97954 35 14 H 1S 0.80927 36 15 C 1S 1.24630 37 1PX 0.96905 38 1PY 0.95889 39 1PZ 0.97943 40 16 H 1S 0.80927 41 17 C 1S 1.23834 42 1PX 0.80106 43 1PY 0.84104 44 1PZ 0.80095 45 18 C 1S 1.23834 46 1PX 0.80102 47 1PY 0.84099 48 1PZ 0.80104 49 19 O 1S 1.91015 50 1PX 1.54367 51 1PY 1.24614 52 1PZ 1.53964 53 20 O 1S 1.91015 54 1PX 1.54333 55 1PY 1.24585 56 1PZ 1.54029 57 21 O 1S 1.88460 58 1PX 1.58786 59 1PY 1.19109 60 1PZ 1.59723 61 22 H 1S 0.90279 62 23 H 1S 0.90278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153320 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151217 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151215 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153321 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143724 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143727 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.868395 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.899151 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867084 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.899150 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867084 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868395 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.153659 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.809267 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.153662 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.809267 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.681395 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.681396 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.239614 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.239617 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.260773 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902786 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902781 Mulliken charges: 1 1 C -0.153320 2 C -0.151217 3 C -0.151215 4 C -0.153321 5 C -0.143724 6 C -0.143727 7 H 0.131605 8 H 0.100849 9 H 0.132916 10 H 0.100850 11 H 0.132916 12 H 0.131605 13 C -0.153659 14 H 0.190733 15 C -0.153662 16 H 0.190733 17 C 0.318605 18 C 0.318604 19 O -0.239614 20 O -0.239617 21 O -0.260773 22 H 0.097214 23 H 0.097219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020403 2 C -0.019611 3 C -0.019610 4 C -0.020405 5 C 0.054339 6 C 0.054341 13 C 0.037073 15 C 0.037070 17 C 0.318605 18 C 0.318604 19 O -0.239614 20 O -0.239617 21 O -0.260773 APT charges: 1 1 C -0.153320 2 C -0.151217 3 C -0.151215 4 C -0.153321 5 C -0.143724 6 C -0.143727 7 H 0.131605 8 H 0.100849 9 H 0.132916 10 H 0.100850 11 H 0.132916 12 H 0.131605 13 C -0.153659 14 H 0.190733 15 C -0.153662 16 H 0.190733 17 C 0.318605 18 C 0.318604 19 O -0.239614 20 O -0.239617 21 O -0.260773 22 H 0.097214 23 H 0.097219 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020403 2 C -0.019611 3 C -0.019610 4 C -0.020405 5 C 0.054339 6 C 0.054341 13 C 0.037073 15 C 0.037070 17 C 0.318605 18 C 0.318604 19 O -0.239614 20 O -0.239617 21 O -0.260773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5446 Y= 0.0004 Z= -2.4799 Tot= 4.3259 N-N= 4.645348102412D+02 E-N=-8.311304904744D+02 KE=-4.704537367428D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.560057 -1.350587 2 O -1.457676 -1.216291 3 O -1.440483 -1.337183 4 O -1.385770 -1.149881 5 O -1.265719 -1.115493 6 O -1.179724 -1.103459 7 O -1.176368 -1.111343 8 O -0.982034 -0.878555 9 O -0.896146 -0.848192 10 O -0.849963 -0.808988 11 O -0.841792 -0.752034 12 O -0.831779 -0.750271 13 O -0.688685 -0.624119 14 O -0.663732 -0.619967 15 O -0.651885 -0.624225 16 O -0.646502 -0.583784 17 O -0.626750 -0.647312 18 O -0.604915 -0.522273 19 O -0.580817 -0.573700 20 O -0.570127 -0.500712 21 O -0.561843 -0.515361 22 O -0.560336 -0.510971 23 O -0.560116 -0.512731 24 O -0.530429 -0.522748 25 O -0.507525 -0.506760 26 O -0.472118 -0.430324 27 O -0.466613 -0.503688 28 O -0.455019 -0.448318 29 O -0.448266 -0.444845 30 O -0.444751 -0.395594 31 O -0.436842 -0.392509 32 O -0.436041 -0.440515 33 O -0.406163 -0.402542 34 O -0.338096 -0.377412 35 V -0.049046 -0.298889 36 V -0.004954 -0.295899 37 V 0.041432 -0.224944 38 V 0.043468 -0.234985 39 V 0.052584 -0.244539 40 V 0.060413 -0.251512 41 V 0.073484 -0.269263 42 V 0.090223 -0.200137 43 V 0.124423 -0.255298 44 V 0.124814 -0.255284 45 V 0.131421 -0.195910 46 V 0.132011 -0.292255 47 V 0.136663 -0.269854 48 V 0.138537 -0.301505 49 V 0.144098 -0.231323 50 V 0.145066 -0.289158 51 V 0.145902 -0.214628 52 V 0.158129 -0.278607 53 V 0.163767 -0.287139 54 V 0.166130 -0.255998 55 V 0.171779 -0.225530 56 V 0.176121 -0.207784 57 V 0.183677 -0.110194 58 V 0.194170 -0.186024 59 V 0.194388 -0.167228 60 V 0.205722 -0.170350 61 V 0.214342 -0.077983 62 V 0.217011 -0.087483 Total kinetic energy from orbitals=-4.704537367428D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.303 -0.046 114.835 24.942 0.055 55.656 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005520503 -0.000537174 0.003482648 2 6 -0.000184568 -0.000102308 0.000135263 3 6 -0.000184523 0.000102155 0.000135188 4 6 -0.005520573 0.000527064 0.003483231 5 6 -0.002237770 0.000016730 0.001627591 6 6 -0.002237845 -0.000021030 0.001627875 7 1 0.000094973 0.000009952 -0.000065324 8 1 0.000153689 -0.000005474 0.000309116 9 1 -0.000847356 0.000036615 0.000544721 10 1 0.000153706 0.000005130 0.000309056 11 1 -0.000847393 -0.000038199 0.000544691 12 1 0.000094994 -0.000009758 -0.000065373 13 6 0.005009045 0.000078347 -0.004318001 14 1 0.000313544 0.000008608 -0.000251745 15 6 0.005009729 -0.000067927 -0.004318896 16 1 0.000313697 -0.000008005 -0.000251952 17 6 0.002459125 0.000011703 -0.001672042 18 6 0.002459139 -0.000007051 -0.001672158 19 8 0.000599463 0.000012834 0.000193046 20 8 0.000600810 -0.000012465 0.000191384 21 8 0.000612399 -0.000000016 0.000505391 22 1 -0.000146886 -0.000041646 -0.000236909 23 1 -0.000146895 0.000041914 -0.000236803 ------------------------------------------------------------------- Cartesian Forces: Max 0.005520573 RMS 0.001747089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000272 at pt 68 Maximum DWI gradient std dev = 0.004881018 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.71380 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665642 -1.404597 0.274744 2 6 0 -2.359965 -0.723724 -0.655695 3 6 0 -2.360575 0.722790 -0.654501 4 6 0 -1.666806 1.402713 0.277045 5 6 0 -1.076814 0.759357 1.476268 6 6 0 -1.076234 -0.762719 1.475045 7 1 0 -2.883070 -1.233507 -1.478353 8 1 0 -1.668059 -1.125056 2.363143 9 1 0 -1.561619 2.498512 0.229742 10 1 0 -1.668838 1.119813 2.364998 11 1 0 -1.559528 -2.500229 0.225638 12 1 0 -2.884129 1.233488 -1.476305 13 6 0 0.427827 -0.675270 -1.276892 14 1 0 -0.145258 -1.378990 -1.881172 15 6 0 0.427269 0.677674 -1.275846 16 1 0 -0.146412 1.381854 -1.879024 17 6 0 1.430773 -1.136619 -0.268983 18 6 0 1.429868 1.138291 -0.267259 19 8 0 1.819864 2.224214 0.122205 20 8 0 1.821594 -2.222821 0.118874 21 8 0 2.019982 0.000623 0.322095 22 1 0 -0.028129 1.136551 1.632244 23 1 0 -0.027275 -1.139362 1.630505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345878 0.000000 3 C 2.423263 1.446514 0.000000 4 C 2.807311 2.423263 1.345878 0.000000 5 C 2.544225 2.896769 2.487881 1.483284 0.000000 6 C 1.483284 2.487878 2.896762 2.544224 1.522077 7 H 2.141203 1.100129 2.186053 3.392694 3.995479 8 H 2.107026 3.123008 3.605590 3.277410 2.164978 9 H 3.904755 3.435719 2.138553 1.101853 2.193974 10 H 3.277472 3.605672 3.123059 2.107031 1.127059 11 H 1.101853 2.138554 3.435719 3.904754 3.524484 12 H 3.392695 2.186053 1.100129 2.141202 3.494120 13 C 2.705939 2.856575 3.180743 3.334700 3.449926 14 H 2.638219 2.614593 3.290871 3.835477 4.088120 15 C 3.334735 3.180751 2.856602 2.705975 3.137366 16 H 3.835504 3.290868 2.614640 2.638308 3.537108 17 C 3.155193 3.832718 4.240324 4.042444 3.595639 18 C 4.042553 4.240380 3.832761 3.155246 3.076838 19 O 5.033914 5.173629 4.509281 3.585486 3.517106 20 O 3.585332 4.509178 5.173516 5.033731 4.374548 21 O 3.944706 4.545842 4.545826 3.944653 3.390861 22 H 3.313863 3.759354 3.292522 2.143051 1.125319 23 H 2.143055 3.292552 3.759407 3.313919 2.174961 6 7 8 9 10 6 C 0.000000 7 H 3.494117 0.000000 8 H 1.127059 4.030521 0.000000 9 H 3.524487 4.311820 4.206302 0.000000 10 H 2.164977 4.667314 2.244870 2.543938 0.000000 11 H 2.193976 2.501986 2.543974 4.998743 4.206366 12 H 3.995471 2.466996 4.667217 2.501982 4.030566 13 C 3.137356 3.363668 4.224322 4.037417 4.569648 14 H 3.537046 2.771109 4.516372 4.636493 5.157060 15 C 3.450022 3.827789 4.569734 3.088353 4.224321 16 H 4.088220 3.806567 5.157130 2.774280 4.516433 17 C 3.076771 4.481207 4.065831 4.734693 4.651551 18 C 3.595832 5.068887 4.651764 3.323583 4.065845 19 O 4.374852 6.052703 5.329636 3.394294 4.291953 20 O 3.516888 5.065940 4.291796 5.809424 5.329296 21 O 3.390949 5.366992 4.362875 4.367590 4.362732 22 H 2.174962 4.841867 2.887637 2.484661 1.796979 23 H 1.125318 4.222490 1.796979 4.189329 2.887573 11 12 13 14 15 11 H 0.000000 12 H 4.311823 0.000000 13 C 3.088309 3.827816 0.000000 14 H 2.774164 3.806623 1.090322 0.000000 15 C 4.037435 3.363699 1.352945 2.219026 0.000000 16 H 4.636493 2.771154 2.219025 2.760845 1.090322 17 C 3.323550 5.068867 1.494866 2.267548 2.304876 18 C 4.734793 4.481231 2.304875 3.379711 1.494865 19 O 5.809591 5.065997 3.507456 4.567089 2.507121 20 O 3.394163 6.052644 2.507122 2.929290 3.507457 21 O 4.367660 5.366982 2.355535 3.383190 2.355535 22 H 4.189258 4.222465 3.457407 4.322703 2.979084 23 H 2.484634 4.841931 2.979170 3.521820 3.457615 16 17 18 19 20 16 H 0.000000 17 C 3.379712 0.000000 18 C 2.267547 2.274911 0.000000 19 O 2.929288 3.405821 1.217788 0.000000 20 O 4.567091 1.217788 3.405822 4.447036 0.000000 21 O 3.383191 1.410623 1.410624 2.241508 2.241508 22 H 3.521813 3.303084 2.394550 2.622653 4.122759 23 H 4.322906 2.394571 3.303404 4.123170 2.622448 21 22 23 21 O 0.000000 22 H 2.683576 0.000000 23 H 2.683797 2.275913 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1661206 0.8206010 0.6482172 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.9926437138 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000268 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. 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) = -0.793401901739E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9983 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 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= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.07D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=4.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.28D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.36D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.11D-06 Max=3.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.00D-07 Max=5.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.12D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.83D-08 Max=1.90D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=2.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.55991 -1.45796 -1.43955 -1.38618 -1.26661 Alpha occ. eigenvalues -- -1.17919 -1.17600 -0.98239 -0.89597 -0.84946 Alpha occ. eigenvalues -- -0.84209 -0.83222 -0.68884 -0.66344 -0.65174 Alpha occ. eigenvalues -- -0.64678 -0.62610 -0.60528 -0.58075 -0.56978 Alpha occ. eigenvalues -- -0.56195 -0.56066 -0.56054 -0.53012 -0.50706 Alpha occ. eigenvalues -- -0.47221 -0.46676 -0.45435 -0.44781 -0.44500 Alpha occ. eigenvalues -- -0.43713 -0.43573 -0.40767 -0.33794 Alpha virt. eigenvalues -- -0.04939 -0.00436 0.04116 0.04327 0.05220 Alpha virt. eigenvalues -- 0.06091 0.07310 0.08988 0.12486 0.12507 Alpha virt. eigenvalues -- 0.13108 0.13233 0.13639 0.13894 0.14386 Alpha virt. eigenvalues -- 0.14542 0.14619 0.15847 0.16403 0.16650 Alpha virt. eigenvalues -- 0.17220 0.17656 0.18337 0.19475 0.19489 Alpha virt. eigenvalues -- 0.20619 0.21405 0.21670 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55991 -1.45796 -1.43955 -1.38618 -1.26661 1 1 C 1S 0.07765 -0.01552 0.36342 0.04677 0.06031 2 1PX 0.00819 -0.00479 -0.01570 -0.00358 -0.01167 3 1PY 0.02203 0.00008 0.10391 0.01128 0.01688 4 1PZ -0.00268 0.00028 -0.00638 0.00297 0.02538 5 2 C 1S 0.06931 -0.00598 0.37000 0.04393 0.03874 6 1PX 0.01866 -0.00278 0.06161 0.00432 -0.00615 7 1PY 0.00844 0.00351 0.04665 0.00478 0.00356 8 1PZ 0.01381 -0.00159 0.07933 0.01179 0.02441 9 3 C 1S 0.06931 0.00593 0.37000 0.04393 0.03874 10 1PX 0.01867 0.00277 0.06165 0.00432 -0.00615 11 1PY -0.00845 0.00352 -0.04673 -0.00480 -0.00361 12 1PZ 0.01380 0.00158 0.07925 0.01178 0.02441 13 4 C 1S 0.07765 0.01547 0.36342 0.04677 0.06032 14 1PX 0.00821 0.00479 -0.01561 -0.00357 -0.01166 15 1PY -0.02202 0.00009 -0.10391 -0.01129 -0.01693 16 1PZ -0.00272 -0.00028 -0.00655 0.00295 0.02535 17 5 C 1S 0.08062 0.01187 0.33603 0.04781 0.10622 18 1PX 0.00338 0.00347 -0.03939 -0.00621 -0.01292 19 1PY -0.01026 0.00615 -0.04593 -0.00504 -0.01703 20 1PZ -0.01967 -0.00353 -0.07228 -0.00716 -0.00256 21 6 C 1S 0.08062 -0.01192 0.33603 0.04781 0.10622 22 1PX 0.00337 -0.00347 -0.03943 -0.00621 -0.01293 23 1PY 0.01029 0.00614 0.04601 0.00504 0.01703 24 1PZ -0.01965 0.00355 -0.07221 -0.00715 -0.00253 25 7 H 1S 0.01791 -0.00203 0.09746 0.01138 0.00683 26 8 H 1S 0.02195 -0.00331 0.10414 0.01607 0.03928 27 9 H 1S 0.02279 0.00756 0.09665 0.01386 0.01367 28 10 H 1S 0.02195 0.00330 0.10414 0.01606 0.03928 29 11 H 1S 0.02279 -0.00758 0.09665 0.01386 0.01367 30 12 H 1S 0.01791 0.00202 0.09746 0.01138 0.00683 31 13 C 1S 0.27012 -0.06277 0.05586 -0.12572 -0.49790 32 1PX 0.06091 -0.02730 -0.03713 -0.01850 -0.01745 33 1PY 0.05730 0.04444 0.01553 -0.06747 -0.13037 34 1PZ 0.06831 -0.02786 0.00071 -0.01316 -0.00793 35 14 H 1S 0.06486 -0.02426 0.03258 -0.02120 -0.14893 36 15 C 1S 0.27012 0.06277 0.05587 -0.12573 -0.49790 37 1PX 0.06096 0.02727 -0.03711 -0.01855 -0.01756 38 1PY -0.05736 0.04442 -0.01555 0.06747 0.13037 39 1PZ 0.06822 0.02792 0.00069 -0.01306 -0.00773 40 16 H 1S 0.06486 0.02426 0.03258 -0.02120 -0.14893 41 17 C 1S 0.39620 -0.33295 -0.08497 0.06386 -0.06418 42 1PX 0.02743 -0.06427 -0.04816 0.04137 0.14865 43 1PY 0.07138 0.17891 0.01575 -0.29487 0.02466 44 1PZ 0.03192 -0.06470 -0.02929 0.04378 0.15513 45 18 C 1S 0.39620 0.33297 -0.08492 0.06386 -0.06418 46 1PX 0.02749 0.06414 -0.04814 0.04114 0.14867 47 1PY -0.07141 0.17886 -0.01571 0.29483 -0.02477 48 1PZ 0.03181 0.06496 -0.02930 0.04422 0.15509 49 19 O 1S 0.24506 0.54747 -0.12742 0.51664 0.04196 50 1PX -0.03179 -0.05938 0.00615 -0.05035 0.02510 51 1PY -0.10469 -0.16145 0.04034 -0.10570 -0.01916 52 1PZ -0.03008 -0.05858 0.01206 -0.04902 0.02738 53 20 O 1S 0.24506 -0.54745 -0.12750 0.51663 0.04195 54 1PX -0.03187 0.05950 0.00619 -0.05043 0.02509 55 1PY 0.10471 -0.16149 -0.04038 0.10574 0.01914 56 1PZ -0.02993 0.05833 0.01201 -0.04886 0.02741 57 21 O 1S 0.52811 0.00001 -0.15487 -0.41871 0.52307 58 1PX -0.11428 -0.00005 0.01399 0.07452 -0.00072 59 1PY 0.00004 0.11991 0.00000 -0.00003 0.00000 60 1PZ -0.11180 0.00009 0.02306 0.07588 0.00305 61 22 H 1S 0.04286 0.01635 0.09663 0.01608 0.03128 62 23 H 1S 0.04285 -0.01637 0.09663 0.01609 0.03128 6 7 8 9 10 O O O O O Eigenvalues -- -1.17919 -1.17600 -0.98239 -0.89597 -0.84946 1 1 C 1S 0.49056 -0.03909 -0.05522 -0.01867 0.39193 2 1PX -0.01899 0.10955 0.02554 0.15718 0.01656 3 1PY 0.01999 -0.01755 -0.00360 -0.00989 -0.11988 4 1PZ -0.01521 0.17894 -0.00343 0.26847 0.00111 5 2 C 1S 0.27325 -0.41250 -0.04032 -0.30211 -0.22360 6 1PX 0.06531 0.00222 0.00056 -0.01430 0.13005 7 1PY -0.15739 -0.07759 0.02313 0.16798 -0.23928 8 1PZ 0.08357 0.01752 -0.01623 0.00235 0.17371 9 3 C 1S -0.27318 -0.41254 0.04031 0.30212 -0.22358 10 1PX -0.06518 0.00215 -0.00058 0.01416 0.12985 11 1PY -0.15732 0.07753 0.02311 0.16800 0.23911 12 1PZ -0.08383 0.01763 0.01627 -0.00207 0.17411 13 4 C 1S -0.49056 -0.03918 0.05522 0.01866 0.39194 14 1PX 0.01896 0.10954 -0.02553 -0.15719 0.01645 15 1PY 0.01998 0.01735 -0.00363 -0.00958 0.11989 16 1PZ 0.01522 0.17897 0.00343 -0.26848 0.00130 17 5 C 1S -0.24167 0.43361 0.01916 -0.38067 -0.16469 18 1PX 0.03939 0.02335 -0.01648 -0.00831 -0.07557 19 1PY -0.12322 -0.08422 0.01014 -0.18153 0.17122 20 1PZ 0.07881 0.03639 -0.00459 -0.00923 -0.16524 21 6 C 1S 0.24159 0.43365 -0.01916 0.38067 -0.16467 22 1PX -0.03929 0.02328 0.01647 0.00845 -0.07542 23 1PY -0.12313 0.08416 0.01015 -0.18154 -0.17102 24 1PZ -0.07902 0.03651 0.00461 0.00894 -0.16552 25 7 H 1S 0.09622 -0.15021 -0.01463 -0.16144 -0.13970 26 8 H 1S 0.08982 0.15895 -0.01150 0.18148 -0.08586 27 9 H 1S -0.18005 -0.00573 0.01660 -0.00068 0.22935 28 10 H 1S -0.08985 0.15894 0.01150 -0.18148 -0.08587 29 11 H 1S 0.18005 -0.00570 -0.01660 0.00068 0.22935 30 12 H 1S -0.09619 -0.15022 0.01463 0.16144 -0.13969 31 13 C 1S 0.05087 0.02984 0.32966 -0.05257 -0.00429 32 1PX -0.01131 0.01833 0.07248 0.00999 -0.01231 33 1PY -0.03026 0.00932 -0.18554 0.03235 -0.01970 34 1PZ 0.01091 0.01413 0.06781 0.01026 0.00693 35 14 H 1S 0.03830 -0.00680 0.15343 -0.04715 0.00894 36 15 C 1S -0.05088 0.02984 -0.32965 0.05258 -0.00435 37 1PX 0.01133 0.01834 -0.07233 -0.01001 -0.01232 38 1PY -0.03023 -0.00933 -0.18550 0.03236 0.01965 39 1PZ -0.01096 0.01412 -0.06810 -0.01021 0.00697 40 16 H 1S -0.03829 -0.00680 -0.15343 0.04714 0.00889 41 17 C 1S 0.02026 0.01100 0.37985 0.01291 -0.00376 42 1PX -0.02703 -0.02979 -0.08730 0.01361 -0.00143 43 1PY 0.01319 0.00315 0.11498 0.01587 -0.00582 44 1PZ -0.01061 -0.00944 -0.08901 0.03869 -0.00206 45 18 C 1S -0.02026 0.01099 -0.37985 -0.01290 -0.00373 46 1PX 0.02703 -0.02978 0.08722 -0.01362 -0.00138 47 1PY 0.01319 -0.00316 0.11491 0.01591 0.00579 48 1PZ 0.01063 -0.00944 0.08918 -0.03867 -0.00200 49 19 O 1S 0.04510 -0.02365 0.30619 0.02085 -0.00065 50 1PX 0.00683 -0.00757 0.05112 0.00143 -0.00213 51 1PY -0.00296 0.00283 0.10120 0.01688 0.00200 52 1PZ -0.00079 0.00184 0.05192 -0.01661 -0.00330 53 20 O 1S -0.04510 -0.02367 -0.30619 -0.02086 -0.00062 54 1PX -0.00683 -0.00757 -0.05119 -0.00144 -0.00214 55 1PY -0.00297 -0.00284 0.10124 0.01686 -0.00204 56 1PZ 0.00078 0.00183 -0.05177 0.01664 -0.00331 57 21 O 1S 0.00001 -0.07240 0.00000 0.00000 0.01764 58 1PX 0.00000 -0.01160 0.00010 0.00002 0.01153 59 1PY -0.00498 -0.00001 -0.25905 -0.05187 0.00006 60 1PZ 0.00000 0.00419 -0.00020 -0.00004 0.00237 61 22 H 1S -0.08868 0.16366 -0.00820 -0.18807 -0.08650 62 23 H 1S 0.08866 0.16368 0.00820 0.18807 -0.08649 11 12 13 14 15 O O O O O Eigenvalues -- -0.84209 -0.83222 -0.68884 -0.66344 -0.65174 1 1 C 1S -0.02074 0.01206 -0.01112 -0.00801 -0.02767 2 1PX 0.04316 -0.01397 0.03190 -0.06424 0.03522 3 1PY -0.00643 -0.00314 -0.05923 0.18285 0.28753 4 1PZ 0.02802 -0.00037 -0.02430 0.05220 -0.00513 5 2 C 1S -0.06073 0.02778 -0.00235 -0.01996 -0.02941 6 1PX 0.00629 -0.02231 -0.00199 0.05456 0.17283 7 1PY 0.03385 0.00327 -0.02964 0.09074 0.17464 8 1PZ -0.01049 0.01272 -0.07166 0.16971 0.20547 9 3 C 1S 0.06078 0.02777 -0.00234 -0.01998 -0.02940 10 1PX -0.00634 -0.02231 -0.00202 0.05465 0.17298 11 1PY 0.03377 -0.00331 0.02976 -0.09098 -0.17483 12 1PZ 0.01050 0.01271 -0.07161 0.16958 0.20517 13 4 C 1S 0.02065 0.01205 -0.01112 -0.00798 -0.02769 14 1PX -0.04315 -0.01397 0.03185 -0.06408 0.03546 15 1PY -0.00645 0.00313 0.05929 -0.18298 -0.28750 16 1PZ -0.02804 -0.00037 -0.02421 0.05191 -0.00561 17 5 C 1S -0.03605 -0.01887 0.00595 0.01312 -0.03032 18 1PX -0.00394 0.00859 0.05038 -0.19060 0.00163 19 1PY -0.01747 0.01174 0.01981 -0.09294 -0.11108 20 1PZ -0.00072 -0.00919 0.03174 -0.04702 -0.20071 21 6 C 1S 0.03608 -0.01888 0.00595 0.01314 -0.03033 22 1PX 0.00398 0.00860 0.05039 -0.19067 0.00153 23 1PY -0.01743 -0.01172 -0.01982 0.09286 0.11141 24 1PZ 0.00073 -0.00921 0.03171 -0.04686 -0.20054 25 7 H 1S -0.03005 0.01013 0.04399 -0.13619 -0.22383 26 8 H 1S 0.01676 -0.01215 0.00636 0.02529 -0.14849 27 9 H 1S 0.00038 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0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.79999 47 1PY 0.00000 0.84104 48 1PZ 0.00000 0.00000 0.80226 49 19 O 1S 0.00000 0.00000 0.00000 1.91014 50 1PX 0.00000 0.00000 0.00000 0.00000 1.54110 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.24596 52 1PZ 0.00000 1.54178 53 20 O 1S 0.00000 0.00000 1.91014 54 1PX 0.00000 0.00000 0.00000 1.54076 55 1PY 0.00000 0.00000 0.00000 0.00000 1.24565 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.54242 57 21 O 1S 0.00000 1.88462 58 1PX 0.00000 0.00000 1.59232 59 1PY 0.00000 0.00000 0.00000 1.19109 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.59261 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90312 62 23 H 1S 0.00000 0.90312 Gross orbital populations: 1 1 1 C 1S 1.23498 2 1PX 0.97016 3 1PY 0.99778 4 1PZ 0.95073 5 2 C 1S 1.21753 6 1PX 0.99657 7 1PY 0.93806 8 1PZ 0.99937 9 3 C 1S 1.21753 10 1PX 0.99660 11 1PY 0.93810 12 1PZ 0.99930 13 4 C 1S 1.23498 14 1PX 0.97017 15 1PY 0.99779 16 1PZ 0.95071 17 5 C 1S 1.21008 18 1PX 1.01895 19 1PY 0.94338 20 1PZ 0.97105 21 6 C 1S 1.21008 22 1PX 1.01898 23 1PY 0.94344 24 1PZ 0.97095 25 7 H 1S 0.86868 26 8 H 1S 0.89934 27 9 H 1S 0.86742 28 10 H 1S 0.89934 29 11 H 1S 0.86742 30 12 H 1S 0.86868 31 13 C 1S 1.24637 32 1PX 0.96902 33 1PY 0.95893 34 1PZ 0.97845 35 14 H 1S 0.80903 36 15 C 1S 1.24637 37 1PX 0.96908 38 1PY 0.95900 39 1PZ 0.97833 40 16 H 1S 0.80903 41 17 C 1S 1.23841 42 1PX 0.80004 43 1PY 0.84109 44 1PZ 0.80216 45 18 C 1S 1.23841 46 1PX 0.79999 47 1PY 0.84104 48 1PZ 0.80226 49 19 O 1S 1.91014 50 1PX 1.54110 51 1PY 1.24596 52 1PZ 1.54178 53 20 O 1S 1.91014 54 1PX 1.54076 55 1PY 1.24565 56 1PZ 1.54242 57 21 O 1S 1.88462 58 1PX 1.59232 59 1PY 1.19109 60 1PZ 1.59261 61 22 H 1S 0.90312 62 23 H 1S 0.90312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153652 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151531 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151530 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153653 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143452 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143455 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.868682 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.899339 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867422 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.899339 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867422 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868682 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.152766 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.809033 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.152769 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.809033 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.681691 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.681693 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.238984 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.238986 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.260641 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.903124 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.903119 Mulliken charges: 1 1 C -0.153652 2 C -0.151531 3 C -0.151530 4 C -0.153653 5 C -0.143452 6 C -0.143455 7 H 0.131318 8 H 0.100661 9 H 0.132578 10 H 0.100661 11 H 0.132578 12 H 0.131318 13 C -0.152766 14 H 0.190967 15 C -0.152769 16 H 0.190967 17 C 0.318309 18 C 0.318307 19 O -0.238984 20 O -0.238986 21 O -0.260641 22 H 0.096876 23 H 0.096881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021074 2 C -0.020213 3 C -0.020212 4 C -0.021076 5 C 0.054085 6 C 0.054086 13 C 0.038201 15 C 0.038198 17 C 0.318309 18 C 0.318307 19 O -0.238984 20 O -0.238986 21 O -0.260641 APT charges: 1 1 C -0.153652 2 C -0.151531 3 C -0.151530 4 C -0.153653 5 C -0.143452 6 C -0.143455 7 H 0.131318 8 H 0.100661 9 H 0.132578 10 H 0.100661 11 H 0.132578 12 H 0.131318 13 C -0.152766 14 H 0.190967 15 C -0.152769 16 H 0.190967 17 C 0.318309 18 C 0.318307 19 O -0.238984 20 O -0.238986 21 O -0.260641 22 H 0.096876 23 H 0.096881 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021074 2 C -0.020213 3 C -0.020212 4 C -0.021076 5 C 0.054085 6 C 0.054086 13 C 0.038201 15 C 0.038198 17 C 0.318309 18 C 0.318307 19 O -0.238984 20 O -0.238986 21 O -0.260641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4884 Y= 0.0005 Z= -2.5089 Tot= 4.2969 N-N= 4.639926437138D+02 E-N=-8.300589178408D+02 KE=-4.703471821227D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.559905 -1.349282 2 O -1.457963 -1.216142 3 O -1.439550 -1.337442 4 O -1.386184 -1.149838 5 O -1.266608 -1.115337 6 O -1.179188 -1.103087 7 O -1.176004 -1.111316 8 O -0.982392 -0.878454 9 O -0.895971 -0.848103 10 O -0.849458 -0.808681 11 O -0.842092 -0.751925 12 O -0.832217 -0.750141 13 O -0.688839 -0.623567 14 O -0.663443 -0.618821 15 O -0.651740 -0.624778 16 O -0.646783 -0.583678 17 O -0.626100 -0.646899 18 O -0.605280 -0.522105 19 O -0.580755 -0.574410 20 O -0.569784 -0.500573 21 O -0.561952 -0.514493 22 O -0.560656 -0.512651 23 O -0.560535 -0.511076 24 O -0.530122 -0.522772 25 O -0.507062 -0.506528 26 O -0.472209 -0.429062 27 O -0.466756 -0.503982 28 O -0.454347 -0.447879 29 O -0.447813 -0.444657 30 O -0.444995 -0.395926 31 O -0.437127 -0.392387 32 O -0.435728 -0.440422 33 O -0.407665 -0.403642 34 O -0.337941 -0.377305 35 V -0.049393 -0.298891 36 V -0.004365 -0.295719 37 V 0.041164 -0.224695 38 V 0.043266 -0.234489 39 V 0.052200 -0.244570 40 V 0.060913 -0.251571 41 V 0.073101 -0.269056 42 V 0.089884 -0.199912 43 V 0.124858 -0.254591 44 V 0.125072 -0.254923 45 V 0.131083 -0.195458 46 V 0.132334 -0.292532 47 V 0.136394 -0.269816 48 V 0.138940 -0.301476 49 V 0.143861 -0.232145 50 V 0.145420 -0.289131 51 V 0.146186 -0.213495 52 V 0.158466 -0.278517 53 V 0.164034 -0.286856 54 V 0.166497 -0.256217 55 V 0.172199 -0.225280 56 V 0.176559 -0.207661 57 V 0.183370 -0.110007 58 V 0.194746 -0.185411 59 V 0.194887 -0.167098 60 V 0.206191 -0.169879 61 V 0.214049 -0.077873 62 V 0.216704 -0.087388 Total kinetic energy from orbitals=-4.703471821227D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.262 -0.046 114.725 25.035 0.055 56.092 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005023666 -0.000424241 0.003146186 2 6 -0.000240166 -0.000085508 0.000191875 3 6 -0.000240115 0.000085201 0.000191804 4 6 -0.005023723 0.000415103 0.003146648 5 6 -0.002236991 0.000015710 0.001571232 6 6 -0.002237068 -0.000019913 0.001571467 7 1 0.000080664 0.000008264 -0.000051937 8 1 0.000110186 -0.000005945 0.000275884 9 1 -0.000763573 0.000018624 0.000486828 10 1 0.000110208 0.000005618 0.000275837 11 1 -0.000763612 -0.000020042 0.000486822 12 1 0.000080688 -0.000008104 -0.000051981 13 6 0.004624569 0.000060740 -0.003915490 14 1 0.000320299 0.000007922 -0.000262527 15 6 0.004625211 -0.000051220 -0.003916308 16 1 0.000320446 -0.000007292 -0.000262718 17 6 0.002258955 0.000005980 -0.001510324 18 6 0.002258974 -0.000001757 -0.001510433 19 8 0.000681065 -0.000011647 0.000112618 20 8 0.000682359 0.000012164 0.000111145 21 8 0.000688270 0.000000150 0.000305581 22 1 -0.000156486 -0.000037498 -0.000196153 23 1 -0.000156496 0.000037690 -0.000196056 ------------------------------------------------------------------- Cartesian Forces: Max 0.005023723 RMS 0.001605383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000231 at pt 69 Maximum DWI gradient std dev = 0.004968708 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.97910 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679836 -1.405684 0.283711 2 6 0 -2.360839 -0.723906 -0.655157 3 6 0 -2.361448 0.722971 -0.653963 4 6 0 -1.681000 1.403774 0.286013 5 6 0 -1.083447 0.759331 1.480801 6 6 0 -1.082868 -0.762705 1.479579 7 1 0 -2.880583 -1.233292 -1.480200 8 1 0 -1.665503 -1.125600 2.373297 9 1 0 -1.586965 2.500897 0.245956 10 1 0 -1.666281 1.120344 2.375151 11 1 0 -1.584873 -2.502660 0.241849 12 1 0 -2.881641 1.233279 -1.478153 13 6 0 0.441035 -0.675018 -1.288044 14 1 0 -0.134180 -1.378755 -1.890312 15 6 0 0.440478 0.677450 -1.287001 16 1 0 -0.135329 1.381641 -1.888170 17 6 0 1.437184 -1.136569 -0.273258 18 6 0 1.436279 1.138253 -0.271534 19 8 0 1.821476 2.224221 0.122399 20 8 0 1.823209 -2.222827 0.119064 21 8 0 2.021615 0.000623 0.322634 22 1 0 -0.032673 1.135596 1.626094 23 1 0 -0.031819 -1.138401 1.624358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345384 0.000000 3 C 2.423840 1.446878 0.000000 4 C 2.809459 2.423841 1.345384 0.000000 5 C 2.544798 2.897247 2.488338 1.483204 0.000000 6 C 1.483204 2.488335 2.897240 2.544797 1.522036 7 H 2.140769 1.100138 2.186123 3.393026 3.995969 8 H 2.108322 3.133110 3.614672 3.279439 2.165248 9 H 3.907867 3.436603 2.137920 1.101874 2.193496 10 H 3.279501 3.614752 3.133160 2.108327 1.126893 11 H 1.101874 2.137921 3.436604 3.907866 3.525197 12 H 3.393026 2.186123 1.100138 2.140769 3.494787 13 C 2.739047 2.872879 3.195363 3.361854 3.471010 14 H 2.667611 2.629152 3.302504 3.856359 4.103282 15 C 3.361892 3.195372 2.872908 2.739086 3.160662 16 H 3.856391 3.302506 2.629205 2.667707 3.554739 17 C 3.177805 3.839415 4.246461 4.060689 3.608980 18 C 4.060798 4.246517 3.839458 3.177858 3.092455 19 O 5.045931 5.175694 4.511468 3.601005 3.525584 20 O 3.600854 4.511367 5.175582 5.045749 4.381351 21 O 3.959792 4.548287 4.548271 3.959738 3.399765 22 H 3.312589 3.752627 3.285136 2.141195 1.125528 23 H 2.141199 3.285167 3.752682 3.312644 2.174377 6 7 8 9 10 6 C 0.000000 7 H 3.494785 0.000000 8 H 1.126893 4.041961 0.000000 9 H 3.525200 4.312451 4.205142 0.000000 10 H 2.165247 4.677377 2.245945 2.538835 0.000000 11 H 2.193497 2.501122 2.538871 5.003559 4.205207 12 H 3.995962 2.466572 4.677282 2.501119 4.042005 13 C 3.160650 3.373683 4.248052 4.068461 4.591634 14 H 3.554672 2.780661 4.537334 4.661107 5.175616 15 C 3.471108 3.836366 4.591724 3.128170 4.248052 16 H 4.103387 3.813231 5.175692 2.813268 4.537400 17 C 3.092389 4.484325 4.078117 4.758804 4.662534 18 C 3.609174 5.071528 4.662747 3.356277 4.078129 19 O 4.381652 6.052444 5.333561 3.421883 4.296264 20 O 3.525370 5.065815 4.296113 5.827431 5.333222 21 O 3.399853 5.366963 4.366742 4.390797 4.366598 22 H 2.174378 4.834386 2.887465 2.486896 1.797219 23 H 1.125527 4.214586 1.797219 4.190818 2.887401 11 12 13 14 15 11 H 0.000000 12 H 4.312453 0.000000 13 C 3.128123 3.836393 0.000000 14 H 2.813145 3.813284 1.090341 0.000000 15 C 4.068480 3.373716 1.352468 2.218602 0.000000 16 H 4.661111 2.780711 2.218601 2.760396 1.090341 17 C 3.356243 5.071508 1.495036 2.267753 2.304726 18 C 4.758905 4.484349 2.304725 3.379662 1.495036 19 O 5.827598 5.065870 3.507215 4.566950 2.507203 20 O 3.421755 6.052386 2.507204 2.929406 3.507216 21 O 4.390867 5.366953 2.355633 3.383381 2.355634 22 H 4.190748 4.214559 3.463369 4.324046 2.986619 23 H 2.486868 4.834451 2.986704 3.524365 3.463580 16 17 18 19 20 16 H 0.000000 17 C 3.379663 0.000000 18 C 2.267752 2.274824 0.000000 19 O 2.929405 3.405751 1.217738 0.000000 20 O 4.566951 1.217739 3.405751 4.447050 0.000000 21 O 3.383381 1.410622 1.410623 2.241548 2.241548 22 H 3.524362 3.306168 2.399753 2.623752 4.122431 23 H 4.324254 2.399774 3.306489 4.122840 2.623551 21 22 23 21 O 0.000000 22 H 2.684636 0.000000 23 H 2.684856 2.273997 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1627507 0.8152682 0.6457738 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.4425210988 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000274 0.000000 0.000183 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. 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) = -0.803860218594E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9983 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 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= 69 RMS=1.28D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.25D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.09D-06 Max=3.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.89D-07 Max=5.24D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.78D-08 Max=1.72D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=2.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.55976 -1.45823 -1.43868 -1.38657 -1.26743 Alpha occ. eigenvalues -- -1.17866 -1.17564 -0.98273 -0.89576 -0.84899 Alpha occ. eigenvalues -- -0.84238 -0.83262 -0.68898 -0.66314 -0.65159 Alpha occ. eigenvalues -- -0.64705 -0.62549 -0.60561 -0.58070 -0.56943 Alpha occ. eigenvalues -- -0.56205 -0.56117 -0.56072 -0.52981 -0.50662 Alpha occ. eigenvalues -- -0.47231 -0.46688 -0.45370 -0.44737 -0.44522 Alpha occ. eigenvalues -- -0.43739 -0.43541 -0.40906 -0.33777 Alpha virt. eigenvalues -- -0.04973 -0.00380 0.04091 0.04303 0.05186 Alpha virt. eigenvalues -- 0.06142 0.07275 0.08957 0.12528 0.12534 Alpha virt. eigenvalues -- 0.13076 0.13264 0.13614 0.13933 0.14361 Alpha virt. eigenvalues -- 0.14576 0.14650 0.15879 0.16429 0.16686 Alpha virt. eigenvalues -- 0.17260 0.17698 0.18309 0.19529 0.19537 Alpha virt. eigenvalues -- 0.20664 0.21378 0.21643 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55976 -1.45823 -1.43868 -1.38657 -1.26743 1 1 C 1S 0.07414 -0.01482 0.36468 0.04577 0.05848 2 1PX 0.00801 -0.00459 -0.01457 -0.00326 -0.01064 3 1PY 0.02107 0.00005 0.10431 0.01111 0.01628 4 1PZ -0.00260 0.00025 -0.00692 0.00280 0.02414 5 2 C 1S 0.06638 -0.00575 0.37106 0.04279 0.03657 6 1PX 0.01775 -0.00266 0.06069 0.00410 -0.00613 7 1PY 0.00808 0.00338 0.04661 0.00463 0.00320 8 1PZ 0.01331 -0.00154 0.08036 0.01162 0.02371 9 3 C 1S 0.06638 0.00570 0.37106 0.04279 0.03658 10 1PX 0.01776 0.00265 0.06073 0.00410 -0.00612 11 1PY -0.00808 0.00338 -0.04669 -0.00464 -0.00325 12 1PZ 0.01329 0.00153 0.08028 0.01162 0.02370 13 4 C 1S 0.07414 0.01478 0.36468 0.04577 0.05848 14 1PX 0.00803 0.00459 -0.01448 -0.00325 -0.01063 15 1PY -0.02106 0.00007 -0.10431 -0.01112 -0.01633 16 1PZ -0.00263 -0.00025 -0.00709 0.00278 0.02411 17 5 C 1S 0.07755 0.01151 0.33780 0.04683 0.10215 18 1PX 0.00342 0.00341 -0.03958 -0.00603 -0.01238 19 1PY -0.00985 0.00596 -0.04611 -0.00495 -0.01633 20 1PZ -0.01880 -0.00339 -0.07234 -0.00702 -0.00258 21 6 C 1S 0.07755 -0.01155 0.33780 0.04684 0.10215 22 1PX 0.00341 -0.00341 -0.03961 -0.00603 -0.01239 23 1PY 0.00988 0.00594 0.04620 0.00496 0.01632 24 1PZ -0.01878 0.00341 -0.07227 -0.00701 -0.00255 25 7 H 1S 0.01718 -0.00196 0.09776 0.01105 0.00624 26 8 H 1S 0.02109 -0.00321 0.10452 0.01569 0.03768 27 9 H 1S 0.02168 0.00717 0.09704 0.01353 0.01349 28 10 H 1S 0.02109 0.00320 0.10452 0.01569 0.03768 29 11 H 1S 0.02169 -0.00718 0.09704 0.01353 0.01348 30 12 H 1S 0.01718 0.00194 0.09776 0.01105 0.00624 31 13 C 1S 0.26958 -0.06265 0.05402 -0.12693 -0.49835 32 1PX 0.06091 -0.02709 -0.03553 -0.01813 -0.01671 33 1PY 0.05728 0.04439 0.01511 -0.06778 -0.13055 34 1PZ 0.06871 -0.02804 0.00062 -0.01332 -0.00831 35 14 H 1S 0.06445 -0.02419 0.03152 -0.02166 -0.14914 36 15 C 1S 0.26958 0.06265 0.05403 -0.12693 -0.49835 37 1PX 0.06096 0.02706 -0.03551 -0.01818 -0.01681 38 1PY -0.05733 0.04437 -0.01514 0.06778 0.13055 39 1PZ 0.06862 0.02811 0.00060 -0.01322 -0.00811 40 16 H 1S 0.06445 0.02418 0.03152 -0.02166 -0.14914 41 17 C 1S 0.39691 -0.33292 -0.08146 0.06423 -0.06368 42 1PX 0.02748 -0.06351 -0.04625 0.04129 0.14787 43 1PY 0.07139 0.17896 0.01569 -0.29484 0.02517 44 1PZ 0.03254 -0.06547 -0.02848 0.04470 0.15620 45 18 C 1S 0.39691 0.33293 -0.08142 0.06424 -0.06368 46 1PX 0.02754 0.06338 -0.04623 0.04106 0.14789 47 1PY -0.07142 0.17891 -0.01566 0.29481 -0.02529 48 1PZ 0.03243 0.06574 -0.02849 0.04514 0.15616 49 19 O 1S 0.24597 0.54754 -0.12326 0.51723 0.04168 50 1PX -0.03145 -0.05866 0.00574 -0.04974 0.02503 51 1PY -0.10503 -0.16149 0.03887 -0.10597 -0.01922 52 1PZ -0.03051 -0.05925 0.01182 -0.04960 0.02751 53 20 O 1S 0.24597 -0.54752 -0.12333 0.51723 0.04168 54 1PX -0.03153 0.05878 0.00578 -0.04982 0.02501 55 1PY 0.10505 -0.16153 -0.03891 0.10600 0.01920 56 1PZ -0.03035 0.05901 0.01177 -0.04945 0.02753 57 21 O 1S 0.52974 0.00001 -0.14813 -0.41687 0.52504 58 1PX -0.11358 -0.00005 0.01295 0.07374 -0.00094 59 1PY 0.00004 0.11989 0.00000 -0.00003 0.00000 60 1PZ -0.11296 0.00009 0.02219 0.07637 0.00254 61 22 H 1S 0.04190 0.01615 0.09759 0.01583 0.03008 62 23 H 1S 0.04190 -0.01616 0.09758 0.01584 0.03008 6 7 8 9 10 O O O O O Eigenvalues -- -1.17866 -1.17564 -0.98273 -0.89576 -0.84899 1 1 C 1S 0.49090 -0.03918 -0.05311 -0.01877 0.39205 2 1PX -0.01808 0.10895 0.02398 0.15684 0.01524 3 1PY 0.02025 -0.01755 -0.00337 -0.01004 -0.11997 4 1PZ -0.01592 0.17941 -0.00301 0.26897 0.00189 5 2 C 1S 0.27366 -0.41241 -0.03822 -0.30253 -0.22322 6 1PX 0.06411 0.00268 0.00078 -0.01337 0.12735 7 1PY -0.15764 -0.07737 0.02195 0.16822 -0.23950 8 1PZ 0.08454 0.01709 -0.01568 0.00156 0.17573 9 3 C 1S -0.27359 -0.41246 0.03822 0.30253 -0.22320 10 1PX -0.06398 0.00260 -0.00080 0.01323 0.12715 11 1PY -0.15756 0.07732 0.02192 0.16824 0.23933 12 1PZ -0.08480 0.01721 0.01572 -0.00128 0.17612 13 4 C 1S -0.49089 -0.03926 0.05311 0.01877 0.39206 14 1PX 0.01804 0.10894 -0.02397 -0.15684 0.01513 15 1PY 0.02023 0.01735 -0.00340 -0.00973 0.11997 16 1PZ 0.01592 0.17944 0.00300 -0.26898 0.00208 17 5 C 1S -0.24181 0.43396 0.01796 -0.38054 -0.16480 18 1PX 0.03978 0.02329 -0.01591 -0.00814 -0.07715 19 1PY -0.12334 -0.08428 0.00955 -0.18153 0.17159 20 1PZ 0.07862 0.03651 -0.00441 -0.00931 -0.16450 21 6 C 1S 0.24173 0.43400 -0.01796 0.38055 -0.16479 22 1PX -0.03968 0.02322 0.01591 0.00828 -0.07700 23 1PY -0.12325 0.08422 0.00955 -0.18154 -0.17139 24 1PZ -0.07883 0.03663 0.00442 0.00902 -0.16478 25 7 H 1S 0.09634 -0.15022 -0.01375 -0.16158 -0.13970 26 8 H 1S 0.08978 0.15932 -0.01080 0.18167 -0.08583 27 9 H 1S -0.18013 -0.00576 0.01625 -0.00085 0.22937 28 10 H 1S -0.08981 0.15931 0.01080 -0.18167 -0.08583 29 11 H 1S 0.18013 -0.00573 -0.01625 0.00084 0.22937 30 12 H 1S -0.09631 -0.15023 0.01375 0.16158 -0.13969 31 13 C 1S 0.04827 0.02891 0.33012 -0.05145 -0.00581 32 1PX -0.01073 0.01762 0.07163 0.00962 -0.00778 33 1PY -0.02871 0.00905 -0.18591 0.03168 -0.01981 34 1PZ 0.01035 0.01356 0.06851 0.00983 0.00905 35 14 H 1S 0.03652 -0.00659 0.15384 -0.04597 0.00609 36 15 C 1S -0.04828 0.02890 -0.33012 0.05145 -0.00588 37 1PX 0.01075 0.01763 -0.07148 -0.00965 -0.00778 38 1PY -0.02868 -0.00906 -0.18586 0.03169 0.01975 39 1PZ -0.01040 0.01355 -0.06880 -0.00978 0.00909 40 16 H 1S -0.03652 -0.00659 -0.15384 0.04596 0.00604 41 17 C 1S 0.01937 0.01052 0.37992 0.01277 0.00096 42 1PX -0.02576 -0.02883 -0.08688 0.01338 -0.00200 43 1PY 0.01268 0.00309 0.11500 0.01575 -0.00485 44 1PZ -0.01012 -0.00922 -0.08978 0.03823 -0.00373 45 18 C 1S -0.01937 0.01052 -0.37992 -0.01276 0.00100 46 1PX 0.02576 -0.02882 0.08679 -0.01339 -0.00195 47 1PY 0.01269 -0.00309 0.11493 0.01580 0.00482 48 1PZ 0.01014 -0.00922 0.08995 -0.03821 -0.00367 49 19 O 1S 0.04326 -0.02310 0.30628 0.02062 -0.00311 50 1PX 0.00660 -0.00741 0.05071 0.00142 -0.00269 51 1PY -0.00279 0.00274 0.10114 0.01675 0.00023 52 1PZ -0.00083 0.00184 0.05239 -0.01639 -0.00449 53 20 O 1S -0.04326 -0.02311 -0.30628 -0.02063 -0.00307 54 1PX -0.00659 -0.00741 -0.05079 -0.00144 -0.00271 55 1PY -0.00279 -0.00275 0.10118 0.01672 -0.00027 56 1PZ 0.00082 0.00184 -0.05224 0.01641 -0.00451 57 21 O 1S 0.00001 -0.07024 0.00000 0.00000 0.01255 58 1PX 0.00000 -0.01139 0.00010 0.00002 0.00899 59 1PY -0.00491 -0.00001 -0.25889 -0.05144 0.00007 60 1PZ 0.00000 0.00416 -0.00020 -0.00004 -0.00080 61 22 H 1S -0.08883 0.16365 -0.00844 -0.18779 -0.08644 62 23 H 1S 0.08880 0.16367 0.00844 0.18779 -0.08644 11 12 13 14 15 O O O O O Eigenvalues -- -0.84238 -0.83262 -0.68898 -0.66314 -0.65159 1 1 C 1S -0.02001 0.00652 -0.01014 -0.00806 -0.02724 2 1PX 0.04132 -0.01357 0.03017 -0.06165 0.03498 3 1PY -0.00601 -0.00115 -0.05597 0.18058 0.29009 4 1PZ 0.02829 -0.00097 -0.02256 0.05133 -0.00541 5 2 C 1S -0.05869 0.02942 -0.00277 -0.01927 -0.02972 6 1PX 0.00620 -0.02307 -0.00051 0.05188 0.17278 7 1PY 0.03273 0.00625 -0.02858 0.09068 0.17473 8 1PZ -0.01020 0.01017 -0.06758 0.16652 0.21000 9 3 C 1S 0.05874 0.02941 -0.00277 -0.01929 -0.02970 10 1PX -0.00626 -0.02306 -0.00054 0.05196 0.17293 11 1PY 0.03265 -0.00629 0.02870 -0.09092 -0.17493 12 1PZ 0.01021 0.01015 -0.06753 0.16638 0.20969 13 4 C 1S 0.01992 0.00652 -0.01014 -0.00804 -0.02726 14 1PX -0.04131 -0.01357 0.03011 -0.06149 0.03522 15 1PY -0.00602 0.00114 0.05603 -0.18070 -0.29006 16 1PZ -0.02830 -0.00097 -0.02247 0.05104 -0.00589 17 5 C 1S -0.03638 -0.01634 0.00527 0.01355 -0.03002 18 1PX -0.00358 0.00950 0.04765 -0.18799 -0.00224 19 1PY -0.01761 0.00894 0.01924 -0.09229 -0.11223 20 1PZ -0.00083 -0.00676 0.02906 -0.04560 -0.20168 21 6 C 1S 0.03642 -0.01634 0.00527 0.01357 -0.03003 22 1PX 0.00362 0.00950 0.04767 -0.18806 -0.00233 23 1PY -0.01757 -0.00892 -0.01925 0.09222 0.11256 24 1PZ 0.00084 -0.00678 0.02903 -0.04544 -0.20151 25 7 H 1S -0.02896 0.01126 0.04119 -0.13361 -0.22612 26 8 H 1S 0.01710 -0.01081 0.00581 0.02433 -0.14851 27 9 H 1S 0.00074 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0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.23846 42 1PX 0.00000 0.79905 43 1PY 0.00000 0.00000 0.84113 44 1PZ 0.00000 0.00000 0.00000 0.80333 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.23846 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.79900 47 1PY 0.00000 0.84108 48 1PZ 0.00000 0.00000 0.80343 49 19 O 1S 0.00000 0.00000 0.00000 1.91014 50 1PX 0.00000 0.00000 0.00000 0.00000 1.53857 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.24586 52 1PZ 0.00000 1.54383 53 20 O 1S 0.00000 0.00000 1.91014 54 1PX 0.00000 0.00000 0.00000 1.53824 55 1PY 0.00000 0.00000 0.00000 0.00000 1.24554 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.54448 57 21 O 1S 0.00000 1.88463 58 1PX 0.00000 0.00000 1.59644 59 1PY 0.00000 0.00000 0.00000 1.19109 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.58835 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90345 62 23 H 1S 0.00000 0.90345 Gross orbital populations: 1 1 1 C 1S 1.23474 2 1PX 0.97132 3 1PY 0.99752 4 1PZ 0.95030 5 2 C 1S 1.21740 6 1PX 0.99819 7 1PY 0.93799 8 1PZ 0.99826 9 3 C 1S 1.21740 10 1PX 0.99822 11 1PY 0.93803 12 1PZ 0.99819 13 4 C 1S 1.23474 14 1PX 0.97133 15 1PY 0.99753 16 1PZ 0.95028 17 5 C 1S 1.20998 18 1PX 1.01808 19 1PY 0.94332 20 1PZ 0.97179 21 6 C 1S 1.20998 22 1PX 1.01811 23 1PY 0.94339 24 1PZ 0.97169 25 7 H 1S 0.86896 26 8 H 1S 0.89953 27 9 H 1S 0.86774 28 10 H 1S 0.89953 29 11 H 1S 0.86774 30 12 H 1S 0.86896 31 13 C 1S 1.24642 32 1PX 0.96908 33 1PY 0.95901 34 1PZ 0.97745 35 14 H 1S 0.80885 36 15 C 1S 1.24642 37 1PX 0.96914 38 1PY 0.95908 39 1PZ 0.97733 40 16 H 1S 0.80885 41 17 C 1S 1.23846 42 1PX 0.79905 43 1PY 0.84113 44 1PZ 0.80333 45 18 C 1S 1.23846 46 1PX 0.79900 47 1PY 0.84108 48 1PZ 0.80343 49 19 O 1S 1.91014 50 1PX 1.53857 51 1PY 1.24586 52 1PZ 1.54383 53 20 O 1S 1.91014 54 1PX 1.53824 55 1PY 1.24554 56 1PZ 1.54448 57 21 O 1S 1.88463 58 1PX 1.59644 59 1PY 1.19109 60 1PZ 1.58835 61 22 H 1S 0.90345 62 23 H 1S 0.90345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153873 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151837 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151835 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153874 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143172 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.868958 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.899529 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867738 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.899529 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867737 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868958 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151967 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808851 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151970 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808851 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.681970 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.681971 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.238392 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.238394 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.260521 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.903453 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.903448 Mulliken charges: 1 1 C -0.153873 2 C -0.151837 3 C -0.151835 4 C -0.153874 5 C -0.143170 6 C -0.143172 7 H 0.131042 8 H 0.100471 9 H 0.132262 10 H 0.100471 11 H 0.132263 12 H 0.131042 13 C -0.151967 14 H 0.191149 15 C -0.151970 16 H 0.191149 17 C 0.318030 18 C 0.318029 19 O -0.238392 20 O -0.238394 21 O -0.260521 22 H 0.096547 23 H 0.096552 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021610 2 C -0.020795 3 C -0.020794 4 C -0.021612 5 C 0.053848 6 C 0.053850 13 C 0.039182 15 C 0.039179 17 C 0.318030 18 C 0.318029 19 O -0.238392 20 O -0.238394 21 O -0.260521 APT charges: 1 1 C -0.153873 2 C -0.151837 3 C -0.151835 4 C -0.153874 5 C -0.143170 6 C -0.143172 7 H 0.131042 8 H 0.100471 9 H 0.132262 10 H 0.100471 11 H 0.132263 12 H 0.131042 13 C -0.151967 14 H 0.191149 15 C -0.151970 16 H 0.191149 17 C 0.318030 18 C 0.318029 19 O -0.238392 20 O -0.238394 21 O -0.260521 22 H 0.096547 23 H 0.096552 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021610 2 C -0.020795 3 C -0.020794 4 C -0.021612 5 C 0.053848 6 C 0.053850 13 C 0.039182 15 C 0.039179 17 C 0.318030 18 C 0.318029 19 O -0.238392 20 O -0.238394 21 O -0.260521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4349 Y= 0.0005 Z= -2.5376 Tot= 4.2706 N-N= 4.634425210988D+02 E-N=-8.289720117568D+02 KE=-4.702391737164D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.559763 -1.348052 2 O -1.458226 -1.215993 3 O -1.438678 -1.337704 4 O -1.386567 -1.149776 5 O -1.267431 -1.115162 6 O -1.178661 -1.102719 7 O -1.175643 -1.111271 8 O -0.982734 -0.878351 9 O -0.895764 -0.847983 10 O -0.848986 -0.808382 11 O -0.842379 -0.751818 12 O -0.832616 -0.750009 13 O -0.688981 -0.623047 14 O -0.663144 -0.617649 15 O -0.651590 -0.625300 16 O -0.647049 -0.583590 17 O -0.625491 -0.646488 18 O -0.605615 -0.521941 19 O -0.580705 -0.575156 20 O -0.569431 -0.500504 21 O -0.562051 -0.513609 22 O -0.561172 -0.512432 23 O -0.560721 -0.511222 24 O -0.529811 -0.522764 25 O -0.506619 -0.506300 26 O -0.472310 -0.427996 27 O -0.466875 -0.504261 28 O -0.453704 -0.447176 29 O -0.447374 -0.444463 30 O -0.445220 -0.396357 31 O -0.437388 -0.392262 32 O -0.435411 -0.440341 33 O -0.409064 -0.404684 34 O -0.337770 -0.377197 35 V -0.049725 -0.298877 36 V -0.003801 -0.295530 37 V 0.040908 -0.224490 38 V 0.043033 -0.234132 39 V 0.051857 -0.244548 40 V 0.061415 -0.251553 41 V 0.072753 -0.268807 42 V 0.089569 -0.199695 43 V 0.125278 -0.253915 44 V 0.125337 -0.254565 45 V 0.130760 -0.195015 46 V 0.132642 -0.292668 47 V 0.136140 -0.269835 48 V 0.139334 -0.301415 49 V 0.143608 -0.232477 50 V 0.145761 -0.289103 51 V 0.146498 -0.212850 52 V 0.158792 -0.278424 53 V 0.164289 -0.286598 54 V 0.166856 -0.256382 55 V 0.172604 -0.225033 56 V 0.176976 -0.207527 57 V 0.183087 -0.109816 58 V 0.195288 -0.184841 59 V 0.195366 -0.166964 60 V 0.206641 -0.169438 61 V 0.213778 -0.077761 62 V 0.216426 -0.087287 Total kinetic energy from orbitals=-4.702391737164D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.306 -0.047 114.626 25.095 0.054 56.520 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004576310 -0.000332634 0.002843309 2 6 -0.000298208 -0.000072399 0.000245870 3 6 -0.000298166 0.000071944 0.000245811 4 6 -0.004576358 0.000324365 0.002843671 5 6 -0.002218590 0.000014547 0.001512163 6 6 -0.002218665 -0.000018641 0.001512360 7 1 0.000067666 0.000007066 -0.000040247 8 1 0.000072957 -0.000006304 0.000247097 9 1 -0.000686609 0.000005330 0.000433827 10 1 0.000072980 0.000005990 0.000247061 11 1 -0.000686648 -0.000006596 0.000433837 12 1 0.000067688 -0.000006936 -0.000040286 13 6 0.004285946 0.000047107 -0.003566701 14 1 0.000323897 0.000006849 -0.000268218 15 6 0.004286543 -0.000038369 -0.003567439 16 1 0.000324037 -0.000006202 -0.000268392 17 6 0.002081218 0.000002800 -0.001368136 18 6 0.002081240 0.000001048 -0.001368237 19 8 0.000739020 -0.000028309 0.000043880 20 8 0.000740251 0.000028946 0.000042580 21 8 0.000741108 0.000000269 0.000156849 22 1 -0.000162493 -0.000033783 -0.000160374 23 1 -0.000162503 0.000033912 -0.000160284 ------------------------------------------------------------------- Cartesian Forces: Max 0.004576358 RMS 0.001480313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000192 at pt 69 Maximum DWI gradient std dev = 0.004986512 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 4.24441 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.693854 -1.406607 0.292516 2 6 0 -2.361976 -0.724059 -0.654408 3 6 0 -2.362585 0.723122 -0.653215 4 6 0 -1.695018 1.404671 0.294819 5 6 0 -1.090554 0.759306 1.485529 6 6 0 -1.089974 -0.762693 1.484307 7 1 0 -2.878372 -1.233097 -1.481773 8 1 0 -1.663959 -1.126159 2.383165 9 1 0 -1.611665 2.502901 0.261631 10 1 0 -1.664737 1.120890 2.385018 11 1 0 -1.609574 -2.504711 0.257521 12 1 0 -2.879429 1.233089 -1.479728 13 6 0 0.454331 -0.674798 -1.299096 14 1 0 -0.122038 -1.378487 -1.900351 15 6 0 0.453776 0.677257 -1.298055 16 1 0 -0.123181 1.381397 -1.898216 17 6 0 1.443601 -1.136527 -0.277460 18 6 0 1.442696 1.138223 -0.275736 19 8 0 1.823335 2.224193 0.122455 20 8 0 1.825071 -2.222797 0.119117 21 8 0 2.023482 0.000624 0.322912 22 1 0 -0.037878 1.134665 1.620672 23 1 0 -0.037025 -1.137465 1.618939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344962 0.000000 3 C 2.424325 1.447182 0.000000 4 C 2.811279 2.424326 1.344962 0.000000 5 C 2.545276 2.897623 2.488694 1.483126 0.000000 6 C 1.483126 2.488691 2.897617 2.545275 1.522000 7 H 2.140394 1.100144 2.186170 3.393291 3.996354 8 H 2.109587 3.142572 3.623192 3.281349 2.165531 9 H 3.910494 3.437349 2.137390 1.101889 2.193082 10 H 3.281410 3.623271 3.142621 2.109592 1.126725 11 H 1.101889 2.137392 3.437349 3.910493 3.525789 12 H 3.393292 2.186170 1.100144 2.140394 3.495324 13 C 2.771907 2.889573 3.210352 3.388872 3.492486 14 H 2.698159 2.645368 3.315443 3.878016 4.119753 15 C 3.388911 3.210362 2.889604 2.771948 3.184340 16 H 3.878051 3.315450 2.645427 2.698262 3.573868 17 C 3.200224 3.846379 4.252827 4.078740 3.622741 18 C 4.078849 4.252883 3.846422 3.200277 3.108534 19 O 5.057889 5.178082 4.514067 3.616647 3.534771 20 O 3.616498 4.513969 5.177972 5.057708 4.388722 21 O 3.974897 4.551106 4.551090 3.974844 3.409471 22 H 3.311241 3.745968 3.277834 2.139370 1.125737 23 H 2.139373 3.277867 3.746025 3.311298 2.173813 6 7 8 9 10 6 C 0.000000 7 H 3.495322 0.000000 8 H 1.126726 4.052651 0.000000 9 H 3.525792 4.312968 4.204013 0.000000 10 H 2.165529 4.686815 2.247050 2.534077 0.000000 11 H 2.193083 2.500398 2.534112 5.007614 4.204077 12 H 3.996348 2.466187 4.686721 2.500396 4.052694 13 C 3.184326 3.384077 4.271992 4.099022 4.613852 14 H 3.573796 2.791724 4.559572 4.685972 5.195305 15 C 3.492586 3.845311 4.613945 3.167277 4.271994 16 H 4.119863 3.821005 5.195388 2.852770 4.559644 17 C 3.108468 4.487666 4.090960 4.782333 4.674022 18 C 3.622934 5.074378 4.674236 3.388249 4.090972 19 O 4.389021 6.052475 5.338248 3.449098 4.301524 20 O 3.534563 5.066036 4.301378 5.844971 5.337912 21 O 3.409561 5.367227 4.371671 4.413552 4.371525 22 H 2.173815 4.826994 2.887363 2.489151 1.797521 23 H 1.125737 4.206758 1.797522 4.192141 2.887298 11 12 13 14 15 11 H 0.000000 12 H 4.312970 0.000000 13 C 3.167228 3.845337 0.000000 14 H 2.852640 3.821054 1.090361 0.000000 15 C 4.099042 3.384111 1.352055 2.218198 0.000000 16 H 4.685978 2.791779 2.218198 2.759885 1.090361 17 C 3.388215 5.074359 1.495189 2.267939 2.304600 18 C 4.782434 4.487689 2.304599 3.379585 1.495188 19 O 5.845137 5.066090 3.507011 4.566784 2.507299 20 O 3.448972 6.052418 2.507300 2.929563 3.507012 21 O 4.413623 5.367217 2.355704 3.383505 2.355704 22 H 4.192072 4.206730 3.470082 4.326733 2.994981 23 H 2.489122 4.827062 2.995065 3.528558 3.470296 16 17 18 19 20 16 H 0.000000 17 C 3.379585 0.000000 18 C 2.267938 2.274751 0.000000 19 O 2.929563 3.405667 1.217691 0.000000 20 O 4.566785 1.217692 3.405668 4.446991 0.000000 21 O 3.383505 1.410611 1.410612 2.241540 2.241539 22 H 3.528559 3.309985 2.405925 2.625993 4.122838 23 H 4.326947 2.405947 3.310306 4.123245 2.625797 21 22 23 21 O 0.000000 22 H 2.686901 0.000000 23 H 2.687121 2.272131 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1594681 0.8098329 0.6432513 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.8851949322 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000279 0.000000 0.000170 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. 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) = -0.813503398114E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9983 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 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= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.04D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.64D-04 Max=4.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.23D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=2.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.79D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.07D-07 Max=8.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=1.73D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.55963 -1.45847 -1.43786 -1.38692 -1.26820 Alpha occ. eigenvalues -- -1.17814 -1.17528 -0.98306 -0.89553 -0.84854 Alpha occ. eigenvalues -- -0.84266 -0.83298 -0.68911 -0.66283 -0.65143 Alpha occ. eigenvalues -- -0.64730 -0.62492 -0.60592 -0.58067 -0.56907 Alpha occ. eigenvalues -- -0.56214 -0.56166 -0.56089 -0.52950 -0.50619 Alpha occ. eigenvalues -- -0.47242 -0.46697 -0.45309 -0.44695 -0.44543 Alpha occ. eigenvalues -- -0.43763 -0.43509 -0.41037 -0.33758 Alpha virt. eigenvalues -- -0.05004 -0.00326 0.04067 0.04279 0.05155 Alpha virt. eigenvalues -- 0.06191 0.07243 0.08928 0.12561 0.12568 Alpha virt. eigenvalues -- 0.13045 0.13293 0.13590 0.13972 0.14335 Alpha virt. eigenvalues -- 0.14609 0.14683 0.15911 0.16454 0.16721 Alpha virt. eigenvalues -- 0.17300 0.17738 0.18282 0.19580 0.19583 Alpha virt. eigenvalues -- 0.20708 0.21353 0.21617 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55963 -1.45847 -1.43786 -1.38692 -1.26820 1 1 C 1S 0.07077 -0.01416 0.36587 0.04468 0.05658 2 1PX 0.00782 -0.00440 -0.01348 -0.00296 -0.00970 3 1PY 0.02014 0.00003 0.10468 0.01090 0.01568 4 1PZ -0.00251 0.00022 -0.00741 0.00263 0.02295 5 2 C 1S 0.06354 -0.00552 0.37204 0.04158 0.03448 6 1PX 0.01689 -0.00254 0.05979 0.00388 -0.00609 7 1PY 0.00773 0.00324 0.04658 0.00447 0.00287 8 1PZ 0.01281 -0.00149 0.08134 0.01143 0.02299 9 3 C 1S 0.06354 0.00548 0.37204 0.04158 0.03448 10 1PX 0.01689 0.00253 0.05983 0.00388 -0.00609 11 1PY -0.00773 0.00325 -0.04667 -0.00448 -0.00291 12 1PZ 0.01279 0.00148 0.08126 0.01142 0.02298 13 4 C 1S 0.07077 0.01411 0.36587 0.04468 0.05659 14 1PX 0.00783 0.00440 -0.01339 -0.00295 -0.00969 15 1PY -0.02013 0.00005 -0.10468 -0.01091 -0.01573 16 1PZ -0.00254 -0.00022 -0.00758 0.00262 0.02292 17 5 C 1S 0.07455 0.01115 0.33949 0.04578 0.09813 18 1PX 0.00344 0.00334 -0.03974 -0.00585 -0.01185 19 1PY -0.00945 0.00576 -0.04629 -0.00486 -0.01564 20 1PZ -0.01796 -0.00325 -0.07242 -0.00687 -0.00259 21 6 C 1S 0.07455 -0.01119 0.33949 0.04578 0.09812 22 1PX 0.00343 -0.00334 -0.03977 -0.00585 -0.01186 23 1PY 0.00948 0.00575 0.04638 0.00486 0.01563 24 1PZ -0.01794 0.00327 -0.07234 -0.00686 -0.00256 25 7 H 1S 0.01648 -0.00188 0.09803 0.01071 0.00568 26 8 H 1S 0.02026 -0.00311 0.10488 0.01529 0.03611 27 9 H 1S 0.02064 0.00679 0.09740 0.01318 0.01325 28 10 H 1S 0.02026 0.00310 0.10487 0.01529 0.03611 29 11 H 1S 0.02064 -0.00680 0.09740 0.01318 0.01324 30 12 H 1S 0.01648 0.00187 0.09803 0.01071 0.00568 31 13 C 1S 0.26908 -0.06254 0.05211 -0.12809 -0.49876 32 1PX 0.06088 -0.02689 -0.03398 -0.01777 -0.01602 33 1PY 0.05725 0.04433 0.01466 -0.06807 -0.13070 34 1PZ 0.06911 -0.02822 0.00054 -0.01348 -0.00866 35 14 H 1S 0.06408 -0.02411 0.03040 -0.02211 -0.14936 36 15 C 1S 0.26908 0.06254 0.05211 -0.12809 -0.49876 37 1PX 0.06092 0.02686 -0.03396 -0.01782 -0.01613 38 1PY -0.05731 0.04431 -0.01469 0.06808 0.13070 39 1PZ 0.06902 0.02829 0.00052 -0.01337 -0.00846 40 16 H 1S 0.06408 0.02411 0.03040 -0.02212 -0.14936 41 17 C 1S 0.39757 -0.33288 -0.07806 0.06461 -0.06322 42 1PX 0.02753 -0.06280 -0.04438 0.04121 0.14709 43 1PY 0.07141 0.17900 0.01555 -0.29481 0.02567 44 1PZ 0.03311 -0.06621 -0.02764 0.04560 0.15725 45 18 C 1S 0.39757 0.33290 -0.07802 0.06462 -0.06322 46 1PX 0.02759 0.06267 -0.04436 0.04098 0.14711 47 1PY -0.07144 0.17895 -0.01552 0.29478 -0.02579 48 1PZ 0.03300 0.06648 -0.02765 0.04604 0.15721 49 19 O 1S 0.24680 0.54760 -0.11909 0.51783 0.04143 50 1PX -0.03113 -0.05797 0.00536 -0.04916 0.02495 51 1PY -0.10533 -0.16152 0.03742 -0.10622 -0.01928 52 1PZ -0.03092 -0.05990 0.01157 -0.05017 0.02763 53 20 O 1S 0.24680 -0.54758 -0.11915 0.51783 0.04142 54 1PX -0.03121 0.05810 0.00539 -0.04924 0.02494 55 1PY 0.10535 -0.16156 -0.03745 0.10625 0.01926 56 1PZ -0.03077 0.05966 0.01152 -0.05001 0.02766 57 21 O 1S 0.53126 0.00001 -0.14163 -0.41507 0.52692 58 1PX -0.11290 -0.00005 0.01199 0.07300 -0.00115 59 1PY 0.00004 0.11987 0.00000 -0.00003 0.00000 60 1PZ -0.11406 0.00009 0.02135 0.07682 0.00207 61 22 H 1S 0.04092 0.01591 0.09851 0.01555 0.02889 62 23 H 1S 0.04092 -0.01593 0.09851 0.01555 0.02889 6 7 8 9 10 O O O O O Eigenvalues -- -1.17814 -1.17528 -0.98306 -0.89553 -0.84854 1 1 C 1S 0.49121 -0.03924 -0.05103 -0.01892 0.39210 2 1PX -0.01718 0.10835 0.02251 0.15645 0.01399 3 1PY 0.02046 -0.01756 -0.00316 -0.01017 -0.12002 4 1PZ -0.01658 0.17987 -0.00262 0.26947 0.00262 5 2 C 1S 0.27400 -0.41235 -0.03623 -0.30293 -0.22282 6 1PX 0.06295 0.00312 0.00098 -0.01248 0.12471 7 1PY -0.15785 -0.07719 0.02081 0.16846 -0.23964 8 1PZ 0.08546 0.01670 -0.01513 0.00081 0.17759 9 3 C 1S -0.27393 -0.41240 0.03622 0.30293 -0.22280 10 1PX -0.06282 0.00305 -0.00099 0.01233 0.12451 11 1PY -0.15777 0.07714 0.02079 0.16847 0.23946 12 1PZ -0.08572 0.01681 0.01517 -0.00053 0.17799 13 4 C 1S -0.49121 -0.03933 0.05103 0.01892 0.39210 14 1PX 0.01714 0.10834 -0.02251 -0.15645 0.01387 15 1PY 0.02045 0.01735 -0.00318 -0.00986 0.12002 16 1PZ 0.01658 0.17990 0.00262 -0.26948 0.00281 17 5 C 1S -0.24195 0.43427 0.01684 -0.38044 -0.16490 18 1PX 0.04014 0.02322 -0.01535 -0.00799 -0.07859 19 1PY -0.12345 -0.08434 0.00899 -0.18153 0.17189 20 1PZ 0.07845 0.03662 -0.00423 -0.00940 -0.16378 21 6 C 1S 0.24188 0.43432 -0.01684 0.38044 -0.16488 22 1PX -0.04004 0.02315 0.01534 0.00813 -0.07845 23 1PY -0.12337 0.08428 0.00900 -0.18153 -0.17169 24 1PZ -0.07866 0.03674 0.00425 0.00911 -0.16406 25 7 H 1S 0.09644 -0.15023 -0.01291 -0.16173 -0.13967 26 8 H 1S 0.08975 0.15967 -0.01014 0.18187 -0.08579 27 9 H 1S -0.18020 -0.00578 0.01586 -0.00097 0.22935 28 10 H 1S -0.08978 0.15965 0.01014 -0.18187 -0.08580 29 11 H 1S 0.18020 -0.00575 -0.01586 0.00096 0.22935 30 12 H 1S -0.09641 -0.15025 0.01291 0.16173 -0.13966 31 13 C 1S 0.04577 0.02796 0.33056 -0.05030 -0.00740 32 1PX -0.01017 0.01692 0.07082 0.00926 -0.00345 33 1PY -0.02723 0.00877 -0.18625 0.03099 -0.02004 34 1PZ 0.00983 0.01300 0.06918 0.00942 0.01123 35 14 H 1S 0.03477 -0.00636 0.15422 -0.04475 0.00330 36 15 C 1S -0.04578 0.02795 -0.33056 0.05030 -0.00747 37 1PX 0.01019 0.01693 -0.07067 -0.00928 -0.00346 38 1PY -0.02720 -0.00878 -0.18620 0.03099 0.01997 39 1PZ -0.00987 0.01299 -0.06946 -0.00937 0.01127 40 16 H 1S -0.03476 -0.00637 -0.15422 0.04475 0.00325 41 17 C 1S 0.01850 0.01006 0.37997 0.01261 0.00561 42 1PX -0.02454 -0.02786 -0.08642 0.01313 -0.00256 43 1PY 0.01219 0.00301 0.11501 0.01561 -0.00393 44 1PZ -0.00965 -0.00899 -0.09056 0.03772 -0.00532 45 18 C 1S -0.01851 0.01006 -0.37997 -0.01261 0.00565 46 1PX 0.02454 -0.02785 0.08633 -0.01315 -0.00250 47 1PY 0.01220 -0.00302 0.11494 0.01565 0.00390 48 1PZ 0.00967 -0.00900 0.09073 -0.03770 -0.00526 49 19 O 1S 0.04146 -0.02253 0.30636 0.02036 -0.00556 50 1PX 0.00637 -0.00723 0.05031 0.00142 -0.00326 51 1PY -0.00262 0.00266 0.10106 0.01659 -0.00153 52 1PZ -0.00086 0.00184 0.05285 -0.01615 -0.00567 53 20 O 1S -0.04147 -0.02254 -0.30636 -0.02036 -0.00552 54 1PX -0.00637 -0.00723 -0.05038 -0.00143 -0.00327 55 1PY -0.00263 -0.00267 0.10110 0.01657 0.00149 56 1PZ 0.00086 0.00184 -0.05270 0.01617 -0.00569 57 21 O 1S 0.00001 -0.06806 0.00000 0.00000 0.00758 58 1PX 0.00000 -0.01116 0.00010 0.00002 0.00652 59 1PY -0.00484 -0.00001 -0.25873 -0.05093 0.00007 60 1PZ 0.00000 0.00412 -0.00020 -0.00004 -0.00389 61 22 H 1S -0.08897 0.16363 -0.00862 -0.18751 -0.08636 62 23 H 1S 0.08894 0.16365 0.00862 0.18751 -0.08636 11 12 13 14 15 O O O O O Eigenvalues -- -0.84266 -0.83298 -0.68911 -0.66283 -0.65143 1 1 C 1S -0.01928 0.00105 -0.00920 -0.00812 -0.02686 2 1PX 0.03955 -0.01314 0.02848 -0.05919 0.03484 3 1PY -0.00562 0.00076 -0.05292 0.17825 0.29250 4 1PZ 0.02845 -0.00154 -0.02090 0.05042 -0.00566 5 2 C 1S -0.05670 0.03103 -0.00312 -0.01861 -0.03000 6 1PX 0.00611 -0.02375 0.00072 0.04936 0.17259 7 1PY 0.03164 0.00918 -0.02756 0.09053 0.17486 8 1PZ -0.00990 0.00758 -0.06370 0.16335 0.21424 9 3 C 1S 0.05675 0.03103 -0.00312 -0.01863 -0.02999 10 1PX -0.00616 -0.02374 0.00069 0.04944 0.17273 11 1PY 0.03156 -0.00922 0.02767 -0.09076 -0.17507 12 1PZ 0.00990 0.00756 -0.06365 0.16321 0.21394 13 4 C 1S 0.01917 0.00105 -0.00920 -0.00809 -0.02688 14 1PX -0.03955 -0.01314 0.02843 -0.05903 0.03508 15 1PY -0.00564 -0.00077 0.05298 -0.17836 -0.29247 16 1PZ -0.02846 -0.00154 -0.02081 0.05014 -0.00615 17 5 C 1S -0.03658 -0.01382 0.00466 0.01391 -0.02970 18 1PX -0.00324 0.01043 0.04498 -0.18526 -0.00590 19 1PY -0.01769 0.00620 0.01868 -0.09158 -0.11337 20 1PZ -0.00092 -0.00440 0.02664 -0.04428 -0.20254 21 6 C 1S 0.03663 -0.01382 0.00466 0.01393 -0.02971 22 1PX 0.00328 0.01044 0.04500 -0.18532 -0.00600 23 1PY -0.01765 -0.00618 -0.01869 0.09151 0.11369 24 1PZ 0.00093 -0.00441 0.02661 -0.04412 -0.20236 25 7 H 1S -0.02791 0.01240 0.03860 -0.13107 -0.22824 26 8 H 1S 0.01736 -0.00948 0.00536 0.02337 -0.14852 27 9 H 1S 0.00103 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0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.23850 42 1PX 0.00000 0.79810 43 1PY 0.00000 0.00000 0.84117 44 1PZ 0.00000 0.00000 0.00000 0.80446 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.23850 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.79806 47 1PY 0.00000 0.84112 48 1PZ 0.00000 0.00000 0.80456 49 19 O 1S 0.00000 0.00000 0.00000 1.91013 50 1PX 0.00000 0.00000 0.00000 0.00000 1.53609 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.24581 52 1PZ 0.00000 1.54581 53 20 O 1S 0.00000 0.00000 1.91013 54 1PX 0.00000 0.00000 0.00000 1.53575 55 1PY 0.00000 0.00000 0.00000 0.00000 1.24549 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.54647 57 21 O 1S 0.00000 1.88464 58 1PX 0.00000 0.00000 1.60026 59 1PY 0.00000 0.00000 0.00000 1.19109 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.58442 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90377 62 23 H 1S 0.00000 0.90377 Gross orbital populations: 1 1 1 C 1S 1.23451 2 1PX 0.97235 3 1PY 0.99728 4 1PZ 0.94987 5 2 C 1S 1.21728 6 1PX 0.99973 7 1PY 0.93793 8 1PZ 0.99719 9 3 C 1S 1.21728 10 1PX 0.99976 11 1PY 0.93797 12 1PZ 0.99712 13 4 C 1S 1.23451 14 1PX 0.97236 15 1PY 0.99729 16 1PZ 0.94985 17 5 C 1S 1.20989 18 1PX 1.01725 19 1PY 0.94328 20 1PZ 0.97246 21 6 C 1S 1.20989 22 1PX 1.01727 23 1PY 0.94335 24 1PZ 0.97237 25 7 H 1S 0.86923 26 8 H 1S 0.89972 27 9 H 1S 0.86803 28 10 H 1S 0.89972 29 11 H 1S 0.86803 30 12 H 1S 0.86923 31 13 C 1S 1.24646 32 1PX 0.96916 33 1PY 0.95908 34 1PZ 0.97655 35 14 H 1S 0.80871 36 15 C 1S 1.24646 37 1PX 0.96921 38 1PY 0.95915 39 1PZ 0.97643 40 16 H 1S 0.80871 41 17 C 1S 1.23850 42 1PX 0.79810 43 1PY 0.84117 44 1PZ 0.80446 45 18 C 1S 1.23850 46 1PX 0.79806 47 1PY 0.84112 48 1PZ 0.80456 49 19 O 1S 1.91013 50 1PX 1.53609 51 1PY 1.24581 52 1PZ 1.54581 53 20 O 1S 1.91013 54 1PX 1.53575 55 1PY 1.24549 56 1PZ 1.54647 57 21 O 1S 1.88464 58 1PX 1.60026 59 1PY 1.19109 60 1PZ 1.58442 61 22 H 1S 0.90377 62 23 H 1S 0.90377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154007 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152128 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152127 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154008 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142877 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142880 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869225 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.899720 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868032 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.899720 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868031 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869225 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151249 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808713 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151252 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808713 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.682233 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.682234 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.237836 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.237838 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.260408 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.903773 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.903769 Mulliken charges: 1 1 C -0.154007 2 C -0.152128 3 C -0.152127 4 C -0.154008 5 C -0.142877 6 C -0.142880 7 H 0.130775 8 H 0.100280 9 H 0.131968 10 H 0.100280 11 H 0.131969 12 H 0.130775 13 C -0.151249 14 H 0.191287 15 C -0.151252 16 H 0.191287 17 C 0.317767 18 C 0.317766 19 O -0.237836 20 O -0.237838 21 O -0.260408 22 H 0.096227 23 H 0.096231 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022038 2 C -0.021353 3 C -0.021352 4 C -0.022040 5 C 0.053629 6 C 0.053631 13 C 0.040038 15 C 0.040035 17 C 0.317767 18 C 0.317766 19 O -0.237836 20 O -0.237838 21 O -0.260408 APT charges: 1 1 C -0.154007 2 C -0.152128 3 C -0.152127 4 C -0.154008 5 C -0.142877 6 C -0.142880 7 H 0.130775 8 H 0.100280 9 H 0.131968 10 H 0.100280 11 H 0.131969 12 H 0.130775 13 C -0.151249 14 H 0.191287 15 C -0.151252 16 H 0.191287 17 C 0.317767 18 C 0.317766 19 O -0.237836 20 O -0.237838 21 O -0.260408 22 H 0.096227 23 H 0.096231 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022038 2 C -0.021353 3 C -0.021352 4 C -0.022040 5 C 0.053629 6 C 0.053631 13 C 0.040038 15 C 0.040035 17 C 0.317767 18 C 0.317766 19 O -0.237836 20 O -0.237838 21 O -0.260408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3837 Y= 0.0005 Z= -2.5659 Tot= 4.2466 N-N= 4.628851949322D+02 E-N=-8.278712289812D+02 KE=-4.701298102539D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.559631 -1.346892 2 O -1.458469 -1.215844 3 O -1.437864 -1.337969 4 O -1.386921 -1.149697 5 O -1.268196 -1.114971 6 O -1.178142 -1.102357 7 O -1.175283 -1.111209 8 O -0.983060 -0.878244 9 O -0.895526 -0.847834 10 O -0.848541 -0.808091 11 O -0.842657 -0.751713 12 O -0.832981 -0.749875 13 O -0.689112 -0.622557 14 O -0.662834 -0.616457 15 O -0.651433 -0.625790 16 O -0.647302 -0.583509 17 O -0.624923 -0.646092 18 O -0.605923 -0.521778 19 O -0.580666 -0.575945 20 O -0.569074 -0.500522 21 O -0.562143 -0.512701 22 O -0.561662 -0.512055 23 O -0.560891 -0.511413 24 O -0.529499 -0.522732 25 O -0.506192 -0.506075 26 O -0.472416 -0.427081 27 O -0.466969 -0.504525 28 O -0.453093 -0.446233 29 O -0.446949 -0.444264 30 O -0.445426 -0.396905 31 O -0.437627 -0.392136 32 O -0.435089 -0.440270 33 O -0.410367 -0.405671 34 O -0.337582 -0.377083 35 V -0.050043 -0.298849 36 V -0.003260 -0.295334 37 V 0.040667 -0.224318 38 V 0.042785 -0.233865 39 V 0.051548 -0.244484 40 V 0.061911 -0.251483 41 V 0.072431 -0.268535 42 V 0.089275 -0.199486 43 V 0.125609 -0.254211 44 V 0.125683 -0.253280 45 V 0.130448 -0.194590 46 V 0.132933 -0.292590 47 V 0.135902 -0.269983 48 V 0.139718 -0.301314 49 V 0.143351 -0.232617 50 V 0.146090 -0.289073 51 V 0.146825 -0.212394 52 V 0.159110 -0.278330 53 V 0.164536 -0.286368 54 V 0.167209 -0.256492 55 V 0.172998 -0.224788 56 V 0.177376 -0.207382 57 V 0.182824 -0.109622 58 V 0.195801 -0.184308 59 V 0.195825 -0.166827 60 V 0.207075 -0.169024 61 V 0.213528 -0.077646 62 V 0.216173 -0.087181 Total kinetic energy from orbitals=-4.701298102539D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.424 -0.047 114.537 25.127 0.054 56.938 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004170703 -0.000258077 0.002569646 2 6 -0.000358607 -0.000061701 0.000296094 3 6 -0.000358583 0.000061103 0.000296052 4 6 -0.004170741 0.000250593 0.002569927 5 6 -0.002182648 0.000013205 0.001449954 6 6 -0.002182721 -0.000017178 0.001450118 7 1 0.000055262 0.000006143 -0.000029757 8 1 0.000041487 -0.000006550 0.000221939 9 1 -0.000616140 -0.000004145 0.000385546 10 1 0.000041510 0.000006249 0.000221910 11 1 -0.000616176 0.000003017 0.000385567 12 1 0.000055280 -0.000006040 -0.000029789 13 6 0.003986683 0.000036415 -0.003263186 14 1 0.000324917 0.000005703 -0.000269639 15 6 0.003987236 -0.000028359 -0.003263849 16 1 0.000325049 -0.000005049 -0.000269795 17 6 0.001923075 0.000001278 -0.001243191 18 6 0.001923101 0.000002238 -0.001243283 19 8 0.000775973 -0.000038716 -0.000013420 20 8 0.000777131 0.000039447 -0.000014563 21 8 0.000770339 0.000000348 0.000051785 22 1 -0.000165357 -0.000030391 -0.000129074 23 1 -0.000165367 0.000030466 -0.000128992 ------------------------------------------------------------------- Cartesian Forces: Max 0.004170741 RMS 0.001368922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000158 at pt 69 Maximum DWI gradient std dev = 0.004932790 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 4.50972 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707667 -1.407380 0.301136 2 6 0 -2.363417 -0.724187 -0.653429 3 6 0 -2.364026 0.723248 -0.652236 4 6 0 -1.708832 1.405419 0.303440 5 6 0 -1.098087 0.759284 1.490426 6 6 0 -1.097508 -0.762685 1.489205 7 1 0 -2.876490 -1.232919 -1.483051 8 1 0 -1.663396 -1.126728 2.392741 9 1 0 -1.635627 2.504557 0.276705 10 1 0 -1.664172 1.121445 2.394594 11 1 0 -1.633535 -2.506411 0.272592 12 1 0 -2.877547 1.232915 -1.481007 13 6 0 0.467730 -0.674605 -1.310063 14 1 0 -0.108881 -1.378212 -1.911216 15 6 0 0.467177 0.677091 -1.309025 16 1 0 -0.110019 1.381148 -1.909087 17 6 0 1.450026 -1.136490 -0.281591 18 6 0 1.449122 1.138198 -0.279868 19 8 0 1.825416 2.224137 0.122379 20 8 0 1.827154 -2.222739 0.119038 21 8 0 2.025547 0.000625 0.322987 22 1 0 -0.043687 1.133760 1.615983 23 1 0 -0.042834 -1.136557 1.614253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344602 0.000000 3 C 2.424727 1.447436 0.000000 4 C 2.812801 2.424728 1.344602 0.000000 5 C 2.545670 2.897907 2.488956 1.483049 0.000000 6 C 1.483049 2.488953 2.897902 2.545669 1.521970 7 H 2.140071 1.100148 2.186198 3.393495 3.996644 8 H 2.110815 3.151384 3.631140 3.283141 2.165823 9 H 3.912677 3.437967 2.136951 1.101898 2.192726 10 H 3.283202 3.631218 3.151433 2.110820 1.126558 11 H 1.101898 2.136952 3.437967 3.912676 3.526271 12 H 3.393495 2.186198 1.100148 2.140071 3.495743 13 C 2.804510 2.906719 3.225767 3.415745 3.514337 14 H 2.729738 2.663214 3.329691 3.900403 4.137461 15 C 3.415785 3.225778 2.906753 2.804553 3.208384 16 H 3.900443 3.329702 2.663279 2.729847 3.594396 17 C 3.222419 3.853648 4.259460 4.096578 3.636879 18 C 4.096687 4.259516 3.853691 3.222472 3.125026 19 O 5.069768 5.180812 4.517092 3.632353 3.544603 20 O 3.632208 4.516995 5.180704 5.069589 4.396612 21 O 3.989968 4.554310 4.554294 3.989914 3.419878 22 H 3.309841 3.739431 3.270674 2.137586 1.125946 23 H 2.137590 3.270708 3.739489 3.309898 2.173271 6 7 8 9 10 6 C 0.000000 7 H 3.495741 0.000000 8 H 1.126559 4.062590 0.000000 9 H 3.526273 4.313376 4.202930 0.000000 10 H 2.165822 4.695623 2.248174 2.529678 0.000000 11 H 2.192727 2.499800 2.529713 5.010971 4.202995 12 H 3.996638 2.465835 4.695530 2.499798 4.062633 13 C 3.208369 3.394915 4.296146 4.129046 4.636301 14 H 3.594318 2.804299 4.582991 4.711035 5.216054 15 C 3.514439 3.854677 4.636397 3.205613 4.296149 16 H 4.137577 3.829911 5.216143 2.892613 4.583067 17 C 3.124961 4.491275 4.104333 4.805224 4.685987 18 C 3.637072 5.077476 4.686203 3.419413 4.104343 19 O 4.396908 6.052814 5.343655 3.475812 4.307681 20 O 3.544399 5.066626 4.307540 5.862000 5.343321 21 O 3.419967 5.367809 4.377568 4.435766 4.377422 22 H 2.173273 4.819747 2.887320 2.491391 1.797877 23 H 1.125946 4.199069 1.797877 4.193297 2.887256 11 12 13 14 15 11 H 0.000000 12 H 4.313378 0.000000 13 C 3.205562 3.854702 0.000000 14 H 2.892477 3.829957 1.090379 0.000000 15 C 4.129066 3.394951 1.351697 2.217825 0.000000 16 H 4.711045 2.804360 2.217824 2.759361 1.090379 17 C 3.419379 5.077457 1.495326 2.268105 2.304493 18 C 4.805326 4.491299 2.304492 3.379495 1.495325 19 O 5.862166 5.066678 3.506837 4.566610 2.507405 20 O 3.475690 6.052759 2.507406 2.929742 3.506838 21 O 4.435837 5.367799 2.355756 3.383584 2.355756 22 H 4.193228 4.199040 3.477568 4.330749 3.004197 23 H 2.491362 4.819816 3.004280 3.534358 3.477784 16 17 18 19 20 16 H 0.000000 17 C 3.379495 0.000000 18 C 2.268104 2.274689 0.000000 19 O 2.929742 3.405572 1.217647 0.000000 20 O 4.566610 1.217647 3.405573 4.446877 0.000000 21 O 3.383584 1.410592 1.410593 2.241495 2.241495 22 H 3.534363 3.314514 2.413037 2.629319 4.123951 23 H 4.330967 2.413059 3.314835 4.124356 2.629128 21 22 23 21 O 0.000000 22 H 2.690272 0.000000 23 H 2.690492 2.270318 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1562721 0.8043094 0.6406533 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3214958218 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000282 0.000000 0.000159 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. 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) = -0.822417493686E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9983 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 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= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.03D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.63D-04 Max=4.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.21D-05 Max=7.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.06D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.70D-07 Max=4.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.05D-07 Max=8.73D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.68D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=2.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.55951 -1.45869 -1.43710 -1.38725 -1.26891 Alpha occ. eigenvalues -- -1.17763 -1.17492 -0.98337 -0.89526 -0.84812 Alpha occ. eigenvalues -- -0.84292 -0.83332 -0.68923 -0.66252 -0.65127 Alpha occ. eigenvalues -- -0.64754 -0.62439 -0.60621 -0.58064 -0.56872 Alpha occ. eigenvalues -- -0.56223 -0.56213 -0.56105 -0.52919 -0.50578 Alpha occ. eigenvalues -- -0.47252 -0.46704 -0.45251 -0.44654 -0.44562 Alpha occ. eigenvalues -- -0.43785 -0.43476 -0.41158 -0.33738 Alpha virt. eigenvalues -- -0.05035 -0.00274 0.04044 0.04253 0.05127 Alpha virt. eigenvalues -- 0.06240 0.07213 0.08900 0.12589 0.12607 Alpha virt. eigenvalues -- 0.13015 0.13321 0.13569 0.14010 0.14310 Alpha virt. eigenvalues -- 0.14641 0.14716 0.15942 0.16478 0.16756 Alpha virt. eigenvalues -- 0.17338 0.17776 0.18258 0.19627 0.19629 Alpha virt. eigenvalues -- 0.20750 0.21330 0.21594 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55951 -1.45869 -1.43710 -1.38725 -1.26891 1 1 C 1S 0.06755 -0.01352 0.36699 0.04351 0.05463 2 1PX 0.00762 -0.00422 -0.01243 -0.00268 -0.00884 3 1PY 0.01924 0.00001 0.10502 0.01067 0.01508 4 1PZ -0.00241 0.00020 -0.00787 0.00248 0.02181 5 2 C 1S 0.06081 -0.00530 0.37294 0.04031 0.03247 6 1PX 0.01606 -0.00242 0.05890 0.00366 -0.00604 7 1PY 0.00739 0.00311 0.04657 0.00431 0.00256 8 1PZ 0.01232 -0.00144 0.08228 0.01121 0.02226 9 3 C 1S 0.06081 0.00526 0.37294 0.04031 0.03247 10 1PX 0.01606 0.00242 0.05894 0.00366 -0.00604 11 1PY -0.00740 0.00312 -0.04666 -0.00432 -0.00260 12 1PZ 0.01231 0.00144 0.08221 0.01121 0.02225 13 4 C 1S 0.06755 0.01348 0.36699 0.04350 0.05464 14 1PX 0.00763 0.00422 -0.01235 -0.00267 -0.00883 15 1PY -0.01923 0.00003 -0.10502 -0.01067 -0.01512 16 1PZ -0.00244 -0.00020 -0.00804 0.00246 0.02179 17 5 C 1S 0.07164 0.01079 0.34110 0.04464 0.09415 18 1PX 0.00344 0.00327 -0.03987 -0.00565 -0.01133 19 1PY -0.00906 0.00557 -0.04647 -0.00476 -0.01496 20 1PZ -0.01716 -0.00312 -0.07250 -0.00670 -0.00258 21 6 C 1S 0.07164 -0.01083 0.34110 0.04464 0.09415 22 1PX 0.00344 -0.00327 -0.03991 -0.00566 -0.01134 23 1PY 0.00909 0.00556 0.04656 0.00476 0.01496 24 1PZ -0.01714 0.00314 -0.07243 -0.00670 -0.00256 25 7 H 1S 0.01580 -0.00181 0.09828 0.01036 0.00515 26 8 H 1S 0.01945 -0.00302 0.10522 0.01487 0.03456 27 9 H 1S 0.01964 0.00644 0.09773 0.01280 0.01296 28 10 H 1S 0.01945 0.00300 0.10521 0.01487 0.03456 29 11 H 1S 0.01964 -0.00645 0.09773 0.01280 0.01296 30 12 H 1S 0.01580 0.00180 0.09828 0.01036 0.00515 31 13 C 1S 0.26861 -0.06244 0.05013 -0.12920 -0.49914 32 1PX 0.06081 -0.02669 -0.03247 -0.01741 -0.01538 33 1PY 0.05723 0.04428 0.01419 -0.06835 -0.13084 34 1PZ 0.06949 -0.02840 0.00046 -0.01362 -0.00897 35 14 H 1S 0.06372 -0.02404 0.02925 -0.02256 -0.14958 36 15 C 1S 0.26861 0.06244 0.05013 -0.12920 -0.49914 37 1PX 0.06086 0.02666 -0.03246 -0.01747 -0.01549 38 1PY -0.05729 0.04426 -0.01421 0.06836 0.13084 39 1PZ 0.06941 0.02846 0.00044 -0.01352 -0.00876 40 16 H 1S 0.06372 0.02404 0.02925 -0.02256 -0.14958 41 17 C 1S 0.39817 -0.33286 -0.07477 0.06499 -0.06279 42 1PX 0.02759 -0.06212 -0.04255 0.04113 0.14631 43 1PY 0.07143 0.17903 0.01533 -0.29479 0.02615 44 1PZ 0.03363 -0.06691 -0.02677 0.04648 0.15828 45 18 C 1S 0.39817 0.33287 -0.07474 0.06499 -0.06279 46 1PX 0.02764 0.06199 -0.04252 0.04091 0.14633 47 1PY -0.07146 0.17897 -0.01531 0.29475 -0.02627 48 1PZ 0.03352 0.06717 -0.02678 0.04692 0.15824 49 19 O 1S 0.24757 0.54766 -0.11490 0.51843 0.04118 50 1PX -0.03081 -0.05732 0.00499 -0.04861 0.02487 51 1PY -0.10561 -0.16154 0.03598 -0.10646 -0.01934 52 1PZ -0.03132 -0.06052 0.01130 -0.05070 0.02775 53 20 O 1S 0.24757 -0.54764 -0.11496 0.51842 0.04118 54 1PX -0.03089 0.05744 0.00502 -0.04869 0.02485 55 1PY 0.10563 -0.16158 -0.03601 0.10650 0.01932 56 1PZ -0.03117 0.06028 0.01126 -0.05054 0.02778 57 21 O 1S 0.53267 0.00001 -0.13536 -0.41332 0.52871 58 1PX -0.11222 -0.00005 0.01111 0.07229 -0.00136 59 1PY 0.00004 0.11987 0.00000 -0.00003 0.00000 60 1PZ -0.11511 0.00009 0.02054 0.07724 0.00164 61 22 H 1S 0.03992 0.01566 0.09941 0.01523 0.02771 62 23 H 1S 0.03991 -0.01567 0.09941 0.01524 0.02771 6 7 8 9 10 O O O O O Eigenvalues -- -1.17763 -1.17492 -0.98337 -0.89526 -0.84812 1 1 C 1S 0.49150 -0.03930 -0.04897 -0.01910 0.39207 2 1PX -0.01630 0.10775 0.02115 0.15602 0.01281 3 1PY 0.02065 -0.01756 -0.00296 -0.01029 -0.12003 4 1PZ -0.01718 0.18032 -0.00228 0.26998 0.00328 5 2 C 1S 0.27430 -0.41232 -0.03432 -0.30333 -0.22243 6 1PX 0.06181 0.00355 0.00114 -0.01161 0.12215 7 1PY -0.15803 -0.07704 0.01973 0.16869 -0.23970 8 1PZ 0.08633 0.01634 -0.01459 0.00011 0.17931 9 3 C 1S -0.27423 -0.41237 0.03432 0.30333 -0.22241 10 1PX -0.06168 0.00347 -0.00115 0.01147 0.12195 11 1PY -0.15795 0.07699 0.01971 0.16870 0.23952 12 1PZ -0.08659 0.01645 0.01462 0.00017 0.17970 13 4 C 1S -0.49149 -0.03939 0.04897 0.01910 0.39207 14 1PX 0.01626 0.10774 -0.02114 -0.15602 0.01270 15 1PY 0.02063 0.01736 -0.00298 -0.00998 0.12003 16 1PZ 0.01718 0.18035 0.00227 -0.26999 0.00347 17 5 C 1S -0.24211 0.43456 0.01578 -0.38034 -0.16496 18 1PX 0.04046 0.02316 -0.01479 -0.00784 -0.07989 19 1PY -0.12357 -0.08440 0.00846 -0.18152 0.17212 20 1PZ 0.07830 0.03673 -0.00406 -0.00949 -0.16308 21 6 C 1S 0.24203 0.43461 -0.01578 0.38035 -0.16495 22 1PX -0.04036 0.02308 0.01478 0.00798 -0.07975 23 1PY -0.12349 0.08433 0.00847 -0.18153 -0.17193 24 1PZ -0.07851 0.03685 0.00408 0.00920 -0.16336 25 7 H 1S 0.09653 -0.15025 -0.01212 -0.16188 -0.13962 26 8 H 1S 0.08972 0.15999 -0.00952 0.18207 -0.08576 27 9 H 1S -0.18027 -0.00580 0.01543 -0.00105 0.22930 28 10 H 1S -0.08975 0.15997 0.00952 -0.18207 -0.08577 29 11 H 1S 0.18028 -0.00576 -0.01543 0.00105 0.22930 30 12 H 1S -0.09650 -0.15027 0.01212 0.16188 -0.13961 31 13 C 1S 0.04338 0.02700 0.33097 -0.04912 -0.00901 32 1PX -0.00963 0.01623 0.07004 0.00889 0.00063 33 1PY -0.02581 0.00849 -0.18657 0.03027 -0.02035 34 1PZ 0.00933 0.01245 0.06981 0.00903 0.01343 35 14 H 1S 0.03305 -0.00612 0.15459 -0.04351 0.00061 36 15 C 1S -0.04339 0.02700 -0.33097 0.04912 -0.00909 37 1PX 0.00965 0.01624 -0.06989 -0.00891 0.00063 38 1PY -0.02578 -0.00850 -0.18652 0.03028 0.02028 39 1PZ -0.00937 0.01243 -0.07009 -0.00898 0.01347 40 16 H 1S -0.03304 -0.00613 -0.15459 0.04351 0.00055 41 17 C 1S 0.01767 0.00961 0.38002 0.01244 0.01011 42 1PX -0.02337 -0.02690 -0.08593 0.01287 -0.00310 43 1PY 0.01171 0.00294 0.11502 0.01544 -0.00306 44 1PZ -0.00919 -0.00875 -0.09135 0.03716 -0.00682 45 18 C 1S -0.01767 0.00961 -0.38002 -0.01243 0.01016 46 1PX 0.02337 -0.02689 0.08585 -0.01288 -0.00304 47 1PY 0.01172 -0.00294 0.11495 0.01548 0.00303 48 1PZ 0.00921 -0.00875 0.09152 -0.03714 -0.00675 49 19 O 1S 0.03973 -0.02194 0.30642 0.02007 -0.00798 50 1PX 0.00615 -0.00705 0.04990 0.00141 -0.00382 51 1PY -0.00246 0.00257 0.10098 0.01641 -0.00327 52 1PZ -0.00089 0.00184 0.05330 -0.01589 -0.00682 53 20 O 1S -0.03973 -0.02195 -0.30642 -0.02007 -0.00793 54 1PX -0.00614 -0.00705 -0.04997 -0.00143 -0.00384 55 1PY -0.00247 -0.00258 0.10103 0.01638 0.00322 56 1PZ 0.00089 0.00184 -0.05315 0.01591 -0.00683 57 21 O 1S 0.00001 -0.06586 0.00000 0.00000 0.00278 58 1PX 0.00000 -0.01091 0.00010 0.00002 0.00414 59 1PY -0.00475 -0.00001 -0.25857 -0.05034 0.00008 60 1PZ 0.00000 0.00407 -0.00020 -0.00004 -0.00688 61 22 H 1S -0.08911 0.16360 -0.00875 -0.18725 -0.08627 62 23 H 1S 0.08908 0.16362 0.00875 0.18725 -0.08627 11 12 13 14 15 O O O O O Eigenvalues -- -0.84292 -0.83332 -0.68923 -0.66252 -0.65127 1 1 C 1S -0.01853 -0.00428 -0.00830 -0.00818 -0.02652 2 1PX 0.03785 -0.01267 0.02685 -0.05684 0.03476 3 1PY -0.00526 0.00259 -0.05006 0.17586 0.29477 4 1PZ 0.02852 -0.00205 -0.01933 0.04947 -0.00588 5 2 C 1S -0.05476 0.03260 -0.00340 -0.01797 -0.03026 6 1PX 0.00599 -0.02432 0.00171 0.04700 0.17226 7 1PY 0.03058 0.01204 -0.02657 0.09026 0.17504 8 1PZ -0.00959 0.00499 -0.06002 0.16022 0.21822 9 3 C 1S 0.05482 0.03259 -0.00340 -0.01799 -0.03025 10 1PX -0.00605 -0.02431 0.00169 0.04708 0.17241 11 1PY 0.03049 -0.01207 0.02667 -0.09050 -0.17524 12 1PZ 0.00959 0.00497 -0.05998 0.16008 0.21792 13 4 C 1S 0.01842 -0.00428 -0.00830 -0.00815 -0.02654 14 1PX -0.03785 -0.01267 0.02680 -0.05668 0.03500 15 1PY -0.00528 -0.00260 0.05011 -0.17597 -0.29474 16 1PZ -0.02853 -0.00206 -0.01924 0.04920 -0.00637 17 5 C 1S -0.03666 -0.01135 0.00413 0.01420 -0.02936 18 1PX -0.00293 0.01137 0.04237 -0.18242 -0.00939 19 1PY -0.01772 0.00354 0.01813 -0.09081 -0.11449 20 1PZ -0.00100 -0.00211 0.02446 -0.04305 -0.20329 21 6 C 1S 0.03670 -0.01135 0.00413 0.01421 -0.02938 22 1PX 0.00296 0.01137 0.04239 -0.18248 -0.00949 23 1PY -0.01767 -0.00352 -0.01813 0.09074 0.11482 24 1PZ 0.00102 -0.00212 0.02443 -0.04290 -0.20311 25 7 H 1S -0.02689 0.01351 0.03621 -0.12858 -0.23021 26 8 H 1S 0.01755 -0.00818 0.00498 0.02241 -0.14850 27 9 H 1S 0.00125 -0.00372 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0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.79714 47 1PY 0.00000 0.84115 48 1PZ 0.00000 0.00000 0.80566 49 19 O 1S 0.00000 0.00000 0.00000 1.91012 50 1PX 0.00000 0.00000 0.00000 0.00000 1.53363 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.24581 52 1PZ 0.00000 1.54775 53 20 O 1S 0.00000 0.00000 1.91012 54 1PX 0.00000 0.00000 0.00000 1.53331 55 1PY 0.00000 0.00000 0.00000 0.00000 1.24548 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.54841 57 21 O 1S 0.00000 1.88465 58 1PX 0.00000 0.00000 1.60381 59 1PY 0.00000 0.00000 0.00000 1.19109 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.58075 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90409 62 23 H 1S 0.00000 0.90408 Gross orbital populations: 1 1 1 C 1S 1.23431 2 1PX 0.97327 3 1PY 0.99705 4 1PZ 0.94944 5 2 C 1S 1.21718 6 1PX 1.00119 7 1PY 0.93786 8 1PZ 0.99617 9 3 C 1S 1.21718 10 1PX 1.00122 11 1PY 0.93790 12 1PZ 0.99609 13 4 C 1S 1.23431 14 1PX 0.97328 15 1PY 0.99707 16 1PZ 0.94942 17 5 C 1S 1.20981 18 1PX 1.01646 19 1PY 0.94324 20 1PZ 0.97307 21 6 C 1S 1.20981 22 1PX 1.01649 23 1PY 0.94331 24 1PZ 0.97297 25 7 H 1S 0.86948 26 8 H 1S 0.89991 27 9 H 1S 0.86831 28 10 H 1S 0.89991 29 11 H 1S 0.86831 30 12 H 1S 0.86948 31 13 C 1S 1.24648 32 1PX 0.96926 33 1PY 0.95913 34 1PZ 0.97574 35 14 H 1S 0.80861 36 15 C 1S 1.24648 37 1PX 0.96931 38 1PY 0.95920 39 1PZ 0.97562 40 16 H 1S 0.80861 41 17 C 1S 1.23853 42 1PX 0.79719 43 1PY 0.84120 44 1PZ 0.80556 45 18 C 1S 1.23853 46 1PX 0.79714 47 1PY 0.84115 48 1PZ 0.80566 49 19 O 1S 1.91012 50 1PX 1.53363 51 1PY 1.24581 52 1PZ 1.54775 53 20 O 1S 1.91012 54 1PX 1.53331 55 1PY 1.24548 56 1PZ 1.54841 57 21 O 1S 1.88465 58 1PX 1.60381 59 1PY 1.19109 60 1PZ 1.58075 61 22 H 1S 0.90409 62 23 H 1S 0.90408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154074 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152402 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152400 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154075 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142577 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142580 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869484 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.899911 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868308 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.899911 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868307 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869484 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.150603 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150606 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.682481 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.682482 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.237313 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.237315 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.260298 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.904085 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.904081 Mulliken charges: 1 1 C -0.154074 2 C -0.152402 3 C -0.152400 4 C -0.154075 5 C -0.142577 6 C -0.142580 7 H 0.130516 8 H 0.100089 9 H 0.131692 10 H 0.100089 11 H 0.131693 12 H 0.130516 13 C -0.150603 14 H 0.191388 15 C -0.150606 16 H 0.191388 17 C 0.317519 18 C 0.317518 19 O -0.237313 20 O -0.237315 21 O -0.260298 22 H 0.095915 23 H 0.095919 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022381 2 C -0.021885 3 C -0.021884 4 C -0.022383 5 C 0.053427 6 C 0.053429 13 C 0.040785 15 C 0.040781 17 C 0.317519 18 C 0.317518 19 O -0.237313 20 O -0.237315 21 O -0.260298 APT charges: 1 1 C -0.154074 2 C -0.152402 3 C -0.152400 4 C -0.154075 5 C -0.142577 6 C -0.142580 7 H 0.130516 8 H 0.100089 9 H 0.131692 10 H 0.100089 11 H 0.131693 12 H 0.130516 13 C -0.150603 14 H 0.191388 15 C -0.150606 16 H 0.191388 17 C 0.317519 18 C 0.317518 19 O -0.237313 20 O -0.237315 21 O -0.260298 22 H 0.095915 23 H 0.095919 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022381 2 C -0.021885 3 C -0.021884 4 C -0.022383 5 C 0.053427 6 C 0.053429 13 C 0.040785 15 C 0.040781 17 C 0.317519 18 C 0.317518 19 O -0.237313 20 O -0.237315 21 O -0.260298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3343 Y= 0.0006 Z= -2.5941 Tot= 4.2246 N-N= 4.623214958218D+02 E-N=-8.267581869603D+02 KE=-4.700192164886D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.559507 -1.345797 2 O -1.458693 -1.215695 3 O -1.437103 -1.338236 4 O -1.387250 -1.149604 5 O -1.268905 -1.114764 6 O -1.177633 -1.102003 7 O -1.174922 -1.111132 8 O -0.983368 -0.878133 9 O -0.895260 -0.847660 10 O -0.848119 -0.807804 11 O -0.842925 -0.751609 12 O -0.833316 -0.749742 13 O -0.689234 -0.622095 14 O -0.662518 -0.615248 15 O -0.651270 -0.626250 16 O -0.647540 -0.583428 17 O -0.624392 -0.645717 18 O -0.606207 -0.521616 19 O -0.580637 -0.576779 20 O -0.568716 -0.500654 21 O -0.562234 -0.511773 22 O -0.562126 -0.511497 23 O -0.561047 -0.511645 24 O -0.529187 -0.522678 25 O -0.505780 -0.505855 26 O -0.472523 -0.426285 27 O -0.467035 -0.504771 28 O -0.452512 -0.445050 29 O -0.446537 -0.444059 30 O -0.445615 -0.397597 31 O -0.437847 -0.392011 32 O -0.434764 -0.440206 33 O -0.411582 -0.406610 34 O -0.337379 -0.376962 35 V -0.050347 -0.298806 36 V -0.002739 -0.295133 37 V 0.040439 -0.224168 38 V 0.042533 -0.233656 39 V 0.051266 -0.244391 40 V 0.062395 -0.251383 41 V 0.072129 -0.268251 42 V 0.089001 -0.199285 43 V 0.125888 -0.253859 44 V 0.126074 -0.252693 45 V 0.130146 -0.194191 46 V 0.133206 -0.292161 47 V 0.135686 -0.270397 48 V 0.140095 -0.301159 49 V 0.143096 -0.232687 50 V 0.146411 -0.289040 51 V 0.147160 -0.212019 52 V 0.159420 -0.278237 53 V 0.164776 -0.286165 54 V 0.167555 -0.256548 55 V 0.173382 -0.224541 56 V 0.177760 -0.207229 57 V 0.182580 -0.109426 58 V 0.196268 -0.166686 59 V 0.196287 -0.183808 60 V 0.207497 -0.168634 61 V 0.213297 -0.077530 62 V 0.215941 -0.087072 Total kinetic energy from orbitals=-4.700192164886D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 45.610 -0.047 114.456 25.135 0.054 57.344 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003800643 -0.000197602 0.002321514 2 6 -0.000421031 -0.000052606 0.000342054 3 6 -0.000421028 0.000051872 0.000342030 4 6 -0.003800679 0.000190826 0.002321732 5 6 -0.002130104 0.000011736 0.001384226 6 6 -0.002130175 -0.000015569 0.001384365 7 1 0.000043021 0.000005381 -0.000020160 8 1 0.000015228 -0.000006668 0.000199724 9 1 -0.000551656 -0.000010542 0.000341684 10 1 0.000015250 0.000006379 0.000199701 11 1 -0.000551690 0.000009538 0.000341711 12 1 0.000043033 -0.000005304 -0.000020186 13 6 0.003721151 0.000027939 -0.002997781 14 1 0.000323811 0.000004681 -0.000267558 15 6 0.003721657 -0.000020481 -0.002998371 16 1 0.000323935 -0.000004029 -0.000267697 17 6 0.001781416 0.000000790 -0.001132828 18 6 0.001781444 0.000002433 -0.001132911 19 8 0.000794905 -0.000044348 -0.000059848 20 8 0.000795983 0.000045150 -0.000060848 21 8 0.000777212 0.000000392 -0.000017024 22 1 -0.000165516 -0.000027232 -0.000101801 23 1 -0.000165526 0.000027263 -0.000101727 ------------------------------------------------------------------- Cartesian Forces: Max 0.003800679 RMS 0.001268774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000130 at pt 69 Maximum DWI gradient std dev = 0.004811069 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 4.77504 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721249 -1.408019 0.309552 2 6 0 -2.365203 -0.724294 -0.652202 3 6 0 -2.365813 0.723352 -0.651009 4 6 0 -1.722414 1.406033 0.311857 5 6 0 -1.105992 0.759265 1.495466 6 6 0 -1.105414 -0.762679 1.494246 7 1 0 -2.875005 -1.232756 -1.484006 8 1 0 -1.663770 -1.127300 2.402019 9 1 0 -1.658772 2.505900 0.291130 10 1 0 -1.664545 1.122003 2.403872 11 1 0 -1.656680 -2.507796 0.287016 12 1 0 -2.876061 1.232754 -1.481962 13 6 0 0.481251 -0.674435 -1.320968 14 1 0 -0.094759 -1.377950 -1.922832 15 6 0 0.480700 0.676948 -1.319932 16 1 0 -0.095891 1.380915 -1.920709 17 6 0 1.456463 -1.136455 -0.285656 18 6 0 1.455558 1.138174 -0.283933 19 8 0 1.827691 2.224062 0.122179 20 8 0 1.829433 -2.222661 0.118835 21 8 0 2.027765 0.000626 0.322917 22 1 0 -0.050035 1.132884 1.612022 23 1 0 -0.049183 -1.135680 1.610295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344294 0.000000 3 C 2.425053 1.447647 0.000000 4 C 2.814054 2.425054 1.344294 0.000000 5 C 2.545987 2.898109 2.489135 1.482975 0.000000 6 C 1.482975 2.489133 2.898105 2.545987 1.521945 7 H 2.139794 1.100149 2.186211 3.393641 3.996849 8 H 2.111996 3.159540 3.638511 3.284813 2.166121 9 H 3.914461 3.438470 2.136588 1.101901 2.192425 10 H 3.284874 3.638588 3.159588 2.112001 1.126393 11 H 1.101901 2.136589 3.438470 3.914460 3.526655 12 H 3.393641 2.186210 1.100149 2.139793 3.496057 13 C 2.836856 2.924387 3.241670 3.442471 3.536543 14 H 2.762230 2.682664 3.345249 3.923476 4.156326 15 C 3.442512 3.241683 2.924423 2.836902 3.232775 16 H 3.923520 3.345264 2.682736 2.762346 3.616214 17 C 3.244361 3.861265 4.266399 4.114186 3.651346 18 C 4.114296 4.266454 3.861308 3.244414 3.141874 19 O 5.081545 5.183901 4.520556 3.648067 3.555003 20 O 3.647925 4.520462 5.183796 5.081368 4.404965 21 O 4.004943 4.557909 4.557893 4.004889 3.430865 22 H 3.308409 3.733072 3.263718 2.135858 1.126154 23 H 2.135862 3.263753 3.733131 3.308466 2.172751 6 7 8 9 10 6 C 0.000000 7 H 3.496056 0.000000 8 H 1.126394 4.071781 0.000000 9 H 3.526656 4.313685 4.201907 0.000000 10 H 2.166120 4.703795 2.249304 2.525645 0.000000 11 H 2.192426 2.499312 2.525680 5.013698 4.201973 12 H 3.996844 2.465511 4.703703 2.499310 4.071823 13 C 3.232758 3.406282 4.320514 4.158497 4.658977 14 H 3.616131 2.818407 4.607490 4.736250 5.237782 15 C 3.536648 3.864537 4.659075 3.243136 4.320517 16 H 4.156447 3.839981 5.237878 2.932647 4.607571 17 C 3.141810 4.495212 4.118195 4.827435 4.698392 18 C 3.651540 5.080872 4.698608 3.449699 4.118204 19 O 4.405258 6.053492 5.349729 3.501914 4.314670 20 O 3.554803 5.067617 4.314534 5.878482 5.349397 21 O 3.430955 5.368738 4.384325 4.457350 4.384177 22 H 2.172753 4.812701 2.887329 2.493585 1.798273 23 H 1.126153 4.191585 1.798274 4.194291 2.887264 11 12 13 14 15 11 H 0.000000 12 H 4.313686 0.000000 13 C 3.243081 3.864561 0.000000 14 H 2.932504 3.840024 1.090395 0.000000 15 C 4.158518 3.406321 1.351384 2.217487 0.000000 16 H 4.736263 2.818474 2.217487 2.758867 1.090395 17 C 3.449665 5.080853 1.495451 2.268250 2.304403 18 C 4.827537 4.495236 2.304402 3.379402 1.495450 19 O 5.878647 5.067667 3.506688 4.566440 2.507514 20 O 3.501795 6.053439 2.507515 2.929924 3.506688 21 O 4.457421 5.368728 2.355795 3.383633 2.355796 22 H 4.194222 4.191555 3.485843 4.336068 3.014285 23 H 2.493555 4.812772 3.014367 3.541717 3.486061 16 17 18 19 20 16 H 0.000000 17 C 3.379402 0.000000 18 C 2.268249 2.274630 0.000000 19 O 2.929924 3.405468 1.217605 0.000000 20 O 4.566440 1.217605 3.405469 4.446724 0.000000 21 O 3.383633 1.410568 1.410569 2.241426 2.241426 22 H 3.541725 3.319732 2.421051 2.633659 4.125735 23 H 4.336291 2.421074 3.320054 4.126137 2.633472 21 22 23 21 O 0.000000 22 H 2.694634 0.000000 23 H 2.694855 2.268565 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1531618 0.7987120 0.6379838 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.7522945003 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000283 0.000000 0.000147 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. 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) = -0.830674221962E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9982 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 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= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.01D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.62D-04 Max=4.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.20D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.05D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.61D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.03D-07 Max=8.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.65D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=2.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.55939 -1.45890 -1.43639 -1.38756 -1.26956 Alpha occ. eigenvalues -- -1.17713 -1.17456 -0.98366 -0.89497 -0.84772 Alpha occ. eigenvalues -- -0.84319 -0.83362 -0.68935 -0.66220 -0.65110 Alpha occ. eigenvalues -- -0.64777 -0.62389 -0.60647 -0.58062 -0.56836 Alpha occ. eigenvalues -- -0.56256 -0.56233 -0.56119 -0.52888 -0.50538 Alpha occ. eigenvalues -- -0.47263 -0.46707 -0.45196 -0.44614 -0.44579 Alpha occ. eigenvalues -- -0.43805 -0.43444 -0.41272 -0.33716 Alpha virt. eigenvalues -- -0.05064 -0.00224 0.04023 0.04228 0.05101 Alpha virt. eigenvalues -- 0.06287 0.07184 0.08874 0.12617 0.12645 Alpha virt. eigenvalues -- 0.12985 0.13345 0.13550 0.14047 0.14285 Alpha virt. eigenvalues -- 0.14673 0.14750 0.15972 0.16501 0.16790 Alpha virt. eigenvalues -- 0.17376 0.17813 0.18235 0.19670 0.19675 Alpha virt. eigenvalues -- 0.20791 0.21308 0.21573 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55939 -1.45890 -1.43639 -1.38756 -1.26956 1 1 C 1S 0.06446 -0.01291 0.36805 0.04226 0.05265 2 1PX 0.00741 -0.00404 -0.01144 -0.00242 -0.00806 3 1PY 0.01838 0.00000 0.10534 0.01040 0.01448 4 1PZ -0.00232 0.00017 -0.00829 0.00234 0.02072 5 2 C 1S 0.05816 -0.00508 0.37376 0.03899 0.03055 6 1PX 0.01527 -0.00231 0.05804 0.00344 -0.00598 7 1PY 0.00707 0.00299 0.04656 0.00414 0.00229 8 1PZ 0.01184 -0.00139 0.08318 0.01097 0.02151 9 3 C 1S 0.05816 0.00505 0.37376 0.03899 0.03055 10 1PX 0.01528 0.00231 0.05808 0.00344 -0.00597 11 1PY -0.00708 0.00299 -0.04665 -0.00416 -0.00232 12 1PZ 0.01183 0.00139 0.08310 0.01096 0.02151 13 4 C 1S 0.06446 0.01287 0.36805 0.04226 0.05266 14 1PX 0.00743 0.00404 -0.01135 -0.00241 -0.00805 15 1PY -0.01837 0.00001 -0.10534 -0.01041 -0.01452 16 1PZ -0.00234 -0.00017 -0.00847 0.00232 0.02070 17 5 C 1S 0.06880 0.01043 0.34263 0.04342 0.09022 18 1PX 0.00344 0.00319 -0.03999 -0.00546 -0.01082 19 1PY -0.00869 0.00538 -0.04664 -0.00464 -0.01431 20 1PZ -0.01638 -0.00299 -0.07259 -0.00653 -0.00257 21 6 C 1S 0.06880 -0.01047 0.34263 0.04342 0.09021 22 1PX 0.00344 -0.00319 -0.04002 -0.00546 -0.01083 23 1PY 0.00871 0.00537 0.04673 0.00464 0.01430 24 1PZ -0.01637 0.00301 -0.07252 -0.00652 -0.00255 25 7 H 1S 0.01515 -0.00174 0.09851 0.00999 0.00465 26 8 H 1S 0.01867 -0.00292 0.10554 0.01443 0.03305 27 9 H 1S 0.01869 0.00611 0.09805 0.01241 0.01263 28 10 H 1S 0.01867 0.00291 0.10554 0.01443 0.03305 29 11 H 1S 0.01869 -0.00612 0.09805 0.01242 0.01263 30 12 H 1S 0.01515 0.00174 0.09851 0.00999 0.00465 31 13 C 1S 0.26818 -0.06235 0.04810 -0.13026 -0.49949 32 1PX 0.06071 -0.02648 -0.03101 -0.01707 -0.01479 33 1PY 0.05721 0.04424 0.01369 -0.06862 -0.13095 34 1PZ 0.06988 -0.02857 0.00037 -0.01376 -0.00924 35 14 H 1S 0.06339 -0.02398 0.02806 -0.02298 -0.14979 36 15 C 1S 0.26818 0.06235 0.04811 -0.13026 -0.49949 37 1PX 0.06076 0.02645 -0.03100 -0.01712 -0.01490 38 1PY -0.05727 0.04421 -0.01372 0.06863 0.13096 39 1PZ 0.06979 0.02864 0.00036 -0.01366 -0.00904 40 16 H 1S 0.06339 0.02398 0.02806 -0.02298 -0.14979 41 17 C 1S 0.39872 -0.33283 -0.07159 0.06537 -0.06239 42 1PX 0.02764 -0.06148 -0.04075 0.04105 0.14551 43 1PY 0.07146 0.17905 0.01506 -0.29476 0.02660 44 1PZ 0.03410 -0.06756 -0.02588 0.04734 0.15930 45 18 C 1S 0.39872 0.33284 -0.07156 0.06537 -0.06239 46 1PX 0.02770 0.06135 -0.04073 0.04082 0.14553 47 1PY -0.07149 0.17900 -0.01503 0.29472 -0.02673 48 1PZ 0.03399 0.06783 -0.02589 0.04778 0.15926 49 19 O 1S 0.24828 0.54771 -0.11072 0.51902 0.04096 50 1PX -0.03049 -0.05669 0.00464 -0.04808 0.02478 51 1PY -0.10586 -0.16156 0.03456 -0.10669 -0.01940 52 1PZ -0.03171 -0.06111 0.01102 -0.05122 0.02788 53 20 O 1S 0.24828 -0.54770 -0.11077 0.51902 0.04096 54 1PX -0.03057 0.05681 0.00467 -0.04816 0.02477 55 1PY 0.10588 -0.16160 -0.03459 0.10673 0.01937 56 1PZ -0.03155 0.06087 0.01098 -0.05106 0.02791 57 21 O 1S 0.53398 0.00001 -0.12933 -0.41162 0.53039 58 1PX -0.11156 -0.00005 0.01029 0.07160 -0.00155 59 1PY 0.00004 0.11987 0.00000 -0.00003 0.00000 60 1PZ -0.11611 0.00009 0.01975 0.07764 0.00124 61 22 H 1S 0.03890 0.01538 0.10027 0.01489 0.02654 62 23 H 1S 0.03890 -0.01539 0.10026 0.01489 0.02654 6 7 8 9 10 O O O O O Eigenvalues -- -1.17713 -1.17456 -0.98366 -0.89497 -0.84772 1 1 C 1S 0.49177 -0.03934 -0.04695 -0.01931 0.39197 2 1PX -0.01546 0.10716 0.01987 0.15556 0.01172 3 1PY 0.02080 -0.01756 -0.00278 -0.01039 -0.12001 4 1PZ -0.01773 0.18076 -0.00197 0.27048 0.00389 5 2 C 1S 0.27455 -0.41230 -0.03252 -0.30372 -0.22204 6 1PX 0.06073 0.00396 0.00127 -0.01079 0.11971 7 1PY -0.15818 -0.07692 0.01870 0.16892 -0.23969 8 1PZ 0.08714 0.01602 -0.01404 -0.00055 0.18086 9 3 C 1S -0.27447 -0.41235 0.03252 0.30372 -0.22202 10 1PX -0.06060 0.00388 -0.00129 0.01064 0.11951 11 1PY -0.15810 0.07687 0.01868 0.16892 0.23951 12 1PZ -0.08741 0.01613 0.01407 0.00083 0.18126 13 4 C 1S -0.49176 -0.03943 0.04695 0.01930 0.39197 14 1PX 0.01542 0.10715 -0.01986 -0.15556 0.01160 15 1PY 0.02078 0.01736 -0.00280 -0.01008 0.12001 16 1PZ 0.01773 0.18079 0.00196 -0.27049 0.00408 17 5 C 1S -0.24227 0.43483 0.01479 -0.38027 -0.16501 18 1PX 0.04075 0.02309 -0.01423 -0.00771 -0.08106 19 1PY -0.12368 -0.08445 0.00796 -0.18152 0.17229 20 1PZ 0.07818 0.03682 -0.00390 -0.00959 -0.16240 21 6 C 1S 0.24219 0.43487 -0.01479 0.38027 -0.16499 22 1PX -0.04065 0.02302 0.01423 0.00784 -0.08092 23 1PY -0.12360 0.08438 0.00797 -0.18152 -0.17209 24 1PZ -0.07838 0.03695 0.00391 0.00930 -0.16268 25 7 H 1S 0.09660 -0.15028 -0.01138 -0.16203 -0.13956 26 8 H 1S 0.08970 0.16029 -0.00894 0.18228 -0.08573 27 9 H 1S -0.18035 -0.00581 0.01498 -0.00110 0.22922 28 10 H 1S -0.08973 0.16027 0.00894 -0.18228 -0.08574 29 11 H 1S 0.18035 -0.00578 -0.01498 0.00110 0.22922 30 12 H 1S -0.09657 -0.15030 0.01138 0.16203 -0.13955 31 13 C 1S 0.04109 0.02603 0.33136 -0.04793 -0.01062 32 1PX -0.00912 0.01555 0.06929 0.00852 0.00444 33 1PY -0.02444 0.00820 -0.18686 0.02954 -0.02073 34 1PZ 0.00885 0.01191 0.07041 0.00865 0.01562 35 14 H 1S 0.03136 -0.00587 0.15494 -0.04225 -0.00196 36 15 C 1S -0.04110 0.02602 -0.33136 0.04793 -0.01070 37 1PX 0.00913 0.01555 -0.06914 -0.00854 0.00443 38 1PY -0.02441 -0.00821 -0.18681 0.02955 0.02065 39 1PZ -0.00889 0.01189 -0.07069 -0.00860 0.01566 40 16 H 1S -0.03136 -0.00588 -0.15494 0.04225 -0.00202 41 17 C 1S 0.01686 0.00916 0.38005 0.01224 0.01443 42 1PX -0.02225 -0.02594 -0.08542 0.01259 -0.00363 43 1PY 0.01125 0.00286 0.11503 0.01524 -0.00226 44 1PZ -0.00875 -0.00849 -0.09215 0.03657 -0.00822 45 18 C 1S -0.01687 0.00916 -0.38005 -0.01224 0.01448 46 1PX 0.02225 -0.02593 0.08533 -0.01260 -0.00356 47 1PY 0.01125 -0.00286 0.11496 0.01528 0.00222 48 1PZ 0.00877 -0.00850 0.09232 -0.03655 -0.00814 49 19 O 1S 0.03805 -0.02134 0.30648 0.01975 -0.01032 50 1PX 0.00593 -0.00687 0.04948 0.00141 -0.00436 51 1PY -0.00232 0.00248 0.10090 0.01620 -0.00495 52 1PZ -0.00091 0.00184 0.05375 -0.01562 -0.00791 53 20 O 1S -0.03805 -0.02135 -0.30648 -0.01975 -0.01027 54 1PX -0.00593 -0.00687 -0.04956 -0.00142 -0.00438 55 1PY -0.00232 -0.00249 0.10095 0.01618 0.00490 56 1PZ 0.00091 0.00183 -0.05360 0.01564 -0.00793 57 21 O 1S 0.00001 -0.06364 0.00000 0.00000 -0.00179 58 1PX 0.00000 -0.01066 0.00010 0.00002 0.00188 59 1PY -0.00465 -0.00001 -0.25842 -0.04967 0.00009 60 1PZ 0.00000 0.00402 -0.00020 -0.00004 -0.00974 61 22 H 1S -0.08925 0.16357 -0.00884 -0.18701 -0.08616 62 23 H 1S 0.08922 0.16359 0.00883 0.18701 -0.08615 11 12 13 14 15 O O O O O Eigenvalues -- -0.84319 -0.83362 -0.68935 -0.66220 -0.65110 1 1 C 1S -0.01778 -0.00942 -0.00746 -0.00824 -0.02623 2 1PX 0.03622 -0.01217 0.02528 -0.05461 0.03471 3 1PY -0.00494 0.00432 -0.04738 0.17343 0.29692 4 1PZ 0.02849 -0.00253 -0.01784 0.04850 -0.00604 5 2 C 1S -0.05288 0.03407 -0.00361 -0.01737 -0.03050 6 1PX 0.00587 -0.02479 0.00250 0.04481 0.17182 7 1PY 0.02954 0.01478 -0.02559 0.08990 0.17525 8 1PZ -0.00928 0.00244 -0.05654 0.15712 0.22195 9 3 C 1S 0.05294 0.03406 -0.00361 -0.01739 -0.03049 10 1PX -0.00593 -0.02477 0.00248 0.04489 0.17197 11 1PY 0.02945 -0.01480 0.02569 -0.09013 -0.17546 12 1PZ 0.00927 0.00242 -0.05649 0.15698 0.22165 13 4 C 1S 0.01766 -0.00942 -0.00746 -0.00821 -0.02625 14 1PX -0.03622 -0.01216 0.02523 -0.05446 0.03496 15 1PY -0.00496 -0.00433 0.04742 -0.17355 -0.29689 16 1PZ -0.02850 -0.00253 -0.01776 0.04823 -0.00654 17 5 C 1S -0.03662 -0.00896 0.00366 0.01442 -0.02902 18 1PX -0.00263 0.01230 0.03984 -0.17948 -0.01272 19 1PY -0.01769 0.00099 0.01757 -0.08998 -0.11560 20 1PZ -0.00106 0.00006 0.02251 -0.04192 -0.20394 21 6 C 1S 0.03667 -0.00896 0.00366 0.01443 -0.02903 22 1PX 0.00267 0.01230 0.03986 -0.17954 -0.01282 23 1PY -0.01763 -0.00097 -0.01757 0.08991 0.11593 24 1PZ 0.00109 0.00006 0.02248 -0.04177 -0.20376 25 7 H 1S -0.02590 0.01458 0.03399 -0.12615 -0.23203 26 8 H 1S 0.01766 -0.00692 0.00466 0.02144 -0.14846 27 9 H 1S 0.00142 -0.00676 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0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.79625 47 1PY 0.00000 0.84118 48 1PZ 0.00000 0.00000 0.80673 49 19 O 1S 0.00000 0.00000 0.00000 1.91011 50 1PX 0.00000 0.00000 0.00000 0.00000 1.53121 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.24584 52 1PZ 0.00000 1.54966 53 20 O 1S 0.00000 0.00000 1.91011 54 1PX 0.00000 0.00000 0.00000 1.53088 55 1PY 0.00000 0.00000 0.00000 0.00000 1.24550 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.55033 57 21 O 1S 0.00000 1.88465 58 1PX 0.00000 0.00000 1.60716 59 1PY 0.00000 0.00000 0.00000 1.19108 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.57730 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90439 62 23 H 1S 0.00000 0.90438 Gross orbital populations: 1 1 1 C 1S 1.23413 2 1PX 0.97410 3 1PY 0.99684 4 1PZ 0.94902 5 2 C 1S 1.21709 6 1PX 1.00257 7 1PY 0.93780 8 1PZ 0.99519 9 3 C 1S 1.21709 10 1PX 1.00260 11 1PY 0.93784 12 1PZ 0.99512 13 4 C 1S 1.23413 14 1PX 0.97411 15 1PY 0.99686 16 1PZ 0.94900 17 5 C 1S 1.20973 18 1PX 1.01572 19 1PY 0.94322 20 1PZ 0.97361 21 6 C 1S 1.20973 22 1PX 1.01574 23 1PY 0.94328 24 1PZ 0.97351 25 7 H 1S 0.86973 26 8 H 1S 0.90010 27 9 H 1S 0.86857 28 10 H 1S 0.90010 29 11 H 1S 0.86857 30 12 H 1S 0.86973 31 13 C 1S 1.24649 32 1PX 0.96937 33 1PY 0.95916 34 1PZ 0.97500 35 14 H 1S 0.80854 36 15 C 1S 1.24649 37 1PX 0.96942 38 1PY 0.95923 39 1PZ 0.97488 40 16 H 1S 0.80854 41 17 C 1S 1.23856 42 1PX 0.79630 43 1PY 0.84123 44 1PZ 0.80662 45 18 C 1S 1.23856 46 1PX 0.79625 47 1PY 0.84118 48 1PZ 0.80673 49 19 O 1S 1.91011 50 1PX 1.53121 51 1PY 1.24584 52 1PZ 1.54966 53 20 O 1S 1.91011 54 1PX 1.53088 55 1PY 1.24550 56 1PZ 1.55033 57 21 O 1S 1.88465 58 1PX 1.60716 59 1PY 1.19108 60 1PZ 1.57730 61 22 H 1S 0.90439 62 23 H 1S 0.90438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154092 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152654 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152652 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154092 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142271 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142274 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869734 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900101 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868567 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900101 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868567 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869733 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.150020 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808543 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150023 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808543 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.682715 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.682716 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.236821 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.236823 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.260189 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.904387 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.904382 Mulliken charges: 1 1 C -0.154092 2 C -0.152654 3 C -0.152652 4 C -0.154092 5 C -0.142271 6 C -0.142274 7 H 0.130266 8 H 0.099899 9 H 0.131433 10 H 0.099899 11 H 0.131433 12 H 0.130267 13 C -0.150020 14 H 0.191457 15 C -0.150023 16 H 0.191457 17 C 0.317285 18 C 0.317284 19 O -0.236821 20 O -0.236823 21 O -0.260189 22 H 0.095613 23 H 0.095618 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022659 2 C -0.022387 3 C -0.022386 4 C -0.022660 5 C 0.053241 6 C 0.053243 13 C 0.041437 15 C 0.041433 17 C 0.317285 18 C 0.317284 19 O -0.236821 20 O -0.236823 21 O -0.260189 APT charges: 1 1 C -0.154092 2 C -0.152654 3 C -0.152652 4 C -0.154092 5 C -0.142271 6 C -0.142274 7 H 0.130266 8 H 0.099899 9 H 0.131433 10 H 0.099899 11 H 0.131433 12 H 0.130267 13 C -0.150020 14 H 0.191457 15 C -0.150023 16 H 0.191457 17 C 0.317285 18 C 0.317284 19 O -0.236821 20 O -0.236823 21 O -0.260189 22 H 0.095613 23 H 0.095618 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022659 2 C -0.022387 3 C -0.022386 4 C -0.022660 5 C 0.053241 6 C 0.053243 13 C 0.041437 15 C 0.041433 17 C 0.317285 18 C 0.317284 19 O -0.236821 20 O -0.236823 21 O -0.260189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2864 Y= 0.0006 Z= -2.6223 Tot= 4.2044 N-N= 4.617522945003D+02 E-N=-8.256345854012D+02 KE=-4.699075349960D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.559393 -1.344763 2 O -1.458901 -1.215546 3 O -1.436392 -1.338501 4 O -1.387557 -1.149497 5 O -1.269565 -1.114543 6 O -1.177133 -1.101657 7 O -1.174560 -1.111041 8 O -0.983661 -0.878017 9 O -0.894970 -0.847465 10 O -0.847716 -0.807521 11 O -0.843185 -0.751505 12 O -0.833624 -0.749609 13 O -0.689349 -0.621658 14 O -0.662196 -0.614030 15 O -0.651097 -0.626678 16 O -0.647766 -0.583343 17 O -0.623894 -0.645366 18 O -0.606470 -0.521455 19 O -0.580615 -0.577657 20 O -0.568365 -0.500938 21 O -0.562559 -0.510721 22 O -0.562327 -0.510837 23 O -0.561186 -0.511900 24 O -0.528877 -0.522607 25 O -0.505381 -0.505638 26 O -0.472630 -0.425582 27 O -0.467074 -0.504999 28 O -0.451960 -0.443606 29 O -0.446136 -0.443849 30 O -0.445787 -0.398477 31 O -0.438051 -0.391886 32 O -0.434436 -0.440146 33 O -0.412718 -0.407507 34 O -0.337161 -0.376833 35 V -0.050637 -0.298750 36 V -0.002236 -0.294927 37 V 0.040227 -0.224032 38 V 0.042283 -0.233478 39 V 0.051007 -0.244277 40 V 0.062866 -0.251269 41 V 0.071843 -0.267964 42 V 0.088744 -0.199091 43 V 0.126173 -0.253507 44 V 0.126452 -0.252159 45 V 0.129854 -0.193828 46 V 0.133451 -0.291112 47 V 0.135500 -0.271344 48 V 0.140465 -0.300909 49 V 0.142846 -0.232769 50 V 0.146726 -0.289002 51 V 0.147500 -0.211681 52 V 0.159724 -0.278146 53 V 0.165011 -0.285989 54 V 0.167896 -0.256553 55 V 0.173759 -0.224293 56 V 0.178132 -0.207066 57 V 0.182353 -0.109230 58 V 0.196697 -0.166540 59 V 0.196751 -0.183339 60 V 0.207909 -0.168265 61 V 0.213082 -0.077412 62 V 0.215729 -0.086960 Total kinetic energy from orbitals=-4.699075349960D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.855 -0.047 114.383 25.125 0.053 57.737 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003461373 -0.000148982 0.002095947 2 6 -0.000484932 -0.000044614 0.000383557 3 6 -0.000484950 0.000043749 0.000383550 4 6 -0.003461405 0.000142851 0.002096113 5 6 -0.002062533 0.000010216 0.001314897 6 6 -0.002062600 -0.000013894 0.001315016 7 1 0.000030719 0.000004720 -0.000011282 8 1 -0.000006355 -0.000006643 0.000179909 9 1 -0.000492646 -0.000014469 0.000301916 10 1 -0.000006334 0.000006366 0.000179891 11 1 -0.000492676 0.000013578 0.000301946 12 1 0.000030726 -0.000004668 -0.000011302 13 6 0.003484564 0.000021151 -0.002764472 14 1 0.000320961 0.000003893 -0.000262694 15 6 0.003485024 -0.000014220 -0.002764995 16 1 0.000321075 -0.000003249 -0.000262815 17 6 0.001653454 0.000000917 -0.001034622 18 6 0.001653485 0.000002047 -0.001034695 19 8 0.000798779 -0.000046506 -0.000096125 20 8 0.000799770 0.000047351 -0.000096996 21 8 0.000764031 0.000000409 -0.000056473 22 1 -0.000163387 -0.000024274 -0.000078168 23 1 -0.000163397 0.000024267 -0.000078100 ------------------------------------------------------------------- Cartesian Forces: Max 0.003485024 RMS 0.001177972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000108 at pt 69 Maximum DWI gradient std dev = 0.004628330 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.04035 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734574 -1.408538 0.317746 2 6 0 -2.367382 -0.724383 -0.650711 3 6 0 -2.367991 0.723437 -0.649518 4 6 0 -1.735738 1.406529 0.320052 5 6 0 -1.114212 0.759247 1.500617 6 6 0 -1.113634 -0.762676 1.499397 7 1 0 -2.873994 -1.232605 -1.484605 8 1 0 -1.665026 -1.127867 2.410991 9 1 0 -1.681033 2.506965 0.304870 10 1 0 -1.665801 1.122555 2.412843 11 1 0 -1.678941 -2.508902 0.300754 12 1 0 -2.875050 1.232606 -1.482563 13 6 0 0.494918 -0.674285 -1.331832 14 1 0 -0.079716 -1.377716 -1.935131 15 6 0 0.494369 0.676825 -1.330797 16 1 0 -0.080843 1.380711 -1.933014 17 6 0 1.462912 -1.136422 -0.289655 18 6 0 1.462007 1.138152 -0.287933 19 8 0 1.830134 2.223974 0.121866 20 8 0 1.831878 -2.222571 0.118520 21 8 0 2.030087 0.000627 0.322759 22 1 0 -0.056855 1.132041 1.608777 23 1 0 -0.056002 -1.134838 1.607051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344033 0.000000 3 C 2.425312 1.447821 0.000000 4 C 2.815068 2.425312 1.344032 0.000000 5 C 2.546237 2.898241 2.489241 1.482903 0.000000 6 C 1.482903 2.489239 2.898237 2.546237 1.521924 7 H 2.139556 1.100148 2.186209 3.393736 3.996981 8 H 2.113122 3.167037 3.645299 3.286365 2.166421 9 H 3.915891 3.438869 2.136291 1.101900 2.192171 10 H 3.286426 3.645375 3.167084 2.113128 1.126233 11 H 1.101900 2.136292 3.438869 3.915890 3.526951 12 H 3.393736 2.186209 1.100148 2.139556 3.496281 13 C 2.868949 2.942651 3.258132 3.469053 3.559084 14 H 2.795525 2.703701 3.362120 3.947186 4.176261 15 C 3.469095 3.258146 2.942689 2.868998 3.257489 16 H 3.947234 3.362139 2.703778 2.795648 3.639215 17 C 3.266022 3.869275 4.273686 4.131550 3.666088 18 C 4.131659 4.273741 3.869318 3.266075 3.159017 19 O 5.093197 5.187372 4.524478 3.663733 3.565888 20 O 3.663594 4.524386 5.187268 5.093022 4.413715 21 O 4.019757 4.561910 4.561893 4.019703 3.442307 22 H 3.306969 3.726947 3.257024 2.134199 1.126357 23 H 2.134203 3.257060 3.727007 3.307027 2.172256 6 7 8 9 10 6 C 0.000000 7 H 3.496279 0.000000 8 H 1.126233 4.080226 0.000000 9 H 3.526952 4.313904 4.200954 0.000000 10 H 2.166419 4.711328 2.250424 2.521978 0.000000 11 H 2.192172 2.498918 2.522013 5.015869 4.201020 12 H 3.996977 2.465212 4.711237 2.498916 4.080267 13 C 3.257470 3.418278 4.345091 4.187351 4.681873 14 H 3.639127 2.834082 4.632970 4.761572 5.260409 15 C 3.559191 3.874977 4.681974 3.279816 4.345096 16 H 4.176387 3.851257 5.260511 2.972739 4.633056 17 C 3.158953 4.499545 4.132500 4.848930 4.711191 18 C 3.666282 5.084626 4.711408 3.479047 4.132508 19 O 4.414005 6.054544 5.356405 3.527303 4.322414 20 O 3.565692 5.069051 4.322284 5.894386 5.356076 21 O 3.442397 5.370050 4.391819 4.478221 4.391670 22 H 2.172257 4.805917 2.887378 2.495705 1.798700 23 H 1.126356 4.184373 1.798701 4.195132 2.887313 11 12 13 14 15 11 H 0.000000 12 H 4.313905 0.000000 13 C 3.279759 3.875001 0.000000 14 H 2.972589 3.851297 1.090408 0.000000 15 C 4.187372 3.418319 1.351110 2.217189 0.000000 16 H 4.761588 2.834155 2.217189 2.758428 1.090407 17 C 3.479012 5.084607 1.495565 2.268373 2.304325 18 C 4.849031 4.499570 2.304325 3.379314 1.495565 19 O 5.894550 5.069098 3.506557 4.566282 2.507623 20 O 3.527187 6.054493 2.507623 2.930094 3.506558 21 O 4.478293 5.370040 2.355828 3.383662 2.355828 22 H 4.195063 4.184342 3.494917 4.342659 3.025254 23 H 2.495675 4.805989 3.025336 3.550579 3.495137 16 17 18 19 20 16 H 0.000000 17 C 3.379314 0.000000 18 C 2.268372 2.274574 0.000000 19 O 2.930095 3.405358 1.217564 0.000000 20 O 4.566282 1.217565 3.405358 4.446547 0.000000 21 O 3.383662 1.410538 1.410539 2.241341 2.241341 22 H 3.550590 3.325606 2.429914 2.638929 4.128147 23 H 4.342886 2.429938 3.325928 4.128547 2.638746 21 22 23 21 O 0.000000 22 H 2.699864 0.000000 23 H 2.700085 2.266880 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1501363 0.7930548 0.6352470 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.1784905604 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000284 0.000000 0.000137 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. 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) = -0.838334293970E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9982 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 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= 69 RMS=1.28D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.00D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.88D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=4.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=1.01D-07 Max=8.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.65D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-09 Max=2.28D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.55929 -1.45909 -1.43573 -1.38784 -1.27018 Alpha occ. eigenvalues -- -1.17664 -1.17420 -0.98394 -0.89466 -0.84733 Alpha occ. eigenvalues -- -0.84344 -0.83391 -0.68946 -0.66187 -0.65092 Alpha occ. eigenvalues -- -0.64798 -0.62343 -0.60672 -0.58060 -0.56803 Alpha occ. eigenvalues -- -0.56296 -0.56243 -0.56131 -0.52857 -0.50499 Alpha occ. eigenvalues -- -0.47274 -0.46708 -0.45144 -0.44594 -0.44575 Alpha occ. eigenvalues -- -0.43824 -0.43411 -0.41378 -0.33693 Alpha virt. eigenvalues -- -0.05091 -0.00175 0.04003 0.04204 0.05077 Alpha virt. eigenvalues -- 0.06332 0.07157 0.08850 0.12646 0.12682 Alpha virt. eigenvalues -- 0.12957 0.13365 0.13536 0.14083 0.14260 Alpha virt. eigenvalues -- 0.14703 0.14784 0.16002 0.16524 0.16823 Alpha virt. eigenvalues -- 0.17413 0.17849 0.18214 0.19711 0.19720 Alpha virt. eigenvalues -- 0.20831 0.21288 0.21553 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55929 -1.45909 -1.43573 -1.38784 -1.27018 1 1 C 1S 0.06150 -0.01232 0.36904 0.04095 0.05063 2 1PX 0.00720 -0.00387 -0.01050 -0.00218 -0.00736 3 1PY 0.01755 -0.00001 0.10564 0.01011 0.01388 4 1PZ -0.00222 0.00015 -0.00867 0.00220 0.01968 5 2 C 1S 0.05561 -0.00487 0.37452 0.03763 0.02871 6 1PX 0.01452 -0.00221 0.05721 0.00323 -0.00589 7 1PY 0.00676 0.00286 0.04657 0.00398 0.00204 8 1PZ 0.01137 -0.00134 0.08402 0.01070 0.02075 9 3 C 1S 0.05561 0.00484 0.37452 0.03763 0.02872 10 1PX 0.01452 0.00220 0.05725 0.00323 -0.00589 11 1PY -0.00677 0.00287 -0.04666 -0.00400 -0.00207 12 1PZ 0.01136 0.00134 0.08394 0.01069 0.02075 13 4 C 1S 0.06150 0.01229 0.36904 0.04095 0.05064 14 1PX 0.00722 0.00387 -0.01041 -0.00217 -0.00735 15 1PY -0.01754 0.00000 -0.10563 -0.01012 -0.01391 16 1PZ -0.00224 -0.00015 -0.00885 0.00219 0.01966 17 5 C 1S 0.06605 0.01008 0.34408 0.04214 0.08633 18 1PX 0.00343 0.00311 -0.04009 -0.00525 -0.01032 19 1PY -0.00832 0.00519 -0.04681 -0.00452 -0.01366 20 1PZ -0.01564 -0.00287 -0.07269 -0.00634 -0.00254 21 6 C 1S 0.06605 -0.01011 0.34408 0.04214 0.08633 22 1PX 0.00343 -0.00312 -0.04012 -0.00525 -0.01033 23 1PY 0.00835 0.00518 0.04690 0.00452 0.01366 24 1PZ -0.01563 0.00289 -0.07261 -0.00633 -0.00252 25 7 H 1S 0.01451 -0.00168 0.09871 0.00962 0.00419 26 8 H 1S 0.01791 -0.00282 0.10585 0.01397 0.03156 27 9 H 1S 0.01779 0.00580 0.09835 0.01201 0.01227 28 10 H 1S 0.01791 0.00281 0.10585 0.01397 0.03156 29 11 H 1S 0.01779 -0.00581 0.09835 0.01201 0.01226 30 12 H 1S 0.01451 0.00167 0.09871 0.00962 0.00419 31 13 C 1S 0.26779 -0.06226 0.04604 -0.13126 -0.49982 32 1PX 0.06058 -0.02628 -0.02959 -0.01673 -0.01425 33 1PY 0.05719 0.04419 0.01318 -0.06887 -0.13106 34 1PZ 0.07027 -0.02875 0.00030 -0.01390 -0.00948 35 14 H 1S 0.06308 -0.02392 0.02685 -0.02339 -0.15000 36 15 C 1S 0.26779 0.06226 0.04604 -0.13126 -0.49983 37 1PX 0.06063 0.02625 -0.02958 -0.01679 -0.01436 38 1PY -0.05724 0.04417 -0.01320 0.06888 0.13106 39 1PZ 0.07018 0.02881 0.00028 -0.01380 -0.00928 40 16 H 1S 0.06308 0.02392 0.02685 -0.02339 -0.15000 41 17 C 1S 0.39923 -0.33281 -0.06850 0.06574 -0.06201 42 1PX 0.02769 -0.06086 -0.03900 0.04097 0.14470 43 1PY 0.07148 0.17907 0.01472 -0.29474 0.02703 44 1PZ 0.03453 -0.06818 -0.02497 0.04817 0.16031 45 18 C 1S 0.39923 0.33281 -0.06847 0.06574 -0.06201 46 1PX 0.02775 0.06073 -0.03898 0.04074 0.14472 47 1PY -0.07151 0.17901 -0.01470 0.29470 -0.02715 48 1PZ 0.03442 0.06845 -0.02499 0.04861 0.16027 49 19 O 1S 0.24892 0.54776 -0.10654 0.51960 0.04076 50 1PX -0.03018 -0.05608 0.00431 -0.04757 0.02469 51 1PY -0.10609 -0.16157 0.03317 -0.10692 -0.01945 52 1PZ -0.03208 -0.06168 0.01073 -0.05171 0.02801 53 20 O 1S 0.24892 -0.54775 -0.10659 0.51960 0.04075 54 1PX -0.03026 0.05620 0.00434 -0.04765 0.02467 55 1PY 0.10611 -0.16162 -0.03319 0.10696 0.01943 56 1PZ -0.03192 0.06144 0.01069 -0.05155 0.02804 57 21 O 1S 0.53520 0.00001 -0.12352 -0.41000 0.53199 58 1PX -0.11089 -0.00005 0.00954 0.07094 -0.00174 59 1PY 0.00004 0.11987 0.00000 -0.00003 0.00000 60 1PZ -0.11707 0.00009 0.01898 0.07801 0.00087 61 22 H 1S 0.03787 0.01508 0.10108 0.01452 0.02539 62 23 H 1S 0.03786 -0.01509 0.10108 0.01452 0.02539 6 7 8 9 10 O O O O O Eigenvalues -- -1.17664 -1.17420 -0.98394 -0.89466 -0.84733 1 1 C 1S 0.49201 -0.03937 -0.04497 -0.01953 0.39181 2 1PX -0.01465 0.10658 0.01868 0.15509 0.01071 3 1PY 0.02092 -0.01756 -0.00261 -0.01048 -0.11998 4 1PZ -0.01823 0.18118 -0.00168 0.27098 0.00444 5 2 C 1S 0.27476 -0.41230 -0.03082 -0.30409 -0.22166 6 1PX 0.05969 0.00435 0.00138 -0.01000 0.11740 7 1PY -0.15831 -0.07683 0.01773 0.16913 -0.23964 8 1PZ 0.08790 0.01573 -0.01350 -0.00117 0.18226 9 3 C 1S -0.27468 -0.41235 0.03081 0.30409 -0.22164 10 1PX -0.05956 0.00427 -0.00139 0.00986 0.11720 11 1PY -0.15823 0.07678 0.01771 0.16914 0.23944 12 1PZ -0.08816 0.01584 0.01353 0.00145 0.18266 13 4 C 1S -0.49200 -0.03946 0.04497 0.01953 0.39181 14 1PX 0.01461 0.10657 -0.01868 -0.15510 0.01060 15 1PY 0.02090 0.01736 -0.00263 -0.01017 0.11997 16 1PZ 0.01823 0.18121 0.00167 -0.27099 0.00463 17 5 C 1S -0.24242 0.43508 0.01384 -0.38021 -0.16502 18 1PX 0.04101 0.02302 -0.01369 -0.00758 -0.08211 19 1PY -0.12378 -0.08450 0.00748 -0.18151 0.17240 20 1PZ 0.07807 0.03692 -0.00374 -0.00968 -0.16175 21 6 C 1S 0.24234 0.43512 -0.01384 0.38021 -0.16501 22 1PX -0.04091 0.02295 0.01368 0.00772 -0.08197 23 1PY -0.12370 0.08443 0.00749 -0.18152 -0.17221 24 1PZ -0.07828 0.03704 0.00375 0.00939 -0.16204 25 7 H 1S 0.09665 -0.15032 -0.01069 -0.16218 -0.13948 26 8 H 1S 0.08969 0.16056 -0.00838 0.18248 -0.08569 27 9 H 1S -0.18042 -0.00582 0.01450 -0.00113 0.22912 28 10 H 1S -0.08972 0.16054 0.00838 -0.18248 -0.08570 29 11 H 1S 0.18042 -0.00579 -0.01450 0.00113 0.22912 30 12 H 1S -0.09663 -0.15033 0.01069 0.16218 -0.13947 31 13 C 1S 0.03890 0.02504 0.33173 -0.04671 -0.01219 32 1PX -0.00863 0.01486 0.06857 0.00814 0.00793 33 1PY -0.02313 0.00789 -0.18713 0.02880 -0.02114 34 1PZ 0.00840 0.01137 0.07098 0.00828 0.01775 35 14 H 1S 0.02972 -0.00562 0.15527 -0.04098 -0.00438 36 15 C 1S -0.03891 0.02503 -0.33173 0.04672 -0.01228 37 1PX 0.00864 0.01487 -0.06842 -0.00816 0.00792 38 1PY -0.02311 -0.00790 -0.18708 0.02881 0.02106 39 1PZ -0.00844 0.01136 -0.07127 -0.00824 0.01779 40 16 H 1S -0.02971 -0.00562 -0.15527 0.04097 -0.00444 41 17 C 1S 0.01609 0.00872 0.38007 0.01202 0.01850 42 1PX -0.02118 -0.02498 -0.08487 0.01229 -0.00411 43 1PY 0.01079 0.00278 0.11503 0.01502 -0.00151 44 1PZ -0.00832 -0.00822 -0.09295 0.03595 -0.00950 45 18 C 1S -0.01609 0.00872 -0.38007 -0.01202 0.01855 46 1PX 0.02118 -0.02498 0.08479 -0.01230 -0.00404 47 1PY 0.01079 -0.00278 0.11496 0.01506 0.00147 48 1PZ 0.00834 -0.00822 0.09312 -0.03593 -0.00942 49 19 O 1S 0.03643 -0.02072 0.30652 0.01939 -0.01255 50 1PX 0.00571 -0.00668 0.04906 0.00140 -0.00487 51 1PY -0.00218 0.00239 0.10082 0.01596 -0.00656 52 1PZ -0.00093 0.00183 0.05418 -0.01533 -0.00895 53 20 O 1S -0.03643 -0.02073 -0.30652 -0.01939 -0.01250 54 1PX -0.00571 -0.00669 -0.04914 -0.00142 -0.00490 55 1PY -0.00219 -0.00240 0.10086 0.01594 0.00651 56 1PZ 0.00093 0.00183 -0.05403 0.01536 -0.00896 57 21 O 1S 0.00001 -0.06140 0.00000 0.00000 -0.00610 58 1PX 0.00000 -0.01039 0.00010 0.00002 -0.00025 59 1PY -0.00455 -0.00001 -0.25826 -0.04892 0.00010 60 1PZ 0.00000 0.00397 -0.00020 -0.00004 -0.01243 61 22 H 1S -0.08938 0.16353 -0.00888 -0.18678 -0.08603 62 23 H 1S 0.08935 0.16355 0.00888 0.18678 -0.08603 11 12 13 14 15 O O O O O Eigenvalues -- -0.84344 -0.83391 -0.68946 -0.66187 -0.65092 1 1 C 1S -0.01702 -0.01430 -0.00667 -0.00829 -0.02598 2 1PX 0.03466 -0.01164 0.02377 -0.05249 0.03468 3 1PY -0.00464 0.00593 -0.04484 0.17098 0.29896 4 1PZ 0.02838 -0.00295 -0.01645 0.04751 -0.00615 5 2 C 1S -0.05104 0.03542 -0.00376 -0.01680 -0.03072 6 1PX 0.00572 -0.02512 0.00310 0.04279 0.17129 7 1PY 0.02853 0.01736 -0.02463 0.08943 0.17550 8 1PZ -0.00896 -0.00003 -0.05323 0.15407 0.22544 9 3 C 1S 0.05111 0.03541 -0.00375 -0.01682 -0.03071 10 1PX -0.00579 -0.02511 0.00308 0.04287 0.17144 11 1PY 0.02843 -0.01738 0.02472 -0.08965 -0.17572 12 1PZ 0.00894 -0.00006 -0.05319 0.15394 0.22514 13 4 C 1S 0.01689 -0.01430 -0.00667 -0.00827 -0.02600 14 1PX -0.03465 -0.01164 0.02373 -0.05234 0.03493 15 1PY -0.00466 -0.00593 0.04489 -0.17108 -0.29893 16 1PZ -0.02839 -0.00296 -0.01638 0.04725 -0.00665 17 5 C 1S -0.03646 -0.00666 0.00325 0.01457 -0.02866 18 1PX -0.00235 0.01319 0.03740 -0.17645 -0.01591 19 1PY -0.01761 -0.00143 0.01700 -0.08909 -0.11670 20 1PZ -0.00112 0.00210 0.02074 -0.04089 -0.20450 21 6 C 1S 0.03651 -0.00666 0.00325 0.01459 -0.02868 22 1PX 0.00240 0.01318 0.03742 -0.17651 -0.01601 23 1PY -0.01755 0.00144 -0.01700 0.08902 0.11702 24 1PZ 0.00114 0.00211 0.02072 -0.04074 -0.20431 25 7 H 1S -0.02495 0.01558 0.03194 -0.12377 -0.23371 26 8 H 1S 0.01770 -0.00570 0.00440 0.02049 -0.14838 27 9 H 1S 0.00153 -0.00963 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0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.23859 42 1PX 0.00000 0.79542 43 1PY 0.00000 0.00000 0.84126 44 1PZ 0.00000 0.00000 0.00000 0.80766 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.23859 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.79538 47 1PY 0.00000 0.84120 48 1PZ 0.00000 0.00000 0.80777 49 19 O 1S 0.00000 0.00000 0.00000 1.91011 50 1PX 0.00000 0.00000 0.00000 0.00000 1.52879 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.24589 52 1PZ 0.00000 1.55157 53 20 O 1S 0.00000 0.00000 1.91011 54 1PX 0.00000 0.00000 0.00000 1.52847 55 1PY 0.00000 0.00000 0.00000 0.00000 1.24554 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.55224 57 21 O 1S 0.00000 1.88465 58 1PX 0.00000 0.00000 1.61034 59 1PY 0.00000 0.00000 0.00000 1.19107 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.57401 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90468 62 23 H 1S 0.00000 0.90467 Gross orbital populations: 1 1 1 C 1S 1.23396 2 1PX 0.97483 3 1PY 0.99665 4 1PZ 0.94863 5 2 C 1S 1.21701 6 1PX 1.00385 7 1PY 0.93774 8 1PZ 0.99428 9 3 C 1S 1.21701 10 1PX 1.00388 11 1PY 0.93779 12 1PZ 0.99420 13 4 C 1S 1.23396 14 1PX 0.97484 15 1PY 0.99667 16 1PZ 0.94860 17 5 C 1S 1.20967 18 1PX 1.01502 19 1PY 0.94319 20 1PZ 0.97408 21 6 C 1S 1.20967 22 1PX 1.01505 23 1PY 0.94326 24 1PZ 0.97399 25 7 H 1S 0.86998 26 8 H 1S 0.90029 27 9 H 1S 0.86881 28 10 H 1S 0.90029 29 11 H 1S 0.86881 30 12 H 1S 0.86997 31 13 C 1S 1.24649 32 1PX 0.96948 33 1PY 0.95918 34 1PZ 0.97434 35 14 H 1S 0.80850 36 15 C 1S 1.24649 37 1PX 0.96954 38 1PY 0.95926 39 1PZ 0.97421 40 16 H 1S 0.80850 41 17 C 1S 1.23859 42 1PX 0.79542 43 1PY 0.84126 44 1PZ 0.80766 45 18 C 1S 1.23859 46 1PX 0.79538 47 1PY 0.84120 48 1PZ 0.80777 49 19 O 1S 1.91011 50 1PX 1.52879 51 1PY 1.24589 52 1PZ 1.55157 53 20 O 1S 1.91011 54 1PX 1.52847 55 1PY 1.24554 56 1PZ 1.55224 57 21 O 1S 1.88465 58 1PX 1.61034 59 1PY 1.19107 60 1PZ 1.57401 61 22 H 1S 0.90468 62 23 H 1S 0.90467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154075 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152881 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152879 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154075 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.141962 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.141964 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869975 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900290 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868813 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900290 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868812 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869975 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.149495 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808499 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.149498 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808500 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.682935 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.682936 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.236358 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.236360 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.260080 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.904677 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.904672 Mulliken charges: 1 1 C -0.154075 2 C -0.152881 3 C -0.152879 4 C -0.154075 5 C -0.141962 6 C -0.141964 7 H 0.130025 8 H 0.099710 9 H 0.131187 10 H 0.099710 11 H 0.131188 12 H 0.130025 13 C -0.149495 14 H 0.191501 15 C -0.149498 16 H 0.191500 17 C 0.317065 18 C 0.317064 19 O -0.236358 20 O -0.236360 21 O -0.260080 22 H 0.095323 23 H 0.095328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022887 2 C -0.022856 3 C -0.022854 4 C -0.022888 5 C 0.053071 6 C 0.053073 13 C 0.042006 15 C 0.042002 17 C 0.317065 18 C 0.317064 19 O -0.236358 20 O -0.236360 21 O -0.260080 APT charges: 1 1 C -0.154075 2 C -0.152881 3 C -0.152879 4 C -0.154075 5 C -0.141962 6 C -0.141964 7 H 0.130025 8 H 0.099710 9 H 0.131187 10 H 0.099710 11 H 0.131188 12 H 0.130025 13 C -0.149495 14 H 0.191501 15 C -0.149498 16 H 0.191500 17 C 0.317065 18 C 0.317064 19 O -0.236358 20 O -0.236360 21 O -0.260080 22 H 0.095323 23 H 0.095328 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022887 2 C -0.022856 3 C -0.022854 4 C -0.022888 5 C 0.053071 6 C 0.053073 13 C 0.042006 15 C 0.042002 17 C 0.317065 18 C 0.317064 19 O -0.236358 20 O -0.236360 21 O -0.260080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2397 Y= 0.0007 Z= -2.6505 Tot= 4.1858 N-N= 4.611784905604D+02 E-N=-8.245021826216D+02 KE=-4.697949231557D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.559286 -1.343787 2 O -1.459095 -1.215398 3 O -1.435727 -1.338764 4 O -1.387844 -1.149379 5 O -1.270177 -1.114310 6 O -1.176643 -1.101319 7 O -1.174198 -1.110938 8 O -0.983937 -0.877895 9 O -0.894658 -0.847252 10 O -0.847329 -0.807241 11 O -0.843437 -0.751401 12 O -0.833910 -0.749476 13 O -0.689458 -0.621245 14 O -0.661873 -0.612806 15 O -0.650917 -0.627077 16 O -0.647978 -0.583251 17 O -0.623426 -0.645043 18 O -0.606716 -0.521294 19 O -0.580600 -0.578571 20 O -0.568026 -0.501436 21 O -0.562956 -0.509675 22 O -0.562427 -0.509925 23 O -0.561308 -0.512146 24 O -0.528569 -0.522523 25 O -0.504993 -0.505425 26 O -0.472736 -0.424952 27 O -0.467085 -0.505207 28 O -0.451437 -0.441850 29 O -0.445939 -0.399612 30 O -0.445746 -0.443633 31 O -0.438239 -0.391764 32 O -0.434107 -0.440086 33 O -0.413781 -0.408369 34 O -0.336929 -0.376695 35 V -0.050914 -0.298680 36 V -0.001750 -0.294719 37 V 0.040029 -0.223904 38 V 0.042042 -0.233315 39 V 0.050768 -0.244148 40 V 0.063322 -0.251150 41 V 0.071572 -0.267678 42 V 0.088501 -0.198906 43 V 0.126464 -0.253145 44 V 0.126818 -0.251680 45 V 0.129570 -0.193511 46 V 0.133655 -0.288971 47 V 0.135360 -0.273299 48 V 0.140827 -0.300442 49 V 0.142603 -0.233001 50 V 0.147035 -0.288960 51 V 0.147843 -0.211364 52 V 0.160025 -0.278057 53 V 0.165245 -0.285838 54 V 0.168232 -0.256512 55 V 0.174130 -0.224044 56 V 0.178492 -0.206894 57 V 0.182141 -0.109036 58 V 0.197113 -0.166391 59 V 0.197196 -0.182895 60 V 0.208310 -0.167916 61 V 0.212881 -0.077292 62 V 0.215532 -0.086847 Total kinetic energy from orbitals=-4.697949231557D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.155 -0.048 114.316 25.101 0.053 58.114 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003149419 -0.000110424 0.001890649 2 6 -0.000549541 -0.000037431 0.000420523 3 6 -0.000549580 0.000036442 0.000420530 4 6 -0.003149452 0.000104879 0.001890777 5 6 -0.001981955 0.000008710 0.001242246 6 6 -0.001982018 -0.000012215 0.001242348 7 1 0.000018278 0.000004128 -0.000003036 8 1 -0.000023754 -0.000006475 0.000162086 9 1 -0.000438666 -0.000016438 0.000265949 10 1 -0.000023734 0.000006211 0.000162073 11 1 -0.000438692 0.000015650 0.000265980 12 1 0.000018280 -0.000004100 -0.000003052 13 6 0.003272953 0.000015663 -0.002558304 14 1 0.000316700 0.000003388 -0.000255698 15 6 0.003273366 -0.000009199 -0.002558759 16 1 0.000316804 -0.000002756 -0.000255802 17 6 0.001536953 0.000001393 -0.000946579 18 6 0.001536984 0.000001335 -0.000946642 19 8 0.000790338 -0.000046257 -0.000123076 20 8 0.000791238 0.000047130 -0.000123831 21 8 0.000733647 0.000000402 -0.000072735 22 1 -0.000159361 -0.000021482 -0.000057853 23 1 -0.000159370 0.000021446 -0.000057793 ------------------------------------------------------------------- Cartesian Forces: Max 0.003273366 RMS 0.001095122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000091 at pt 69 Maximum DWI gradient std dev = 0.004394070 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.30566 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418707 -1.352283 0.127482 2 6 0 -2.371689 -0.693955 -0.667387 3 6 0 -2.372250 0.693009 -0.666258 4 6 0 -1.419864 1.350856 0.129729 5 6 0 -1.036648 0.759469 1.443762 6 6 0 -1.036073 -0.762745 1.442513 7 1 0 -2.984068 -1.257606 -1.385826 8 1 0 -1.769082 -1.134481 2.211674 9 1 0 -1.276151 2.439786 0.033350 10 1 0 -1.769765 1.129457 2.213664 11 1 0 -1.273919 -2.440908 0.029282 12 1 0 -2.985061 1.257325 -1.383806 13 6 0 0.218292 -0.710706 -1.079602 14 1 0 -0.108640 -1.339337 -1.912952 15 6 0 0.217699 0.712631 -1.078467 16 1 0 -0.109810 1.342301 -1.910806 17 6 0 1.360544 -1.139025 -0.227078 18 6 0 1.359655 1.140578 -0.225376 19 8 0 1.820173 2.219265 0.113839 20 8 0 1.821876 -2.217864 0.110548 21 8 0 2.010764 0.000641 0.287594 22 1 0 -0.027812 1.143737 1.757697 23 1 0 -0.026952 -1.146824 1.755815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404774 0.000000 3 C 2.392172 1.386964 0.000000 4 C 2.703140 2.392199 1.404777 0.000000 5 C 2.517551 2.889936 2.498087 1.491065 0.000000 6 C 1.491064 2.498056 2.889897 2.517540 1.522215 7 H 2.179316 1.099483 2.167255 3.398193 3.983416 8 H 2.124631 2.974254 3.462083 3.260881 2.170990 9 H 3.795915 3.392871 2.177641 1.102593 2.206828 10 H 3.261048 3.462311 2.974463 2.124672 1.125656 11 H 1.102593 2.177681 3.392867 3.795901 3.507060 12 H 3.398163 2.167250 1.099484 2.179307 3.469772 13 C 2.132707 2.622633 2.975261 2.897598 3.178625 14 H 2.424833 2.662582 3.287645 3.623395 4.066168 15 C 2.897586 2.975299 2.622621 2.132764 2.817307 16 H 3.623342 3.287632 2.662540 2.424891 3.528718 17 C 2.809880 3.784379 4.181266 3.749332 3.484612 18 C 3.749421 4.181365 3.784417 2.809990 2.945086 19 O 4.821461 5.164191 4.529285 3.354434 3.472913 20 O 3.354234 4.529179 5.164039 4.821307 4.337411 21 O 3.690164 4.538761 4.538725 3.690151 3.346531 22 H 3.289727 3.840820 3.402220 2.151973 1.124263 23 H 2.151898 3.402175 3.840814 3.289797 2.179637 6 7 8 9 10 6 C 0.000000 7 H 3.469737 0.000000 8 H 1.125654 3.799125 0.000000 9 H 3.507076 4.312975 4.214672 0.000000 10 H 2.171039 4.486527 2.263940 2.591213 0.000000 11 H 2.206813 2.515421 2.591288 4.880697 4.214843 12 H 3.983380 2.514932 4.486292 2.515337 3.799353 13 C 2.817305 3.263125 3.868041 3.660276 4.264291 14 H 3.528702 2.924488 4.451019 4.408282 5.087558 15 C 3.178682 3.771951 4.264287 2.539841 3.868059 16 H 4.066194 3.911072 5.087482 2.518842 4.451068 17 C 2.944978 4.498045 3.967631 4.452850 4.571879 18 C 3.484825 5.095670 4.572100 2.949975 3.967658 19 O 4.337730 6.117054 5.341468 3.105210 4.299372 20 O 3.472661 5.124287 4.299236 5.594411 5.341118 21 O 3.346612 5.415890 4.390652 4.100961 4.390487 22 H 2.179588 4.938383 2.903169 2.492281 1.800697 23 H 1.124277 4.315868 1.800827 4.170271 2.903185 11 12 13 14 15 11 H 0.000000 12 H 4.312975 0.000000 13 C 2.539669 3.771890 0.000000 14 H 2.518652 3.911067 1.093862 0.000000 15 C 3.660169 3.263065 1.423337 2.239070 0.000000 16 H 4.408147 2.924383 2.239060 2.681640 1.093862 17 C 2.949748 5.095566 1.488286 2.245172 2.336576 18 C 4.452820 4.498016 2.336592 3.339728 1.488276 19 O 5.594441 5.124309 3.546132 4.526792 2.501892 20 O 3.104882 6.116916 2.501892 2.931424 3.546116 21 O 4.100857 5.415819 2.363936 3.336138 2.363923 22 H 4.170117 4.315931 3.398498 4.432364 2.879227 23 H 2.492087 4.938377 2.879225 3.674723 3.398615 16 17 18 19 20 16 H 0.000000 17 C 3.339740 0.000000 18 C 2.245149 2.279604 0.000000 19 O 2.931396 3.406699 1.220946 0.000000 20 O 4.526815 1.220947 3.406703 4.437130 0.000000 21 O 3.336142 1.409437 1.409446 2.233564 2.233559 22 H 3.674787 3.328343 2.420258 2.697050 4.175500 23 H 4.432462 2.420139 3.328664 4.175944 2.696701 21 22 23 21 O 0.000000 22 H 2.761098 0.000000 23 H 2.761274 2.290561 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2225293 0.8830919 0.6764260 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7772818838 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= 0.003827 0.000005 -0.003878 Rot= 1.000000 -0.000001 0.000526 0.000000 Ang= -0.06 deg. 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) = -0.513519345736E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 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= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.47D-04 Max=7.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.29D-04 Max=1.78D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.86D-05 Max=4.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=1.11D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.80D-06 Max=1.83D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.92D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=8.13D-08 Max=1.17D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.40D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=2.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.55432 -1.45703 -1.44302 -1.36716 -1.22763 Alpha occ. eigenvalues -- -1.19210 -1.17989 -0.97059 -0.89087 -0.87240 Alpha occ. eigenvalues -- -0.83153 -0.80711 -0.67877 -0.66388 -0.65435 Alpha occ. eigenvalues -- -0.64854 -0.63093 -0.58928 -0.58331 -0.56907 Alpha occ. eigenvalues -- -0.55487 -0.54647 -0.54053 -0.52899 -0.52497 Alpha occ. eigenvalues -- -0.48147 -0.47095 -0.45500 -0.45444 -0.44666 Alpha occ. eigenvalues -- -0.43097 -0.42429 -0.36516 -0.34638 Alpha virt. eigenvalues -- -0.03773 -0.01907 0.03247 0.05399 0.06415 Alpha virt. eigenvalues -- 0.06833 0.09521 0.10805 0.11498 0.11811 Alpha virt. eigenvalues -- 0.12236 0.12619 0.13058 0.13738 0.14332 Alpha virt. eigenvalues -- 0.14557 0.14756 0.15416 0.15506 0.15611 Alpha virt. eigenvalues -- 0.15859 0.16265 0.17340 0.18040 0.18940 Alpha virt. eigenvalues -- 0.19635 0.22752 0.23109 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55432 -1.45703 -1.44302 -1.36716 -1.22763 1 1 C 1S 0.16535 0.32421 0.03046 0.03936 -0.05777 2 1PX 0.00924 -0.03661 0.00966 -0.00903 0.04048 3 1PY 0.04519 0.09015 -0.00116 0.00632 -0.01727 4 1PZ -0.00141 0.00745 -0.00085 0.00645 -0.06776 5 2 C 1S 0.14251 0.34380 0.00927 0.04296 -0.05109 6 1PX 0.03951 0.06743 0.00482 0.00420 0.01200 7 1PY 0.02211 0.05704 -0.00583 0.00653 -0.00969 8 1PZ 0.02477 0.05820 0.00222 0.00870 -0.03160 9 3 C 1S 0.14251 0.34379 -0.00940 0.04296 -0.05110 10 1PX 0.03952 0.06747 -0.00484 0.00420 0.01199 11 1PY -0.02212 -0.05708 -0.00581 -0.00655 0.00974 12 1PZ 0.02473 0.05811 -0.00225 0.00868 -0.03159 13 4 C 1S 0.16534 0.32419 -0.03057 0.03935 -0.05781 14 1PX 0.00927 -0.03654 -0.00964 -0.00903 0.04046 15 1PY -0.04518 -0.09019 -0.00114 -0.00634 0.01742 16 1PZ -0.00148 0.00730 0.00085 0.00644 -0.06773 17 5 C 1S 0.15069 0.29321 -0.01779 0.04216 -0.19504 18 1PX 0.00091 -0.03182 -0.00410 -0.00602 0.02047 19 1PY -0.02050 -0.04273 -0.00919 -0.00400 0.03578 20 1PZ -0.04090 -0.07000 0.00633 -0.00582 -0.00456 21 6 C 1S 0.15069 0.29322 0.01770 0.04217 -0.19503 22 1PX 0.00090 -0.03185 0.00412 -0.00602 0.02050 23 1PY 0.02057 0.04281 -0.00919 0.00400 -0.03577 24 1PZ -0.04087 -0.06994 -0.00632 -0.00581 -0.00462 25 7 H 1S 0.03530 0.08910 0.00317 0.01173 -0.01112 26 8 H 1S 0.04229 0.09233 0.00497 0.01507 -0.07509 27 9 H 1S 0.04816 0.08493 -0.01542 0.01355 -0.00783 28 10 H 1S 0.04229 0.09233 -0.00501 0.01506 -0.07509 29 11 H 1S 0.04816 0.08494 0.01539 0.01356 -0.00781 30 12 H 1S 0.03530 0.08910 -0.00320 0.01173 -0.01112 31 13 C 1S 0.27145 0.05559 0.06870 -0.08910 0.48552 32 1PX 0.05132 -0.07095 0.03206 -0.02300 0.04181 33 1PY 0.05104 0.01305 -0.04493 -0.05649 0.11480 34 1PZ 0.06009 0.00261 0.02503 -0.00843 -0.00421 35 14 H 1S 0.07165 0.02957 0.02605 -0.01349 0.15498 36 15 C 1S 0.27144 0.05556 -0.06873 -0.08910 0.48551 37 1PX 0.05137 -0.07095 -0.03201 -0.02304 0.04191 38 1PY -0.05109 -0.01314 -0.04491 0.05648 -0.11476 39 1PZ 0.06001 0.00258 -0.02510 -0.00834 -0.00440 40 16 H 1S 0.07165 0.02956 -0.02607 -0.01349 0.15498 41 17 C 1S 0.36879 -0.16708 0.33457 0.05772 0.08834 42 1PX 0.01918 -0.07553 0.07339 0.03794 -0.16363 43 1PY 0.06741 -0.00047 -0.17565 -0.29564 -0.00359 44 1PZ 0.02534 -0.03864 0.05590 0.02801 -0.13778 45 18 C 1S 0.36878 -0.16720 -0.33452 0.05772 0.08834 46 1PX 0.01924 -0.07555 -0.07323 0.03772 -0.16363 47 1PY -0.06744 0.00041 -0.17562 0.29562 0.00366 48 1PZ 0.02524 -0.03866 -0.05614 0.02845 -0.13777 49 19 O 1S 0.21980 -0.18816 -0.54517 0.50866 -0.06389 50 1PX -0.03580 0.01521 0.06991 -0.05915 -0.02653 51 1PY -0.09419 0.06575 0.15894 -0.09904 0.01840 52 1PZ -0.02344 0.01584 0.05040 -0.04266 -0.02481 53 20 O 1S 0.21982 -0.18798 0.54523 0.50866 -0.06389 54 1PX -0.03587 0.01524 -0.07004 -0.05922 -0.02652 55 1PY 0.09420 -0.06571 0.15898 0.09906 -0.01838 56 1PZ -0.02330 0.01573 -0.05017 -0.04251 -0.02483 57 21 O 1S 0.47901 -0.30374 0.00005 -0.46676 -0.45381 58 1PX -0.11768 0.04453 0.00004 0.08648 -0.01518 59 1PY 0.00002 -0.00003 -0.12245 -0.00002 0.00001 60 1PZ -0.08803 0.04310 -0.00010 0.06791 -0.01743 61 22 H 1S 0.06027 0.07792 -0.01746 0.01361 -0.05882 62 23 H 1S 0.06027 0.07793 0.01744 0.01361 -0.05881 6 7 8 9 10 O O O O O Eigenvalues -- -1.19210 -1.17989 -0.97059 -0.89087 -0.87240 1 1 C 1S 0.01780 -0.48223 0.08658 0.03937 0.39463 2 1PX -0.11596 0.02810 -0.06621 -0.14828 0.01980 3 1PY 0.01742 -0.00309 0.00328 0.00343 -0.10627 4 1PZ -0.16148 -0.01084 0.02893 -0.25968 -0.01914 5 2 C 1S 0.42996 -0.24099 0.07687 0.29950 -0.21014 6 1PX -0.00422 -0.07577 0.00505 0.02674 0.16859 7 1PY 0.10354 0.14570 -0.04584 -0.17489 -0.22084 8 1PZ -0.02661 -0.06253 0.02314 -0.01145 0.13048 9 3 C 1S 0.42995 0.24102 -0.07685 -0.29942 -0.21023 10 1PX -0.00414 0.07564 -0.00502 -0.02664 0.16840 11 1PY -0.10350 0.14566 -0.04582 -0.17501 0.22072 12 1PZ -0.02677 0.06277 -0.02322 0.01111 0.13085 13 4 C 1S 0.01779 0.48223 -0.08661 -0.03949 0.39462 14 1PX -0.11594 -0.02810 0.06620 0.14828 0.01974 15 1PY -0.01725 -0.00314 0.00338 0.00310 0.10631 16 1PZ -0.16151 0.01082 -0.02892 0.25968 -0.01888 17 5 C 1S -0.41024 0.24829 -0.06175 0.37694 -0.17415 18 1PX -0.02467 -0.02735 0.02489 0.01462 -0.04200 19 1PY 0.07829 0.12477 -0.03057 0.17711 0.15530 20 1PZ -0.02645 -0.08537 0.00930 0.01283 -0.17827 21 6 C 1S -0.41023 -0.24831 0.06177 -0.37689 -0.17427 22 1PX -0.02462 0.02724 -0.02487 -0.01474 -0.04187 23 1PY -0.07828 0.12465 -0.03056 0.17716 -0.15498 24 1PZ -0.02658 0.08558 -0.00934 -0.01248 -0.17852 25 7 H 1S 0.15094 -0.08941 0.03312 0.16694 -0.12258 26 8 H 1S -0.14368 -0.09367 0.03373 -0.17914 -0.09437 27 9 H 1S -0.00149 0.18322 -0.02343 -0.01656 0.22239 28 10 H 1S -0.14369 0.09367 -0.03371 0.17918 -0.09431 29 11 H 1S -0.00149 -0.18321 0.02341 0.01649 0.22240 30 12 H 1S 0.15094 0.08942 -0.03312 -0.16689 -0.12263 31 13 C 1S -0.07157 -0.11280 -0.32460 0.06697 -0.00710 32 1PX -0.03113 0.02593 -0.09848 -0.02108 -0.09401 33 1PY -0.01631 0.06147 0.16632 -0.03801 -0.03786 34 1PZ -0.02298 -0.02734 -0.04581 -0.02169 0.00878 35 14 H 1S -0.00650 -0.05960 -0.14580 0.05820 0.02370 36 15 C 1S -0.07157 0.11284 0.32459 -0.06696 -0.00715 37 1PX -0.03115 -0.02597 0.09836 0.02113 -0.09403 38 1PY 0.01632 0.06139 0.16634 -0.03804 0.03774 39 1PZ -0.02295 0.02743 0.04606 0.02162 0.00886 40 16 H 1S -0.00650 0.05961 0.14580 -0.05820 0.02366 41 17 C 1S -0.02174 -0.03767 -0.37293 -0.02611 -0.06682 42 1PX 0.05340 0.05434 0.09661 -0.01914 0.01177 43 1PY -0.00354 -0.02260 -0.11092 -0.02142 -0.02203 44 1PZ 0.02035 0.01941 0.07644 -0.04117 0.03055 45 18 C 1S -0.02174 0.03768 0.37294 0.02612 -0.06675 46 1PX 0.05339 -0.05433 -0.09653 0.01917 0.01179 47 1PY 0.00355 -0.02261 -0.11088 -0.02148 0.02196 48 1PZ 0.02035 -0.01945 -0.07660 0.04113 0.03063 49 19 O 1S 0.03585 -0.08191 -0.30088 -0.03121 0.02736 50 1PX 0.01077 -0.01085 -0.05659 -0.00138 0.00557 51 1PY -0.00597 0.00689 -0.09815 -0.02320 0.01864 52 1PZ -0.00001 -0.00005 -0.04461 0.01635 0.01291 53 20 O 1S 0.03586 0.08192 0.30087 0.03122 0.02741 54 1PX 0.01077 0.01084 0.05666 0.00141 0.00558 55 1PY 0.00598 0.00690 -0.09817 -0.02318 -0.01870 56 1PZ 0.00000 0.00006 0.04446 -0.01639 0.01287 57 21 O 1S 0.12525 -0.00002 0.00000 -0.00001 0.09131 58 1PX 0.01370 0.00000 -0.00010 -0.00003 0.04580 59 1PY 0.00001 0.00532 0.25455 0.06802 0.00005 60 1PZ -0.00312 0.00000 0.00019 0.00005 0.04262 61 22 H 1S -0.15599 0.09141 -0.00850 0.19057 -0.08968 62 23 H 1S -0.15598 -0.09142 0.00851 -0.19054 -0.08972 11 12 13 14 15 O O O O O Eigenvalues -- -0.83153 -0.80711 -0.67877 -0.66388 -0.65435 1 1 C 1S -0.02357 0.07349 -0.00366 -0.02049 -0.03472 2 1PX 0.09025 -0.02282 0.04224 -0.08647 0.12185 3 1PY -0.01198 -0.04219 -0.20725 0.21784 0.15746 4 1PZ 0.01100 0.02521 -0.05273 0.02688 -0.04140 5 2 C 1S -0.10809 0.01953 0.02005 -0.03267 -0.01351 6 1PX 0.00776 -0.02271 -0.10644 0.14345 0.11443 7 1PY 0.06278 -0.02753 -0.11089 0.10040 0.14721 8 1PZ -0.01198 0.03374 -0.17317 0.19422 0.01080 9 3 C 1S 0.10813 0.01951 0.02012 -0.03276 -0.01320 10 1PX -0.00785 -0.02273 -0.10655 0.14357 0.11442 11 1PY 0.06271 0.02744 0.11112 -0.10064 -0.14698 12 1PZ 0.01205 0.03379 -0.17301 0.19410 0.01046 13 4 C 1S 0.02349 0.07350 -0.00373 -0.02038 -0.03503 14 1PX -0.09024 -0.02285 0.04201 -0.08622 0.12184 15 1PY -0.01205 0.04214 0.20733 -0.21790 -0.15750 16 1PZ -0.01102 0.02529 -0.05238 0.02654 -0.04166 17 5 C 1S -0.01890 -0.04424 0.02763 0.00308 -0.02266 18 1PX -0.01356 0.00127 0.07055 -0.17232 0.17378 19 1PY -0.00963 0.05151 0.07125 -0.11487 -0.06829 20 1PZ 0.00187 -0.04119 0.14444 -0.07559 -0.12744 21 6 C 1S 0.01893 -0.04425 0.02758 0.00316 -0.02292 22 1PX 0.01358 0.00132 0.07061 -0.17241 0.17373 23 1PY -0.00958 -0.05144 -0.07142 0.11484 0.06871 24 1PZ -0.00185 -0.04128 0.14428 -0.07532 -0.12751 25 7 H 1S -0.06108 0.01056 0.15767 -0.18381 -0.10368 26 8 H 1S 0.00380 -0.02493 0.06513 0.01310 -0.16302 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0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.23880 42 1PX 0.00000 0.81526 43 1PY 0.00000 0.00000 0.83799 44 1PZ 0.00000 0.00000 0.00000 0.78642 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.23880 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.81521 47 1PY 0.00000 0.83795 48 1PZ 0.00000 0.00000 0.78650 49 19 O 1S 0.00000 0.00000 0.00000 1.91071 50 1PX 0.00000 0.00000 0.00000 0.00000 1.58773 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.25825 52 1PZ 0.00000 1.50953 53 20 O 1S 0.00000 0.00000 1.91071 54 1PX 0.00000 0.00000 0.00000 1.58734 55 1PY 0.00000 0.00000 0.00000 0.00000 1.25808 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.51010 57 21 O 1S 0.00000 1.88343 58 1PX 0.00000 0.00000 1.53981 59 1PY 0.00000 0.00000 0.00000 1.19083 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.65002 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.89132 62 23 H 1S 0.00000 0.89131 Gross orbital populations: 1 1 1 C 1S 1.24858 2 1PX 0.89255 3 1PY 0.99647 4 1PZ 0.92763 5 2 C 1S 1.22298 6 1PX 0.96558 7 1PY 0.94654 8 1PZ 1.01494 9 3 C 1S 1.22298 10 1PX 0.96563 11 1PY 0.94653 12 1PZ 1.01490 13 4 C 1S 1.24858 14 1PX 0.89252 15 1PY 0.99657 16 1PZ 0.92755 17 5 C 1S 1.21422 18 1PX 1.04046 19 1PY 0.94875 20 1PZ 0.95057 21 6 C 1S 1.21423 22 1PX 1.04047 23 1PY 0.94882 24 1PZ 0.95048 25 7 H 1S 0.85914 26 8 H 1S 0.89707 27 9 H 1S 0.86240 28 10 H 1S 0.89707 29 11 H 1S 0.86239 30 12 H 1S 0.85914 31 13 C 1S 1.25115 32 1PX 0.97903 33 1PY 0.95328 34 1PZ 1.02777 35 14 H 1S 0.83286 36 15 C 1S 1.25115 37 1PX 0.97909 38 1PY 0.95327 39 1PZ 1.02772 40 16 H 1S 0.83286 41 17 C 1S 1.23880 42 1PX 0.81526 43 1PY 0.83799 44 1PZ 0.78642 45 18 C 1S 1.23880 46 1PX 0.81521 47 1PY 0.83795 48 1PZ 0.78650 49 19 O 1S 1.91071 50 1PX 1.58773 51 1PY 1.25825 52 1PZ 1.50953 53 20 O 1S 1.91071 54 1PX 1.58734 55 1PY 1.25808 56 1PZ 1.51010 57 21 O 1S 1.88343 58 1PX 1.53981 59 1PY 1.19083 60 1PZ 1.65002 61 22 H 1S 0.89132 62 23 H 1S 0.89131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.065233 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150039 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150044 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.065215 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153998 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153997 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859140 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897067 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862397 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897069 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862394 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859140 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.211220 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832856 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.211232 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.832861 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678471 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678466 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.266218 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.266227 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264094 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.891315 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.891308 Mulliken charges: 1 1 C -0.065233 2 C -0.150039 3 C -0.150044 4 C -0.065215 5 C -0.153998 6 C -0.153997 7 H 0.140860 8 H 0.102933 9 H 0.137603 10 H 0.102931 11 H 0.137606 12 H 0.140860 13 C -0.211220 14 H 0.167144 15 C -0.211232 16 H 0.167139 17 C 0.321529 18 C 0.321534 19 O -0.266218 20 O -0.266227 21 O -0.264094 22 H 0.108685 23 H 0.108692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072373 2 C -0.009178 3 C -0.009185 4 C 0.072388 5 C 0.057618 6 C 0.057629 13 C -0.044076 15 C -0.044093 17 C 0.321529 18 C 0.321534 19 O -0.266218 20 O -0.266227 21 O -0.264094 APT charges: 1 1 C -0.065233 2 C -0.150039 3 C -0.150044 4 C -0.065215 5 C -0.153998 6 C -0.153997 7 H 0.140860 8 H 0.102933 9 H 0.137603 10 H 0.102931 11 H 0.137606 12 H 0.140860 13 C -0.211220 14 H 0.167144 15 C -0.211232 16 H 0.167139 17 C 0.321529 18 C 0.321534 19 O -0.266218 20 O -0.266227 21 O -0.264094 22 H 0.108685 23 H 0.108692 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072373 2 C -0.009178 3 C -0.009185 4 C 0.072388 5 C 0.057618 6 C 0.057629 13 C -0.044076 15 C -0.044093 17 C 0.321529 18 C 0.321534 19 O -0.266218 20 O -0.266227 21 O -0.264094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4329 Y= -0.0009 Z= -1.7376 Tot= 5.7040 N-N= 4.707772818838D+02 E-N=-8.437414475022D+02 KE=-4.714994857298D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.554324 -1.377449 2 O -1.457026 -1.326056 3 O -1.443024 -1.217951 4 O -1.367158 -1.145049 5 O -1.227632 -1.112709 6 O -1.192104 -1.112210 7 O -1.179891 -1.100589 8 O -0.970590 -0.881774 9 O -0.890874 -0.841095 10 O -0.872404 -0.817964 11 O -0.831531 -0.754620 12 O -0.807105 -0.748671 13 O -0.678775 -0.641257 14 O -0.663877 -0.628343 15 O -0.654349 -0.614961 16 O -0.648538 -0.645989 17 O -0.630925 -0.593424 18 O -0.589283 -0.526016 19 O -0.583308 -0.552131 20 O -0.569069 -0.508882 21 O -0.554872 -0.523957 22 O -0.546473 -0.514078 23 O -0.540529 -0.508924 24 O -0.528994 -0.514132 25 O -0.524974 -0.512149 26 O -0.481468 -0.474009 27 O -0.470950 -0.492491 28 O -0.455002 -0.454297 29 O -0.454441 -0.426418 30 O -0.446655 -0.442294 31 O -0.430969 -0.396109 32 O -0.424286 -0.394810 33 O -0.365159 -0.382118 34 O -0.346375 -0.392045 35 V -0.037726 -0.296031 36 V -0.019068 -0.296303 37 V 0.032465 -0.254584 38 V 0.053993 -0.228132 39 V 0.064152 -0.249513 40 V 0.068325 -0.244253 41 V 0.095207 -0.252158 42 V 0.108051 -0.202404 43 V 0.114976 -0.247974 44 V 0.118112 -0.253513 45 V 0.122359 -0.291605 46 V 0.126190 -0.302136 47 V 0.130575 -0.281460 48 V 0.137380 -0.201260 49 V 0.143324 -0.212761 50 V 0.145567 -0.256556 51 V 0.147562 -0.269245 52 V 0.154161 -0.259807 53 V 0.155064 -0.263392 54 V 0.156111 -0.255541 55 V 0.158585 -0.262234 56 V 0.162651 -0.211555 57 V 0.173396 -0.221213 58 V 0.180404 -0.169302 59 V 0.189395 -0.185950 60 V 0.196355 -0.111522 61 V 0.227523 -0.079881 62 V 0.231093 -0.088399 Total kinetic energy from orbitals=-4.714994857298D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.629 -0.012 115.180 4.680 0.052 51.924 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010369953 0.002195443 -0.004882640 2 6 -0.001887885 0.002738143 -0.001674621 3 6 -0.001889199 -0.002734298 -0.001669797 4 6 0.010369724 -0.002181885 -0.004885080 5 6 -0.000218151 0.000067273 0.000152925 6 6 -0.000218286 -0.000068954 0.000148890 7 1 -0.000450733 -0.000105829 0.000557478 8 1 -0.000136410 -0.000061022 -0.000202188 9 1 0.000019689 -0.000093607 -0.000075471 10 1 -0.000147633 0.000054505 -0.000208178 11 1 0.000009995 0.000091949 -0.000074344 12 1 -0.000452683 0.000104799 0.000558759 13 6 -0.008090184 -0.004828509 0.006965995 14 1 0.000843996 0.000568911 -0.000240514 15 6 -0.008097761 0.004815149 0.006959119 16 1 0.000842861 -0.000567023 -0.000240924 17 6 -0.000340003 -0.000054845 -0.000198323 18 6 -0.000344741 0.000049726 -0.000185230 19 8 0.000203158 -0.000235750 -0.000069107 20 8 0.000203377 0.000234339 -0.000067516 21 8 -0.000478356 0.000003411 -0.001037561 22 1 -0.000048057 -0.000033532 0.000177605 23 1 -0.000062670 0.000041606 0.000190725 ------------------------------------------------------------------- Cartesian Forces: Max 0.010369953 RMS 0.002899217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007902 at pt 44 Maximum DWI gradient std dev = 0.025747471 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26536 NET REACTION COORDINATE UP TO THIS POINT = 0.26536 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401802 -1.348543 0.119370 2 6 0 -2.374641 -0.689311 -0.669982 3 6 0 -2.375207 0.688372 -0.668851 4 6 0 -1.402956 1.347140 0.121609 5 6 0 -1.036995 0.759545 1.443982 6 6 0 -1.036421 -0.762822 1.442736 7 1 0 -2.993988 -1.260595 -1.375939 8 1 0 -1.772058 -1.135847 2.207870 9 1 0 -1.275757 2.439048 0.031879 10 1 0 -1.772816 1.130772 2.209813 11 1 0 -1.273634 -2.440190 0.027836 12 1 0 -2.995011 1.260295 -1.373891 13 6 0 0.205192 -0.717916 -1.067665 14 1 0 -0.094142 -1.332331 -1.922814 15 6 0 0.204592 0.719815 -1.066531 16 1 0 -0.095325 1.335332 -1.920680 17 6 0 1.359937 -1.139009 -0.227511 18 6 0 1.359039 1.140558 -0.225796 19 8 0 1.820477 2.219058 0.113796 20 8 0 1.822181 -2.217659 0.110506 21 8 0 2.010190 0.000643 0.286339 22 1 0 -0.028648 1.142984 1.761341 23 1 0 -0.027821 -1.146027 1.759574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415655 0.000000 3 C 2.391199 1.377683 0.000000 4 C 2.695684 2.391218 1.415654 0.000000 5 C 2.516291 2.890905 2.501988 1.492604 0.000000 6 C 1.492605 2.501963 2.890868 2.516280 1.522368 7 H 2.186033 1.099241 2.163639 3.402104 3.982806 8 H 2.131703 2.973976 3.459348 3.264038 2.171717 9 H 3.790697 3.389216 2.182815 1.102948 2.207209 10 H 3.264139 3.459497 2.974105 2.131714 1.125050 11 H 1.102950 2.182829 3.389208 3.790697 3.507103 12 H 3.402084 2.163633 1.099242 2.186024 3.467706 13 C 2.095036 2.610461 2.965663 2.874886 3.167695 14 H 2.425027 2.680250 3.295288 3.615554 4.074339 15 C 2.874886 2.965692 2.610460 2.095096 2.801034 16 H 3.615505 3.295256 2.680205 2.425074 3.541077 17 C 2.791314 3.787490 4.181555 3.733149 3.484778 18 C 3.733230 4.181637 3.787528 2.791413 2.945218 19 O 4.807379 5.164488 4.534237 3.339285 3.473430 20 O 3.339088 4.534129 5.164347 4.807226 4.337832 21 O 3.672856 4.540631 4.540602 3.672840 3.346850 22 H 3.284711 3.843478 3.408643 2.149214 1.124502 23 H 2.149210 3.408650 3.843499 3.284784 2.179274 6 7 8 9 10 6 C 0.000000 7 H 3.467676 0.000000 8 H 1.125050 3.788451 0.000000 9 H 3.507103 4.315278 4.214395 0.000000 10 H 2.171724 4.479678 2.266620 2.588831 0.000000 11 H 2.207209 2.514288 2.588877 4.879240 4.214495 12 H 3.982771 2.520891 4.479522 2.514256 3.788597 13 C 2.801024 3.259492 3.848807 3.656313 4.251120 14 H 3.541068 2.951834 4.462797 4.409120 5.095432 15 C 3.167767 3.774741 4.251156 2.520655 3.848825 16 H 4.074369 3.929101 5.095399 2.534580 4.462823 17 C 2.945127 4.504479 3.967427 4.451590 4.572372 18 C 3.484980 5.102667 4.572583 2.948665 3.967468 19 O 4.338152 6.124245 5.342924 3.105120 4.299931 20 O 3.473182 5.130397 4.299745 5.593596 5.342573 21 O 3.346934 5.421779 4.391957 4.099758 4.391819 22 H 2.179269 4.940947 2.903780 2.495215 1.800944 23 H 1.124502 4.317720 1.800954 4.170735 2.903710 11 12 13 14 15 11 H 0.000000 12 H 4.315271 0.000000 13 C 2.520571 3.774704 0.000000 14 H 2.534480 3.929131 1.094709 0.000000 15 C 3.656285 3.259455 1.437731 2.243606 0.000000 16 H 4.409047 2.951744 2.243607 2.667665 1.094707 17 C 2.948554 5.102589 1.488830 2.241824 2.343929 18 C 4.451635 4.504466 2.343935 3.332685 1.488828 19 O 5.593702 5.130435 3.553986 4.519504 2.500398 20 O 3.104904 6.124127 2.500394 2.930954 3.553978 21 O 4.099755 5.421727 2.368053 3.329474 2.368047 22 H 4.170631 4.317725 3.394246 4.438973 2.868855 23 H 2.495160 4.940971 2.868946 3.687694 3.394444 16 17 18 19 20 16 H 0.000000 17 C 3.332713 0.000000 18 C 2.241817 2.279567 0.000000 19 O 2.930932 3.406641 1.221233 0.000000 20 O 4.519545 1.221233 3.406643 4.436719 0.000000 21 O 3.329493 1.409140 1.409143 2.233188 2.233188 22 H 3.687644 3.330344 2.423715 2.700296 4.176691 23 H 4.439140 2.423721 3.330697 4.177151 2.700061 21 22 23 21 O 0.000000 22 H 2.763590 0.000000 23 H 2.763831 2.289012 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2248068 0.8852429 0.6773578 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9831629298 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= 0.000021 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. 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) = -0.541915676382E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 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= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.44D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.57D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.74D-05 Max=4.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.05D-06 Max=1.10D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.20D-07 Max=3.64D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=6.56D-08 Max=9.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.98D-09 Max=2.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.55353 -1.45699 -1.44216 -1.36587 -1.22341 Alpha occ. eigenvalues -- -1.19357 -1.17835 -0.97005 -0.88893 -0.87485 Alpha occ. eigenvalues -- -0.83144 -0.80446 -0.67816 -0.66347 -0.65445 Alpha occ. eigenvalues -- -0.65016 -0.63026 -0.58855 -0.58324 -0.56735 Alpha occ. eigenvalues -- -0.55495 -0.54514 -0.53900 -0.52781 -0.52598 Alpha occ. eigenvalues -- -0.48242 -0.47204 -0.45419 -0.45398 -0.44746 Alpha occ. eigenvalues -- -0.43001 -0.42370 -0.36522 -0.35149 Alpha virt. eigenvalues -- -0.03409 -0.01606 0.03117 0.05496 0.06531 Alpha virt. eigenvalues -- 0.06896 0.09642 0.10941 0.11476 0.11767 Alpha virt. eigenvalues -- 0.12151 0.12533 0.12921 0.13539 0.14386 Alpha virt. eigenvalues -- 0.14413 0.14781 0.15337 0.15513 0.15514 Alpha virt. eigenvalues -- 0.15842 0.16197 0.17167 0.17950 0.18861 Alpha virt. eigenvalues -- 0.19680 0.22819 0.23179 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55353 -1.45699 -1.44216 -1.36587 -1.22341 1 1 C 1S 0.17032 0.32057 0.03153 0.03790 -0.05484 2 1PX 0.00950 -0.03731 0.01015 -0.00905 0.04223 3 1PY 0.04637 0.08882 -0.00125 0.00570 -0.01641 4 1PZ -0.00104 0.00848 -0.00089 0.00647 -0.07362 5 2 C 1S 0.14639 0.34204 0.00931 0.04206 -0.04662 6 1PX 0.04045 0.06689 0.00486 0.00404 0.01286 7 1PY 0.02343 0.05865 -0.00590 0.00665 -0.00923 8 1PZ 0.02503 0.05643 0.00223 0.00821 -0.03194 9 3 C 1S 0.14639 0.34204 -0.00940 0.04206 -0.04663 10 1PX 0.04046 0.06694 -0.00488 0.00404 0.01284 11 1PY -0.02343 -0.05868 -0.00589 -0.00667 0.00928 12 1PZ 0.02499 0.05633 -0.00225 0.00820 -0.03193 13 4 C 1S 0.17032 0.32056 -0.03161 0.03789 -0.05488 14 1PX 0.00954 -0.03724 -0.01014 -0.00905 0.04221 15 1PY -0.04636 -0.08886 -0.00124 -0.00572 0.01657 16 1PZ -0.00111 0.00833 0.00089 0.00646 -0.07359 17 5 C 1S 0.15446 0.29038 -0.01809 0.04079 -0.20688 18 1PX 0.00103 -0.03084 -0.00416 -0.00579 0.02054 19 1PY -0.02109 -0.04253 -0.00935 -0.00381 0.03838 20 1PZ -0.04211 -0.06969 0.00650 -0.00564 -0.00578 21 6 C 1S 0.15446 0.29039 0.01802 0.04079 -0.20686 22 1PX 0.00101 -0.03087 0.00418 -0.00579 0.02056 23 1PY 0.02116 0.04262 -0.00935 0.00381 -0.03836 24 1PZ -0.04208 -0.06963 -0.00649 -0.00563 -0.00584 25 7 H 1S 0.03618 0.08859 0.00320 0.01155 -0.00980 26 8 H 1S 0.04333 0.09130 0.00506 0.01459 -0.07960 27 9 H 1S 0.04936 0.08411 -0.01575 0.01333 -0.00738 28 10 H 1S 0.04333 0.09129 -0.00509 0.01459 -0.07960 29 11 H 1S 0.04936 0.08411 0.01573 0.01333 -0.00736 30 12 H 1S 0.03618 0.08859 -0.00323 0.01155 -0.00981 31 13 C 1S 0.26985 0.05711 0.06958 -0.08390 0.48332 32 1PX 0.04996 -0.07293 0.03251 -0.02279 0.04392 33 1PY 0.04972 0.01307 -0.04476 -0.05496 0.11211 34 1PZ 0.05958 0.00343 0.02497 -0.00791 -0.00523 35 14 H 1S 0.07168 0.02896 0.02619 -0.01254 0.15614 36 15 C 1S 0.26985 0.05709 -0.06960 -0.08390 0.48331 37 1PX 0.05000 -0.07293 -0.03246 -0.02284 0.04402 38 1PY -0.04977 -0.01315 -0.04475 0.05495 -0.11207 39 1PZ 0.05950 0.00340 -0.02503 -0.00782 -0.00542 40 16 H 1S 0.07168 0.02896 -0.02620 -0.01254 0.15614 41 17 C 1S 0.36679 -0.17122 0.33475 0.05721 0.09140 42 1PX 0.01849 -0.07694 0.07318 0.03643 -0.16402 43 1PY 0.06650 -0.00121 -0.17545 -0.29573 -0.00064 44 1PZ 0.02600 -0.03954 0.05601 0.02651 -0.13668 45 18 C 1S 0.36677 -0.17130 -0.33471 0.05722 0.09140 46 1PX 0.01855 -0.07695 -0.07303 0.03620 -0.16402 47 1PY -0.06653 0.00117 -0.17542 0.29572 0.00072 48 1PZ 0.02590 -0.03955 -0.05626 0.02695 -0.13667 49 19 O 1S 0.21893 -0.19143 -0.54491 0.50748 -0.06734 50 1PX -0.03589 0.01561 0.07009 -0.05928 -0.02658 51 1PY -0.09372 0.06705 0.15881 -0.09840 0.01822 52 1PZ -0.02323 0.01609 0.05038 -0.04278 -0.02462 53 20 O 1S 0.21894 -0.19130 0.54496 0.50747 -0.06735 54 1PX -0.03597 0.01564 -0.07021 -0.05936 -0.02656 55 1PY 0.09373 -0.06703 0.15885 0.09841 -0.01821 56 1PZ -0.02310 0.01598 -0.05015 -0.04264 -0.02465 57 21 O 1S 0.47629 -0.31175 0.00003 -0.47301 -0.44263 58 1PX -0.11707 0.04592 0.00004 0.08688 -0.01745 59 1PY 0.00002 -0.00003 -0.12266 -0.00002 0.00001 60 1PZ -0.08696 0.04413 -0.00009 0.06796 -0.01885 61 22 H 1S 0.06132 0.07710 -0.01753 0.01318 -0.06287 62 23 H 1S 0.06132 0.07710 0.01752 0.01319 -0.06287 6 7 8 9 10 O O O O O Eigenvalues -- -1.19357 -1.17835 -0.97005 -0.88893 -0.87485 1 1 C 1S 0.01434 -0.48125 0.08906 0.04328 0.39568 2 1PX -0.11622 0.02700 -0.06923 -0.14553 0.01805 3 1PY 0.01737 -0.00122 0.00257 0.00235 -0.10382 4 1PZ -0.15804 -0.01347 0.03318 -0.25824 -0.02102 5 2 C 1S 0.43353 -0.23569 0.07824 0.29876 -0.20694 6 1PX -0.00580 -0.07514 0.00563 0.02693 0.16974 7 1PY 0.10772 0.14387 -0.04708 -0.17619 -0.21794 8 1PZ -0.02703 -0.06062 0.02326 -0.01149 0.12719 9 3 C 1S 0.43352 0.23573 -0.07823 -0.29874 -0.20694 10 1PX -0.00571 0.07502 -0.00560 -0.02679 0.16956 11 1PY -0.10769 0.14383 -0.04705 -0.17624 0.21787 12 1PZ -0.02721 0.06085 -0.02334 0.01119 0.12755 13 4 C 1S 0.01431 0.48126 -0.08908 -0.04329 0.39567 14 1PX -0.11620 -0.02700 0.06922 0.14554 0.01796 15 1PY -0.01720 -0.00127 0.00268 0.00205 0.10387 16 1PZ -0.15808 0.01345 -0.03317 0.25824 -0.02084 17 5 C 1S -0.40442 0.24957 -0.06832 0.37524 -0.17593 18 1PX -0.02521 -0.02601 0.02527 0.01553 -0.04017 19 1PY 0.07690 0.12530 -0.03371 0.17602 0.15368 20 1PZ -0.02500 -0.08587 0.01004 0.01396 -0.17889 21 6 C 1S -0.40440 -0.24961 0.06834 -0.37524 -0.17594 22 1PX -0.02515 0.02591 -0.02525 -0.01566 -0.04004 23 1PY -0.07689 0.12517 -0.03371 0.17603 -0.15341 24 1PZ -0.02514 0.08608 -0.01009 -0.01366 -0.17915 25 7 H 1S 0.15137 -0.08831 0.03414 0.16782 -0.11977 26 8 H 1S -0.14104 -0.09400 0.03674 -0.17877 -0.09579 27 9 H 1S -0.00258 0.18384 -0.02533 -0.01929 0.22112 28 10 H 1S -0.14105 0.09398 -0.03673 0.17878 -0.09578 29 11 H 1S -0.00257 -0.18384 0.02532 0.01929 0.22112 30 12 H 1S 0.15137 0.08832 -0.03413 -0.16781 -0.11977 31 13 C 1S -0.08050 -0.11969 -0.32491 0.06997 -0.00820 32 1PX -0.03250 0.02734 -0.10088 -0.02326 -0.10081 33 1PY -0.01771 0.06406 0.16310 -0.03914 -0.03928 34 1PZ -0.02347 -0.02929 -0.04357 -0.02320 0.01079 35 14 H 1S -0.00992 -0.06078 -0.14535 0.05995 0.02173 36 15 C 1S -0.08051 0.11972 0.32491 -0.06997 -0.00822 37 1PX -0.03251 -0.02739 0.10075 0.02329 -0.10083 38 1PY 0.01772 0.06398 0.16312 -0.03916 0.03917 39 1PZ -0.02344 0.02939 0.04382 0.02314 0.01086 40 16 H 1S -0.00993 0.06079 0.14535 -0.05995 0.02171 41 17 C 1S -0.02363 -0.03954 -0.37152 -0.03126 -0.07216 42 1PX 0.05705 0.05675 0.09730 -0.02180 0.01404 43 1PY -0.00376 -0.02338 -0.11018 -0.02414 -0.02314 44 1PZ 0.02283 0.02019 0.07560 -0.04288 0.03338 45 18 C 1S -0.02363 0.03955 0.37152 0.03126 -0.07211 46 1PX 0.05704 -0.05674 -0.09723 0.02182 0.01405 47 1PY 0.00377 -0.02339 -0.11014 -0.02419 0.02307 48 1PZ 0.02284 -0.02023 -0.07576 0.04284 0.03344 49 19 O 1S 0.03800 -0.08508 -0.29989 -0.03530 0.02997 50 1PX 0.01132 -0.01133 -0.05672 -0.00109 0.00667 51 1PY -0.00645 0.00706 -0.09754 -0.02634 0.01962 52 1PZ 0.00040 -0.00013 -0.04423 0.01645 0.01409 53 20 O 1S 0.03801 0.08509 0.29989 0.03530 0.03001 54 1PX 0.01132 0.01133 0.05679 0.00112 0.00668 55 1PY 0.00646 0.00707 -0.09756 -0.02632 -0.01966 56 1PZ 0.00041 0.00014 0.04409 -0.01649 0.01406 57 21 O 1S 0.13310 -0.00002 0.00000 0.00000 0.09707 58 1PX 0.01420 0.00000 -0.00010 -0.00003 0.04838 59 1PY 0.00001 0.00560 0.25331 0.07658 0.00003 60 1PZ -0.00279 0.00000 0.00019 0.00006 0.04516 61 22 H 1S -0.15408 0.09231 -0.01132 0.19043 -0.09024 62 23 H 1S -0.15407 -0.09233 0.01133 -0.19043 -0.09024 11 12 13 14 15 O O O O O Eigenvalues -- -0.83144 -0.80446 -0.67816 -0.66347 -0.65445 1 1 C 1S -0.02390 0.07726 -0.00124 -0.01977 -0.03524 2 1PX 0.09580 -0.02417 0.03729 -0.09018 0.12711 3 1PY -0.01159 -0.04614 -0.21819 0.21111 0.15118 4 1PZ 0.01185 0.02865 -0.05159 0.02329 -0.04431 5 2 C 1S -0.11548 0.01958 0.02126 -0.03215 -0.01272 6 1PX 0.00740 -0.02364 -0.11578 0.14596 0.10804 7 1PY 0.06770 -0.02917 -0.11937 0.09497 0.14515 8 1PZ -0.01139 0.03458 -0.17433 0.19072 0.00102 9 3 C 1S 0.11551 0.01957 0.02129 -0.03219 -0.01234 10 1PX -0.00748 -0.02367 -0.11589 0.14605 0.10800 11 1PY 0.06764 0.02909 0.11958 -0.09518 -0.14488 12 1PZ 0.01148 0.03463 -0.17414 0.19058 0.00065 13 4 C 1S 0.02386 0.07726 -0.00127 -0.01973 -0.03561 14 1PX -0.09578 -0.02421 0.03708 -0.08998 0.12706 15 1PY -0.01167 0.04607 0.21829 -0.21120 -0.15123 16 1PZ -0.01187 0.02872 -0.05123 0.02295 -0.04456 17 5 C 1S -0.02122 -0.04545 0.02877 0.00430 -0.02104 18 1PX -0.01454 0.00061 0.06301 -0.17298 0.17908 19 1PY -0.01067 0.05468 0.07649 -0.11394 -0.06754 20 1PZ 0.00150 -0.04367 0.15266 -0.07032 -0.11889 21 6 C 1S 0.02124 -0.04546 0.02874 0.00432 -0.02133 22 1PX 0.01456 0.00066 0.06308 -0.17306 0.17901 23 1PY -0.01063 -0.05461 -0.07669 0.11392 0.06797 24 1PZ -0.00150 -0.04376 0.15251 -0.07011 -0.11901 25 7 H 1S -0.06621 0.01164 0.16466 -0.18085 -0.09727 26 8 H 1S 0.00471 -0.02551 0.07353 0.01703 -0.16057 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0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.23980 42 1PX 0.00000 0.81578 43 1PY 0.00000 0.00000 0.83784 44 1PZ 0.00000 0.00000 0.00000 0.78669 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.23980 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.81573 47 1PY 0.00000 0.83781 48 1PZ 0.00000 0.00000 0.78677 49 19 O 1S 0.00000 0.00000 0.00000 1.91077 50 1PX 0.00000 0.00000 0.00000 0.00000 1.58962 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.25861 52 1PZ 0.00000 1.50916 53 20 O 1S 0.00000 0.00000 1.91077 54 1PX 0.00000 0.00000 0.00000 1.58923 55 1PY 0.00000 0.00000 0.00000 0.00000 1.25844 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.50972 57 21 O 1S 0.00000 1.88327 58 1PX 0.00000 0.00000 1.54066 59 1PY 0.00000 0.00000 0.00000 1.19102 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.64831 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.89072 62 23 H 1S 0.00000 0.89071 Gross orbital populations: 1 1 1 C 1S 1.24925 2 1PX 0.88451 3 1PY 0.99523 4 1PZ 0.92340 5 2 C 1S 1.22380 6 1PX 0.96743 7 1PY 0.94762 8 1PZ 1.01250 9 3 C 1S 1.22380 10 1PX 0.96749 11 1PY 0.94761 12 1PZ 1.01246 13 4 C 1S 1.24925 14 1PX 0.88448 15 1PY 0.99534 16 1PZ 0.92331 17 5 C 1S 1.21482 18 1PX 1.04171 19 1PY 0.94929 20 1PZ 0.95060 21 6 C 1S 1.21482 22 1PX 1.04174 23 1PY 0.94937 24 1PZ 0.95051 25 7 H 1S 0.85862 26 8 H 1S 0.89707 27 9 H 1S 0.86347 28 10 H 1S 0.89706 29 11 H 1S 0.86347 30 12 H 1S 0.85862 31 13 C 1S 1.25399 32 1PX 0.97693 33 1PY 0.95230 34 1PZ 1.03068 35 14 H 1S 0.83614 36 15 C 1S 1.25400 37 1PX 0.97699 38 1PY 0.95229 39 1PZ 1.03064 40 16 H 1S 0.83614 41 17 C 1S 1.23980 42 1PX 0.81578 43 1PY 0.83784 44 1PZ 0.78669 45 18 C 1S 1.23980 46 1PX 0.81573 47 1PY 0.83781 48 1PZ 0.78677 49 19 O 1S 1.91077 50 1PX 1.58962 51 1PY 1.25861 52 1PZ 1.50916 53 20 O 1S 1.91077 54 1PX 1.58923 55 1PY 1.25844 56 1PZ 1.50972 57 21 O 1S 1.88327 58 1PX 1.54066 59 1PY 1.19102 60 1PZ 1.64831 61 22 H 1S 0.89072 62 23 H 1S 0.89071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.052396 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151352 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151358 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.052384 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156430 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156432 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858621 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897066 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863467 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897064 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863466 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858622 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.213894 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836144 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.213913 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836145 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.680113 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.680112 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.268166 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.268170 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263256 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.890716 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.890714 Mulliken charges: 1 1 C -0.052396 2 C -0.151352 3 C -0.151358 4 C -0.052384 5 C -0.156430 6 C -0.156432 7 H 0.141379 8 H 0.102934 9 H 0.136533 10 H 0.102936 11 H 0.136534 12 H 0.141378 13 C -0.213894 14 H 0.163856 15 C -0.213913 16 H 0.163855 17 C 0.319887 18 C 0.319888 19 O -0.268166 20 O -0.268170 21 O -0.263256 22 H 0.109284 23 H 0.109286 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084138 2 C -0.009972 3 C -0.009981 4 C 0.084149 5 C 0.055790 6 C 0.055789 13 C -0.050039 15 C -0.050058 17 C 0.319887 18 C 0.319888 19 O -0.268166 20 O -0.268170 21 O -0.263256 APT charges: 1 1 C -0.052396 2 C -0.151352 3 C -0.151358 4 C -0.052384 5 C -0.156430 6 C -0.156432 7 H 0.141379 8 H 0.102934 9 H 0.136533 10 H 0.102936 11 H 0.136534 12 H 0.141378 13 C -0.213894 14 H 0.163856 15 C -0.213913 16 H 0.163855 17 C 0.319887 18 C 0.319888 19 O -0.268166 20 O -0.268170 21 O -0.263256 22 H 0.109284 23 H 0.109286 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084138 2 C -0.009972 3 C -0.009981 4 C 0.084149 5 C 0.055790 6 C 0.055789 13 C -0.050039 15 C -0.050058 17 C 0.319887 18 C 0.319888 19 O -0.268166 20 O -0.268170 21 O -0.263256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5236 Y= -0.0010 Z= -1.7095 Tot= 5.7821 N-N= 4.709831629298D+02 E-N=-8.441796926590D+02 KE=-4.714972536026D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.553533 -1.378339 2 O -1.456993 -1.324545 3 O -1.442157 -1.218067 4 O -1.365872 -1.144351 5 O -1.223406 -1.111955 6 O -1.193567 -1.112058 7 O -1.178353 -1.099566 8 O -0.970052 -0.882004 9 O -0.888934 -0.839849 10 O -0.874853 -0.819168 11 O -0.831435 -0.754963 12 O -0.804458 -0.747979 13 O -0.678158 -0.642435 14 O -0.663470 -0.627607 15 O -0.654447 -0.614712 16 O -0.650163 -0.647380 17 O -0.630258 -0.592707 18 O -0.588555 -0.526955 19 O -0.583241 -0.551208 20 O -0.567354 -0.507983 21 O -0.554951 -0.524552 22 O -0.545139 -0.513249 23 O -0.538998 -0.509517 24 O -0.527812 -0.513730 25 O -0.525983 -0.511965 26 O -0.482423 -0.474472 27 O -0.472044 -0.491945 28 O -0.454191 -0.454360 29 O -0.453980 -0.427541 30 O -0.447457 -0.441561 31 O -0.430007 -0.396145 32 O -0.423698 -0.395241 33 O -0.365219 -0.381468 34 O -0.351485 -0.395283 35 V -0.034090 -0.295005 36 V -0.016060 -0.295309 37 V 0.031174 -0.254805 38 V 0.054965 -0.228592 39 V 0.065306 -0.250241 40 V 0.068961 -0.244318 41 V 0.096417 -0.250208 42 V 0.109413 -0.202036 43 V 0.114762 -0.244872 44 V 0.117674 -0.252161 45 V 0.121512 -0.291162 46 V 0.125329 -0.302902 47 V 0.129212 -0.279742 48 V 0.135395 -0.202340 49 V 0.143864 -0.213377 50 V 0.144128 -0.254402 51 V 0.147813 -0.269648 52 V 0.153368 -0.254477 53 V 0.155133 -0.267439 54 V 0.155142 -0.260365 55 V 0.158422 -0.262237 56 V 0.161966 -0.214448 57 V 0.171666 -0.226228 58 V 0.179505 -0.171861 59 V 0.188608 -0.185206 60 V 0.196802 -0.111082 61 V 0.228194 -0.080058 62 V 0.231792 -0.088481 Total kinetic energy from orbitals=-4.714972536026D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.923 -0.008 111.464 2.083 0.047 51.889 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020300758 0.004701740 -0.010242143 2 6 -0.003288537 0.004534937 -0.002940816 3 6 -0.003289414 -0.004529866 -0.002945049 4 6 0.020305113 -0.004668994 -0.010252158 5 6 -0.000350520 0.000094086 0.000172226 6 6 -0.000349291 -0.000095846 0.000174784 7 1 -0.000974279 -0.000272562 0.001095322 8 1 -0.000315147 -0.000144602 -0.000439488 9 1 0.000040344 -0.000165803 -0.000155676 10 1 -0.000316251 0.000144236 -0.000440086 11 1 0.000037504 0.000166496 -0.000154442 12 1 -0.000975444 0.000270151 0.001096704 13 6 -0.016085853 -0.008525723 0.014303517 14 1 0.001486588 0.000924154 -0.000656750 15 6 -0.016091620 0.008489282 0.014313889 16 1 0.001486816 -0.000921468 -0.000658677 17 6 -0.000738968 -0.000085006 -0.000307035 18 6 -0.000742860 0.000083817 -0.000303677 19 8 0.000497257 -0.000439106 -0.000140245 20 8 0.000498829 0.000438347 -0.000139636 21 8 -0.000924767 0.000001542 -0.002172052 22 1 -0.000105013 -0.000088876 0.000395083 23 1 -0.000105245 0.000089066 0.000396405 ------------------------------------------------------------------- Cartesian Forces: Max 0.020305113 RMS 0.005711599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008245 at pt 13 Maximum DWI gradient std dev = 0.015089452 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 0.53064 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384952 -1.344597 0.110810 2 6 0 -2.377306 -0.685499 -0.672356 3 6 0 -2.377872 0.684563 -0.671229 4 6 0 -1.386103 1.343223 0.113041 5 6 0 -1.037262 0.759607 1.444030 6 6 0 -1.036687 -0.762885 1.442785 7 1 0 -3.004145 -1.263747 -1.365409 8 1 0 -1.775339 -1.137367 2.203377 9 1 0 -1.275202 2.437925 0.030324 10 1 0 -1.776105 1.132292 2.205317 11 1 0 -1.273098 -2.439066 0.026288 12 1 0 -3.005178 1.263423 -1.363349 13 6 0 0.191892 -0.724739 -1.055549 14 1 0 -0.080712 -1.324739 -1.931029 15 6 0 0.191288 0.726607 -1.054406 16 1 0 -0.081891 1.327765 -1.928908 17 6 0 1.359270 -1.139031 -0.227705 18 6 0 1.358370 1.140579 -0.225988 19 8 0 1.820818 2.218807 0.113701 20 8 0 1.822523 -2.217407 0.110411 21 8 0 2.009638 0.000644 0.284950 22 1 0 -0.029624 1.142141 1.765289 23 1 0 -0.028798 -1.145185 1.763529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425667 0.000000 3 C 2.390600 1.370063 0.000000 4 C 2.687821 2.390616 1.425664 0.000000 5 C 2.515162 2.891909 2.505432 1.494600 0.000000 6 C 1.494602 2.505408 2.891875 2.515154 1.522492 7 H 2.192611 1.098917 2.161022 3.405901 3.981900 8 H 2.138734 2.972607 3.456275 3.267160 2.172528 9 H 3.784971 3.385878 2.186855 1.103411 2.207246 10 H 3.267253 3.456416 2.972727 2.138741 1.124430 11 H 1.103412 2.186865 3.385871 3.784971 3.506724 12 H 3.405884 2.161016 1.098918 2.192601 3.465242 13 C 2.056953 2.597913 2.955930 2.851690 3.156263 14 H 2.422920 2.695780 3.301717 3.605591 4.080503 15 C 2.851692 2.955956 2.597917 2.057014 2.784350 16 H 3.605543 3.301679 2.695736 2.422966 3.551373 17 C 2.772653 3.790172 4.181918 3.716821 3.484664 18 C 3.716901 4.181995 3.790210 2.772749 2.945021 19 O 4.793205 5.164990 4.538613 3.324302 3.473853 20 O 3.324108 4.538505 5.164853 4.793054 4.338147 21 O 3.655577 4.542302 4.542276 3.655561 3.347102 22 H 3.279951 3.846296 3.414713 2.147182 1.124666 23 H 2.147185 3.414724 3.846320 3.280025 2.178833 6 7 8 9 10 6 C 0.000000 7 H 3.465214 0.000000 8 H 1.124430 3.776528 0.000000 9 H 3.506725 4.317371 4.213670 0.000000 10 H 2.172531 4.472043 2.269660 2.585765 0.000000 11 H 2.207246 2.512911 2.585804 4.876994 4.213761 12 H 3.981868 2.527171 4.471893 2.512886 3.776664 13 C 2.784338 3.255947 3.828950 3.651566 4.237314 14 H 3.551364 2.978273 4.472156 4.408101 5.101051 15 C 3.156339 3.777436 4.237354 2.501168 3.828970 16 H 4.080536 3.946268 5.101022 2.548536 4.472180 17 C 2.944933 4.511022 3.966855 4.449903 4.572645 18 C 3.484864 5.109853 4.572853 2.946948 3.966894 19 O 4.338465 6.131574 5.344436 3.104883 4.300375 20 O 3.473606 5.136559 4.300187 5.592355 5.344085 21 O 3.347186 5.427743 4.393346 4.098213 4.393210 22 H 2.178832 4.943413 2.904410 2.498125 1.801088 23 H 1.124665 4.319375 1.801093 4.170876 2.904335 11 12 13 14 15 11 H 0.000000 12 H 4.317363 0.000000 13 C 2.501096 3.777405 0.000000 14 H 2.548450 3.946308 1.095799 0.000000 15 C 3.651549 3.255919 1.451347 2.247325 0.000000 16 H 4.408037 2.978188 2.247329 2.652505 1.095797 17 C 2.946857 5.109783 1.489878 2.238157 2.351218 18 C 4.449958 4.511013 2.351224 3.325043 1.489876 19 O 5.592471 5.136601 3.561602 4.511480 2.499300 20 O 3.104686 6.131464 2.499295 2.930296 3.561594 21 O 4.098225 5.427696 2.372198 3.322162 2.372192 22 H 4.170778 4.319376 3.389902 4.444195 2.858697 23 H 2.498082 4.943441 2.858791 3.699283 3.390104 16 17 18 19 20 16 H 0.000000 17 C 3.325075 0.000000 18 C 2.238153 2.279611 0.000000 19 O 2.930274 3.406561 1.221401 0.000000 20 O 4.511526 1.221401 3.406563 4.436216 0.000000 21 O 3.322185 1.408777 1.408780 2.232762 2.232762 22 H 3.699227 3.332385 2.427285 2.703902 4.177994 23 H 4.444367 2.427299 3.332736 4.178451 2.703673 21 22 23 21 O 0.000000 22 H 2.766407 0.000000 23 H 2.766648 2.287327 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2272510 0.8874818 0.6782992 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2107814307 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000009 0.000000 0.000004 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=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) = -0.587076222056E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9988 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 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= 69 RMS=1.28D-02 Max=9.86D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=3.15D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.37D-04 Max=6.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.24D-04 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.55D-05 Max=3.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.14D-06 Max=9.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.43D-07 Max=2.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=4.23D-08 Max=5.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.85D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=1.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.55340 -1.45683 -1.44199 -1.36531 -1.22007 Alpha occ. eigenvalues -- -1.19434 -1.17680 -0.96994 -0.88672 -0.87664 Alpha occ. eigenvalues -- -0.83186 -0.80252 -0.67779 -0.66310 -0.65475 Alpha occ. eigenvalues -- -0.65157 -0.63003 -0.58818 -0.58322 -0.56535 Alpha occ. eigenvalues -- -0.55550 -0.54426 -0.53823 -0.52631 -0.52623 Alpha occ. eigenvalues -- -0.48324 -0.47282 -0.45383 -0.45312 -0.44787 Alpha occ. eigenvalues -- -0.42962 -0.42365 -0.36646 -0.35768 Alpha virt. eigenvalues -- -0.02991 -0.01141 0.02997 0.05547 0.06674 Alpha virt. eigenvalues -- 0.06894 0.09679 0.10996 0.11492 0.11758 Alpha virt. eigenvalues -- 0.12101 0.12505 0.12858 0.13274 0.14313 Alpha virt. eigenvalues -- 0.14459 0.14749 0.15291 0.15477 0.15492 Alpha virt. eigenvalues -- 0.15832 0.16179 0.17054 0.17905 0.18850 Alpha virt. eigenvalues -- 0.19667 0.22825 0.23187 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55340 -1.45683 -1.44199 -1.36531 -1.22007 1 1 C 1S 0.17416 0.31748 0.03252 0.03710 -0.05263 2 1PX 0.00995 -0.03774 0.01066 -0.00909 0.04447 3 1PY 0.04721 0.08761 -0.00136 0.00526 -0.01576 4 1PZ -0.00081 0.00920 -0.00095 0.00646 -0.07870 5 2 C 1S 0.14892 0.34016 0.00931 0.04175 -0.04453 6 1PX 0.04120 0.06658 0.00490 0.00401 0.01352 7 1PY 0.02445 0.05995 -0.00596 0.00683 -0.00917 8 1PZ 0.02504 0.05475 0.00223 0.00786 -0.03232 9 3 C 1S 0.14891 0.34016 -0.00940 0.04175 -0.04455 10 1PX 0.04122 0.06663 -0.00492 0.00402 0.01351 11 1PY -0.02446 -0.05998 -0.00594 -0.00684 0.00923 12 1PZ 0.02500 0.05465 -0.00225 0.00785 -0.03231 13 4 C 1S 0.17415 0.31747 -0.03260 0.03709 -0.05268 14 1PX 0.00999 -0.03767 -0.01064 -0.00909 0.04446 15 1PY -0.04720 -0.08766 -0.00134 -0.00528 0.01592 16 1PZ -0.00089 0.00906 0.00095 0.00645 -0.07867 17 5 C 1S 0.15700 0.28775 -0.01833 0.03996 -0.21764 18 1PX 0.00131 -0.02977 -0.00422 -0.00561 0.02067 19 1PY -0.02153 -0.04238 -0.00947 -0.00371 0.04075 20 1PZ -0.04306 -0.06946 0.00665 -0.00558 -0.00673 21 6 C 1S 0.15700 0.28776 0.01827 0.03997 -0.21762 22 1PX 0.00129 -0.02980 0.00424 -0.00561 0.02069 23 1PY 0.02160 0.04247 -0.00947 0.00371 -0.04073 24 1PZ -0.04302 -0.06939 -0.00665 -0.00558 -0.00680 25 7 H 1S 0.03672 0.08806 0.00322 0.01151 -0.00929 26 8 H 1S 0.04398 0.09031 0.00513 0.01429 -0.08369 27 9 H 1S 0.05027 0.08348 -0.01606 0.01328 -0.00718 28 10 H 1S 0.04398 0.09030 -0.00515 0.01429 -0.08369 29 11 H 1S 0.05028 0.08348 0.01604 0.01328 -0.00716 30 12 H 1S 0.03672 0.08806 -0.00325 0.01151 -0.00930 31 13 C 1S 0.26892 0.06056 0.07039 -0.07894 0.48083 32 1PX 0.04872 -0.07474 0.03290 -0.02268 0.04594 33 1PY 0.04865 0.01353 -0.04459 -0.05354 0.10964 34 1PZ 0.05911 0.00450 0.02487 -0.00736 -0.00637 35 14 H 1S 0.07184 0.02894 0.02633 -0.01161 0.15705 36 15 C 1S 0.26891 0.06054 -0.07041 -0.07894 0.48082 37 1PX 0.04876 -0.07473 -0.03285 -0.02272 0.04604 38 1PY -0.04871 -0.01361 -0.04457 0.05353 -0.10959 39 1PZ 0.05903 0.00447 -0.02494 -0.00728 -0.00655 40 16 H 1S 0.07183 0.02893 -0.02634 -0.01161 0.15704 41 17 C 1S 0.36527 -0.17410 0.33493 0.05668 0.09398 42 1PX 0.01789 -0.07863 0.07303 0.03494 -0.16424 43 1PY 0.06573 -0.00133 -0.17528 -0.29580 0.00187 44 1PZ 0.02659 -0.04053 0.05609 0.02508 -0.13536 45 18 C 1S 0.36525 -0.17418 -0.33489 0.05669 0.09398 46 1PX 0.01795 -0.07865 -0.07288 0.03472 -0.16424 47 1PY -0.06576 0.00128 -0.17525 0.29579 -0.00180 48 1PZ 0.02648 -0.04053 -0.05633 0.02551 -0.13535 49 19 O 1S 0.21833 -0.19483 -0.54464 0.50611 -0.07024 50 1PX -0.03602 0.01593 0.07028 -0.05943 -0.02663 51 1PY -0.09337 0.06825 0.15872 -0.09777 0.01802 52 1PZ -0.02306 0.01631 0.05033 -0.04286 -0.02441 53 20 O 1S 0.21835 -0.19470 0.54469 0.50609 -0.07024 54 1PX -0.03609 0.01596 -0.07040 -0.05950 -0.02662 55 1PY 0.09338 -0.06822 0.15875 0.09778 -0.01800 56 1PZ -0.02292 0.01619 -0.05011 -0.04272 -0.02444 57 21 O 1S 0.47418 -0.31815 0.00003 -0.47896 -0.43206 58 1PX -0.11663 0.04681 0.00004 0.08729 -0.01945 59 1PY 0.00002 -0.00003 -0.12287 -0.00002 0.00001 60 1PZ -0.08603 0.04477 -0.00010 0.06802 -0.02000 61 22 H 1S 0.06203 0.07642 -0.01757 0.01291 -0.06653 62 23 H 1S 0.06203 0.07643 0.01755 0.01292 -0.06652 6 7 8 9 10 O O O O O Eigenvalues -- -1.19434 -1.17680 -0.96994 -0.88672 -0.87664 1 1 C 1S 0.01144 -0.48006 0.09208 -0.04638 0.39606 2 1PX -0.11649 0.02574 -0.07230 0.14211 0.01698 3 1PY 0.01727 0.00056 0.00185 -0.00131 -0.10128 4 1PZ -0.15487 -0.01540 0.03717 0.25667 -0.02278 5 2 C 1S 0.43672 -0.23083 0.08011 -0.29700 -0.20442 6 1PX -0.00714 -0.07466 0.00636 -0.02703 0.17097 7 1PY 0.11131 0.14198 -0.04854 0.17650 -0.21484 8 1PZ -0.02740 -0.05873 0.02343 0.01179 0.12385 9 3 C 1S 0.43671 0.23086 -0.08010 0.29699 -0.20441 10 1PX -0.00705 0.07454 -0.00632 0.02688 0.17079 11 1PY -0.11128 0.14194 -0.04852 0.17655 0.21479 12 1PZ -0.02758 0.05896 -0.02351 -0.01149 0.12421 13 4 C 1S 0.01141 0.48006 -0.09210 0.04637 0.39606 14 1PX -0.11648 -0.02574 0.07229 -0.14212 0.01689 15 1PY -0.01712 0.00052 0.00197 -0.00101 0.10133 16 1PZ -0.15491 0.01538 -0.03716 -0.25667 -0.02262 17 5 C 1S -0.39918 0.25016 -0.07494 -0.37384 -0.17706 18 1PX -0.02582 -0.02456 0.02561 -0.01632 -0.03822 19 1PY 0.07575 0.12546 -0.03687 -0.17505 0.15180 20 1PZ -0.02384 -0.08623 0.01089 -0.01508 -0.17922 21 6 C 1S -0.39916 -0.25020 0.07496 0.37385 -0.17705 22 1PX -0.02576 0.02445 -0.02559 0.01645 -0.03809 23 1PY -0.07574 0.12533 -0.03687 -0.17505 -0.15154 24 1PZ -0.02397 0.08643 -0.01095 0.01480 -0.17947 25 7 H 1S 0.15178 -0.08725 0.03536 -0.16808 -0.11757 26 8 H 1S -0.13864 -0.09406 0.03976 0.17858 -0.09689 27 9 H 1S -0.00343 0.18436 -0.02752 0.02165 0.21957 28 10 H 1S -0.13865 0.09405 -0.03975 -0.17858 -0.09690 29 11 H 1S -0.00342 -0.18436 0.02751 -0.02165 0.21957 30 12 H 1S 0.15178 0.08727 -0.03535 0.16808 -0.11756 31 13 C 1S -0.08735 -0.12727 -0.32466 -0.07425 -0.00878 32 1PX -0.03391 0.02868 -0.10320 0.02545 -0.10816 33 1PY -0.01862 0.06698 0.15975 0.04095 -0.04060 34 1PZ -0.02406 -0.03124 -0.04132 0.02494 0.01254 35 14 H 1S -0.01258 -0.06232 -0.14465 -0.06250 0.02002 36 15 C 1S -0.08735 0.12730 0.32467 0.07425 -0.00879 37 1PX -0.03392 -0.02873 0.10307 -0.02548 -0.10819 38 1PY 0.01863 0.06689 0.15977 0.04097 0.04048 39 1PZ -0.02403 0.03134 0.04156 -0.02487 0.01261 40 16 H 1S -0.01259 0.06233 0.14465 0.06250 0.02001 41 17 C 1S -0.02534 -0.04179 -0.37010 0.03693 -0.07825 42 1PX 0.06008 0.05938 0.09767 0.02540 0.01647 43 1PY -0.00405 -0.02422 -0.10957 0.02739 -0.02437 44 1PZ 0.02466 0.02107 0.07458 0.04539 0.03631 45 18 C 1S -0.02534 0.04180 0.37011 -0.03692 -0.07821 46 1PX 0.06007 -0.05937 -0.09760 -0.02542 0.01647 47 1PY 0.00406 -0.02423 -0.10953 0.02744 0.02431 48 1PZ 0.02467 -0.02111 -0.07474 -0.04535 0.03637 49 19 O 1S 0.03989 -0.08843 -0.29880 0.03987 0.03301 50 1PX 0.01181 -0.01191 -0.05678 0.00057 0.00791 51 1PY -0.00680 0.00718 -0.09705 0.03014 0.02090 52 1PZ 0.00071 -0.00025 -0.04380 -0.01680 0.01545 53 20 O 1S 0.03989 0.08844 0.29880 -0.03988 0.03304 54 1PX 0.01180 0.01190 0.05685 -0.00060 0.00792 55 1PY 0.00681 0.00719 -0.09707 0.03011 -0.02095 56 1PZ 0.00071 0.00026 0.04366 0.01685 0.01541 57 21 O 1S 0.13889 -0.00002 0.00000 0.00000 0.10345 58 1PX 0.01475 0.00000 -0.00010 0.00003 0.05150 59 1PY 0.00001 0.00600 0.25247 -0.08705 0.00002 60 1PZ -0.00250 0.00000 0.00019 -0.00007 0.04814 61 22 H 1S -0.15247 0.09298 -0.01417 -0.19048 -0.09060 62 23 H 1S -0.15246 -0.09300 0.01418 0.19048 -0.09059 11 12 13 14 15 O O O O O Eigenvalues -- -0.83186 -0.80252 -0.67779 -0.66310 -0.65475 1 1 C 1S -0.02479 0.08187 0.00016 -0.01816 -0.03639 2 1PX 0.10185 -0.02545 0.03023 -0.09695 0.12888 3 1PY -0.01112 -0.05025 -0.22105 0.20818 0.15031 4 1PZ 0.01374 0.03192 -0.04991 0.02251 -0.04642 5 2 C 1S -0.12422 0.01931 0.02125 -0.03206 -0.01259 6 1PX 0.00687 -0.02397 -0.11921 0.14993 0.10462 7 1PY 0.07338 -0.03128 -0.12365 0.09102 0.14485 8 1PZ -0.01080 0.03562 -0.16872 0.19206 -0.00315 9 3 C 1S 0.12424 0.01930 0.02128 -0.03209 -0.01213 10 1PX -0.00695 -0.02399 -0.11932 0.15002 0.10453 11 1PY 0.07333 0.03119 0.12384 -0.09123 -0.14452 12 1PZ 0.01090 0.03567 -0.16853 0.19193 -0.00355 13 4 C 1S 0.02475 0.08187 0.00014 -0.01811 -0.03686 14 1PX -0.10183 -0.02549 0.03002 -0.09676 0.12879 15 1PY -0.01119 0.05017 0.22114 -0.20828 -0.15040 16 1PZ -0.01376 0.03200 -0.04954 0.02218 -0.04666 17 5 C 1S -0.02502 -0.04710 0.02983 0.00509 -0.01953 18 1PX -0.01562 -0.00008 0.05129 -0.17822 0.17784 19 1PY -0.01238 0.05806 0.07768 -0.11379 -0.06951 20 1PZ 0.00093 -0.04659 0.15708 -0.06831 -0.11132 21 6 C 1S 0.02503 -0.04710 0.02981 0.00512 -0.01989 22 1PX 0.01564 -0.00003 0.05136 -0.17831 0.17777 23 1PY -0.01235 -0.05798 -0.07789 0.11376 0.06994 24 1PZ -0.00093 -0.04669 0.15694 -0.06810 -0.11150 25 7 H 1S -0.07207 0.01249 0.16478 -0.18110 -0.09525 26 8 H 1S 0.00637 -0.02635 0.08087 0.02116 -0.15640 27 9 H 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0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.24095 42 1PX 0.00000 0.81663 43 1PY 0.00000 0.00000 0.83778 44 1PZ 0.00000 0.00000 0.00000 0.78663 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.24095 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.81658 47 1PY 0.00000 0.83775 48 1PZ 0.00000 0.00000 0.78671 49 19 O 1S 0.00000 0.00000 0.00000 1.91081 50 1PX 0.00000 0.00000 0.00000 0.00000 1.59140 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.25895 52 1PZ 0.00000 1.50776 53 20 O 1S 0.00000 0.00000 1.91081 54 1PX 0.00000 0.00000 0.00000 1.59101 55 1PY 0.00000 0.00000 0.00000 0.00000 1.25878 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.50833 57 21 O 1S 0.00000 1.88310 58 1PX 0.00000 0.00000 1.54148 59 1PY 0.00000 0.00000 0.00000 1.19116 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.64650 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.89079 62 23 H 1S 0.00000 0.89078 Gross orbital populations: 1 1 1 C 1S 1.24933 2 1PX 0.87937 3 1PY 0.99432 4 1PZ 0.92043 5 2 C 1S 1.22470 6 1PX 0.96949 7 1PY 0.94849 8 1PZ 1.01007 9 3 C 1S 1.22470 10 1PX 0.96955 11 1PY 0.94848 12 1PZ 1.01004 13 4 C 1S 1.24933 14 1PX 0.87933 15 1PY 0.99443 16 1PZ 0.92034 17 5 C 1S 1.21545 18 1PX 1.04252 19 1PY 0.94977 20 1PZ 0.95070 21 6 C 1S 1.21545 22 1PX 1.04255 23 1PY 0.94985 24 1PZ 0.95061 25 7 H 1S 0.85833 26 8 H 1S 0.89709 27 9 H 1S 0.86497 28 10 H 1S 0.89709 29 11 H 1S 0.86497 30 12 H 1S 0.85833 31 13 C 1S 1.25670 32 1PX 0.97329 33 1PY 0.95133 34 1PZ 1.03180 35 14 H 1S 0.83900 36 15 C 1S 1.25671 37 1PX 0.97336 38 1PY 0.95133 39 1PZ 1.03175 40 16 H 1S 0.83900 41 17 C 1S 1.24095 42 1PX 0.81663 43 1PY 0.83778 44 1PZ 0.78663 45 18 C 1S 1.24095 46 1PX 0.81658 47 1PY 0.83775 48 1PZ 0.78671 49 19 O 1S 1.91081 50 1PX 1.59140 51 1PY 1.25895 52 1PZ 1.50776 53 20 O 1S 1.91081 54 1PX 1.59101 55 1PY 1.25878 56 1PZ 1.50833 57 21 O 1S 1.88310 58 1PX 1.54148 59 1PY 1.19116 60 1PZ 1.64650 61 22 H 1S 0.89079 62 23 H 1S 0.89078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.043446 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152761 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152767 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.043434 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.158449 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158451 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858329 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897089 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864973 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897087 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.864972 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858331 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.213122 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838997 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.213143 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838997 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.681996 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.681995 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.268930 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.268934 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.262225 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.890787 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.890785 Mulliken charges: 1 1 C -0.043446 2 C -0.152761 3 C -0.152767 4 C -0.043434 5 C -0.158449 6 C -0.158451 7 H 0.141671 8 H 0.102911 9 H 0.135027 10 H 0.102913 11 H 0.135028 12 H 0.141669 13 C -0.213122 14 H 0.161003 15 C -0.213143 16 H 0.161003 17 C 0.318004 18 C 0.318005 19 O -0.268930 20 O -0.268934 21 O -0.262225 22 H 0.109213 23 H 0.109215 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091582 2 C -0.011090 3 C -0.011098 4 C 0.091593 5 C 0.053676 6 C 0.053674 13 C -0.052120 15 C -0.052140 17 C 0.318004 18 C 0.318005 19 O -0.268930 20 O -0.268934 21 O -0.262225 APT charges: 1 1 C -0.043446 2 C -0.152761 3 C -0.152767 4 C -0.043434 5 C -0.158449 6 C -0.158451 7 H 0.141671 8 H 0.102911 9 H 0.135027 10 H 0.102913 11 H 0.135028 12 H 0.141669 13 C -0.213122 14 H 0.161003 15 C -0.213143 16 H 0.161003 17 C 0.318004 18 C 0.318005 19 O -0.268930 20 O -0.268934 21 O -0.262225 22 H 0.109213 23 H 0.109215 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.091582 2 C -0.011090 3 C -0.011098 4 C 0.091593 5 C 0.053676 6 C 0.053674 13 C -0.052120 15 C -0.052140 17 C 0.318004 18 C 0.318005 19 O -0.268930 20 O -0.268934 21 O -0.262225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5363 Y= -0.0010 Z= -1.7148 Tot= 5.7958 N-N= 4.712107814307D+02 E-N=-8.446488514354D+02 KE=-4.715167849678D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.553397 -1.379174 2 O -1.456832 -1.323371 3 O -1.441988 -1.218226 4 O -1.365308 -1.143791 5 O -1.220073 -1.111177 6 O -1.194336 -1.111855 7 O -1.176802 -1.098894 8 O -0.969942 -0.882117 9 O -0.886716 -0.838739 10 O -0.876637 -0.820316 11 O -0.831863 -0.755335 12 O -0.802522 -0.747252 13 O -0.677795 -0.642755 14 O -0.663101 -0.627629 15 O -0.654747 -0.614327 16 O -0.651568 -0.647858 17 O -0.630031 -0.592881 18 O -0.588178 -0.527587 19 O -0.583220 -0.551419 20 O -0.565345 -0.506636 21 O -0.555503 -0.525125 22 O -0.544256 -0.512130 23 O -0.538233 -0.510306 24 O -0.526306 -0.513601 25 O -0.526226 -0.511517 26 O -0.483241 -0.474900 27 O -0.472817 -0.491926 28 O -0.453830 -0.427881 29 O -0.453120 -0.453898 30 O -0.447872 -0.441545 31 O -0.429625 -0.396276 32 O -0.423646 -0.395738 33 O -0.366465 -0.380976 34 O -0.357681 -0.398683 35 V -0.029912 -0.293773 36 V -0.011412 -0.293712 37 V 0.029967 -0.255087 38 V 0.055470 -0.229243 39 V 0.066738 -0.250913 40 V 0.068944 -0.244354 41 V 0.096789 -0.248274 42 V 0.109959 -0.201957 43 V 0.114923 -0.241874 44 V 0.117585 -0.250993 45 V 0.121008 -0.289973 46 V 0.125048 -0.303667 47 V 0.128578 -0.278827 48 V 0.132735 -0.203732 49 V 0.143127 -0.254142 50 V 0.144593 -0.214070 51 V 0.147490 -0.269573 52 V 0.152911 -0.247238 53 V 0.154775 -0.263917 54 V 0.154923 -0.271470 55 V 0.158322 -0.263702 56 V 0.161785 -0.217648 57 V 0.170544 -0.230493 58 V 0.179052 -0.174779 59 V 0.188498 -0.183788 60 V 0.196667 -0.110628 61 V 0.228253 -0.080211 62 V 0.231875 -0.088564 Total kinetic energy from orbitals=-4.715167849678D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 86.085 -0.007 107.716 0.833 0.044 51.490 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028218053 0.006939612 -0.015016935 2 6 -0.004082308 0.005248669 -0.003711886 3 6 -0.004082137 -0.005243420 -0.003718317 4 6 0.028224238 -0.006890626 -0.015030407 5 6 -0.000340999 0.000100549 -0.000103438 6 6 -0.000339735 -0.000101738 -0.000101556 7 1 -0.001407771 -0.000424491 0.001583433 8 1 -0.000484269 -0.000227481 -0.000705734 9 1 0.000102984 -0.000246550 -0.000234647 10 1 -0.000485063 0.000227882 -0.000705764 11 1 0.000101115 0.000246885 -0.000233545 12 1 -0.001409000 0.000420931 0.001584801 13 6 -0.022673382 -0.011043725 0.020447482 14 1 0.001851631 0.001249520 -0.000809047 15 6 -0.022680877 0.010991133 0.020462855 16 1 0.001852305 -0.001246556 -0.000811302 17 6 -0.001218154 -0.000111812 -0.000077670 18 6 -0.001221435 0.000110054 -0.000075658 19 8 0.000804457 -0.000654147 -0.000296783 20 8 0.000806302 0.000653908 -0.000296004 21 8 -0.001220238 0.000002108 -0.003324247 22 1 -0.000157884 -0.000126677 0.000586947 23 1 -0.000157834 0.000125971 0.000587422 ------------------------------------------------------------------- Cartesian Forces: Max 0.028224238 RMS 0.007990375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009889 at pt 28 Maximum DWI gradient std dev = 0.008859336 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 0.79592 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368214 -1.340395 0.101760 2 6 0 -2.379608 -0.682490 -0.674456 3 6 0 -2.380174 0.681558 -0.673334 4 6 0 -1.369361 1.339050 0.103983 5 6 0 -1.037416 0.759653 1.443836 6 6 0 -1.036841 -0.762932 1.442593 7 1 0 -3.014406 -1.267045 -1.354268 8 1 0 -1.778965 -1.139058 2.198060 9 1 0 -1.274184 2.436365 0.028542 10 1 0 -1.779736 1.133987 2.200001 11 1 0 -1.272090 -2.437503 0.024513 12 1 0 -3.015447 1.266696 -1.352200 13 6 0 0.178422 -0.731031 -1.043200 14 1 0 -0.068740 -1.316717 -1.937338 15 6 0 0.177813 0.732867 -1.042048 16 1 0 -0.069914 1.319764 -1.935232 17 6 0 1.358465 -1.139080 -0.227630 18 6 0 1.357563 1.140627 -0.225912 19 8 0 1.821202 2.218510 0.113541 20 8 0 1.822908 -2.217111 0.110251 21 8 0 2.009119 0.000645 0.283399 22 1 0 -0.030752 1.141294 1.769529 23 1 0 -0.029925 -1.144344 1.767771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434667 0.000000 3 C 2.390215 1.364049 0.000000 4 C 2.679447 2.390229 1.434664 0.000000 5 C 2.514120 2.892822 2.508287 1.497029 0.000000 6 C 1.497032 2.508265 2.892790 2.514115 1.522585 7 H 2.198942 1.098552 2.159392 3.409457 3.980626 8 H 2.145629 2.969946 3.452680 3.270161 2.173443 9 H 3.778640 3.382814 2.189793 1.104015 2.206916 10 H 3.270250 3.452817 2.970062 2.145635 1.123810 11 H 1.104016 2.189800 3.382806 3.778641 3.505903 12 H 3.409443 2.159387 1.098553 2.198932 3.462299 13 C 2.018500 2.584926 2.945950 2.827878 3.144161 14 H 2.418081 2.708732 3.306590 3.593286 4.084359 15 C 2.827882 2.945974 2.584933 2.018562 2.767150 16 H 3.593239 3.306548 2.708688 2.418125 3.559197 17 C 2.753871 3.792271 4.182199 3.700288 3.484140 18 C 3.700365 4.182272 3.792309 2.753964 2.944338 19 O 4.778946 5.165612 4.542351 3.309567 3.474140 20 O 3.309375 4.542243 5.165480 4.778797 4.338321 21 O 3.638374 4.543686 4.543663 3.638358 3.347250 22 H 3.275521 3.849205 3.420339 2.145932 1.124766 23 H 2.145937 3.420350 3.849231 3.275596 2.178343 6 7 8 9 10 6 C 0.000000 7 H 3.462272 0.000000 8 H 1.123811 3.763208 0.000000 9 H 3.505905 4.319234 4.212513 0.000000 10 H 2.173445 4.463429 2.273047 2.582054 0.000000 11 H 2.206916 2.511310 2.582089 4.873870 4.212599 12 H 3.980595 2.533741 4.463282 2.511289 3.763340 13 C 2.767137 3.252418 3.808361 3.645695 4.222680 14 H 3.559189 3.003229 4.478610 4.404930 5.104021 15 C 3.144239 3.779866 4.222722 2.481202 3.808383 16 H 4.084393 3.962212 5.103995 2.559974 4.478633 17 C 2.944252 4.517487 3.965783 4.447501 4.572584 18 C 3.484338 5.117048 4.572791 2.944448 3.965822 19 O 4.338638 6.138946 5.345997 3.104206 4.300727 20 O 3.473893 5.142669 4.300538 5.590482 5.345648 21 O 3.347335 5.433672 4.394819 4.096067 4.394684 22 H 2.178343 4.945745 2.905150 2.500873 1.801195 23 H 1.124765 4.320800 1.801199 4.170681 2.905074 11 12 13 14 15 11 H 0.000000 12 H 4.319227 0.000000 13 C 2.481137 3.779840 0.000000 14 H 2.559897 3.962259 1.097087 0.000000 15 C 3.645685 3.252396 1.463899 2.250139 0.000000 16 H 4.404871 3.003149 2.250145 2.636483 1.097084 17 C 2.944367 5.116983 1.491362 2.234182 2.358262 18 C 4.447561 4.517481 2.358270 3.316904 1.491360 19 O 5.590603 5.142715 3.568833 4.502867 2.498649 20 O 3.104019 6.138839 2.498643 2.929447 3.568823 21 O 4.096086 5.433630 2.376272 3.314304 2.376266 22 H 4.170586 4.320801 3.385380 4.447934 2.848732 23 H 2.500836 4.945773 2.848824 3.709320 3.385582 16 17 18 19 20 16 H 0.000000 17 C 3.316939 0.000000 18 C 2.234179 2.279707 0.000000 19 O 2.929426 3.406455 1.221484 0.000000 20 O 4.502917 1.221484 3.406458 4.435623 0.000000 21 O 3.314329 1.408358 1.408361 2.232284 2.232285 22 H 3.709263 3.334467 2.430885 2.707845 4.179490 23 H 4.448108 2.430901 3.334815 4.179945 2.707617 21 22 23 21 O 0.000000 22 H 2.769609 0.000000 23 H 2.769849 2.285639 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2299297 0.8898476 0.6792702 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4672506998 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000041 0.000000 0.000038 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. 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) = -0.645181445571E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9986 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 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= 69 RMS=1.28D-02 Max=9.59D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.60D-03 Max=2.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.28D-04 Max=6.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.37D-05 Max=3.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.37D-06 Max=7.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.94D-07 Max=1.52D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.91D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=2.65D-08 Max=2.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.30D-09 Max=5.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.55383 -1.45672 -1.44233 -1.36528 -1.21749 Alpha occ. eigenvalues -- -1.19455 -1.17546 -0.97009 -0.88442 -0.87794 Alpha occ. eigenvalues -- -0.83264 -0.80115 -0.67766 -0.66277 -0.65523 Alpha occ. eigenvalues -- -0.65284 -0.63011 -0.58802 -0.58329 -0.56322 Alpha occ. eigenvalues -- -0.55638 -0.54377 -0.53795 -0.52600 -0.52454 Alpha occ. eigenvalues -- -0.48409 -0.47337 -0.45389 -0.45195 -0.44802 Alpha occ. eigenvalues -- -0.42966 -0.42397 -0.36836 -0.36445 Alpha virt. eigenvalues -- -0.02557 -0.00580 0.02883 0.05567 0.06849 Alpha virt. eigenvalues -- 0.06853 0.09656 0.10988 0.11528 0.11766 Alpha virt. eigenvalues -- 0.12081 0.12522 0.12851 0.12978 0.14237 Alpha virt. eigenvalues -- 0.14532 0.14685 0.15257 0.15461 0.15482 Alpha virt. eigenvalues -- 0.15836 0.16194 0.16985 0.17892 0.18881 Alpha virt. eigenvalues -- 0.19613 0.22787 0.23151 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55383 -1.45672 -1.44233 -1.36528 -1.21749 1 1 C 1S 0.17743 0.31478 0.03348 0.03676 -0.05102 2 1PX 0.01055 -0.03794 0.01117 -0.00915 0.04750 3 1PY 0.04789 0.08649 -0.00146 0.00494 -0.01532 4 1PZ -0.00074 0.00963 -0.00103 0.00644 -0.08269 5 2 C 1S 0.15064 0.33801 0.00931 0.04184 -0.04587 6 1PX 0.04189 0.06646 0.00495 0.00409 0.01407 7 1PY 0.02525 0.06091 -0.00600 0.00703 -0.00987 8 1PZ 0.02492 0.05315 0.00222 0.00760 -0.03265 9 3 C 1S 0.15064 0.33801 -0.00941 0.04184 -0.04589 10 1PX 0.04191 0.06651 -0.00496 0.00409 0.01405 11 1PY -0.02526 -0.06094 -0.00599 -0.00704 0.00992 12 1PZ 0.02488 0.05305 -0.00224 0.00759 -0.03264 13 4 C 1S 0.17743 0.31477 -0.03356 0.03675 -0.05107 14 1PX 0.01059 -0.03787 -0.01115 -0.00914 0.04749 15 1PY -0.04788 -0.08654 -0.00145 -0.00496 0.01550 16 1PZ -0.00082 0.00948 0.00103 0.00643 -0.08266 17 5 C 1S 0.15878 0.28505 -0.01854 0.03952 -0.22633 18 1PX 0.00168 -0.02864 -0.00429 -0.00547 0.02094 19 1PY -0.02187 -0.04224 -0.00957 -0.00366 0.04272 20 1PZ -0.04387 -0.06926 0.00680 -0.00561 -0.00740 21 6 C 1S 0.15878 0.28506 0.01847 0.03953 -0.22631 22 1PX 0.00167 -0.02867 0.00431 -0.00547 0.02097 23 1PY 0.02195 0.04232 -0.00957 0.00366 -0.04270 24 1PZ -0.04383 -0.06920 -0.00680 -0.00561 -0.00748 25 7 H 1S 0.03705 0.08743 0.00324 0.01157 -0.00993 26 8 H 1S 0.04438 0.08929 0.00518 0.01412 -0.08702 27 9 H 1S 0.05105 0.08296 -0.01635 0.01334 -0.00716 28 10 H 1S 0.04438 0.08929 -0.00520 0.01411 -0.08703 29 11 H 1S 0.05105 0.08297 0.01633 0.01335 -0.00714 30 12 H 1S 0.03705 0.08743 -0.00326 0.01157 -0.00994 31 13 C 1S 0.26869 0.06528 0.07114 -0.07429 0.47838 32 1PX 0.04749 -0.07649 0.03324 -0.02263 0.04791 33 1PY 0.04784 0.01426 -0.04441 -0.05223 0.10743 34 1PZ 0.05869 0.00571 0.02475 -0.00681 -0.00752 35 14 H 1S 0.07215 0.02933 0.02646 -0.01072 0.15778 36 15 C 1S 0.26868 0.06526 -0.07116 -0.07429 0.47837 37 1PX 0.04754 -0.07648 -0.03319 -0.02267 0.04800 38 1PY -0.04790 -0.01435 -0.04439 0.05222 -0.10738 39 1PZ 0.05861 0.00568 -0.02482 -0.00673 -0.00770 40 16 H 1S 0.07215 0.02932 -0.02647 -0.01072 0.15777 41 17 C 1S 0.36398 -0.17634 0.33510 0.05617 0.09617 42 1PX 0.01729 -0.08058 0.07297 0.03352 -0.16450 43 1PY 0.06508 -0.00106 -0.17513 -0.29584 0.00397 44 1PZ 0.02704 -0.04158 0.05610 0.02372 -0.13391 45 18 C 1S 0.36397 -0.17643 -0.33506 0.05617 0.09617 46 1PX 0.01735 -0.08060 -0.07282 0.03330 -0.16450 47 1PY -0.06511 0.00102 -0.17509 0.29583 -0.00390 48 1PZ 0.02694 -0.04159 -0.05635 0.02416 -0.13391 49 19 O 1S 0.21775 -0.19843 -0.54438 0.50465 -0.07270 50 1PX -0.03616 0.01623 0.07049 -0.05960 -0.02672 51 1PY -0.09306 0.06941 0.15865 -0.09716 0.01782 52 1PZ -0.02289 0.01650 0.05026 -0.04290 -0.02419 53 20 O 1S 0.21776 -0.19829 0.54443 0.50464 -0.07271 54 1PX -0.03624 0.01626 -0.07061 -0.05967 -0.02670 55 1PY 0.09307 -0.06939 0.15868 0.09718 -0.01781 56 1PZ -0.02275 0.01639 -0.05003 -0.04276 -0.02422 57 21 O 1S 0.47224 -0.32379 0.00003 -0.48450 -0.42258 58 1PX -0.11631 0.04743 0.00004 0.08771 -0.02122 59 1PY 0.00002 -0.00003 -0.12308 -0.00001 0.00001 60 1PZ -0.08514 0.04520 -0.00010 0.06806 -0.02092 61 22 H 1S 0.06252 0.07578 -0.01758 0.01276 -0.06942 62 23 H 1S 0.06252 0.07578 0.01757 0.01276 -0.06941 6 7 8 9 10 O O O O O Eigenvalues -- -1.19455 -1.17546 -0.97009 -0.88442 -0.87794 1 1 C 1S 0.00901 -0.47870 0.09555 -0.04864 0.39577 2 1PX -0.11668 0.02432 -0.07550 0.13795 0.01659 3 1PY 0.01713 0.00225 0.00113 -0.00034 -0.09865 4 1PZ -0.15226 -0.01660 0.04085 0.25504 -0.02444 5 2 C 1S 0.43944 -0.22644 0.08254 -0.29405 -0.20265 6 1PX -0.00820 -0.07434 0.00719 -0.02708 0.17227 7 1PY 0.11431 0.14007 -0.05027 0.17577 -0.21163 8 1PZ -0.02780 -0.05690 0.02367 0.01231 0.12047 9 3 C 1S 0.43943 0.22646 -0.08253 0.29406 -0.20261 10 1PX -0.00811 0.07423 -0.00716 0.02692 0.17209 11 1PY -0.11427 0.14004 -0.05024 0.17580 0.21160 12 1PZ -0.02799 0.05712 -0.02375 -0.01202 0.12082 13 4 C 1S 0.00898 0.47870 -0.09557 0.04860 0.39578 14 1PX -0.11666 -0.02432 0.07549 -0.13796 0.01649 15 1PY -0.01697 0.00220 0.00126 -0.00004 0.09871 16 1PZ -0.15229 0.01659 -0.04084 -0.25503 -0.02431 17 5 C 1S -0.39524 0.25001 -0.08146 -0.37275 -0.17764 18 1PX -0.02642 -0.02302 0.02593 -0.01693 -0.03615 19 1PY 0.07497 0.12523 -0.03998 -0.17422 0.14961 20 1PZ -0.02298 -0.08645 0.01183 -0.01612 -0.17920 21 6 C 1S -0.39523 -0.25004 0.08148 0.37277 -0.17759 22 1PX -0.02636 0.02292 -0.02590 0.01706 -0.03602 23 1PY -0.07496 0.12510 -0.03997 -0.17421 -0.14937 24 1PZ -0.02311 0.08665 -0.01188 0.01585 -0.17944 25 7 H 1S 0.15216 -0.08624 0.03681 -0.16756 -0.11599 26 8 H 1S -0.13676 -0.09385 0.04273 0.17859 -0.09767 27 9 H 1S -0.00407 0.18475 -0.02992 0.02350 0.21770 28 10 H 1S -0.13677 0.09384 -0.04272 -0.17858 -0.09769 29 11 H 1S -0.00406 -0.18475 0.02991 -0.02352 0.21770 30 12 H 1S 0.15215 0.08625 -0.03680 0.16757 -0.11596 31 13 C 1S -0.09098 -0.13542 -0.32379 -0.07983 -0.00897 32 1PX -0.03519 0.03000 -0.10540 0.02761 -0.11601 33 1PY -0.01883 0.07018 0.15635 0.04343 -0.04188 34 1PZ -0.02478 -0.03318 -0.03909 0.02687 0.01413 35 14 H 1S -0.01409 -0.06417 -0.14372 -0.06583 0.01851 36 15 C 1S -0.09098 0.13546 0.32380 0.07983 -0.00898 37 1PX -0.03521 -0.03005 0.10528 -0.02763 -0.11603 38 1PY 0.01883 0.07009 0.15637 0.04345 0.04175 39 1PZ -0.02475 0.03329 0.03932 -0.02680 0.01421 40 16 H 1S -0.01409 0.06419 0.14372 0.06583 0.01851 41 17 C 1S -0.02655 -0.04430 -0.36870 0.04301 -0.08494 42 1PX 0.06207 0.06218 0.09771 0.02994 0.01903 43 1PY -0.00434 -0.02511 -0.10908 0.03113 -0.02571 44 1PZ 0.02553 0.02204 0.07335 0.04867 0.03933 45 18 C 1S -0.02655 0.04431 0.36871 -0.04299 -0.08490 46 1PX 0.06206 -0.06217 -0.09763 -0.02998 0.01903 47 1PY 0.00435 -0.02512 -0.10905 0.03118 0.02564 48 1PZ 0.02554 -0.02209 -0.07351 -0.04862 0.03938 49 19 O 1S 0.04127 -0.09194 -0.29761 0.04484 0.03638 50 1PX 0.01215 -0.01254 -0.05678 -0.00021 0.00926 51 1PY -0.00699 0.00729 -0.09670 0.03452 0.02244 52 1PZ 0.00084 -0.00039 -0.04332 -0.01739 0.01694 53 20 O 1S 0.04128 0.09195 0.29761 -0.04485 0.03641 54 1PX 0.01214 0.01253 0.05685 0.00017 0.00927 55 1PY 0.00700 0.00730 -0.09672 0.03450 -0.02248 56 1PZ 0.00085 0.00040 0.04318 0.01744 0.01691 57 21 O 1S 0.14176 -0.00002 0.00000 -0.00001 0.11034 58 1PX 0.01525 0.00000 -0.00010 0.00004 0.05507 59 1PY 0.00001 0.00647 0.25204 -0.09928 0.00002 60 1PZ -0.00233 0.00000 0.00019 -0.00008 0.05148 61 22 H 1S -0.15137 0.09338 -0.01697 -0.19066 -0.09076 62 23 H 1S -0.15136 -0.09339 0.01698 0.19067 -0.09074 11 12 13 14 15 O O O O O Eigenvalues -- -0.83264 -0.80115 -0.67766 -0.66277 -0.65523 1 1 C 1S -0.02616 0.08718 0.00091 -0.01585 -0.03804 2 1PX 0.10842 -0.02668 0.02156 -0.10547 0.12791 3 1PY -0.01057 -0.05450 -0.21839 0.20785 0.15365 4 1PZ 0.01661 0.03506 -0.04808 0.02379 -0.04804 5 2 C 1S -0.13426 0.01879 0.02041 -0.03233 -0.01299 6 1PX 0.00621 -0.02376 -0.11802 0.15510 0.10391 7 1PY 0.07979 -0.03376 -0.12509 0.08826 0.14595 8 1PZ -0.01022 0.03682 -0.15846 0.19640 -0.00307 9 3 C 1S 0.13429 0.01878 0.02043 -0.03238 -0.01241 10 1PX -0.00630 -0.02379 -0.11813 0.15519 0.10376 11 1PY 0.07974 0.03368 0.12526 -0.08848 -0.14556 12 1PZ 0.01034 0.03688 -0.15826 0.19628 -0.00351 13 4 C 1S 0.02611 0.08718 0.00089 -0.01580 -0.03861 14 1PX -0.10840 -0.02672 0.02135 -0.10527 0.12776 15 1PY -0.01065 0.05442 0.21848 -0.20795 -0.15380 16 1PZ -0.01663 0.03514 -0.04772 0.02346 -0.04829 17 5 C 1S -0.03025 -0.04910 0.03090 0.00547 -0.01808 18 1PX -0.01679 -0.00076 0.03685 -0.18579 0.17163 19 1PY -0.01475 0.06157 0.07598 -0.11396 -0.07363 20 1PZ 0.00018 -0.04988 0.15875 -0.06911 -0.10466 21 6 C 1S 0.03026 -0.04910 0.03089 0.00550 -0.01852 22 1PX 0.01681 -0.00071 0.03691 -0.18587 0.17156 23 1PY -0.01472 -0.06149 -0.07620 0.11392 0.07408 24 1PZ -0.00018 -0.04999 0.15861 -0.06890 -0.10490 25 7 H 1S -0.07866 0.01315 0.16003 -0.18353 -0.09671 26 8 H 1S 0.00876 -0.02740 0.08739 0.02484 -0.15100 27 9 H 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0.00524 0.00233 -0.04687 46 1PX 0.02506 0.01725 0.01244 -0.01974 -0.21962 47 1PY -0.00120 0.01725 0.01071 0.03701 0.42536 48 1PZ -0.00699 -0.01380 -0.00821 -0.00783 -0.17812 49 19 O 1S 0.00156 -0.00484 -0.00477 -0.00613 -0.04945 50 1PX -0.00996 0.00351 0.00451 0.01657 0.14514 51 1PY -0.00669 0.00994 0.01180 0.01154 0.07066 52 1PZ 0.00076 0.00709 0.00611 0.00933 0.11322 53 20 O 1S -0.00156 -0.00484 0.00477 0.00613 0.04945 54 1PX 0.00997 0.00352 -0.00452 -0.01658 -0.14519 55 1PY -0.00668 -0.00995 0.01181 0.01153 0.07072 56 1PZ -0.00077 0.00707 -0.00609 -0.00931 -0.11312 57 21 O 1S 0.00000 0.00310 0.00000 0.00000 0.00000 58 1PX 0.00000 -0.01175 0.00000 -0.00002 -0.00020 59 1PY 0.00319 0.00000 -0.00203 0.03676 0.49958 60 1PZ 0.00000 -0.00777 0.00000 0.00003 0.00038 61 22 H 1S 0.04097 0.26905 0.14781 -0.02838 -0.00119 62 23 H 1S -0.04096 0.26911 -0.14779 0.02839 0.00120 61 62 V V Eigenvalues -- 0.22787 0.23151 1 1 C 1S -0.00276 -0.00240 2 1PX 0.01021 0.01196 3 1PY 0.00067 0.00594 4 1PZ 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1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.24217 42 1PX 0.00000 0.81780 43 1PY 0.00000 0.00000 0.83779 44 1PZ 0.00000 0.00000 0.00000 0.78619 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.24217 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.81775 47 1PY 0.00000 0.83776 48 1PZ 0.00000 0.00000 0.78627 49 19 O 1S 0.00000 0.00000 0.00000 1.91084 50 1PX 0.00000 0.00000 0.00000 0.00000 1.59322 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.25930 52 1PZ 0.00000 1.50544 53 20 O 1S 0.00000 0.00000 1.91084 54 1PX 0.00000 0.00000 0.00000 1.59283 55 1PY 0.00000 0.00000 0.00000 0.00000 1.25913 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.50600 57 21 O 1S 0.00000 1.88292 58 1PX 0.00000 0.00000 1.54214 59 1PY 0.00000 0.00000 0.00000 1.19121 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.64480 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.89138 62 23 H 1S 0.00000 0.89137 Gross orbital populations: 1 1 1 C 1S 1.24888 2 1PX 0.87659 3 1PY 0.99377 4 1PZ 0.91862 5 2 C 1S 1.22567 6 1PX 0.97139 7 1PY 0.94918 8 1PZ 1.00794 9 3 C 1S 1.22567 10 1PX 0.97145 11 1PY 0.94917 12 1PZ 1.00791 13 4 C 1S 1.24888 14 1PX 0.87655 15 1PY 0.99389 16 1PZ 0.91853 17 5 C 1S 1.21612 18 1PX 1.04298 19 1PY 0.95019 20 1PZ 0.95072 21 6 C 1S 1.21612 22 1PX 1.04300 23 1PY 0.95027 24 1PZ 0.95063 25 7 H 1S 0.85818 26 8 H 1S 0.89712 27 9 H 1S 0.86670 28 10 H 1S 0.89712 29 11 H 1S 0.86670 30 12 H 1S 0.85818 31 13 C 1S 1.25897 32 1PX 0.96874 33 1PY 0.95046 34 1PZ 1.03167 35 14 H 1S 0.84143 36 15 C 1S 1.25897 37 1PX 0.96881 38 1PY 0.95045 39 1PZ 1.03163 40 16 H 1S 0.84143 41 17 C 1S 1.24217 42 1PX 0.81780 43 1PY 0.83779 44 1PZ 0.78619 45 18 C 1S 1.24217 46 1PX 0.81775 47 1PY 0.83776 48 1PZ 0.78627 49 19 O 1S 1.91084 50 1PX 1.59322 51 1PY 1.25930 52 1PZ 1.50544 53 20 O 1S 1.91084 54 1PX 1.59283 55 1PY 1.25913 56 1PZ 1.50600 57 21 O 1S 1.88292 58 1PX 1.54214 59 1PY 1.19121 60 1PZ 1.64480 61 22 H 1S 0.89138 62 23 H 1S 0.89137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.037858 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154182 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154189 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.037847 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.160018 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.160020 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858175 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897120 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866704 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897118 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866704 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858177 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.209843 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841431 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.209864 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841430 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.683944 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.683943 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.268800 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.268804 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.261078 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.891376 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.891374 Mulliken charges: 1 1 C -0.037858 2 C -0.154182 3 C -0.154189 4 C -0.037847 5 C -0.160018 6 C -0.160020 7 H 0.141825 8 H 0.102880 9 H 0.133296 10 H 0.102882 11 H 0.133296 12 H 0.141823 13 C -0.209843 14 H 0.158569 15 C -0.209864 16 H 0.158570 17 C 0.316056 18 C 0.316057 19 O -0.268800 20 O -0.268804 21 O -0.261078 22 H 0.108624 23 H 0.108626 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095438 2 C -0.012358 3 C -0.012366 4 C 0.095449 5 C 0.051488 6 C 0.051487 13 C -0.051274 15 C -0.051294 17 C 0.316056 18 C 0.316057 19 O -0.268800 20 O -0.268804 21 O -0.261078 APT charges: 1 1 C -0.037858 2 C -0.154182 3 C -0.154189 4 C -0.037847 5 C -0.160018 6 C -0.160020 7 H 0.141825 8 H 0.102880 9 H 0.133296 10 H 0.102882 11 H 0.133296 12 H 0.141823 13 C -0.209843 14 H 0.158569 15 C -0.209864 16 H 0.158570 17 C 0.316056 18 C 0.316057 19 O -0.268800 20 O -0.268804 21 O -0.261078 22 H 0.108624 23 H 0.108626 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095438 2 C -0.012358 3 C -0.012366 4 C 0.095449 5 C 0.051488 6 C 0.051487 13 C -0.051274 15 C -0.051294 17 C 0.316056 18 C 0.316057 19 O -0.268800 20 O -0.268804 21 O -0.261078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4944 Y= -0.0010 Z= -1.7423 Tot= 5.7640 N-N= 4.714672506998D+02 E-N=-8.451642736639D+02 KE=-4.715637955496D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.553829 -1.380161 2 O -1.456717 -1.322451 3 O -1.442328 -1.218414 4 O -1.365283 -1.143347 5 O -1.217489 -1.110350 6 O -1.194553 -1.111692 7 O -1.175457 -1.098602 8 O -0.970089 -0.882123 9 O -0.884417 -0.837751 10 O -0.877940 -0.821393 11 O -0.832641 -0.755762 12 O -0.801151 -0.746521 13 O -0.677663 -0.642576 14 O -0.662774 -0.628116 15 O -0.655230 -0.613873 16 O -0.652841 -0.647785 17 O -0.630108 -0.593553 18 O -0.588016 -0.527771 19 O -0.583289 -0.552491 20 O -0.563217 -0.505132 21 O -0.556375 -0.525693 22 O -0.543769 -0.510934 23 O -0.537952 -0.511010 24 O -0.526000 -0.511072 25 O -0.524541 -0.513544 26 O -0.484090 -0.475409 27 O -0.473375 -0.492208 28 O -0.453889 -0.427207 29 O -0.451954 -0.453111 30 O -0.448022 -0.442419 31 O -0.429662 -0.396481 32 O -0.423970 -0.396320 33 O -0.368361 -0.380683 34 O -0.364452 -0.402235 35 V -0.025574 -0.292289 36 V -0.005796 -0.291414 37 V 0.028829 -0.255434 38 V 0.055670 -0.230144 39 V 0.068489 -0.244307 40 V 0.068533 -0.251575 41 V 0.096560 -0.246272 42 V 0.109878 -0.202130 43 V 0.115278 -0.239265 44 V 0.117659 -0.250067 45 V 0.120807 -0.288318 46 V 0.125218 -0.304270 47 V 0.128508 -0.278373 48 V 0.129775 -0.205377 49 V 0.142370 -0.255574 50 V 0.145320 -0.215218 51 V 0.146849 -0.268536 52 V 0.152569 -0.241851 53 V 0.154609 -0.272855 54 V 0.154820 -0.266595 55 V 0.158364 -0.265251 56 V 0.161943 -0.221032 57 V 0.169851 -0.234169 58 V 0.178921 -0.177583 59 V 0.188805 -0.182200 60 V 0.196128 -0.110239 61 V 0.227870 -0.080347 62 V 0.231514 -0.088653 Total kinetic energy from orbitals=-4.715637955496D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.246 -0.007 104.525 0.632 0.042 50.790 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033970609 0.008885030 -0.019071561 2 6 -0.004252343 0.005068702 -0.003965650 3 6 -0.004251881 -0.005063398 -0.003972252 4 6 0.033978086 -0.008823884 -0.019087872 5 6 -0.000179113 0.000088052 -0.000665890 6 6 -0.000177896 -0.000087978 -0.000664698 7 1 -0.001721149 -0.000545848 0.001999124 8 1 -0.000647235 -0.000302093 -0.000996141 9 1 0.000218888 -0.000349757 -0.000328499 10 1 -0.000648004 0.000302958 -0.000995906 11 1 0.000217391 0.000350405 -0.000327388 12 1 -0.001722396 0.000541300 0.002000567 13 6 -0.027713279 -0.012299359 0.025321049 14 1 0.001948071 0.001513678 -0.000730202 15 6 -0.027721648 0.012234164 0.025338889 16 1 0.001949024 -0.001510815 -0.000732894 17 6 -0.001826076 -0.000143265 0.000453509 18 6 -0.001828977 0.000140169 0.000454883 19 8 0.001103267 -0.000883127 -0.000537363 20 8 0.001105284 0.000883439 -0.000536253 21 8 -0.001370539 0.000002836 -0.004466126 22 1 -0.000215055 -0.000145540 0.000755223 23 1 -0.000215029 0.000144330 0.000755451 ------------------------------------------------------------------- Cartesian Forces: Max 0.033978086 RMS 0.009705933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008188 at pt 45 Maximum DWI gradient std dev = 0.005798346 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 1.06120 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351633 -1.335950 0.092273 2 6 0 -2.381538 -0.680165 -0.676274 3 6 0 -2.382104 0.679235 -0.675154 4 6 0 -1.352776 1.334635 0.094488 5 6 0 -1.037446 0.759685 1.443362 6 6 0 -1.036870 -0.762963 1.442119 7 1 0 -3.024604 -1.270442 -1.342608 8 1 0 -1.782943 -1.140887 2.191875 9 1 0 -1.272568 2.434372 0.026459 10 1 0 -1.783718 1.135821 2.193818 11 1 0 -1.270481 -2.435506 0.022436 12 1 0 -3.025652 1.270066 -1.340530 13 6 0 0.164843 -0.736773 -1.030623 14 1 0 -0.058452 -1.308439 -1.941697 15 6 0 0.164230 0.738577 -1.029462 16 1 0 -0.059622 1.311502 -1.939605 17 6 0 1.357471 -1.139144 -0.227268 18 6 0 1.356568 1.140689 -0.225550 19 8 0 1.821629 2.218172 0.113309 20 8 0 1.823336 -2.216773 0.110019 21 8 0 2.008640 0.000646 0.281679 22 1 0 -0.032046 1.140509 1.774028 23 1 0 -0.031219 -1.143567 1.772271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442714 0.000000 3 C 2.389934 1.359400 0.000000 4 C 2.670586 2.389947 1.442711 0.000000 5 C 2.513133 2.893546 2.510515 1.499820 0.000000 6 C 1.499824 2.510493 2.893515 2.513130 1.522648 7 H 2.204996 1.098162 2.158597 3.412723 3.978924 8 H 2.152302 2.965949 3.448433 3.272962 2.174445 9 H 3.771725 3.379939 2.191766 1.104755 2.206235 10 H 3.273047 3.448568 2.966064 2.152307 1.123203 11 H 1.104756 2.191772 3.379933 3.771727 3.504651 12 H 3.412710 2.158593 1.098163 2.204986 3.458831 13 C 1.979799 2.571541 2.935706 2.803528 3.131371 14 H 2.410416 2.718961 3.309733 3.578709 4.085852 15 C 2.803532 2.935729 2.571550 1.979862 2.749423 16 H 3.578661 3.309688 2.718919 2.410460 3.564422 17 C 2.734973 3.793739 4.182286 3.683550 3.483128 18 C 3.683626 4.182355 3.793777 2.735065 2.943082 19 O 4.764642 5.166277 4.545478 3.295123 3.474268 20 O 3.294934 4.545370 5.166147 4.764496 4.338338 21 O 3.621298 4.544760 4.544738 3.621282 3.347281 22 H 3.271460 3.852135 3.425498 2.145429 1.124809 23 H 2.145436 3.425509 3.852162 3.271536 2.177852 6 7 8 9 10 6 C 0.000000 7 H 3.458803 0.000000 8 H 1.123203 3.748476 0.000000 9 H 3.504654 4.320836 4.210936 0.000000 10 H 2.174446 4.453785 2.276709 2.577781 0.000000 11 H 2.206235 2.509514 2.577813 4.869880 4.211020 12 H 3.978894 2.540509 4.453640 2.509497 3.748605 13 C 2.749409 3.248801 3.787039 3.638644 4.207198 14 H 3.564414 3.026286 4.482003 4.399585 5.104256 15 C 3.131449 3.781915 4.207241 2.460707 3.787062 16 H 4.085887 3.976676 5.104231 2.568557 4.482026 17 C 2.942997 4.523693 3.964146 4.444265 4.572110 18 C 3.483325 5.124064 4.572314 2.941000 3.964185 19 O 4.338654 6.146226 5.347584 3.102957 4.300992 20 O 3.474022 5.148610 4.300802 5.587911 5.347237 21 O 3.347365 5.439441 4.396368 4.093225 4.396235 22 H 2.177852 4.947878 2.906029 2.503392 1.801278 23 H 1.124808 4.321911 1.801280 4.170186 2.905953 11 12 13 14 15 11 H 0.000000 12 H 4.320829 0.000000 13 C 2.460647 3.781892 0.000000 14 H 2.568484 3.976728 1.098507 0.000000 15 C 3.638638 3.248784 1.475350 2.252117 0.000000 16 H 4.399528 3.026209 2.252124 2.619941 1.098505 17 C 2.940925 5.124003 1.493199 2.229969 2.364989 18 C 4.444328 4.523690 2.364997 3.308423 1.493197 19 O 5.588034 5.148659 3.575643 4.493855 2.498419 20 O 3.102776 6.146123 2.498412 2.928436 3.575631 21 O 4.093248 5.439402 2.380234 3.306051 2.380227 22 H 4.170093 4.321914 3.380683 4.450241 2.838948 23 H 2.503357 4.947907 2.839038 3.717725 3.380884 16 17 18 19 20 16 H 0.000000 17 C 3.308461 0.000000 18 C 2.229967 2.279833 0.000000 19 O 2.928415 3.406318 1.221506 0.000000 20 O 4.493908 1.221506 3.406321 4.434946 0.000000 21 O 3.306079 1.407896 1.407898 2.231758 2.231759 22 H 3.717670 3.336579 2.434452 2.712095 4.181232 23 H 4.450415 2.434468 3.336925 4.181685 2.711868 21 22 23 21 O 0.000000 22 H 2.773228 0.000000 23 H 2.773466 2.284077 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2328641 0.8923522 0.6802781 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7548477287 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000071 0.000000 0.000069 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. 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) = -0.712965151769E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9985 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 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= 69 RMS=1.28D-02 Max=9.84D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.19D-04 Max=5.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.14D-04 Max=9.38D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.21D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.79D-06 Max=6.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.17D-07 Max=1.30D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.57D-07 Max=1.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.22D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=3.70D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.55473 -1.45678 -1.44299 -1.36561 -1.21547 Alpha occ. eigenvalues -- -1.19438 -1.17449 -0.97035 -0.88219 -0.87898 Alpha occ. eigenvalues -- -0.83361 -0.80018 -0.67777 -0.66247 -0.65585 Alpha occ. eigenvalues -- -0.65410 -0.63035 -0.58802 -0.58342 -0.56108 Alpha occ. eigenvalues -- -0.55743 -0.54360 -0.53790 -0.52556 -0.52261 Alpha occ. eigenvalues -- -0.48509 -0.47384 -0.45413 -0.45082 -0.44795 Alpha occ. eigenvalues -- -0.42995 -0.42452 -0.37142 -0.37053 Alpha virt. eigenvalues -- -0.02133 0.00026 0.02775 0.05576 0.06780 Alpha virt. eigenvalues -- 0.07071 0.09596 0.10937 0.11566 0.11763 Alpha virt. eigenvalues -- 0.12086 0.12567 0.12691 0.12880 0.14163 Alpha virt. eigenvalues -- 0.14584 0.14614 0.15204 0.15449 0.15513 Alpha virt. eigenvalues -- 0.15859 0.16230 0.16942 0.17898 0.18931 Alpha virt. eigenvalues -- 0.19536 0.22721 0.23088 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55473 -1.45678 -1.44299 -1.36561 -1.21547 1 1 C 1S 0.18068 0.31223 0.03447 0.03672 -0.04983 2 1PX 0.01127 -0.03793 0.01169 -0.00921 0.05144 3 1PY 0.04856 0.08541 -0.00158 0.00468 -0.01508 4 1PZ -0.00081 0.00977 -0.00113 0.00640 -0.08559 5 2 C 1S 0.15209 0.33542 0.00933 0.04215 -0.05086 6 1PX 0.04264 0.06646 0.00501 0.00422 0.01456 7 1PY 0.02593 0.06155 -0.00605 0.00724 -0.01144 8 1PZ 0.02477 0.05160 0.00221 0.00740 -0.03289 9 3 C 1S 0.15209 0.33542 -0.00943 0.04215 -0.05088 10 1PX 0.04266 0.06651 -0.00502 0.00422 0.01454 11 1PY -0.02594 -0.06158 -0.00603 -0.00725 0.01149 12 1PZ 0.02473 0.05150 -0.00223 0.00739 -0.03287 13 4 C 1S 0.18067 0.31222 -0.03455 0.03671 -0.04988 14 1PX 0.01131 -0.03786 -0.01168 -0.00921 0.05142 15 1PY -0.04855 -0.08546 -0.00157 -0.00470 0.01526 16 1PZ -0.00089 0.00963 0.00113 0.00639 -0.08556 17 5 C 1S 0.16027 0.28205 -0.01874 0.03932 -0.23267 18 1PX 0.00211 -0.02748 -0.00436 -0.00534 0.02140 19 1PY -0.02219 -0.04205 -0.00966 -0.00364 0.04425 20 1PZ -0.04466 -0.06905 0.00694 -0.00570 -0.00784 21 6 C 1S 0.16027 0.28206 0.01866 0.03933 -0.23265 22 1PX 0.00209 -0.02751 0.00438 -0.00534 0.02143 23 1PY 0.02226 0.04214 -0.00966 0.00365 -0.04423 24 1PZ -0.04463 -0.06899 -0.00694 -0.00569 -0.00792 25 7 H 1S 0.03729 0.08668 0.00325 0.01169 -0.01180 26 8 H 1S 0.04469 0.08818 0.00522 0.01402 -0.08953 27 9 H 1S 0.05182 0.08248 -0.01666 0.01349 -0.00725 28 10 H 1S 0.04469 0.08818 -0.00525 0.01402 -0.08954 29 11 H 1S 0.05183 0.08249 0.01664 0.01349 -0.00723 30 12 H 1S 0.03729 0.08668 -0.00328 0.01169 -0.01180 31 13 C 1S 0.26914 0.07063 0.07185 -0.06992 0.47616 32 1PX 0.04615 -0.07827 0.03350 -0.02264 0.04984 33 1PY 0.04724 0.01512 -0.04426 -0.05102 0.10546 34 1PZ 0.05834 0.00696 0.02462 -0.00627 -0.00860 35 14 H 1S 0.07265 0.02997 0.02660 -0.00988 0.15839 36 15 C 1S 0.26913 0.07060 -0.07188 -0.06992 0.47614 37 1PX 0.04620 -0.07827 -0.03345 -0.02268 0.04993 38 1PY -0.04730 -0.01521 -0.04424 0.05101 -0.10541 39 1PZ 0.05826 0.00693 -0.02469 -0.00619 -0.00877 40 16 H 1S 0.07264 0.02997 -0.02661 -0.00987 0.15838 41 17 C 1S 0.36266 -0.17852 0.33526 0.05568 0.09805 42 1PX 0.01660 -0.08274 0.07297 0.03219 -0.16490 43 1PY 0.06453 -0.00066 -0.17498 -0.29587 0.00574 44 1PZ 0.02734 -0.04267 0.05606 0.02245 -0.13240 45 18 C 1S 0.36265 -0.17861 -0.33522 0.05569 0.09805 46 1PX 0.01665 -0.08276 -0.07282 0.03197 -0.16489 47 1PY -0.06456 0.00061 -0.17495 0.29586 -0.00567 48 1PZ 0.02724 -0.04268 -0.05631 0.02289 -0.13240 49 19 O 1S 0.21694 -0.20230 -0.54410 0.50318 -0.07487 50 1PX -0.03630 0.01655 0.07074 -0.05979 -0.02685 51 1PY -0.09268 0.07065 0.15859 -0.09659 0.01765 52 1PZ -0.02269 0.01669 0.05015 -0.04289 -0.02395 53 20 O 1S 0.21695 -0.20216 0.54416 0.50317 -0.07488 54 1PX -0.03638 0.01658 -0.07086 -0.05986 -0.02683 55 1PY 0.09269 -0.07062 0.15863 0.09661 -0.01764 56 1PZ -0.02255 0.01658 -0.04992 -0.04275 -0.02398 57 21 O 1S 0.47005 -0.32945 0.00003 -0.48961 -0.41432 58 1PX -0.11603 0.04801 0.00004 0.08814 -0.02283 59 1PY 0.00002 -0.00003 -0.12328 -0.00001 0.00001 60 1PZ -0.08422 0.04556 -0.00010 0.06805 -0.02162 61 22 H 1S 0.06291 0.07504 -0.01758 0.01268 -0.07142 62 23 H 1S 0.06291 0.07505 0.01756 0.01268 -0.07141 6 7 8 9 10 O O O O O Eigenvalues -- -1.19438 -1.17449 -0.97035 -0.88219 -0.87898 1 1 C 1S 0.00690 0.47721 0.09935 -0.05011 0.39485 2 1PX -0.11670 -0.02269 -0.07888 0.13295 0.01680 3 1PY 0.01692 -0.00381 0.00041 0.00054 -0.09594 4 1PZ -0.15033 0.01711 0.04424 0.25338 -0.02605 5 2 C 1S 0.44167 0.22242 0.08547 -0.28979 -0.20154 6 1PX -0.00897 0.07417 0.00811 -0.02710 0.17357 7 1PY 0.11676 -0.13815 -0.05224 0.17399 -0.20833 8 1PZ -0.02830 0.05511 0.02397 0.01300 0.11701 9 3 C 1S 0.44166 -0.22244 -0.08546 0.28986 -0.20143 10 1PX -0.00888 -0.07406 -0.00808 0.02690 0.17340 11 1PY -0.11673 -0.13812 -0.05222 0.17397 0.20835 12 1PZ -0.02849 -0.05533 -0.02406 -0.01274 0.11735 13 4 C 1S 0.00688 -0.47721 -0.09937 0.04998 0.39486 14 1PX -0.11669 0.02269 0.07887 -0.13298 0.01666 15 1PY -0.01677 -0.00376 0.00055 0.00082 0.09600 16 1PZ -0.15037 -0.01711 -0.04423 -0.25337 -0.02599 17 5 C 1S -0.39293 -0.24915 -0.08782 -0.37187 -0.17775 18 1PX -0.02696 0.02144 0.02623 -0.01731 -0.03396 19 1PY 0.07460 -0.12464 -0.04300 -0.17353 0.14714 20 1PZ -0.02238 0.08654 0.01281 -0.01703 -0.17880 21 6 C 1S -0.39291 0.24918 0.08784 0.37193 -0.17762 22 1PX -0.02690 -0.02133 -0.02619 0.01746 -0.03383 23 1PY -0.07459 -0.12451 -0.04300 -0.17348 -0.14694 24 1PZ -0.02251 -0.08675 -0.01287 0.01681 -0.17904 25 7 H 1S 0.15246 0.08524 0.03848 -0.16617 -0.11490 26 8 H 1S -0.13552 0.09338 0.04564 0.17874 -0.09812 27 9 H 1S -0.00457 -0.18499 -0.03247 0.02484 0.21549 28 10 H 1S -0.13553 -0.09336 -0.04563 -0.17871 -0.09818 29 11 H 1S -0.00456 0.18499 0.03246 -0.02491 0.21549 30 12 H 1S 0.15246 -0.08525 -0.03848 0.16621 -0.11484 31 13 C 1S -0.09113 0.14405 -0.32234 -0.08664 -0.00894 32 1PX -0.03625 -0.03135 -0.10746 0.02975 -0.12428 33 1PY -0.01830 -0.07361 0.15292 0.04653 -0.04316 34 1PZ -0.02564 0.03513 -0.03688 0.02896 0.01569 35 14 H 1S -0.01434 0.06629 -0.14258 -0.06988 0.01711 36 15 C 1S -0.09114 -0.14409 0.32234 0.08664 -0.00892 37 1PX -0.03626 0.03140 0.10734 -0.02974 -0.12432 38 1PY 0.01830 -0.07352 0.15295 0.04654 0.04304 39 1PZ -0.02561 -0.03524 0.03711 -0.02889 0.01575 40 16 H 1S -0.01434 -0.06630 0.14258 0.06987 0.01713 41 17 C 1S -0.02713 0.04695 -0.36731 0.04950 -0.09211 42 1PX 0.06291 -0.06513 0.09744 0.03544 0.02175 43 1PY -0.00458 0.02603 -0.10868 0.03537 -0.02712 44 1PZ 0.02537 -0.02307 0.07193 0.05263 0.04241 45 18 C 1S -0.02714 -0.04696 0.36732 -0.04946 -0.09209 46 1PX 0.06291 0.06513 -0.09736 -0.03548 0.02174 47 1PY 0.00459 0.02605 -0.10865 0.03542 0.02706 48 1PZ 0.02538 0.02311 -0.07208 -0.05259 0.04245 49 19 O 1S 0.04207 0.09558 -0.29635 0.05021 0.04002 50 1PX 0.01232 0.01320 -0.05673 -0.00124 0.01073 51 1PY -0.00704 -0.00740 -0.09648 0.03948 0.02416 52 1PZ 0.00080 0.00054 -0.04278 -0.01818 0.01853 53 20 O 1S 0.04208 -0.09559 0.29635 -0.05024 0.04004 54 1PX 0.01231 -0.01320 0.05680 0.00120 0.01075 55 1PY 0.00705 -0.00741 -0.09650 0.03947 -0.02419 56 1PZ 0.00081 -0.00055 0.04264 0.01824 0.01850 57 21 O 1S 0.14164 0.00002 0.00000 -0.00002 0.11766 58 1PX 0.01563 0.00000 -0.00010 0.00003 0.05902 59 1PY 0.00001 -0.00694 0.25198 -0.11325 0.00000 60 1PZ -0.00231 -0.00001 0.00019 -0.00010 0.05507 61 22 H 1S -0.15083 -0.09350 -0.01970 -0.19089 -0.09075 62 23 H 1S -0.15083 0.09351 0.01971 0.19092 -0.09069 11 12 13 14 15 O O O O O Eigenvalues -- -0.83361 -0.80018 -0.67777 -0.66247 -0.65585 1 1 C 1S -0.02794 0.09305 0.00139 -0.01282 -0.04000 2 1PX 0.11552 -0.02787 0.01194 -0.11511 0.12443 3 1PY -0.00998 -0.05890 -0.21293 0.20732 0.16082 4 1PZ 0.02042 0.03810 -0.04631 0.02651 -0.04926 5 2 C 1S -0.14559 0.01810 0.01911 -0.03272 -0.01390 6 1PX 0.00544 -0.02312 -0.11386 0.16005 0.10606 7 1PY 0.08692 -0.03656 -0.12501 0.08512 0.14843 8 1PZ -0.00965 0.03816 -0.14575 0.20146 0.00078 9 3 C 1S 0.14562 0.01808 0.01913 -0.03277 -0.01317 10 1PX -0.00554 -0.02315 -0.11397 0.16014 0.10584 11 1PY 0.08687 0.03647 0.12517 -0.08535 -0.14795 12 1PZ 0.00978 0.03822 -0.14555 0.20134 0.00029 13 4 C 1S 0.02789 0.09305 0.00138 -0.01276 -0.04072 14 1PX -0.11551 -0.02791 0.01174 -0.11490 0.12420 15 1PY -0.01005 0.05882 0.21300 -0.20743 -0.16104 16 1PZ -0.02043 0.03820 -0.04595 0.02619 -0.04950 17 5 C 1S -0.03690 -0.05138 0.03202 0.00562 -0.01658 18 1PX -0.01807 -0.00141 0.02126 -0.19434 0.16116 19 1PY -0.01777 0.06519 0.07273 -0.11334 -0.07972 20 1PZ -0.00073 -0.05347 0.15869 -0.07111 -0.09911 21 6 C 1S 0.03692 -0.05138 0.03201 0.00566 -0.01713 22 1PX 0.01809 -0.00135 0.02133 -0.19442 0.16109 23 1PY -0.01774 -0.06510 -0.07297 0.11330 0.08019 24 1PZ 0.00072 -0.05358 0.15856 -0.07089 -0.09944 25 7 H 1S -0.08596 0.01367 0.15255 -0.18596 -0.10144 26 8 H 1S 0.01186 -0.02861 0.09324 0.02860 -0.14469 27 9 H 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1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.24341 42 1PX 0.00000 0.81924 43 1PY 0.00000 0.00000 0.83782 44 1PZ 0.00000 0.00000 0.00000 0.78540 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.24340 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.81918 47 1PY 0.00000 0.83779 48 1PZ 0.00000 0.00000 0.78548 49 19 O 1S 0.00000 0.00000 0.00000 1.91086 50 1PX 0.00000 0.00000 0.00000 0.00000 1.59512 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.25967 52 1PZ 0.00000 1.50244 53 20 O 1S 0.00000 0.00000 1.91086 54 1PX 0.00000 0.00000 0.00000 1.59473 55 1PY 0.00000 0.00000 0.00000 0.00000 1.25950 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.50300 57 21 O 1S 0.00000 1.88273 58 1PX 0.00000 0.00000 1.54256 59 1PY 0.00000 0.00000 0.00000 1.19120 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.64338 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.89230 62 23 H 1S 0.00000 0.89230 Gross orbital populations: 1 1 1 C 1S 1.24795 2 1PX 0.87554 3 1PY 0.99359 4 1PZ 0.91776 5 2 C 1S 1.22668 6 1PX 0.97303 7 1PY 0.94973 8 1PZ 1.00614 9 3 C 1S 1.22668 10 1PX 0.97308 11 1PY 0.94971 12 1PZ 1.00611 13 4 C 1S 1.24795 14 1PX 0.87550 15 1PY 0.99371 16 1PZ 0.91766 17 5 C 1S 1.21683 18 1PX 1.04318 19 1PY 0.95057 20 1PZ 0.95063 21 6 C 1S 1.21683 22 1PX 1.04320 23 1PY 0.95065 24 1PZ 0.95054 25 7 H 1S 0.85808 26 8 H 1S 0.89715 27 9 H 1S 0.86850 28 10 H 1S 0.89715 29 11 H 1S 0.86850 30 12 H 1S 0.85808 31 13 C 1S 1.26061 32 1PX 0.96378 33 1PY 0.94970 34 1PZ 1.03085 35 14 H 1S 0.84351 36 15 C 1S 1.26061 37 1PX 0.96385 38 1PY 0.94970 39 1PZ 1.03081 40 16 H 1S 0.84351 41 17 C 1S 1.24341 42 1PX 0.81924 43 1PY 0.83782 44 1PZ 0.78540 45 18 C 1S 1.24340 46 1PX 0.81918 47 1PY 0.83779 48 1PZ 0.78548 49 19 O 1S 1.91086 50 1PX 1.59512 51 1PY 1.25967 52 1PZ 1.50244 53 20 O 1S 1.91086 54 1PX 1.59473 55 1PY 1.25950 56 1PZ 1.50300 57 21 O 1S 1.88273 58 1PX 1.54256 59 1PY 1.19120 60 1PZ 1.64338 61 22 H 1S 0.89230 62 23 H 1S 0.89230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.034829 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.155575 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.155582 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.034817 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.161204 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161205 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858083 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897153 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868505 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897151 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868504 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858085 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.204946 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843514 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.204967 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843513 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.685863 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.685861 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.268088 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.268092 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.259868 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892299 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892296 Mulliken charges: 1 1 C -0.034829 2 C -0.155575 3 C -0.155582 4 C -0.034817 5 C -0.161204 6 C -0.161205 7 H 0.141917 8 H 0.102847 9 H 0.131495 10 H 0.102849 11 H 0.131496 12 H 0.141915 13 C -0.204946 14 H 0.156486 15 C -0.204967 16 H 0.156487 17 C 0.314137 18 C 0.314139 19 O -0.268088 20 O -0.268092 21 O -0.259868 22 H 0.107701 23 H 0.107704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096667 2 C -0.013659 3 C -0.013666 4 C 0.096678 5 C 0.049346 6 C 0.049346 13 C -0.048460 15 C -0.048480 17 C 0.314137 18 C 0.314139 19 O -0.268088 20 O -0.268092 21 O -0.259868 APT charges: 1 1 C -0.034829 2 C -0.155575 3 C -0.155582 4 C -0.034817 5 C -0.161204 6 C -0.161205 7 H 0.141917 8 H 0.102847 9 H 0.131495 10 H 0.102849 11 H 0.131496 12 H 0.141915 13 C -0.204946 14 H 0.156486 15 C -0.204967 16 H 0.156487 17 C 0.314137 18 C 0.314139 19 O -0.268088 20 O -0.268092 21 O -0.259868 22 H 0.107701 23 H 0.107704 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096667 2 C -0.013659 3 C -0.013666 4 C 0.096678 5 C 0.049346 6 C 0.049346 13 C -0.048460 15 C -0.048480 17 C 0.314137 18 C 0.314139 19 O -0.268088 20 O -0.268092 21 O -0.259868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4204 Y= -0.0009 Z= -1.7819 Tot= 5.7058 N-N= 4.717548477287D+02 E-N=-8.457320103941D+02 KE=-4.716396195517D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.554728 -1.381470 2 O -1.456777 -1.321679 3 O -1.442994 -1.218626 4 O -1.365611 -1.142994 5 O -1.215470 -1.109468 6 O -1.194379 -1.111620 7 O -1.174486 -1.098694 8 O -0.970350 -0.882042 9 O -0.882188 -0.836845 10 O -0.878977 -0.822406 11 O -0.833613 -0.756280 12 O -0.800177 -0.745812 13 O -0.677770 -0.642241 14 O -0.662475 -0.628712 15 O -0.655847 -0.613460 16 O -0.654095 -0.647351 17 O -0.630349 -0.594516 18 O -0.588022 -0.527630 19 O -0.583420 -0.554009 20 O -0.561080 -0.503673 21 O -0.557428 -0.526256 22 O -0.543604 -0.509823 23 O -0.537902 -0.511469 24 O -0.525557 -0.510770 25 O -0.522613 -0.513429 26 O -0.485094 -0.476040 27 O -0.473837 -0.492621 28 O -0.454127 -0.426026 29 O -0.450817 -0.452113 30 O -0.447951 -0.443643 31 O -0.429954 -0.396757 32 O -0.424515 -0.397025 33 O -0.371422 -0.405889 34 O -0.370530 -0.380589 35 V -0.021326 -0.290551 36 V 0.000261 -0.288378 37 V 0.027751 -0.255849 38 V 0.055759 -0.231385 39 V 0.067801 -0.244110 40 V 0.070714 -0.252294 41 V 0.095960 -0.244099 42 V 0.109373 -0.202441 43 V 0.115662 -0.237458 44 V 0.117634 -0.248793 45 V 0.120859 -0.286218 46 V 0.125673 -0.303793 47 V 0.126907 -0.208650 48 V 0.128798 -0.277956 49 V 0.141625 -0.258725 50 V 0.145839 -0.217651 51 V 0.146142 -0.266194 52 V 0.152038 -0.242730 53 V 0.154487 -0.267195 54 V 0.155127 -0.268657 55 V 0.158589 -0.266030 56 V 0.162305 -0.224612 57 V 0.169418 -0.237463 58 V 0.178984 -0.180116 59 V 0.189314 -0.180599 60 V 0.195355 -0.110028 61 V 0.227211 -0.080469 62 V 0.230879 -0.088749 Total kinetic energy from orbitals=-4.716396195517D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.176 -0.008 102.008 1.079 0.040 49.907 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038094844 0.010566016 -0.022473039 2 6 -0.004003651 0.004464347 -0.003865190 3 6 -0.004003354 -0.004459153 -0.003871064 4 6 0.038103433 -0.010495371 -0.022491786 5 6 0.000083953 0.000065194 -0.001435344 6 6 0.000085114 -0.000063434 -0.001434682 7 1 -0.001928240 -0.000637883 0.002345543 8 1 -0.000799172 -0.000363994 -0.001294278 9 1 0.000372440 -0.000462124 -0.000435143 10 1 -0.000799960 0.000365279 -0.001293842 11 1 0.000371123 0.000463135 -0.000433959 12 1 -0.001929496 0.000632554 0.002347054 13 6 -0.031522317 -0.012695559 0.029218726 14 1 0.001851607 0.001709539 -0.000509722 15 6 -0.031530970 0.012620557 0.029237469 16 1 0.001852781 -0.001707147 -0.000512743 17 6 -0.002547811 -0.000167652 0.001172577 18 6 -0.002550474 0.000162798 0.001173564 19 8 0.001380364 -0.001110015 -0.000836691 20 8 0.001382526 0.001110902 -0.000835186 21 8 -0.001412839 0.000003587 -0.005567389 22 1 -0.000274944 -0.000145779 0.000897523 23 1 -0.000274955 0.000144200 0.000897602 ------------------------------------------------------------------- Cartesian Forces: Max 0.038103433 RMS 0.011004182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005987 at pt 45 Maximum DWI gradient std dev = 0.004170393 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26528 NET REACTION COORDINATE UP TO THIS POINT = 1.32648 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335232 -1.331292 0.082422 2 6 0 -2.383113 -0.678382 -0.677818 3 6 0 -2.383678 0.677454 -0.676701 4 6 0 -1.336371 1.330008 0.084628 5 6 0 -1.037350 0.759703 1.442588 6 6 0 -1.036774 -0.762980 1.441345 7 1 0 -3.034594 -1.273890 -1.330523 8 1 0 -1.787246 -1.142808 2.184842 9 1 0 -1.270312 2.431986 0.024039 10 1 0 -1.788025 1.137750 2.186787 11 1 0 -1.268232 -2.433114 0.020022 12 1 0 -3.035649 1.273486 -1.328438 13 6 0 0.151216 -0.742001 -1.017837 14 1 0 -0.049926 -1.300060 -1.944202 15 6 0 0.150600 0.743772 -1.016669 16 1 0 -0.051090 1.303134 -1.942126 17 6 0 1.356261 -1.139213 -0.226621 18 6 0 1.355357 1.140756 -0.224903 19 8 0 1.822095 2.217796 0.112999 20 8 0 1.823803 -2.216397 0.109711 21 8 0 2.008207 0.000647 0.279795 22 1 0 -0.033510 1.139836 1.778725 23 1 0 -0.032684 -1.142902 1.776969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449935 0.000000 3 C 2.389679 1.355837 0.000000 4 C 2.661301 2.389691 1.449931 0.000000 5 C 2.512180 2.894010 2.512121 1.502902 0.000000 6 C 1.502907 2.512099 2.893980 2.512178 1.522685 7 H 2.210777 1.097761 2.158452 3.415683 3.976761 8 H 2.158707 2.960671 3.443474 3.275516 2.175508 9 H 3.764291 3.377177 2.192944 1.105618 2.205240 10 H 3.275598 3.443607 2.960784 2.158710 1.122615 11 H 1.105620 2.192949 3.377170 3.764293 3.503011 12 H 3.415671 2.158448 1.097762 2.210768 3.454816 13 C 1.940969 2.557828 2.925221 2.778770 3.117932 14 H 2.400040 2.726532 3.311121 3.562071 4.085093 15 C 2.778774 2.925243 2.557840 1.941034 2.731195 16 H 3.562024 3.311074 2.726490 2.400084 3.567116 17 C 2.715978 3.794584 4.182105 3.666633 3.481598 18 C 3.666707 4.182171 3.794622 2.716069 2.941220 19 O 4.750335 5.166916 4.548056 3.280988 3.474230 20 O 3.280801 4.547948 5.166789 4.750191 4.338194 21 O 3.604387 4.545525 4.545504 3.604371 3.347189 22 H 3.267782 3.855017 3.430190 2.145595 1.124804 23 H 2.145603 3.430201 3.855044 3.267859 2.177401 6 7 8 9 10 6 C 0.000000 7 H 3.454788 0.000000 8 H 1.122615 3.732405 0.000000 9 H 3.503014 4.322157 4.208972 0.000000 10 H 2.175509 4.443130 2.280559 2.573044 0.000000 11 H 2.205239 2.507550 2.573074 4.865103 4.209053 12 H 3.976731 2.547377 4.442986 2.507535 3.732532 13 C 2.731179 3.245006 3.765028 3.630488 4.190911 14 H 3.567107 3.047216 4.482412 4.392208 5.101861 15 C 3.118011 3.783506 4.190955 2.439699 3.765052 16 H 4.085129 3.989537 5.101836 2.574221 4.482434 17 C 2.941136 4.529497 3.961919 4.440179 4.571175 18 C 3.481794 5.130748 4.571377 2.936561 3.961958 19 O 4.338510 6.153296 5.349162 3.101093 4.301170 20 O 3.473985 5.154280 4.300981 5.584653 5.348817 21 O 3.347273 5.444943 4.397972 4.089683 4.397840 22 H 2.177400 4.949747 2.907057 2.505645 1.801344 23 H 1.124803 4.322629 1.801346 4.169450 2.906983 11 12 13 14 15 11 H 0.000000 12 H 4.322151 0.000000 13 C 2.439641 3.783486 0.000000 14 H 2.574152 3.989592 1.100019 0.000000 15 C 3.630485 3.244993 1.485773 2.253393 0.000000 16 H 4.392154 3.047143 2.253401 2.603196 1.100016 17 C 2.936491 5.130691 1.495304 2.225606 2.371377 18 C 4.440243 4.529497 2.371386 3.299757 1.495303 19 O 5.584777 5.154332 3.582042 4.484625 2.498559 20 O 3.100917 6.153196 2.498550 2.927301 3.582030 21 O 4.089710 5.444907 2.384070 3.297562 2.384063 22 H 4.169358 4.322633 3.375825 4.451242 2.829309 23 H 2.505611 4.949776 2.829396 3.724528 3.376025 16 17 18 19 20 16 H 0.000000 17 C 3.299796 0.000000 18 C 2.225604 2.279970 0.000000 19 O 2.927280 3.406150 1.221490 0.000000 20 O 4.484680 1.221490 3.406153 4.434194 0.000000 21 O 3.297591 1.407399 1.407402 2.231190 2.231192 22 H 3.724474 3.338704 2.437925 2.716600 4.183242 23 H 4.451415 2.437941 3.339048 4.183694 2.716373 21 22 23 21 O 0.000000 22 H 2.777256 0.000000 23 H 2.777493 2.282739 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2360519 0.8949948 0.6813245 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0733613075 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000100 0.000000 0.000094 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. 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) = -0.788164993829E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9983 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 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= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.11D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.10D-04 Max=7.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.09D-05 Max=2.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.55D-06 Max=4.83D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.93D-07 Max=1.09D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.34D-07 Max=1.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=1.98D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.24D-09 Max=3.66D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.55602 -1.45709 -1.44385 -1.36616 -1.21387 Alpha occ. eigenvalues -- -1.19395 -1.17399 -0.97063 -0.88012 -0.87991 Alpha occ. eigenvalues -- -0.83466 -0.79947 -0.67811 -0.66221 -0.65654 Alpha occ. eigenvalues -- -0.65542 -0.63065 -0.58818 -0.58359 -0.55900 Alpha occ. eigenvalues -- -0.55856 -0.54368 -0.53794 -0.52503 -0.52061 Alpha occ. eigenvalues -- -0.48632 -0.47430 -0.45453 -0.44978 -0.44768 Alpha occ. eigenvalues -- -0.43038 -0.42517 -0.37834 -0.37275 Alpha virt. eigenvalues -- -0.01732 0.00638 0.02673 0.05591 0.06704 Alpha virt. eigenvalues -- 0.07326 0.09517 0.10859 0.11597 0.11710 Alpha virt. eigenvalues -- 0.12111 0.12450 0.12640 0.12929 0.14073 Alpha virt. eigenvalues -- 0.14555 0.14593 0.15135 0.15469 0.15559 Alpha virt. eigenvalues -- 0.15894 0.16278 0.16913 0.17915 0.18989 Alpha virt. eigenvalues -- 0.19447 0.22640 0.23009 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55602 -1.45709 -1.44385 -1.36616 -1.21387 1 1 C 1S 0.18427 -0.30964 0.03552 0.03684 -0.04888 2 1PX 0.01209 0.03773 0.01225 -0.00927 0.05623 3 1PY 0.04933 -0.08433 -0.00170 0.00446 -0.01499 4 1PZ -0.00100 -0.00965 -0.00125 0.00634 -0.08754 5 2 C 1S 0.15363 -0.33231 0.00938 0.04255 -0.05924 6 1PX 0.04351 -0.06652 0.00509 0.00439 0.01503 7 1PY 0.02657 -0.06188 -0.00611 0.00744 -0.01387 8 1PZ 0.02464 -0.05007 0.00220 0.00724 -0.03302 9 3 C 1S 0.15363 -0.33231 -0.00949 0.04255 -0.05926 10 1PX 0.04353 -0.06657 -0.00510 0.00439 0.01501 11 1PY -0.02657 0.06191 -0.00609 -0.00744 0.01392 12 1PZ 0.02460 -0.04997 -0.00223 0.00723 -0.03301 13 4 C 1S 0.18426 -0.30962 -0.03561 0.03683 -0.04894 14 1PX 0.01214 0.03766 -0.01223 -0.00926 0.05621 15 1PY -0.04932 0.08438 -0.00169 -0.00448 0.01518 16 1PZ -0.00109 -0.00951 0.00124 0.00633 -0.08751 17 5 C 1S 0.16178 -0.27859 -0.01894 0.03922 -0.23686 18 1PX 0.00254 0.02633 -0.00444 -0.00523 0.02204 19 1PY -0.02252 0.04181 -0.00976 -0.00364 0.04537 20 1PZ -0.04552 0.06879 0.00710 -0.00580 -0.00808 21 6 C 1S 0.16178 -0.27859 0.01886 0.03923 -0.23684 22 1PX 0.00253 0.02635 0.00446 -0.00523 0.02207 23 1PY 0.02259 -0.04190 -0.00976 0.00365 -0.04535 24 1PZ -0.04548 0.06872 -0.00709 -0.00580 -0.00816 25 7 H 1S 0.03755 -0.08576 0.00328 0.01182 -0.01479 26 8 H 1S 0.04499 -0.08694 0.00527 0.01396 -0.09129 27 9 H 1S 0.05268 -0.08197 -0.01700 0.01367 -0.00741 28 10 H 1S 0.04499 -0.08694 -0.00529 0.01396 -0.09130 29 11 H 1S 0.05269 -0.08198 0.01697 0.01368 -0.00739 30 12 H 1S 0.03755 -0.08576 -0.00331 0.01182 -0.01480 31 13 C 1S 0.27027 -0.07615 0.07255 -0.06581 0.47413 32 1PX 0.04461 0.08017 0.03370 -0.02269 0.05173 33 1PY 0.04683 -0.01600 -0.04414 -0.04990 0.10366 34 1PZ 0.05809 -0.00819 0.02448 -0.00574 -0.00957 35 14 H 1S 0.07332 -0.03074 0.02675 -0.00907 0.15889 36 15 C 1S 0.27026 -0.07612 -0.07258 -0.06581 0.47412 37 1PX 0.04465 0.08017 -0.03364 -0.02273 0.05182 38 1PY -0.04689 0.01610 -0.04412 0.04989 -0.10361 39 1PZ 0.05801 -0.00816 -0.02455 -0.00566 -0.00974 40 16 H 1S 0.07332 -0.03073 -0.02677 -0.00907 0.15888 41 17 C 1S 0.36112 0.18102 0.33541 0.05525 0.09967 42 1PX 0.01575 0.08507 0.07304 0.03095 -0.16544 43 1PY 0.06406 0.00027 -0.17484 -0.29588 0.00723 44 1PZ 0.02745 0.04380 0.05596 0.02125 -0.13083 45 18 C 1S 0.36110 0.18112 -0.33537 0.05526 0.09967 46 1PX 0.01580 0.08509 -0.07289 0.03073 -0.16543 47 1PY -0.06409 -0.00022 -0.17481 0.29588 -0.00716 48 1PZ 0.02735 0.04381 -0.05621 0.02169 -0.13084 49 19 O 1S 0.21573 0.20651 -0.54383 0.50174 -0.07684 50 1PX -0.03643 -0.01691 0.07103 -0.06003 -0.02701 51 1PY -0.09218 -0.07202 0.15854 -0.09605 0.01751 52 1PZ -0.02245 -0.01690 0.04998 -0.04283 -0.02369 53 20 O 1S 0.21574 0.20635 0.54389 0.50173 -0.07685 54 1PX -0.03650 -0.01694 -0.07115 -0.06010 -0.02700 55 1PY 0.09219 0.07198 0.15858 0.09607 -0.01749 56 1PZ -0.02231 -0.01678 -0.04975 -0.04269 -0.02372 57 21 O 1S 0.46728 0.33569 0.00004 -0.49431 -0.40715 58 1PX -0.11574 -0.04873 0.00004 0.08859 -0.02429 59 1PY 0.00001 0.00003 -0.12348 -0.00001 0.00001 60 1PZ -0.08320 -0.04597 -0.00010 0.06798 -0.02215 61 22 H 1S 0.06328 -0.07415 -0.01758 0.01263 -0.07260 62 23 H 1S 0.06328 -0.07415 0.01756 0.01263 -0.07259 6 7 8 9 10 O O O O O Eigenvalues -- -1.19395 -1.17399 -0.97063 -0.88012 -0.87991 1 1 C 1S 0.00501 0.47563 0.10339 -0.05218 0.39315 2 1PX -0.11651 -0.02082 -0.08244 0.12696 0.01794 3 1PY 0.01666 -0.00525 -0.00032 0.00164 -0.09311 4 1PZ -0.14909 0.01701 0.04741 0.25178 -0.02683 5 2 C 1S 0.44337 0.21868 0.08885 -0.28341 -0.20192 6 1PX -0.00950 0.07412 0.00910 -0.02769 0.17473 7 1PY 0.11876 -0.13620 -0.05444 0.17181 -0.20440 8 1PZ -0.02890 0.05336 0.02434 0.01345 0.11351 9 3 C 1S 0.44337 -0.21869 -0.08884 0.28490 -0.19979 10 1PX -0.00940 -0.07401 -0.00906 0.02625 0.17475 11 1PY -0.11872 -0.13618 -0.05442 0.17034 0.20564 12 1PZ -0.02910 -0.05358 -0.02443 -0.01400 0.11375 13 4 C 1S 0.00500 -0.47563 -0.10341 0.04925 0.39353 14 1PX -0.11650 0.02082 0.08243 -0.12711 0.01690 15 1PY -0.01651 -0.00520 -0.00017 0.00125 0.09318 16 1PZ -0.14912 -0.01700 -0.04740 -0.25157 -0.02855 17 5 C 1S -0.39222 -0.24764 -0.09405 -0.37048 -0.17875 18 1PX -0.02741 0.01982 0.02652 -0.01735 -0.03175 19 1PY 0.07462 -0.12372 -0.04596 -0.17339 0.14381 20 1PZ -0.02202 0.08653 0.01382 -0.01721 -0.17808 21 6 C 1S -0.39220 0.24768 0.09407 0.37181 -0.17597 22 1PX -0.02735 -0.01971 -0.02648 0.01772 -0.03150 23 1PY -0.07461 -0.12359 -0.04595 -0.17232 -0.14484 24 1PZ -0.02214 -0.08673 -0.01389 0.01826 -0.17819 25 7 H 1S 0.15268 0.08422 0.04035 -0.16343 -0.11476 26 8 H 1S -0.13491 0.09265 0.04851 0.17931 -0.09767 27 9 H 1S -0.00497 -0.18508 -0.03514 0.02497 0.21301 28 10 H 1S -0.13492 -0.09264 -0.04850 -0.17857 -0.09901 29 11 H 1S -0.00496 0.18508 0.03512 -0.02655 0.21282 30 12 H 1S 0.15267 -0.08423 -0.04034 0.16427 -0.11353 31 13 C 1S -0.08813 0.15308 -0.32033 -0.09458 -0.00913 32 1PX -0.03703 -0.03278 -0.10937 0.03231 -0.13283 33 1PY -0.01712 -0.07724 0.14951 0.05034 -0.04433 34 1PZ -0.02665 0.03708 -0.03472 0.03113 0.01736 35 14 H 1S -0.01342 0.06862 -0.14127 -0.07463 0.01550 36 15 C 1S -0.08813 -0.15313 0.32034 0.09465 -0.00844 37 1PX -0.03704 0.03284 0.10926 -0.03135 -0.13309 38 1PY 0.01713 -0.07713 0.14954 0.05003 0.04456 39 1PZ -0.02663 -0.03720 0.03495 -0.03118 0.01720 40 16 H 1S -0.01342 -0.06864 0.14127 0.07451 0.01605 41 17 C 1S -0.02708 0.04962 -0.36590 0.05681 -0.09948 42 1PX 0.06269 -0.06821 0.09688 0.04182 0.02479 43 1PY -0.00475 0.02699 -0.10835 0.04024 -0.02846 44 1PZ 0.02430 -0.02412 0.07033 0.05708 0.04576 45 18 C 1S -0.02709 -0.04964 0.36591 -0.05606 -0.09986 46 1PX 0.06268 0.06820 -0.09681 -0.04204 0.02448 47 1PY 0.00476 0.02701 -0.10832 0.04008 0.02869 48 1PZ 0.02431 0.02417 -0.07049 -0.05736 0.04539 49 19 O 1S 0.04230 0.09935 -0.29501 0.05590 0.04406 50 1PX 0.01232 0.01387 -0.05664 -0.00258 0.01230 51 1PY -0.00696 -0.00755 -0.09636 0.04496 0.02616 52 1PZ 0.00060 0.00069 -0.04220 -0.01923 0.02013 53 20 O 1S 0.04231 -0.09936 0.29501 -0.05623 0.04368 54 1PX 0.01232 -0.01387 0.05671 0.00244 0.01234 55 1PY 0.00697 -0.00756 -0.09638 0.04513 -0.02587 56 1PZ 0.00061 -0.00070 0.04206 0.01915 0.02023 57 21 O 1S 0.13893 0.00003 0.00000 -0.00047 0.12536 58 1PX 0.01587 0.00001 -0.00010 -0.00018 0.06329 59 1PY 0.00001 -0.00739 0.25222 -0.12903 -0.00046 60 1PZ -0.00245 -0.00001 0.00019 -0.00032 0.05883 61 22 H 1S -0.15084 -0.09335 -0.02238 -0.19076 -0.09124 62 23 H 1S -0.15084 0.09336 0.02239 0.19144 -0.08982 11 12 13 14 15 O O O O O Eigenvalues -- -0.83466 -0.79947 -0.67811 -0.66221 -0.65654 1 1 C 1S -0.03007 0.09937 0.00189 -0.00882 -0.04206 2 1PX 0.12316 -0.02902 0.00202 -0.12594 0.11803 3 1PY -0.00933 -0.06345 -0.20674 0.20364 0.17208 4 1PZ 0.02518 0.04109 -0.04473 0.03044 -0.04990 5 2 C 1S -0.15820 0.01726 0.01764 -0.03293 -0.01553 6 1PX 0.00457 -0.02215 -0.10818 0.16308 0.11175 7 1PY 0.09476 -0.03958 -0.12444 0.07964 0.15244 8 1PZ -0.00906 0.03957 -0.13237 0.20555 0.00888 9 3 C 1S 0.15822 0.01725 0.01766 -0.03300 -0.01446 10 1PX -0.00468 -0.02219 -0.10829 0.16318 0.11138 11 1PY 0.09472 0.03949 0.12457 -0.07988 -0.15179 12 1PZ 0.00920 0.03964 -0.13217 0.20544 0.00828 13 4 C 1S 0.03003 0.09937 0.00188 -0.00875 -0.04310 14 1PX -0.12314 -0.02907 0.00183 -0.12573 0.11764 15 1PY -0.00940 0.06336 0.20680 -0.20376 -0.17246 16 1PZ -0.02519 0.04120 -0.04438 0.03012 -0.05013 17 5 C 1S -0.04503 -0.05386 0.03317 0.00573 -0.01491 18 1PX -0.01944 -0.00198 0.00582 -0.20358 0.14611 19 1PY -0.02145 0.06890 0.06904 -0.11064 -0.08792 20 1PZ -0.00180 -0.05729 0.15769 -0.07259 -0.09503 21 6 C 1S 0.04504 -0.05387 0.03316 0.00579 -0.01569 22 1PX 0.01947 -0.00193 0.00588 -0.20366 0.14605 23 1PY -0.02142 -0.06881 -0.06929 0.11058 0.08846 24 1PZ 0.00178 -0.05740 0.15756 -0.07237 -0.09553 25 7 H 1S -0.09399 0.01407 0.14408 -0.18625 -0.10999 26 8 H 1S 0.01569 -0.02995 0.09851 0.03352 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0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.24462 42 1PX 0.00000 0.82086 43 1PY 0.00000 0.00000 0.83787 44 1PZ 0.00000 0.00000 0.00000 0.78435 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.24462 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.82081 47 1PY 0.00000 0.83784 48 1PZ 0.00000 0.00000 0.78443 49 19 O 1S 0.00000 0.00000 0.00000 1.91087 50 1PX 0.00000 0.00000 0.00000 0.00000 1.59710 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.26007 52 1PZ 0.00000 1.49899 53 20 O 1S 0.00000 0.00000 1.91087 54 1PX 0.00000 0.00000 0.00000 1.59671 55 1PY 0.00000 0.00000 0.00000 0.00000 1.25990 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.49955 57 21 O 1S 0.00000 1.88253 58 1PX 0.00000 0.00000 1.54266 59 1PY 0.00000 0.00000 0.00000 1.19112 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.64232 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.89341 62 23 H 1S 0.00000 0.89341 Gross orbital populations: 1 1 1 C 1S 1.24657 2 1PX 0.87573 3 1PY 0.99376 4 1PZ 0.91765 5 2 C 1S 1.22772 6 1PX 0.97441 7 1PY 0.95016 8 1PZ 1.00462 9 3 C 1S 1.22772 10 1PX 0.97446 11 1PY 0.95015 12 1PZ 1.00459 13 4 C 1S 1.24657 14 1PX 0.87569 15 1PY 0.99387 16 1PZ 0.91756 17 5 C 1S 1.21756 18 1PX 1.04319 19 1PY 0.95091 20 1PZ 0.95043 21 6 C 1S 1.21756 22 1PX 1.04321 23 1PY 0.95099 24 1PZ 0.95033 25 7 H 1S 0.85800 26 8 H 1S 0.89719 27 9 H 1S 0.87027 28 10 H 1S 0.89719 29 11 H 1S 0.87027 30 12 H 1S 0.85801 31 13 C 1S 1.26154 32 1PX 0.95875 33 1PY 0.94907 34 1PZ 1.02971 35 14 H 1S 0.84531 36 15 C 1S 1.26154 37 1PX 0.95881 38 1PY 0.94907 39 1PZ 1.02966 40 16 H 1S 0.84531 41 17 C 1S 1.24462 42 1PX 0.82086 43 1PY 0.83787 44 1PZ 0.78435 45 18 C 1S 1.24462 46 1PX 0.82081 47 1PY 0.83784 48 1PZ 0.78443 49 19 O 1S 1.91087 50 1PX 1.59710 51 1PY 1.26007 52 1PZ 1.49899 53 20 O 1S 1.91087 54 1PX 1.59671 55 1PY 1.25990 56 1PZ 1.49955 57 21 O 1S 1.88253 58 1PX 1.54266 59 1PY 1.19112 60 1PZ 1.64232 61 22 H 1S 0.89341 62 23 H 1S 0.89341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.033704 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156910 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156916 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.033693 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.162089 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.162090 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858004 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897189 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870275 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897188 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870275 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858006 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.199060 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845310 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.199081 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845309 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.687704 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687702 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.267028 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.267033 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258621 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.893409 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.893406 Mulliken charges: 1 1 C -0.033704 2 C -0.156910 3 C -0.156916 4 C -0.033693 5 C -0.162089 6 C -0.162090 7 H 0.141996 8 H 0.102811 9 H 0.129725 10 H 0.102812 11 H 0.129725 12 H 0.141994 13 C -0.199060 14 H 0.154690 15 C -0.199081 16 H 0.154691 17 C 0.312296 18 C 0.312298 19 O -0.267028 20 O -0.267033 21 O -0.258621 22 H 0.106591 23 H 0.106594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096021 2 C -0.014914 3 C -0.014922 4 C 0.096032 5 C 0.047315 6 C 0.047315 13 C -0.044370 15 C -0.044390 17 C 0.312296 18 C 0.312298 19 O -0.267028 20 O -0.267033 21 O -0.258621 APT charges: 1 1 C -0.033704 2 C -0.156910 3 C -0.156916 4 C -0.033693 5 C -0.162089 6 C -0.162090 7 H 0.141996 8 H 0.102811 9 H 0.129725 10 H 0.102812 11 H 0.129725 12 H 0.141994 13 C -0.199060 14 H 0.154690 15 C -0.199081 16 H 0.154691 17 C 0.312296 18 C 0.312298 19 O -0.267028 20 O -0.267033 21 O -0.258621 22 H 0.106591 23 H 0.106594 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096021 2 C -0.014914 3 C -0.014922 4 C 0.096032 5 C 0.047315 6 C 0.047315 13 C -0.044370 15 C -0.044390 17 C 0.312296 18 C 0.312298 19 O -0.267028 20 O -0.267033 21 O -0.258621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3301 Y= -0.0008 Z= -1.8267 Tot= 5.6344 N-N= 4.720733613075D+02 E-N=-8.463530419852D+02 KE=-4.717431558574D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.556021 -1.383221 2 O -1.457091 -1.320968 3 O -1.443851 -1.218860 4 O -1.366155 -1.142708 5 O -1.213872 -1.108549 6 O -1.193945 -1.111660 7 O -1.173989 -1.099165 8 O -0.970629 -0.881897 9 O -0.880122 -0.835970 10 O -0.879913 -0.823367 11 O -0.834664 -0.756926 12 O -0.799469 -0.745136 13 O -0.678110 -0.642001 14 O -0.662211 -0.629082 15 O -0.656545 -0.613234 16 O -0.655416 -0.646678 17 O -0.630651 -0.595636 18 O -0.588176 -0.527400 19 O -0.583586 -0.555567 20 O -0.559003 -0.502392 21 O -0.558562 -0.526811 22 O -0.543684 -0.508870 23 O -0.537942 -0.511646 24 O -0.525026 -0.510612 25 O -0.520613 -0.513224 26 O -0.486322 -0.476800 27 O -0.474298 -0.493052 28 O -0.454529 -0.424911 29 O -0.449785 -0.450947 30 O -0.447683 -0.444615 31 O -0.430375 -0.397111 32 O -0.425175 -0.397905 33 O -0.378335 -0.409573 34 O -0.372752 -0.380666 35 V -0.017319 -0.288602 36 V 0.006382 -0.284581 37 V 0.026732 -0.256337 38 V 0.055913 -0.233096 39 V 0.067039 -0.243697 40 V 0.073263 -0.253157 41 V 0.095165 -0.241609 42 V 0.108593 -0.202909 43 V 0.115973 -0.236575 44 V 0.117100 -0.245001 45 V 0.121111 -0.283611 46 V 0.124496 -0.216869 47 V 0.126398 -0.301021 48 V 0.129285 -0.277313 49 V 0.140730 -0.263057 50 V 0.145550 -0.263046 51 V 0.145932 -0.222950 52 V 0.151354 -0.244417 53 V 0.154689 -0.258422 54 V 0.155590 -0.270199 55 V 0.158941 -0.266050 56 V 0.162784 -0.228302 57 V 0.169130 -0.240532 58 V 0.179150 -0.182379 59 V 0.189885 -0.178785 60 V 0.194469 -0.110267 61 V 0.226400 -0.080583 62 V 0.230092 -0.088850 Total kinetic energy from orbitals=-4.717431558574D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.268 -0.010 100.078 1.877 0.040 48.938 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041113772 0.012002692 -0.025312245 2 6 -0.003532091 0.003762156 -0.003569258 3 6 -0.003532100 -0.003757170 -0.003574141 4 6 0.041123434 -0.011924557 -0.025333138 5 6 0.000396540 0.000038332 -0.002328723 6 6 0.000397655 -0.000034643 -0.002328469 7 1 -0.002052586 -0.000706351 0.002634367 8 1 -0.000936272 -0.000412005 -0.001586377 9 1 0.000542586 -0.000571637 -0.000547481 10 1 -0.000937090 0.000413683 -0.001585784 11 1 0.000541364 0.000573023 -0.000546200 12 1 -0.002053845 0.000700414 0.002635933 13 6 -0.034428187 -0.012632845 0.032413010 14 1 0.001640302 0.001846713 -0.000222606 15 6 -0.034436903 0.012550079 0.032431907 16 1 0.001641643 -0.001844987 -0.000225853 17 6 -0.003340916 -0.000178842 0.001984037 18 6 -0.003343422 0.000172014 0.001984769 19 8 0.001626384 -0.001324143 -0.001171066 20 8 0.001628684 0.001325605 -0.001169151 21 8 -0.001387817 0.000004333 -0.006609721 22 1 -0.000335552 -0.000130627 0.001013113 23 1 -0.000335584 0.000128762 0.001013075 ------------------------------------------------------------------- Cartesian Forces: Max 0.041123434 RMS 0.012017600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004257 at pt 45 Maximum DWI gradient std dev = 0.003058178 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 1.59177 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319022 -1.326462 0.072283 2 6 0 -2.384365 -0.677012 -0.679114 3 6 0 -2.384930 0.676085 -0.677998 4 6 0 -1.320157 1.325209 0.074482 5 6 0 -1.037138 0.759710 1.441515 6 6 0 -1.036561 -0.762986 1.440272 7 1 0 -3.044273 -1.277353 -1.318093 8 1 0 -1.791830 -1.144782 2.177019 9 1 0 -1.267443 2.429266 0.021284 10 1 0 -1.792613 1.139732 2.178967 11 1 0 -1.265368 -2.430387 0.017273 12 1 0 -3.045334 1.276922 -1.316001 13 6 0 0.137594 -0.746779 -1.004867 14 1 0 -0.043100 -1.291696 -1.945045 15 6 0 0.136974 0.748518 -1.003692 16 1 0 -0.044258 1.294777 -1.942983 17 6 0 1.354830 -1.139282 -0.225702 18 6 0 1.353925 1.140821 -0.223983 19 8 0 1.822593 2.217388 0.112614 20 8 0 1.824301 -2.215987 0.109325 21 8 0 2.007817 0.000649 0.277758 22 1 0 -0.035143 1.139306 1.783557 23 1 0 -0.034316 -1.142382 1.781800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456482 0.000000 3 C 2.389409 1.353097 0.000000 4 C 2.651672 2.389421 1.456478 0.000000 5 C 2.511249 2.894177 2.513140 1.506210 0.000000 6 C 1.506215 2.513118 2.894148 2.511248 1.522697 7 H 2.216315 1.097353 2.158790 3.418358 3.974124 8 H 2.164825 2.954217 3.437796 3.277803 2.176606 9 H 3.756429 3.374468 2.193494 1.106594 2.203977 10 H 3.277883 3.437929 2.954329 2.164827 1.122049 11 H 1.106596 2.193498 3.374462 3.756431 3.501040 12 H 3.418347 2.158787 1.097354 2.216305 3.450255 13 C 1.902108 2.543867 2.914535 2.753755 3.103916 14 H 2.387216 2.731656 3.310852 3.543664 4.082300 15 C 2.753759 2.914556 2.543880 1.902174 2.712509 16 H 3.543616 3.310803 2.731614 2.387260 3.567483 17 C 2.696909 3.794846 4.181619 3.649573 3.479554 18 C 3.649645 4.181683 3.794885 2.696998 2.938760 19 O 4.736058 5.167483 4.550158 3.267158 3.474027 20 O 3.266973 4.550050 5.167358 4.735917 4.337896 21 O 3.587660 4.545998 4.545978 3.587645 3.346978 22 H 3.264478 3.857798 3.434433 2.146337 1.124758 23 H 2.146347 3.434443 3.857825 3.264556 2.177016 6 7 8 9 10 6 C 0.000000 7 H 3.450227 0.000000 8 H 1.122049 3.715104 0.000000 9 H 3.501044 4.323203 4.206660 0.000000 10 H 2.176607 4.431522 2.284514 2.567937 0.000000 11 H 2.203976 2.505433 2.567965 4.859655 4.206740 12 H 3.974095 2.554276 4.431378 2.505419 3.715230 13 C 2.712492 3.240972 3.742390 3.621378 4.173898 14 H 3.567474 3.065994 4.480073 4.383038 5.097069 15 C 3.103996 3.784618 4.173941 2.418239 3.742416 16 H 4.082336 4.000804 5.097045 2.577129 4.480096 17 C 2.938677 4.534809 3.959111 4.435296 4.569763 18 C 3.479749 5.137003 4.569963 2.931180 3.959150 19 O 4.338210 6.160075 5.350701 3.098638 4.301264 20 O 3.473783 5.159610 4.301074 5.580772 5.350358 21 O 3.347061 5.450106 4.399604 4.085498 4.399474 22 H 2.177015 4.951297 2.908232 2.507622 1.801402 23 H 1.124757 4.322893 1.801404 4.168535 2.908159 11 12 13 14 15 11 H 0.000000 12 H 4.323198 0.000000 13 C 2.418182 3.784600 0.000000 14 H 2.577062 4.000863 1.101598 0.000000 15 C 3.621376 3.240962 1.495298 2.254117 0.000000 16 H 4.382985 3.065923 2.254126 2.586473 1.101595 17 C 2.931114 5.136948 1.497606 2.221167 2.377442 18 C 4.435361 4.534811 2.377452 3.291029 1.497604 19 O 5.580896 5.159664 3.588074 4.475314 2.499005 20 O 3.098467 6.159977 2.498996 2.926079 3.588059 21 O 4.085527 5.450072 2.387784 3.288961 2.387776 22 H 4.168444 4.322899 3.370826 4.451102 2.819769 23 H 2.507589 4.951326 2.819853 3.729846 3.371025 16 17 18 19 20 16 H 0.000000 17 C 3.291070 0.000000 18 C 2.221166 2.280104 0.000000 19 O 2.926059 3.405949 1.221451 0.000000 20 O 4.475371 1.221450 3.405952 4.433377 0.000000 21 O 3.288992 1.406878 1.406880 2.230586 2.230588 22 H 3.729793 3.340824 2.441256 2.721304 4.185520 23 H 4.451275 2.441270 3.341167 4.185970 2.721077 21 22 23 21 O 0.000000 22 H 2.781665 0.000000 23 H 2.781901 2.281688 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2394751 0.8977664 0.6824069 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4209132355 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000124 0.000000 0.000114 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. 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) = -0.869213653756E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9982 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 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= 69 RMS=1.28D-02 Max=1.00D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.57D-03 Max=1.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.04D-04 Max=4.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.06D-04 Max=6.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.99D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.42D-06 Max=3.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.06D-07 Max=9.12D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=1.83D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=3.46D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.55766 -1.45770 -1.44481 -1.36682 -1.21259 Alpha occ. eigenvalues -- -1.19334 -1.17403 -0.97087 -0.88086 -0.87828 Alpha occ. eigenvalues -- -0.83571 -0.79893 -0.67866 -0.66202 -0.65727 Alpha occ. eigenvalues -- -0.65686 -0.63094 -0.58845 -0.58378 -0.55972 Alpha occ. eigenvalues -- -0.55703 -0.54394 -0.53800 -0.52446 -0.51861 Alpha occ. eigenvalues -- -0.48780 -0.47483 -0.45506 -0.44890 -0.44726 Alpha occ. eigenvalues -- -0.43083 -0.42588 -0.38501 -0.37490 Alpha virt. eigenvalues -- -0.01363 0.01226 0.02578 0.05628 0.06635 Alpha virt. eigenvalues -- 0.07612 0.09432 0.10764 0.11558 0.11616 Alpha virt. eigenvalues -- 0.12150 0.12319 0.12717 0.12985 0.13966 Alpha virt. eigenvalues -- 0.14513 0.14540 0.15085 0.15509 0.15614 Alpha virt. eigenvalues -- 0.15936 0.16332 0.16892 0.17936 0.19043 Alpha virt. eigenvalues -- 0.19356 0.22552 0.22924 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55766 -1.45770 -1.44481 -1.36682 -1.21259 1 1 C 1S 0.18841 -0.30686 0.03666 0.03701 -0.04805 2 1PX 0.01300 0.03736 0.01282 -0.00930 0.06176 3 1PY 0.05026 -0.08323 -0.00182 0.00424 -0.01500 4 1PZ -0.00132 -0.00930 -0.00138 0.00626 -0.08876 5 2 C 1S 0.15550 -0.32861 0.00946 0.04294 -0.07041 6 1PX 0.04453 -0.06658 0.00518 0.00457 0.01550 7 1PY 0.02721 -0.06195 -0.00618 0.00761 -0.01705 8 1PZ 0.02457 -0.04855 0.00220 0.00709 -0.03307 9 3 C 1S 0.15550 -0.32861 -0.00957 0.04294 -0.07043 10 1PX 0.04456 -0.06663 -0.00520 0.00457 0.01548 11 1PY -0.02721 0.06197 -0.00616 -0.00762 0.01710 12 1PZ 0.02453 -0.04844 -0.00223 0.00708 -0.03305 13 4 C 1S 0.18840 -0.30685 -0.03676 0.03700 -0.04811 14 1PX 0.01304 0.03730 -0.01281 -0.00930 0.06174 15 1PY -0.05024 0.08328 -0.00181 -0.00426 0.01520 16 1PZ -0.00140 -0.00916 0.00138 0.00625 -0.08873 17 5 C 1S 0.16351 -0.27456 -0.01916 0.03914 -0.23933 18 1PX 0.00297 0.02518 -0.00452 -0.00512 0.02285 19 1PY -0.02289 0.04148 -0.00986 -0.00364 0.04617 20 1PZ -0.04649 0.06844 0.00726 -0.00591 -0.00818 21 6 C 1S 0.16351 -0.27456 0.01907 0.03914 -0.23930 22 1PX 0.00296 0.02520 0.00454 -0.00512 0.02288 23 1PY 0.02297 -0.04156 -0.00986 0.00365 -0.04615 24 1PZ -0.04645 0.06838 -0.00726 -0.00591 -0.00827 25 7 H 1S 0.03788 -0.08468 0.00331 0.01195 -0.01871 26 8 H 1S 0.04536 -0.08553 0.00532 0.01391 -0.09247 27 9 H 1S 0.05368 -0.08137 -0.01737 0.01387 -0.00761 28 10 H 1S 0.04536 -0.08553 -0.00535 0.01391 -0.09248 29 11 H 1S 0.05368 -0.08138 0.01734 0.01388 -0.00759 30 12 H 1S 0.03788 -0.08468 -0.00334 0.01195 -0.01872 31 13 C 1S 0.27205 -0.08153 0.07326 -0.06192 0.47217 32 1PX 0.04278 0.08221 0.03382 -0.02275 0.05355 33 1PY 0.04657 -0.01683 -0.04406 -0.04886 0.10195 34 1PZ 0.05794 -0.00934 0.02434 -0.00523 -0.01041 35 14 H 1S 0.07417 -0.03153 0.02693 -0.00829 0.15926 36 15 C 1S 0.27204 -0.08150 -0.07330 -0.06192 0.47215 37 1PX 0.04282 0.08221 -0.03376 -0.02279 0.05364 38 1PY -0.04663 0.01693 -0.04404 0.04884 -0.10189 39 1PZ 0.05786 -0.00930 -0.02441 -0.00515 -0.01057 40 16 H 1S 0.07417 -0.03152 -0.02694 -0.00829 0.15925 41 17 C 1S 0.35922 0.18410 0.33556 0.05487 0.10105 42 1PX 0.01468 0.08752 0.07316 0.02979 -0.16608 43 1PY 0.06364 0.00003 -0.17470 -0.29589 0.00849 44 1PZ 0.02738 0.04494 0.05581 0.02013 -0.12919 45 18 C 1S 0.35921 0.18421 -0.33551 0.05488 0.10105 46 1PX 0.01474 0.08754 -0.07300 0.02957 -0.16607 47 1PY -0.06367 0.00002 -0.17466 0.29588 -0.00843 48 1PZ 0.02728 0.04495 -0.05605 0.02057 -0.12920 49 19 O 1S 0.21401 0.21105 -0.54353 0.50037 -0.07863 50 1PX -0.03652 -0.01734 0.07135 -0.06029 -0.02721 51 1PY -0.09150 -0.07354 0.15848 -0.09555 0.01739 52 1PZ -0.02215 -0.01711 0.04977 -0.04272 -0.02341 53 20 O 1S 0.21402 0.21089 0.54360 0.50036 -0.07864 54 1PX -0.03659 -0.01737 -0.07147 -0.06036 -0.02719 55 1PY 0.09151 0.07350 0.15852 0.09556 -0.01738 56 1PZ -0.02202 -0.01699 -0.04954 -0.04258 -0.02344 57 21 O 1S 0.46369 0.34284 0.00004 -0.49863 -0.40078 58 1PX -0.11540 -0.04968 0.00004 0.08906 -0.02563 59 1PY 0.00001 0.00003 -0.12369 -0.00001 0.00001 60 1PZ -0.08205 -0.04649 -0.00010 0.06785 -0.02253 61 22 H 1S 0.06369 -0.07303 -0.01758 0.01259 -0.07312 62 23 H 1S 0.06369 -0.07304 0.01756 0.01259 -0.07311 6 7 8 9 10 O O O O O Eigenvalues -- -1.19334 -1.17403 -0.97087 -0.88086 -0.87828 1 1 C 1S 0.00329 0.47399 0.10757 0.39130 0.05053 2 1PX -0.11606 -0.01865 -0.08618 0.01852 -0.12004 3 1PY 0.01635 -0.00656 -0.00106 -0.09017 -0.00190 4 1PZ -0.14843 0.01635 0.05039 -0.02960 -0.24990 5 2 C 1S 0.44450 0.21510 0.09258 -0.20053 0.27697 6 1PX -0.00982 0.07415 0.01014 0.17597 0.02689 7 1PY 0.12036 -0.13422 -0.05681 -0.20172 -0.16692 8 1PZ -0.02961 0.05163 0.02474 0.10980 -0.01487 9 3 C 1S 0.44450 -0.21511 -0.09257 -0.20074 -0.27681 10 1PX -0.00972 -0.07404 -0.01010 0.17578 -0.02690 11 1PY -0.12032 -0.13419 -0.05679 0.20156 -0.16713 12 1PZ -0.02981 -0.05185 -0.02484 0.11015 0.01450 13 4 C 1S 0.00327 -0.47399 -0.10760 0.39126 -0.05084 14 1PX -0.11605 0.01865 0.08617 0.01852 0.12004 15 1PY -0.01621 -0.00652 -0.00091 0.09023 -0.00228 16 1PZ -0.14846 -0.01634 -0.05039 -0.02926 0.24992 17 5 C 1S -0.39290 -0.24555 -0.10017 -0.17656 0.37040 18 1PX -0.02776 0.01818 0.02680 -0.02935 0.01738 19 1PY 0.07496 -0.12251 -0.04885 0.14157 0.17214 20 1PZ -0.02183 0.08642 0.01486 -0.17683 0.01862 21 6 C 1S -0.39289 0.24558 0.10019 -0.17684 -0.37026 22 1PX -0.02771 -0.01808 -0.02676 -0.02925 -0.01748 23 1PY -0.07495 -0.12237 -0.04884 -0.14117 0.17227 24 1PZ -0.02196 -0.08662 -0.01493 -0.17708 -0.01820 25 7 H 1S 0.15276 0.08317 0.04238 -0.11362 0.16050 26 8 H 1S -0.13484 0.09170 0.05135 -0.09835 -0.17911 27 9 H 1S -0.00530 -0.18502 -0.03788 0.20997 -0.02626 28 10 H 1S -0.13485 -0.09169 -0.05134 -0.09822 0.17919 29 11 H 1S -0.00530 0.18502 0.03786 0.21000 0.02610 30 12 H 1S 0.15276 -0.08318 -0.04238 -0.11374 -0.16041 31 13 C 1S -0.08260 0.16244 -0.31783 -0.00860 0.10368 32 1PX -0.03755 -0.03433 -0.11114 -0.14193 -0.03382 33 1PY -0.01544 -0.08101 0.14610 -0.04599 -0.05431 34 1PZ -0.02784 0.03905 -0.03260 0.01885 -0.03356 35 14 H 1S -0.01153 0.07112 -0.13978 0.01443 0.07985 36 15 C 1S -0.08260 -0.16250 0.31784 -0.00869 -0.10367 37 1PX -0.03756 0.03439 0.11103 -0.14193 0.03397 38 1PY 0.01545 -0.08090 0.14614 0.04579 -0.05437 39 1PZ -0.02782 -0.03917 0.03282 0.01895 0.03346 40 16 H 1S -0.01153 -0.07114 0.13978 0.01436 -0.07986 41 17 C 1S -0.02648 0.05225 -0.36446 -0.10761 -0.06392 42 1PX 0.06159 -0.07137 0.09607 0.02771 -0.04937 43 1PY -0.00483 0.02797 -0.10806 -0.03017 -0.04544 44 1PZ 0.02252 -0.02518 0.06859 0.04871 -0.06246 45 18 C 1S -0.02648 -0.05226 0.36446 -0.10751 0.06399 46 1PX 0.06158 0.07137 -0.09600 0.02775 0.04939 47 1PY 0.00484 0.02799 -0.10803 0.03005 -0.04552 48 1PZ 0.02252 0.02523 -0.06875 0.04882 0.06236 49 19 O 1S 0.04205 0.10323 -0.29359 0.04783 -0.06244 50 1PX 0.01218 0.01453 -0.05650 0.01401 0.00408 51 1PY -0.00678 -0.00776 -0.09634 0.02788 -0.05126 52 1PZ 0.00027 0.00082 -0.04158 0.02192 0.02028 53 20 O 1S 0.04206 -0.10323 0.29359 0.04791 0.06241 54 1PX 0.01218 -0.01452 0.05657 0.01402 -0.00404 55 1PY 0.00679 -0.00777 -0.09636 -0.02797 -0.05121 56 1PZ 0.00028 -0.00083 0.04144 0.02186 -0.02038 57 21 O 1S 0.13424 0.00003 0.00000 0.13338 -0.00005 58 1PX 0.01594 0.00001 -0.00010 0.06783 -0.00008 59 1PY 0.00001 -0.00776 0.25269 0.00008 0.14666 60 1PZ -0.00274 -0.00001 0.00019 0.06268 0.00009 61 22 H 1S -0.15130 -0.09295 -0.02500 -0.09012 0.19119 62 23 H 1S -0.15130 0.09296 0.02502 -0.09027 -0.19112 11 12 13 14 15 O O O O O Eigenvalues -- -0.83571 -0.79893 -0.67866 -0.66202 -0.65727 1 1 C 1S -0.03252 0.10601 0.00256 0.00343 -0.04341 2 1PX 0.13126 -0.03013 -0.00775 0.13840 0.10776 3 1PY -0.00864 -0.06815 -0.20119 -0.19379 0.18781 4 1PZ 0.03092 0.04406 -0.04341 -0.03571 -0.04960 5 2 C 1S -0.17202 0.01634 0.01618 0.03266 -0.01865 6 1PX 0.00360 -0.02093 -0.10201 -0.16235 0.12231 7 1PY 0.10330 -0.04277 -0.12402 -0.06973 0.15833 8 1PZ -0.00841 0.04103 -0.11949 -0.20744 0.02257 9 3 C 1S 0.17205 0.01632 0.01620 0.03276 -0.01594 10 1PX -0.00371 -0.02097 -0.10212 -0.16245 0.12114 11 1PY 0.10325 0.04268 0.12414 0.06999 -0.15680 12 1PZ 0.00857 0.04110 -0.11929 -0.20736 0.02147 13 4 C 1S 0.03248 0.10601 0.00255 0.00332 -0.04602 14 1PX -0.13125 -0.03018 -0.00794 0.13818 0.10651 15 1PY -0.00871 0.06805 0.20124 0.19392 -0.18901 16 1PZ -0.03093 0.04417 -0.04307 -0.03541 -0.04971 17 5 C 1S -0.05470 -0.05651 0.03435 -0.00596 -0.01260 18 1PX -0.02091 -0.00248 -0.00865 0.21365 0.12510 19 1PY -0.02584 0.07268 0.06561 0.10437 -0.09841 20 1PZ -0.00301 -0.06129 0.15632 0.07214 -0.09261 21 6 C 1S 0.05472 -0.05652 0.03434 -0.00604 -0.01453 22 1PX 0.02094 -0.00242 -0.00859 0.21373 0.12507 23 1PY -0.02581 -0.07258 -0.06587 -0.10430 0.09933 24 1PZ 0.00299 -0.06141 0.15621 0.07191 -0.09408 25 7 H 1S -0.10274 0.01441 0.13577 0.18225 -0.12386 26 8 H 1S 0.02028 -0.03138 0.10329 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0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.24580 42 1PX 0.00000 0.82263 43 1PY 0.00000 0.00000 0.83792 44 1PZ 0.00000 0.00000 0.00000 0.78310 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.24580 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.82257 47 1PY 0.00000 0.83790 48 1PZ 0.00000 0.00000 0.78318 49 19 O 1S 0.00000 0.00000 0.00000 1.91088 50 1PX 0.00000 0.00000 0.00000 0.00000 1.59914 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.26050 52 1PZ 0.00000 1.49527 53 20 O 1S 0.00000 0.00000 1.91088 54 1PX 0.00000 0.00000 0.00000 1.59875 55 1PY 0.00000 0.00000 0.00000 0.00000 1.26033 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.49583 57 21 O 1S 0.00000 1.88232 58 1PX 0.00000 0.00000 1.54241 59 1PY 0.00000 0.00000 0.00000 1.19099 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.64164 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.89460 62 23 H 1S 0.00000 0.89460 Gross orbital populations: 1 1 1 C 1S 1.24477 2 1PX 0.87683 3 1PY 0.99425 4 1PZ 0.91816 5 2 C 1S 1.22876 6 1PX 0.97556 7 1PY 0.95051 8 1PZ 1.00333 9 3 C 1S 1.22876 10 1PX 0.97562 11 1PY 0.95049 12 1PZ 1.00330 13 4 C 1S 1.24478 14 1PX 0.87679 15 1PY 0.99437 16 1PZ 0.91807 17 5 C 1S 1.21831 18 1PX 1.04308 19 1PY 0.95122 20 1PZ 0.95013 21 6 C 1S 1.21831 22 1PX 1.04310 23 1PY 0.95130 24 1PZ 0.95004 25 7 H 1S 0.85791 26 8 H 1S 0.89723 27 9 H 1S 0.87195 28 10 H 1S 0.89723 29 11 H 1S 0.87195 30 12 H 1S 0.85791 31 13 C 1S 1.26173 32 1PX 0.95383 33 1PY 0.94855 34 1PZ 1.02849 35 14 H 1S 0.84687 36 15 C 1S 1.26174 37 1PX 0.95389 38 1PY 0.94856 39 1PZ 1.02843 40 16 H 1S 0.84687 41 17 C 1S 1.24580 42 1PX 0.82263 43 1PY 0.83792 44 1PZ 0.78310 45 18 C 1S 1.24580 46 1PX 0.82257 47 1PY 0.83790 48 1PZ 0.78318 49 19 O 1S 1.91088 50 1PX 1.59914 51 1PY 1.26050 52 1PZ 1.49527 53 20 O 1S 1.91088 54 1PX 1.59875 55 1PY 1.26033 56 1PZ 1.49583 57 21 O 1S 1.88232 58 1PX 1.54241 59 1PY 1.19099 60 1PZ 1.64164 61 22 H 1S 0.89460 62 23 H 1S 0.89460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.034020 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158160 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.158166 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.034009 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.162740 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.162741 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857912 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897228 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871952 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897227 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871952 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857913 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.192600 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846871 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.192620 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.846869 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.689445 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.689443 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.265784 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265789 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.257353 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.894605 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.894602 Mulliken charges: 1 1 C -0.034020 2 C -0.158160 3 C -0.158166 4 C -0.034009 5 C -0.162740 6 C -0.162741 7 H 0.142088 8 H 0.102772 9 H 0.128048 10 H 0.102773 11 H 0.128048 12 H 0.142087 13 C -0.192600 14 H 0.153129 15 C -0.192620 16 H 0.153131 17 C 0.310555 18 C 0.310557 19 O -0.265784 20 O -0.265789 21 O -0.257353 22 H 0.105395 23 H 0.105398 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.094028 2 C -0.016072 3 C -0.016079 4 C 0.094039 5 C 0.045429 6 C 0.045429 13 C -0.039471 15 C -0.039489 17 C 0.310555 18 C 0.310557 19 O -0.265784 20 O -0.265789 21 O -0.257353 APT charges: 1 1 C -0.034020 2 C -0.158160 3 C -0.158166 4 C -0.034009 5 C -0.162740 6 C -0.162741 7 H 0.142088 8 H 0.102772 9 H 0.128048 10 H 0.102773 11 H 0.128048 12 H 0.142087 13 C -0.192600 14 H 0.153129 15 C -0.192620 16 H 0.153131 17 C 0.310555 18 C 0.310557 19 O -0.265784 20 O -0.265789 21 O -0.257353 22 H 0.105395 23 H 0.105398 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094028 2 C -0.016072 3 C -0.016079 4 C 0.094039 5 C 0.045429 6 C 0.045429 13 C -0.039471 15 C -0.039489 17 C 0.310555 18 C 0.310557 19 O -0.265784 20 O -0.265789 21 O -0.257353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2336 Y= -0.0007 Z= -1.8725 Tot= 5.5585 N-N= 4.724209132355D+02 E-N=-8.470248691111D+02 KE=-4.718721937445D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.557659 -1.385494 2 O -1.457699 -1.320248 3 O -1.444810 -1.219114 4 O -1.366820 -1.142470 5 O -1.212586 -1.107623 6 O -1.193344 -1.111801 7 O -1.174026 -1.100008 8 O -0.970870 -0.881704 9 O -0.880865 -0.824286 10 O -0.878276 -0.835068 11 O -0.835714 -0.757744 12 O -0.798929 -0.744501 13 O -0.678660 -0.642003 14 O -0.662018 -0.628885 15 O -0.657266 -0.613419 16 O -0.656857 -0.645863 17 O -0.630945 -0.596801 18 O -0.588447 -0.527279 19 O -0.583779 -0.556876 20 O -0.559717 -0.527354 21 O -0.557028 -0.501384 22 O -0.543944 -0.508092 23 O -0.537999 -0.511533 24 O -0.524456 -0.510556 25 O -0.518614 -0.512947 26 O -0.487798 -0.477674 27 O -0.474829 -0.493418 28 O -0.455062 -0.424102 29 O -0.448897 -0.449613 30 O -0.447257 -0.445062 31 O -0.430834 -0.397566 32 O -0.425878 -0.399035 33 O -0.385010 -0.413198 34 O -0.374900 -0.380889 35 V -0.013635 -0.286496 36 V 0.012264 -0.279985 37 V 0.025785 -0.256904 38 V 0.056283 -0.235473 39 V 0.066349 -0.242953 40 V 0.076117 -0.254341 41 V 0.094324 -0.238566 42 V 0.107642 -0.203596 43 V 0.115579 -0.237729 44 V 0.116165 -0.236348 45 V 0.121501 -0.280648 46 V 0.123187 -0.224868 47 V 0.127168 -0.302069 48 V 0.129851 -0.276280 49 V 0.139660 -0.267476 50 V 0.145131 -0.260280 51 V 0.145404 -0.231705 52 V 0.150850 -0.241406 53 V 0.155087 -0.251297 54 V 0.156140 -0.271268 55 V 0.159355 -0.265553 56 V 0.163324 -0.231992 57 V 0.168917 -0.243485 58 V 0.179359 -0.184418 59 V 0.190427 -0.175781 60 V 0.193562 -0.111923 61 V 0.225517 -0.080692 62 V 0.229236 -0.088956 Total kinetic energy from orbitals=-4.718721937445D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.691 -0.012 98.611 2.836 0.040 47.951 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043332009 0.013196651 -0.027639895 2 6 -0.002961781 0.003109951 -0.003179307 3 6 -0.002962093 -0.003105216 -0.003183221 4 6 0.043342821 -0.013112704 -0.027662735 5 6 0.000722176 0.000010756 -0.003278362 6 6 0.000723255 -0.000005046 -0.003278426 7 1 -0.002115019 -0.000757220 0.002876848 8 1 -0.001056665 -0.000447001 -0.001863586 9 1 0.000712663 -0.000670980 -0.000658844 10 1 -0.001057512 0.000449053 -0.001862876 11 1 0.000711490 0.000672724 -0.000657464 12 1 -0.002116274 0.000750806 0.002878456 13 6 -0.036623552 -0.012354708 0.035050525 14 1 0.001373684 0.001939307 0.000082663 15 6 -0.036632381 0.012265824 0.035069347 16 1 0.001375148 -0.001938313 0.000079275 17 6 -0.004160908 -0.000177774 0.002824227 18 6 -0.004163330 0.000168909 0.002824786 19 8 0.001836574 -0.001520689 -0.001522673 20 8 0.001839014 0.001522714 -0.001520354 21 8 -0.001328735 0.000005041 -0.007584842 22 1 -0.000395274 -0.000104227 0.001103304 23 1 -0.000395311 0.000102142 0.001103156 ------------------------------------------------------------------- Cartesian Forces: Max 0.043342821 RMS 0.012816971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003465 at pt 29 Maximum DWI gradient std dev = 0.002300208 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 1.85707 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303003 -1.321501 0.061929 2 6 0 -2.385332 -0.675948 -0.680187 3 6 0 -2.385898 0.675023 -0.679073 4 6 0 -1.304134 1.320279 0.064119 5 6 0 -1.036819 0.759707 1.440153 6 6 0 -1.036242 -0.762980 1.438910 7 1 0 -3.053594 -1.280817 -1.305361 8 1 0 -1.796654 -1.146777 2.168465 9 1 0 -1.264017 2.426274 0.018209 10 1 0 -1.797440 1.141736 2.170417 11 1 0 -1.261947 -2.427387 0.014204 12 1 0 -3.054660 1.280357 -1.303262 13 6 0 0.124017 -0.751181 -0.991735 14 1 0 -0.037819 -1.283401 -1.944453 15 6 0 0.123395 0.752886 -0.990553 16 1 0 -0.038971 1.286486 -1.942405 17 6 0 1.353180 -1.139346 -0.224528 18 6 0 1.352274 1.140882 -0.222809 19 8 0 1.823116 2.216950 0.112152 20 8 0 1.824825 -2.215549 0.108864 21 8 0 2.007467 0.000650 0.275574 22 1 0 -0.036940 1.138935 1.788472 23 1 0 -0.036113 -1.142020 1.786714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462502 0.000000 3 C 2.389112 1.350971 0.000000 4 C 2.641782 2.389122 1.462499 0.000000 5 C 2.510335 2.894034 2.513623 1.509691 0.000000 6 C 1.509697 2.513601 2.894007 2.510336 1.522688 7 H 2.221645 1.096943 2.159483 3.420788 3.971016 8 H 2.170648 2.946700 3.431418 3.279819 2.177721 9 H 3.748233 3.371777 2.193558 1.107674 2.202496 10 H 3.279897 3.431550 2.946811 2.170649 1.121506 11 H 1.107676 2.193561 3.371771 3.748236 3.498797 12 H 3.420777 2.159479 1.096944 2.221636 3.445154 13 C 1.863293 2.529734 2.903702 2.728625 3.089402 14 H 2.372280 2.734627 3.309091 3.523786 4.077726 15 C 2.728628 2.903722 2.529749 1.863359 2.693413 16 H 3.523738 3.309041 2.734586 2.372324 3.565796 17 C 2.677787 3.794580 4.180818 3.632408 3.477019 18 C 3.632479 4.180881 3.794618 2.677875 2.935729 19 O 4.721841 5.167949 4.551854 3.253617 3.473669 20 O 3.253434 4.551747 5.167827 4.721702 4.337452 21 O 3.571126 4.546201 4.546183 3.571111 3.346654 22 H 3.261536 3.860444 3.438255 2.147571 1.124677 23 H 2.147581 3.438263 3.860471 3.261615 2.176714 6 7 8 9 10 6 C 0.000000 7 H 3.445125 0.000000 8 H 1.121506 3.696665 0.000000 9 H 3.498802 4.323997 4.204045 0.000000 10 H 2.177721 4.419018 2.288514 2.562533 0.000000 11 H 2.202494 2.503172 2.562560 4.853663 4.204123 12 H 3.970988 2.561176 4.418874 2.503160 3.696790 13 C 2.693395 3.236678 3.719185 3.611488 4.156241 14 H 3.565786 3.082749 4.475294 4.372332 5.090158 15 C 3.089482 3.785275 4.156284 2.396401 3.719212 16 H 4.077763 4.010589 5.090134 2.577569 4.475318 17 C 2.935645 4.539589 3.955745 4.429705 4.567877 18 C 3.477213 5.142783 4.568076 2.924945 3.955784 19 O 4.337764 6.166524 5.352178 3.095648 4.301275 20 O 3.473425 5.164565 4.301085 5.576351 5.351838 21 O 3.346737 5.454892 4.401245 4.080747 4.401117 22 H 2.176713 4.952495 2.909548 2.509341 1.801458 23 H 1.124676 4.322659 1.801460 4.167503 2.909475 11 12 13 14 15 11 H 0.000000 12 H 4.323991 0.000000 13 C 2.396346 3.785259 0.000000 14 H 2.577504 4.010650 1.103232 0.000000 15 C 3.611488 3.236672 1.504068 2.254414 0.000000 16 H 4.372280 3.082682 2.254423 2.569888 1.103229 17 C 2.924881 5.142731 1.500040 2.216703 2.383214 18 C 4.429770 4.539592 2.383226 3.282311 1.500038 19 O 5.576475 5.164621 3.593787 4.466000 2.499699 20 O 3.095480 6.166428 2.499688 2.924800 3.593771 21 O 4.080777 5.454861 2.391381 3.280320 2.391373 22 H 4.167412 4.322668 3.365709 4.449993 2.810288 23 H 2.509308 4.952524 2.810369 3.733845 3.365906 16 17 18 19 20 16 H 0.000000 17 C 3.282353 0.000000 18 C 2.216703 2.280228 0.000000 19 O 2.924780 3.405718 1.221398 0.000000 20 O 4.466059 1.221398 3.405721 4.432500 0.000000 21 O 3.280352 1.406337 1.406340 2.229950 2.229952 22 H 3.733794 3.342927 2.444416 2.726164 4.188056 23 H 4.450166 2.444429 3.343268 4.188505 2.725937 21 22 23 21 O 0.000000 22 H 2.786423 0.000000 23 H 2.786658 2.280957 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2431096 0.9006545 0.6835204 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7949552074 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000145 0.000000 0.000129 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. 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) = -0.954823427359E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9980 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 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= 69 RMS=1.28D-02 Max=9.96D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.98D-04 Max=4.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.03D-04 Max=6.28D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=1.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.31D-06 Max=3.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.44D-07 Max=7.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.08D-07 Max=9.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.72D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=2.93D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.55961 -1.45862 -1.44581 -1.36754 -1.21153 Alpha occ. eigenvalues -- -1.19264 -1.17463 -0.97104 -0.88191 -0.87668 Alpha occ. eigenvalues -- -0.83670 -0.79848 -0.67939 -0.66195 -0.65845 Alpha occ. eigenvalues -- -0.65795 -0.63119 -0.58880 -0.58401 -0.56086 Alpha occ. eigenvalues -- -0.55519 -0.54433 -0.53803 -0.52386 -0.51667 Alpha occ. eigenvalues -- -0.48951 -0.47549 -0.45568 -0.44818 -0.44672 Alpha occ. eigenvalues -- -0.43126 -0.42658 -0.39130 -0.37691 Alpha virt. eigenvalues -- -0.01032 0.01763 0.02492 0.05695 0.06593 Alpha virt. eigenvalues -- 0.07914 0.09361 0.10660 0.11317 0.11622 Alpha virt. eigenvalues -- 0.12197 0.12282 0.12800 0.13040 0.13851 Alpha virt. eigenvalues -- 0.14427 0.14484 0.15065 0.15557 0.15673 Alpha virt. eigenvalues -- 0.15978 0.16389 0.16874 0.17957 0.19084 Alpha virt. eigenvalues -- 0.19275 0.22462 0.22836 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55961 -1.45862 -1.44581 -1.36754 -1.21153 1 1 C 1S 0.19322 -0.30380 0.03792 -0.03716 -0.04725 2 1PX 0.01400 0.03683 0.01344 0.00931 0.06787 3 1PY 0.05138 -0.08209 -0.00195 -0.00401 -0.01508 4 1PZ -0.00174 -0.00873 -0.00153 -0.00615 -0.08946 5 2 C 1S 0.15778 -0.32429 0.00958 -0.04324 -0.08373 6 1PX 0.04574 -0.06661 0.00530 -0.00474 0.01598 7 1PY 0.02789 -0.06177 -0.00627 -0.00775 -0.02082 8 1PZ 0.02457 -0.04701 0.00220 -0.00694 -0.03304 9 3 C 1S 0.15778 -0.32429 -0.00970 -0.04324 -0.08375 10 1PX 0.04576 -0.06666 -0.00532 -0.00475 0.01595 11 1PY -0.02789 0.06179 -0.00625 0.00775 0.02087 12 1PZ 0.02452 -0.04690 -0.00223 -0.00693 -0.03301 13 4 C 1S 0.19321 -0.30379 -0.03802 -0.03715 -0.04732 14 1PX 0.01404 0.03676 -0.01342 0.00931 0.06785 15 1PY -0.05137 0.08214 -0.00194 0.00402 0.01528 16 1PZ -0.00183 -0.00860 0.00153 -0.00614 -0.08943 17 5 C 1S 0.16556 -0.26991 -0.01941 -0.03899 -0.24054 18 1PX 0.00339 0.02405 -0.00460 0.00501 0.02380 19 1PY -0.02331 0.04105 -0.00998 0.00363 0.04673 20 1PZ -0.04760 0.06799 0.00744 0.00600 -0.00818 21 6 C 1S 0.16556 -0.26991 0.01932 -0.03900 -0.24051 22 1PX 0.00337 0.02408 0.00462 0.00501 0.02383 23 1PY 0.02339 -0.04113 -0.00998 -0.00363 -0.04671 24 1PZ -0.04756 0.06793 -0.00744 0.00600 -0.00827 25 7 H 1S 0.03830 -0.08341 0.00336 -0.01205 -0.02334 26 8 H 1S 0.04581 -0.08394 0.00539 -0.01384 -0.09323 27 9 H 1S 0.05484 -0.08066 -0.01778 -0.01407 -0.00783 28 10 H 1S 0.04581 -0.08394 -0.00541 -0.01384 -0.09324 29 11 H 1S 0.05484 -0.08066 0.01776 -0.01407 -0.00780 30 12 H 1S 0.03830 -0.08341 -0.00338 -0.01205 -0.02335 31 13 C 1S 0.27447 -0.08654 0.07402 0.05823 0.47008 32 1PX 0.04064 0.08441 0.03388 0.02282 0.05529 33 1PY 0.04643 -0.01756 -0.04403 0.04787 0.10023 34 1PZ 0.05790 -0.01039 0.02422 0.00473 -0.01111 35 14 H 1S 0.07519 -0.03226 0.02713 0.00755 0.15945 36 15 C 1S 0.27446 -0.08650 -0.07405 0.05823 0.47006 37 1PX 0.04068 0.08440 -0.03382 0.02286 0.05538 38 1PY -0.04649 0.01767 -0.04401 -0.04786 -0.10018 39 1PZ 0.05783 -0.01035 -0.02429 0.00466 -0.01127 40 16 H 1S 0.07519 -0.03225 -0.02714 0.00755 0.15944 41 17 C 1S 0.35688 0.18789 0.33570 -0.05456 0.10221 42 1PX 0.01338 0.09007 0.07331 -0.02872 -0.16673 43 1PY 0.06325 0.00000 -0.17455 0.29588 0.00958 44 1PZ 0.02710 0.04608 0.05559 -0.01907 -0.12745 45 18 C 1S 0.35686 0.18800 -0.33565 -0.05457 0.10220 46 1PX 0.01343 0.09010 -0.07315 -0.02850 -0.16672 47 1PY -0.06329 0.00006 -0.17451 -0.29588 -0.00951 48 1PZ 0.02700 0.04610 -0.05583 -0.01951 -0.12745 49 19 O 1S 0.21171 0.21591 -0.54322 -0.49908 -0.08026 50 1PX -0.03657 -0.01785 0.07171 0.06060 -0.02740 51 1PY -0.09061 -0.07523 0.15842 0.09508 0.01728 52 1PZ -0.02180 -0.01735 0.04951 0.04257 -0.02310 53 20 O 1S 0.21173 0.21574 0.54329 -0.49907 -0.08027 54 1PX -0.03664 -0.01788 -0.07183 0.06067 -0.02739 55 1PY 0.09062 0.07519 0.15846 -0.09509 -0.01727 56 1PZ -0.02167 -0.01722 -0.04928 0.04243 -0.02313 57 21 O 1S 0.45915 0.35108 0.00004 0.50259 -0.39492 58 1PX -0.11496 -0.05093 0.00004 -0.08953 -0.02685 59 1PY 0.00001 0.00003 -0.12389 0.00001 0.00001 60 1PZ -0.08073 -0.04715 -0.00010 -0.06765 -0.02278 61 22 H 1S 0.06415 -0.07169 -0.01760 -0.01253 -0.07314 62 23 H 1S 0.06415 -0.07169 0.01758 -0.01254 -0.07313 6 7 8 9 10 O O O O O Eigenvalues -- -1.19264 -1.17463 -0.97104 -0.88191 -0.87668 1 1 C 1S 0.00169 0.47229 0.11184 0.38873 0.04991 2 1PX -0.11535 -0.01615 -0.09008 0.01997 -0.11185 3 1PY 0.01602 -0.00774 -0.00182 -0.08708 -0.00245 4 1PZ -0.14825 0.01519 0.05323 -0.03140 -0.24799 5 2 C 1S 0.44502 0.21159 0.09660 -0.20065 0.26788 6 1PX -0.00999 0.07423 0.01122 0.17693 0.02679 7 1PY 0.12161 -0.13217 -0.05933 -0.19825 -0.16168 8 1PZ -0.03040 0.04992 0.02517 0.10605 -0.01589 9 3 C 1S 0.44502 -0.21160 -0.09659 -0.20076 -0.26778 10 1PX -0.00989 -0.07412 -0.01118 0.17675 -0.02674 11 1PY -0.12157 -0.13215 -0.05931 0.19815 -0.16184 12 1PZ -0.03060 -0.05013 -0.02527 0.10639 0.01557 13 4 C 1S 0.00168 -0.47229 -0.11187 0.38870 -0.05011 14 1PX -0.11534 0.01615 0.09007 0.01994 0.11185 15 1PY -0.01588 -0.00770 -0.00166 0.08715 -0.00281 16 1PZ -0.14828 -0.01518 -0.05322 -0.03114 0.24800 17 5 C 1S -0.39467 -0.24294 -0.10619 -0.17566 0.36932 18 1PX -0.02803 0.01654 0.02708 -0.02700 0.01700 19 1PY 0.07556 -0.12103 -0.05169 0.13837 0.17142 20 1PZ -0.02178 0.08623 0.01590 -0.17527 0.01912 21 6 C 1S -0.39466 0.24297 0.10621 -0.17583 -0.36924 22 1PX -0.02797 -0.01644 -0.02704 -0.02689 -0.01711 23 1PY -0.07555 -0.12090 -0.05168 -0.13803 0.17151 24 1PZ -0.02191 -0.08643 -0.01597 -0.17551 -0.01876 25 7 H 1S 0.15267 0.08206 0.04455 -0.11336 0.15592 26 8 H 1S -0.13520 0.09054 0.05417 -0.09804 -0.17923 27 9 H 1S -0.00559 -0.18480 -0.04067 0.20668 -0.02621 28 10 H 1S -0.13521 -0.09053 -0.05416 -0.09796 0.17928 29 11 H 1S -0.00559 0.18480 0.04066 0.20670 0.02611 30 12 H 1S 0.15267 -0.08206 -0.04455 -0.11342 -0.15586 31 13 C 1S -0.07521 0.17207 -0.31488 -0.00858 0.11371 32 1PX -0.03785 -0.03603 -0.11278 -0.15115 -0.03588 33 1PY -0.01340 -0.08491 0.14270 -0.04754 -0.05891 34 1PZ -0.02920 0.04102 -0.03053 0.02055 -0.03600 35 14 H 1S -0.00891 0.07374 -0.13814 0.01296 0.08562 36 15 C 1S -0.07521 -0.17214 0.31489 -0.00865 -0.11371 37 1PX -0.03786 0.03609 0.11267 -0.15116 0.03600 38 1PY 0.01342 -0.08479 0.14274 0.04735 -0.05897 39 1PZ -0.02917 -0.04116 0.03074 0.02065 0.03589 40 16 H 1S -0.00891 -0.07376 0.13814 0.01292 -0.08563 41 17 C 1S -0.02544 0.05474 -0.36296 -0.11573 -0.07205 42 1PX 0.05983 -0.07461 0.09502 0.03103 -0.05778 43 1PY -0.00483 0.02898 -0.10780 -0.03174 -0.05132 44 1PZ 0.02022 -0.02623 0.06674 0.05193 -0.06815 45 18 C 1S -0.02544 -0.05476 0.36297 -0.11565 0.07210 46 1PX 0.05983 0.07461 -0.09495 0.03106 0.05781 47 1PY 0.00484 0.02900 -0.10778 0.03164 -0.05139 48 1PZ 0.02023 0.02629 -0.06690 0.05203 0.06805 49 19 O 1S 0.04141 0.10720 -0.29211 0.05196 -0.06934 50 1PX 0.01194 0.01515 -0.05632 0.01580 0.00588 51 1PY -0.00654 -0.00804 -0.09640 0.02984 -0.05807 52 1PZ -0.00015 0.00094 -0.04093 0.02364 0.02154 53 20 O 1S 0.04142 -0.10720 0.29210 0.05203 0.06932 54 1PX 0.01194 -0.01514 0.05638 0.01581 -0.00584 55 1PY 0.00655 -0.00805 -0.09641 -0.02992 -0.05803 56 1PZ -0.00014 -0.00094 0.04079 0.02358 -0.02164 57 21 O 1S 0.12821 0.00003 0.00000 0.14168 -0.00003 58 1PX 0.01588 0.00001 -0.00010 0.07260 -0.00008 59 1PY 0.00001 -0.00803 0.25335 0.00006 0.16614 60 1PZ -0.00314 -0.00001 0.00019 0.06656 0.00011 61 22 H 1S -0.15211 -0.09231 -0.02759 -0.08968 0.19100 62 23 H 1S -0.15211 0.09232 0.02760 -0.08977 -0.19096 11 12 13 14 15 O O O O O Eigenvalues -- -0.83670 -0.79848 -0.67939 -0.66195 -0.65845 1 1 C 1S -0.03524 0.11287 0.00347 -0.00382 -0.22871 2 1PX 0.13972 -0.03118 -0.01712 0.15250 -0.12742 3 1PY -0.00790 -0.07301 -0.19701 -0.17467 0.11364 4 1PZ 0.03767 0.04702 -0.04241 -0.04255 0.02233 5 2 C 1S -0.18696 0.01536 0.01483 0.03153 0.24003 6 1PX 0.00252 -0.01953 -0.09595 -0.15575 -0.11693 7 1PY 0.11247 -0.04607 -0.12412 -0.05339 -0.13195 8 1PZ -0.00769 0.04248 -0.10772 -0.20577 -0.07203 9 3 C 1S 0.18699 0.01535 0.01484 0.03171 -0.23984 10 1PX -0.00264 -0.01957 -0.09606 -0.15587 0.11576 11 1PY 0.11243 0.04597 0.12422 0.05370 -0.13054 12 1PZ 0.00786 0.04255 -0.10752 -0.20574 0.07132 13 4 C 1S 0.03519 0.11288 0.00346 -0.00400 0.22910 14 1PX -0.13971 -0.03123 -0.01730 0.15226 0.12664 15 1PY -0.00796 0.07290 0.19705 0.17478 0.11569 16 1PZ -0.03768 0.04714 -0.04207 -0.04227 -0.02175 17 5 C 1S -0.06597 -0.05926 0.03555 -0.00631 -0.16695 18 1PX -0.02247 -0.00287 -0.02176 0.22402 0.00696 19 1PY -0.03095 0.07650 0.06284 0.09285 -0.05861 20 1PZ -0.00438 -0.06541 0.15497 0.06870 -0.14064 21 6 C 1S 0.06598 -0.05927 0.03554 -0.00643 0.16704 22 1PX 0.02250 -0.00281 -0.02170 0.22409 -0.00762 23 1PY -0.03092 -0.07639 -0.06310 -0.09275 -0.05987 24 1PZ 0.00435 -0.06553 0.15486 0.06845 0.14139 25 7 H 1S -0.11216 0.01472 0.12825 0.17168 0.24053 26 8 H 1S 0.02566 -0.03287 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0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.24693 42 1PX 0.00000 0.82448 43 1PY 0.00000 0.00000 0.83797 44 1PZ 0.00000 0.00000 0.00000 0.78170 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.24693 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.82442 47 1PY 0.00000 0.83794 48 1PZ 0.00000 0.00000 0.78178 49 19 O 1S 0.00000 0.00000 0.00000 1.91088 50 1PX 0.00000 0.00000 0.00000 0.00000 1.60123 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.26096 52 1PZ 0.00000 1.49140 53 20 O 1S 0.00000 0.00000 1.91088 54 1PX 0.00000 0.00000 0.00000 1.60084 55 1PY 0.00000 0.00000 0.00000 0.00000 1.26080 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.49195 57 21 O 1S 0.00000 1.88210 58 1PX 0.00000 0.00000 1.54181 59 1PY 0.00000 0.00000 0.00000 1.19082 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.64135 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.89582 62 23 H 1S 0.00000 0.89582 Gross orbital populations: 1 1 1 C 1S 1.24260 2 1PX 0.87861 3 1PY 0.99505 4 1PZ 0.91919 5 2 C 1S 1.22981 6 1PX 0.97652 7 1PY 0.95078 8 1PZ 1.00220 9 3 C 1S 1.22980 10 1PX 0.97657 11 1PY 0.95076 12 1PZ 1.00217 13 4 C 1S 1.24260 14 1PX 0.87857 15 1PY 0.99516 16 1PZ 0.91910 17 5 C 1S 1.21907 18 1PX 1.04288 19 1PY 0.95150 20 1PZ 0.94975 21 6 C 1S 1.21908 22 1PX 1.04290 23 1PY 0.95158 24 1PZ 0.94966 25 7 H 1S 0.85779 26 8 H 1S 0.89727 27 9 H 1S 0.87350 28 10 H 1S 0.89727 29 11 H 1S 0.87350 30 12 H 1S 0.85779 31 13 C 1S 1.26121 32 1PX 0.94916 33 1PY 0.94816 34 1PZ 1.02732 35 14 H 1S 0.84824 36 15 C 1S 1.26122 37 1PX 0.94921 38 1PY 0.94817 39 1PZ 1.02726 40 16 H 1S 0.84824 41 17 C 1S 1.24693 42 1PX 0.82448 43 1PY 0.83797 44 1PZ 0.78170 45 18 C 1S 1.24693 46 1PX 0.82442 47 1PY 0.83794 48 1PZ 0.78178 49 19 O 1S 1.91088 50 1PX 1.60123 51 1PY 1.26096 52 1PZ 1.49140 53 20 O 1S 1.91088 54 1PX 1.60084 55 1PY 1.26080 56 1PZ 1.49195 57 21 O 1S 1.88210 58 1PX 1.54181 59 1PY 1.19082 60 1PZ 1.64135 61 22 H 1S 0.89582 62 23 H 1S 0.89582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.035450 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159307 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159312 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.035439 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163209 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163210 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857789 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897269 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873495 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897268 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.873495 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857790 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.185843 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848238 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.185863 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848236 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.691073 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.691071 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264465 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.264470 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.256074 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.895819 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.895816 Mulliken charges: 1 1 C -0.035450 2 C -0.159307 3 C -0.159312 4 C -0.035439 5 C -0.163209 6 C -0.163210 7 H 0.142211 8 H 0.102731 9 H 0.126505 10 H 0.102732 11 H 0.126505 12 H 0.142210 13 C -0.185843 14 H 0.151762 15 C -0.185863 16 H 0.151764 17 C 0.308927 18 C 0.308929 19 O -0.264465 20 O -0.264470 21 O -0.256074 22 H 0.104181 23 H 0.104184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091055 2 C -0.017095 3 C -0.017102 4 C 0.091065 5 C 0.043704 6 C 0.043705 13 C -0.034080 15 C -0.034098 17 C 0.308927 18 C 0.308929 19 O -0.264465 20 O -0.264470 21 O -0.256074 APT charges: 1 1 C -0.035450 2 C -0.159307 3 C -0.159312 4 C -0.035439 5 C -0.163209 6 C -0.163210 7 H 0.142211 8 H 0.102731 9 H 0.126505 10 H 0.102732 11 H 0.126505 12 H 0.142210 13 C -0.185843 14 H 0.151762 15 C -0.185863 16 H 0.151764 17 C 0.308927 18 C 0.308929 19 O -0.264465 20 O -0.264470 21 O -0.256074 22 H 0.104181 23 H 0.104184 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.091055 2 C -0.017095 3 C -0.017102 4 C 0.091065 5 C 0.043704 6 C 0.043705 13 C -0.034080 15 C -0.034098 17 C 0.308927 18 C 0.308929 19 O -0.264465 20 O -0.264470 21 O -0.256074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1374 Y= -0.0007 Z= -1.9167 Tot= 5.4833 N-N= 4.727949552074D+02 E-N=-8.477434218209D+02 KE=-4.720243519177D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.559613 -1.388345 2 O -1.458615 -1.319463 3 O -1.445811 -1.219389 4 O -1.367542 -1.142267 5 O -1.211534 -1.106726 6 O -1.192640 -1.112021 7 O -1.174632 -1.101217 8 O -0.971039 -0.881478 9 O -0.881910 -0.825171 10 O -0.876684 -0.834080 11 O -0.836704 -0.758782 12 O -0.798485 -0.743909 13 O -0.679390 -0.642316 14 O -0.661949 -0.627720 15 O -0.658447 -0.644997 16 O -0.657949 -0.614363 17 O -0.631192 -0.597914 18 O -0.588801 -0.527348 19 O -0.584011 -0.557810 20 O -0.560856 -0.527888 21 O -0.555187 -0.500732 22 O -0.544333 -0.507485 23 O -0.538028 -0.511108 24 O -0.523859 -0.510563 25 O -0.516672 -0.512632 26 O -0.489510 -0.478635 27 O -0.475486 -0.493652 28 O -0.455679 -0.423576 29 O -0.448177 -0.448098 30 O -0.446724 -0.444968 31 O -0.431260 -0.398153 32 O -0.426583 -0.400524 33 O -0.391299 -0.416657 34 O -0.376905 -0.381229 35 V -0.010320 -0.284295 36 V 0.017629 -0.274597 37 V 0.024922 -0.257558 38 V 0.056950 -0.238719 39 V 0.065929 -0.241704 40 V 0.079135 -0.256137 41 V 0.093612 -0.234606 42 V 0.106597 -0.204556 43 V 0.113165 -0.232416 44 V 0.116225 -0.236338 45 V 0.121968 -0.277620 46 V 0.122821 -0.232687 47 V 0.128001 -0.301489 48 V 0.130405 -0.274700 49 V 0.138508 -0.271499 50 V 0.144274 -0.240582 51 V 0.144841 -0.258546 52 V 0.150650 -0.236782 53 V 0.155569 -0.245926 54 V 0.156731 -0.271898 55 V 0.159784 -0.264754 56 V 0.163889 -0.235581 57 V 0.168737 -0.246391 58 V 0.179574 -0.186285 59 V 0.190836 -0.166810 60 V 0.192751 -0.119739 61 V 0.224616 -0.080798 62 V 0.228365 -0.089065 Total kinetic energy from orbitals=-4.720243519177D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.498 -0.014 97.492 3.844 0.040 46.989 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044838916 0.014120685 -0.029440302 2 6 -0.002360394 0.002550468 -0.002749184 3 6 -0.002360941 -0.002546009 -0.002752254 4 6 0.044851051 -0.014032590 -0.029464925 5 6 0.001036797 -0.000016129 -0.004232593 6 6 0.001037836 0.000023843 -0.004232888 7 1 -0.002130708 -0.000794963 0.003080842 8 1 -0.001159778 -0.000470358 -0.002119944 9 1 0.000871467 -0.000755172 -0.000764008 10 1 -0.001160650 0.000472763 -0.002119157 11 1 0.000870317 0.000757239 -0.000762535 12 1 -0.002131953 0.000788183 0.003082486 13 6 -0.038148097 -0.011963390 0.037149625 14 1 0.001091671 0.001999036 0.000377032 15 6 -0.038157284 0.011870008 0.037168410 16 1 0.001093221 -0.001998766 0.000373569 17 6 -0.004968909 -0.000168180 0.003653712 18 6 -0.004971312 0.000157324 0.003654159 19 8 0.002010063 -0.001696911 -0.001878260 20 8 0.002012639 0.001699467 -0.001875563 21 8 -0.001257748 0.000005705 -0.008488132 22 1 -0.000453088 -0.000070321 0.001170086 23 1 -0.000453118 0.000068066 0.001169826 ------------------------------------------------------------------- Cartesian Forces: Max 0.044851051 RMS 0.013414932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003648 at pt 19 Maximum DWI gradient std dev = 0.001800644 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.12237 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287171 -1.316450 0.051420 2 6 0 -2.386051 -0.675110 -0.681066 3 6 0 -2.386617 0.674187 -0.679953 4 6 0 -1.288298 1.315260 0.053601 5 6 0 -1.036407 0.759695 1.438512 6 6 0 -1.035829 -0.762965 1.437269 7 1 0 -3.062557 -1.284286 -1.292315 8 1 0 -1.801698 -1.148775 2.159214 9 1 0 -1.260096 2.423067 0.014830 10 1 0 -1.802488 1.143745 2.161170 11 1 0 -1.258030 -2.424170 0.010831 12 1 0 -3.063628 1.283798 -1.290208 13 6 0 0.110524 -0.755271 -0.978454 14 1 0 -0.033881 -1.275181 -1.942648 15 6 0 0.109898 0.756943 -0.977265 16 1 0 -0.035026 1.278265 -1.940614 17 6 0 1.351314 -1.139404 -0.223112 18 6 0 1.350408 1.140936 -0.221393 19 8 0 1.823661 2.216485 0.111614 20 8 0 1.825371 -2.215083 0.108328 21 8 0 2.007148 0.000652 0.273243 22 1 0 -0.038904 1.138730 1.793441 23 1 0 -0.038078 -1.141825 1.791682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468124 0.000000 3 C 2.388791 1.349298 0.000000 4 C 2.631711 2.388801 1.468121 0.000000 5 C 2.509440 2.893583 2.513618 1.513302 0.000000 6 C 1.513307 2.513596 2.893555 2.509441 1.522660 7 H 2.226803 1.096531 2.160440 3.423028 3.967438 8 H 2.176155 2.938200 3.424353 3.281563 2.178839 9 H 3.739794 3.369087 2.193251 1.108844 2.200844 10 H 3.281639 3.424483 2.938310 2.176156 1.120986 11 H 1.108846 2.193254 3.369081 3.739797 3.496339 12 H 3.423019 2.160437 1.096532 2.226794 3.439510 13 C 1.824586 2.515502 2.892778 2.703504 3.074459 14 H 2.355577 2.735759 3.306024 3.502706 4.071612 15 C 2.703508 2.892796 2.515517 1.824652 2.673949 16 H 3.502658 3.305973 2.735718 2.355621 3.562327 17 C 2.658631 3.793836 4.179706 3.615176 3.474016 18 C 3.615245 4.179766 3.793874 2.658717 2.932152 19 O 4.707710 5.168302 4.553208 3.240349 3.473166 20 O 3.240169 4.553101 5.168182 4.707573 4.336873 21 O 3.554786 4.546159 4.546142 3.554772 3.346226 22 H 3.258945 3.862940 3.441690 2.149231 1.124568 23 H 2.149242 3.441698 3.862967 3.259025 2.176504 6 7 8 9 10 6 C 0.000000 7 H 3.439481 0.000000 8 H 1.120986 3.677116 0.000000 9 H 3.496344 4.324576 4.201163 0.000000 10 H 2.178839 4.405640 2.292521 2.556878 0.000000 11 H 2.200841 2.500768 2.556904 4.847239 4.201239 12 H 3.967410 2.568085 4.405496 2.500758 3.677241 13 C 2.673930 3.232152 3.695457 3.600978 4.138008 14 H 3.562317 3.097724 4.468381 4.360316 5.081387 15 C 3.074539 3.785544 4.138051 2.374259 3.695485 16 H 4.071649 4.019068 5.081363 2.575874 4.468406 17 C 2.932069 4.543836 3.951842 4.423491 4.565527 18 C 3.474208 5.148090 4.565724 2.917943 3.951881 19 O 4.337184 6.172645 5.353584 3.092184 4.301210 20 O 3.472924 5.169141 4.301020 5.571470 5.353246 21 O 3.346308 5.459299 4.402883 4.075507 4.402756 22 H 2.176502 4.953320 2.910998 2.510834 1.801521 23 H 1.124567 4.321898 1.801523 4.166411 2.910927 11 12 13 14 15 11 H 0.000000 12 H 4.324571 0.000000 13 C 2.374205 3.785530 0.000000 14 H 2.575810 4.019131 1.104911 0.000000 15 C 3.600978 3.232148 1.512214 2.254365 0.000000 16 H 4.360265 3.097659 2.254375 2.553447 1.104908 17 C 2.917882 5.148040 1.502551 2.212240 2.388722 18 C 4.423557 4.543841 2.388734 3.273620 1.502550 19 O 5.571594 5.169198 3.599225 4.456701 2.500581 20 O 3.092019 6.172551 2.500569 2.923480 3.599208 21 O 4.075538 5.459269 2.394859 3.271654 2.394850 22 H 4.166320 4.321909 3.360502 4.448073 2.800842 23 H 2.510801 4.953347 2.800921 3.736712 3.360697 16 17 18 19 20 16 H 0.000000 17 C 3.273664 0.000000 18 C 2.212240 2.280340 0.000000 19 O 2.923460 3.405457 1.221339 0.000000 20 O 4.456761 1.221338 3.405461 4.431569 0.000000 21 O 3.271688 1.405778 1.405781 2.229284 2.229287 22 H 3.736664 3.345009 2.447396 2.731162 4.190846 23 H 4.448245 2.447409 3.345349 4.191294 2.730935 21 22 23 21 O 0.000000 22 H 2.791515 0.000000 23 H 2.791748 2.280556 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2469330 0.9036465 0.6846596 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1930516103 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000162 0.000000 0.000140 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. 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) = -0.104364393750 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9978 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 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= 69 RMS=1.28D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=1.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.93D-04 Max=4.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=6.09D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.86D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.22D-06 Max=2.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.02D-07 Max=6.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.01D-07 Max=8.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.64D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.56188 -1.45984 -1.44682 -1.36828 -1.21066 Alpha occ. eigenvalues -- -1.19188 -1.17583 -0.97112 -0.88310 -0.87537 Alpha occ. eigenvalues -- -0.83759 -0.79809 -0.68027 -0.66206 -0.66020 Alpha occ. eigenvalues -- -0.65853 -0.63137 -0.58921 -0.58429 -0.56196 Alpha occ. eigenvalues -- -0.55351 -0.54482 -0.53799 -0.52324 -0.51483 Alpha occ. eigenvalues -- -0.49142 -0.47631 -0.45634 -0.44764 -0.44613 Alpha occ. eigenvalues -- -0.43160 -0.42727 -0.39707 -0.37873 Alpha virt. eigenvalues -- -0.00740 0.02221 0.02416 0.05781 0.06614 Alpha virt. eigenvalues -- 0.08200 0.09334 0.10551 0.11035 0.11615 Alpha virt. eigenvalues -- 0.12245 0.12292 0.12885 0.13085 0.13742 Alpha virt. eigenvalues -- 0.14276 0.14462 0.15063 0.15607 0.15733 Alpha virt. eigenvalues -- 0.16020 0.16446 0.16857 0.17977 0.19084 Alpha virt. eigenvalues -- 0.19232 0.22373 0.22751 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.56188 -1.45984 -1.44682 -1.36828 -1.21066 1 1 C 1S 0.19877 -0.30037 0.03931 -0.03725 -0.04641 2 1PX 0.01509 0.03615 0.01409 0.00929 0.07440 3 1PY 0.05271 -0.08088 -0.00209 -0.00374 -0.01518 4 1PZ -0.00227 -0.00798 -0.00170 -0.00602 -0.08982 5 2 C 1S 0.16054 -0.31933 0.00974 -0.04340 -0.09860 6 1PX 0.04713 -0.06656 0.00544 -0.00491 0.01646 7 1PY 0.02862 -0.06136 -0.00638 -0.00784 -0.02504 8 1PZ 0.02464 -0.04544 0.00221 -0.00679 -0.03295 9 3 C 1S 0.16054 -0.31932 -0.00986 -0.04340 -0.09863 10 1PX 0.04715 -0.06661 -0.00545 -0.00491 0.01642 11 1PY -0.02862 0.06138 -0.00636 0.00785 0.02509 12 1PZ 0.02459 -0.04534 -0.00224 -0.00677 -0.03291 13 4 C 1S 0.19876 -0.30035 -0.03941 -0.03724 -0.04648 14 1PX 0.01513 0.03608 -0.01407 0.00929 0.07438 15 1PY -0.05270 0.08093 -0.00208 0.00376 0.01540 16 1PZ -0.00236 -0.00785 0.00170 -0.00602 -0.08979 17 5 C 1S 0.16797 -0.26461 -0.01969 -0.03874 -0.24089 18 1PX 0.00379 0.02296 -0.00469 0.00490 0.02486 19 1PY -0.02380 0.04051 -0.01012 0.00360 0.04713 20 1PZ -0.04886 0.06741 0.00764 0.00608 -0.00812 21 6 C 1S 0.16797 -0.26462 0.01961 -0.03875 -0.24086 22 1PX 0.00378 0.02299 0.00471 0.00490 0.02489 23 1PY 0.02388 -0.04060 -0.01012 -0.00360 -0.04711 24 1PZ -0.04882 0.06735 -0.00764 0.00607 -0.00821 25 7 H 1S 0.03883 -0.08197 0.00341 -0.01210 -0.02847 26 8 H 1S 0.04637 -0.08218 0.00546 -0.01374 -0.09371 27 9 H 1S 0.05618 -0.07979 -0.01825 -0.01424 -0.00806 28 10 H 1S 0.04637 -0.08217 -0.00549 -0.01374 -0.09372 29 11 H 1S 0.05618 -0.07980 0.01822 -0.01425 -0.00803 30 12 H 1S 0.03883 -0.08197 -0.00344 -0.01210 -0.02848 31 13 C 1S 0.27753 -0.09101 0.07483 0.05472 0.46770 32 1PX 0.03815 0.08676 0.03387 0.02289 0.05690 33 1PY 0.04641 -0.01816 -0.04405 0.04695 0.09843 34 1PZ 0.05800 -0.01131 0.02411 0.00426 -0.01168 35 14 H 1S 0.07637 -0.03289 0.02735 0.00684 0.15944 36 15 C 1S 0.27752 -0.09097 -0.07487 0.05472 0.46767 37 1PX 0.03819 0.08675 -0.03381 0.02292 0.05699 38 1PY -0.04647 0.01826 -0.04403 -0.04694 -0.09838 39 1PZ 0.05792 -0.01128 -0.02418 0.00419 -0.01184 40 16 H 1S 0.07637 -0.03288 -0.02737 0.00684 0.15942 41 17 C 1S 0.35402 0.19247 0.33585 -0.05433 0.10312 42 1PX 0.01181 0.09268 0.07349 -0.02774 -0.16732 43 1PY 0.06288 0.00022 -0.17439 0.29588 0.01050 44 1PZ 0.02662 0.04722 0.05531 -0.01807 -0.12558 45 18 C 1S 0.35401 0.19258 -0.33580 -0.05433 0.10312 46 1PX 0.01186 0.09270 -0.07333 -0.02752 -0.16731 47 1PY -0.06292 -0.00017 -0.17436 -0.29588 -0.01044 48 1PZ 0.02652 0.04723 -0.05555 -0.01851 -0.12558 49 19 O 1S 0.20879 0.22105 -0.54288 -0.49789 -0.08173 50 1PX -0.03658 -0.01844 0.07210 0.06093 -0.02759 51 1PY -0.08950 -0.07709 0.15835 0.09465 0.01719 52 1PZ -0.02138 -0.01760 0.04920 0.04237 -0.02277 53 20 O 1S 0.20880 0.22088 0.54295 -0.49788 -0.08174 54 1PX -0.03665 -0.01847 -0.07223 0.06100 -0.02758 55 1PY 0.08951 0.07705 0.15839 -0.09466 -0.01718 56 1PZ -0.02125 -0.01747 -0.04897 0.04223 -0.02279 57 21 O 1S 0.45353 0.36049 0.00004 0.50623 -0.38933 58 1PX -0.11441 -0.05252 0.00004 -0.09002 -0.02796 59 1PY 0.00001 0.00003 -0.12409 0.00001 0.00001 60 1PZ -0.07924 -0.04798 -0.00010 -0.06737 -0.02293 61 22 H 1S 0.06469 -0.07009 -0.01762 -0.01245 -0.07283 62 23 H 1S 0.06469 -0.07010 0.01760 -0.01246 -0.07282 6 7 8 9 10 O O O O O Eigenvalues -- -1.19188 -1.17583 -0.97112 -0.88310 -0.87537 1 1 C 1S 0.00020 0.47056 0.11612 0.38569 0.04864 2 1PX -0.11437 -0.01328 -0.09410 0.02167 -0.10236 3 1PY 0.01568 -0.00878 -0.00260 -0.08386 -0.00287 4 1PZ -0.14843 0.01358 0.05593 -0.03331 -0.24587 5 2 C 1S 0.44491 0.20808 0.10084 -0.20093 0.25686 6 1PX -0.01004 0.07432 0.01234 0.17767 0.02659 7 1PY 0.12254 -0.13003 -0.06195 -0.19473 -0.15515 8 1PZ -0.03124 0.04822 0.02560 0.10221 -0.01698 9 3 C 1S 0.44491 -0.20808 -0.10083 -0.20102 -0.25677 10 1PX -0.00994 -0.07422 -0.01229 0.17750 -0.02653 11 1PY -0.12250 -0.13002 -0.06193 0.19466 -0.15529 12 1PZ -0.03144 -0.04843 -0.02571 0.10253 0.01667 13 4 C 1S 0.00019 -0.47056 -0.11615 0.38567 -0.04880 14 1PX -0.11435 0.01328 0.09409 0.02163 0.10237 15 1PY -0.01553 -0.00875 -0.00243 0.08393 -0.00322 16 1PZ -0.14846 -0.01358 -0.05593 -0.03308 0.24588 17 5 C 1S -0.39725 -0.23985 -0.11210 -0.17448 0.36783 18 1PX -0.02821 0.01490 0.02735 -0.02465 0.01634 19 1PY 0.07635 -0.11933 -0.05447 0.13500 0.17052 20 1PZ -0.02184 0.08596 0.01694 -0.17332 0.01947 21 6 C 1S -0.39724 0.23988 0.11212 -0.17461 -0.36777 22 1PX -0.02815 -0.01480 -0.02731 -0.02454 -0.01646 23 1PY -0.07634 -0.11919 -0.05446 -0.13467 0.17059 24 1PZ -0.02197 -0.08615 -0.01701 -0.17355 -0.01913 25 7 H 1S 0.15240 0.08086 0.04683 -0.11318 0.15010 26 8 H 1S -0.13588 0.08918 0.05697 -0.09753 -0.17916 27 9 H 1S -0.00585 -0.18443 -0.04349 0.20304 -0.02574 28 10 H 1S -0.13589 -0.08917 -0.05696 -0.09747 0.17920 29 11 H 1S -0.00585 0.18442 0.04347 0.20305 0.02566 30 12 H 1S 0.15240 -0.08087 -0.04682 -0.11323 -0.15005 31 13 C 1S -0.06656 0.18191 -0.31151 -0.00875 0.12453 32 1PX -0.03797 -0.03789 -0.11431 -0.16054 -0.03790 33 1PY -0.01115 -0.08888 0.13929 -0.04925 -0.06385 34 1PZ -0.03071 0.04302 -0.02850 0.02235 -0.03846 35 14 H 1S -0.00576 0.07642 -0.13635 0.01135 0.09173 36 15 C 1S -0.06656 -0.18198 0.31152 -0.00881 -0.12453 37 1PX -0.03798 0.03795 0.11421 -0.16055 0.03801 38 1PY 0.01117 -0.08876 0.13934 0.04905 -0.06390 39 1PZ -0.03069 -0.04316 0.02871 0.02245 0.03835 40 16 H 1S -0.00576 -0.07644 0.13635 0.01131 -0.09173 41 17 C 1S -0.02408 0.05705 -0.36141 -0.12401 -0.08076 42 1PX 0.05763 -0.07790 0.09376 0.03457 -0.06705 43 1PY -0.00476 0.02999 -0.10757 -0.03335 -0.05770 44 1PZ 0.01760 -0.02726 0.06481 0.05516 -0.07423 45 18 C 1S -0.02408 -0.05707 0.36143 -0.12393 0.08080 46 1PX 0.05762 0.07790 -0.09369 0.03459 0.06709 47 1PY 0.00477 0.03001 -0.10755 0.03325 -0.05777 48 1PZ 0.01760 0.02732 -0.06496 0.05525 0.07412 49 19 O 1S 0.04050 0.11124 -0.29055 0.05615 -0.07677 50 1PX 0.01162 0.01572 -0.05609 0.01768 0.00791 51 1PY -0.00625 -0.00840 -0.09651 0.03178 -0.06545 52 1PZ -0.00063 0.00102 -0.04025 0.02534 0.02288 53 20 O 1S 0.04051 -0.11124 0.29055 0.05622 0.07676 54 1PX 0.01162 -0.01571 0.05616 0.01769 -0.00786 55 1PY 0.00626 -0.00841 -0.09653 -0.03185 -0.06541 56 1PZ -0.00063 -0.00103 0.04011 0.02528 -0.02299 57 21 O 1S 0.12135 0.00004 -0.00001 0.15018 -0.00003 58 1PX 0.01571 0.00001 -0.00011 0.07753 -0.00009 59 1PY 0.00001 -0.00817 0.25417 0.00005 0.18729 60 1PZ -0.00362 -0.00001 0.00019 0.07039 0.00013 61 22 H 1S -0.15316 -0.09147 -0.03014 -0.08911 0.19047 62 23 H 1S -0.15316 0.09148 0.03015 -0.08918 -0.19043 11 12 13 14 15 O O O O O Eigenvalues -- -0.83759 -0.79809 -0.68027 -0.66206 -0.66020 1 1 C 1S -0.03817 0.11984 0.00462 -0.01289 -0.22501 2 1PX 0.14838 -0.03214 -0.02597 0.16653 -0.12891 3 1PY -0.00711 -0.07801 -0.19446 -0.14474 0.10626 4 1PZ 0.04539 0.04998 -0.04174 -0.05066 0.02530 5 2 C 1S -0.20280 0.01438 0.01361 0.02921 0.23812 6 1PX 0.00133 -0.01803 -0.09030 -0.14186 -0.11605 7 1PY 0.12214 -0.04940 -0.12487 -0.03026 -0.13166 8 1PZ -0.00685 0.04386 -0.09727 -0.19891 -0.06859 9 3 C 1S 0.20282 0.01436 0.01362 0.02958 -0.23802 10 1PX -0.00146 -0.01807 -0.09041 -0.14206 0.11559 11 1PY 0.12211 0.04931 0.12497 0.03067 -0.13123 12 1PZ 0.00704 0.04394 -0.09707 -0.19897 0.06793 13 4 C 1S 0.03812 0.11984 0.00462 -0.01325 0.22509 14 1PX -0.14837 -0.03220 -0.02616 0.16621 0.12890 15 1PY -0.00717 0.07790 0.19450 0.14480 0.10717 16 1PZ -0.04540 0.05011 -0.04140 -0.05040 -0.02510 17 5 C 1S -0.07879 -0.06206 0.03676 -0.00655 -0.16240 18 1PX -0.02408 -0.00313 -0.03343 0.23212 0.00975 19 1PY -0.03677 0.08032 0.06084 0.07516 -0.05809 20 1PZ -0.00590 -0.06958 0.15381 0.06218 -0.13645 21 6 C 1S 0.07880 -0.06207 0.03675 -0.00681 0.16241 22 1PX 0.02412 -0.00307 -0.03338 0.23219 -0.00953 23 1PY -0.03674 -0.08021 -0.06111 -0.07499 -0.05873 24 1PZ 0.00586 -0.06971 0.15370 0.06184 0.13667 25 7 H 1S -0.12212 0.01503 0.12177 0.15304 0.23780 26 8 H 1S 0.03183 -0.03439 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0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.24800 42 1PX 0.00000 0.82638 43 1PY 0.00000 0.00000 0.83800 44 1PZ 0.00000 0.00000 0.00000 0.78020 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.24800 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.82632 47 1PY 0.00000 0.83798 48 1PZ 0.00000 0.00000 0.78028 49 19 O 1S 0.00000 0.00000 0.00000 1.91089 50 1PX 0.00000 0.00000 0.00000 0.00000 1.60335 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.26145 52 1PZ 0.00000 1.48746 53 20 O 1S 0.00000 0.00000 1.91089 54 1PX 0.00000 0.00000 0.00000 1.60295 55 1PY 0.00000 0.00000 0.00000 0.00000 1.26129 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.48802 57 21 O 1S 0.00000 1.88187 58 1PX 0.00000 0.00000 1.54085 59 1PY 0.00000 0.00000 0.00000 1.19063 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.64145 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.89701 62 23 H 1S 0.00000 0.89700 Gross orbital populations: 1 1 1 C 1S 1.24006 2 1PX 0.88091 3 1PY 0.99614 4 1PZ 0.92065 5 2 C 1S 1.23084 6 1PX 0.97729 7 1PY 0.95099 8 1PZ 1.00121 9 3 C 1S 1.23084 10 1PX 0.97734 11 1PY 0.95098 12 1PZ 1.00118 13 4 C 1S 1.24006 14 1PX 0.88088 15 1PY 0.99625 16 1PZ 0.92056 17 5 C 1S 1.21985 18 1PX 1.04263 19 1PY 0.95175 20 1PZ 0.94930 21 6 C 1S 1.21985 22 1PX 1.04264 23 1PY 0.95183 24 1PZ 0.94921 25 7 H 1S 0.85763 26 8 H 1S 0.89731 27 9 H 1S 0.87488 28 10 H 1S 0.89731 29 11 H 1S 0.87488 30 12 H 1S 0.85763 31 13 C 1S 1.26001 32 1PX 0.94481 33 1PY 0.94788 34 1PZ 1.02629 35 14 H 1S 0.84945 36 15 C 1S 1.26001 37 1PX 0.94486 38 1PY 0.94789 39 1PZ 1.02623 40 16 H 1S 0.84944 41 17 C 1S 1.24800 42 1PX 0.82638 43 1PY 0.83800 44 1PZ 0.78020 45 18 C 1S 1.24800 46 1PX 0.82632 47 1PY 0.83798 48 1PZ 0.78028 49 19 O 1S 1.91089 50 1PX 1.60335 51 1PY 1.26145 52 1PZ 1.48746 53 20 O 1S 1.91089 54 1PX 1.60295 55 1PY 1.26129 56 1PZ 1.48802 57 21 O 1S 1.88187 58 1PX 1.54085 59 1PY 1.19063 60 1PZ 1.64145 61 22 H 1S 0.89701 62 23 H 1S 0.89700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.037758 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.160332 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.160337 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.037748 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163534 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163534 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857625 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897312 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.874878 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897311 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.874878 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857626 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.178980 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849446 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.178999 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849444 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.692581 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.692579 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.263145 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263149 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254796 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897005 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897002 Mulliken charges: 1 1 C -0.037758 2 C -0.160332 3 C -0.160337 4 C -0.037748 5 C -0.163534 6 C -0.163534 7 H 0.142375 8 H 0.102688 9 H 0.125122 10 H 0.102689 11 H 0.125122 12 H 0.142374 13 C -0.178980 14 H 0.150554 15 C -0.178999 16 H 0.150556 17 C 0.307419 18 C 0.307421 19 O -0.263145 20 O -0.263149 21 O -0.254796 22 H 0.102995 23 H 0.102998 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087364 2 C -0.017958 3 C -0.017964 4 C 0.087374 5 C 0.042150 6 C 0.042151 13 C -0.028426 15 C -0.028443 17 C 0.307419 18 C 0.307421 19 O -0.263145 20 O -0.263149 21 O -0.254796 APT charges: 1 1 C -0.037758 2 C -0.160332 3 C -0.160337 4 C -0.037748 5 C -0.163534 6 C -0.163534 7 H 0.142375 8 H 0.102688 9 H 0.125122 10 H 0.102689 11 H 0.125122 12 H 0.142374 13 C -0.178980 14 H 0.150554 15 C -0.178999 16 H 0.150556 17 C 0.307419 18 C 0.307421 19 O -0.263145 20 O -0.263149 21 O -0.254796 22 H 0.102995 23 H 0.102998 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.087364 2 C -0.017958 3 C -0.017964 4 C 0.087374 5 C 0.042150 6 C 0.042151 13 C -0.028426 15 C -0.028443 17 C 0.307419 18 C 0.307421 19 O -0.263145 20 O -0.263149 21 O -0.254796 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0456 Y= -0.0006 Z= -1.9573 Tot= 5.4120 N-N= 4.731930516103D+02 E-N=-8.485045510791D+02 KE=-4.721975937485D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.561878 -1.391822 2 O -1.459839 -1.318569 3 O -1.446818 -1.219690 4 O -1.368280 -1.142089 5 O -1.210665 -1.105891 6 O -1.191876 -1.112292 7 O -1.175835 -1.102788 8 O -0.971120 -0.881233 9 O -0.883100 -0.826024 10 O -0.875371 -0.832949 11 O -0.837590 -0.760086 12 O -0.798086 -0.743357 13 O -0.680270 -0.642949 14 O -0.662065 -0.625280 15 O -0.660201 -0.644151 16 O -0.658531 -0.616366 17 O -0.631373 -0.598891 18 O -0.589207 -0.527613 19 O -0.584294 -0.558350 20 O -0.561958 -0.528419 21 O -0.553513 -0.500515 22 O -0.544817 -0.507043 23 O -0.537994 -0.510322 24 O -0.523236 -0.510613 25 O -0.514830 -0.512317 26 O -0.491425 -0.479648 27 O -0.476314 -0.493693 28 O -0.456339 -0.423237 29 O -0.447636 -0.446392 30 O -0.446128 -0.444380 31 O -0.431600 -0.398918 32 O -0.427266 -0.402522 33 O -0.397072 -0.419803 34 O -0.378735 -0.381665 35 V -0.007395 -0.282055 36 V 0.022215 -0.268607 37 V 0.024159 -0.258305 38 V 0.057807 -0.242685 39 V 0.066140 -0.239931 40 V 0.082002 -0.258627 41 V 0.093341 -0.229545 42 V 0.105513 -0.205852 43 V 0.110353 -0.230866 44 V 0.116151 -0.236208 45 V 0.122454 -0.274716 46 V 0.122922 -0.237360 47 V 0.128851 -0.300534 48 V 0.130854 -0.272413 49 V 0.137415 -0.275401 50 V 0.142763 -0.246997 51 V 0.144620 -0.257763 52 V 0.150628 -0.233537 53 V 0.156069 -0.241783 54 V 0.157332 -0.272117 55 V 0.160200 -0.263819 56 V 0.164459 -0.238979 57 V 0.168567 -0.249292 58 V 0.179772 -0.188021 59 V 0.190839 -0.138413 60 V 0.192321 -0.147139 61 V 0.223734 -0.080903 62 V 0.227514 -0.089175 Total kinetic energy from orbitals=-4.721975937485D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.695 -0.015 96.637 4.839 0.041 46.079 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045556304 0.014714114 -0.030627452 2 6 -0.001763774 0.002081205 -0.002303083 3 6 -0.001764466 -0.002077041 -0.002305439 4 6 0.045569987 -0.014623788 -0.030653669 5 6 0.001322459 -0.000041540 -0.005150389 6 6 0.001323442 0.000051165 -0.005150817 7 1 -0.002109527 -0.000821949 0.003250083 8 1 -0.001245402 -0.000482810 -0.002349970 9 1 0.001011562 -0.000819288 -0.000858868 10 1 -0.001246299 0.000485538 -0.002349145 11 1 0.001010420 0.000821627 -0.000857321 12 1 -0.002110756 0.000814897 0.003251754 13 6 -0.038909599 -0.011465164 0.038621346 14 1 0.000819394 0.002032795 0.000642512 15 6 -0.038919455 0.011369157 0.038640218 16 1 0.000820991 -0.002033179 0.000639037 17 6 -0.005730119 -0.000154609 0.004447775 18 6 -0.005732560 0.000141867 0.004448189 19 8 0.002148422 -0.001849702 -0.002227152 20 8 0.002151134 0.001852759 -0.002224106 21 8 -0.001185541 0.000006326 -0.009313020 22 1 -0.000508303 -0.000031742 0.001214945 23 1 -0.000508314 0.000029364 0.001214571 ------------------------------------------------------------------- Cartesian Forces: Max 0.045569987 RMS 0.013778989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004393 at pt 28 Maximum DWI gradient std dev = 0.001494588 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.38768 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271527 -1.311349 0.040804 2 6 0 -2.386554 -0.674442 -0.681774 3 6 0 -2.387120 0.673520 -0.680661 4 6 0 -1.272648 1.310189 0.042976 5 6 0 -1.035910 0.759675 1.436597 6 6 0 -1.035333 -0.762941 1.435353 7 1 0 -3.071211 -1.287783 -1.278876 8 1 0 -1.806970 -1.150767 2.149257 9 1 0 -1.255721 2.419695 0.011152 10 1 0 -1.807764 1.145749 2.151216 11 1 0 -1.253660 -2.420789 0.007160 12 1 0 -3.072287 1.287266 -1.276763 13 6 0 0.097153 -0.759097 -0.965030 14 1 0 -0.031072 -1.266992 -1.939825 15 6 0 0.096524 0.760735 -0.963835 16 1 0 -0.032210 1.270074 -1.937805 17 6 0 1.349234 -1.139456 -0.221458 18 6 0 1.348326 1.140984 -0.219739 19 8 0 1.824228 2.215992 0.110999 20 8 0 1.825938 -2.214590 0.107713 21 8 0 2.006854 0.000653 0.270753 22 1 0 -0.041050 1.138693 1.798464 23 1 0 -0.040224 -1.141798 1.796703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473451 0.000000 3 C 2.388465 1.347962 0.000000 4 C 2.621540 2.388474 1.473447 0.000000 5 C 2.508563 2.892823 2.513160 1.517000 0.000000 6 C 1.517006 2.513138 2.892796 2.508566 1.522616 7 H 2.231810 1.096117 2.161608 3.425140 3.963373 8 H 2.181298 2.928744 3.416583 3.283022 2.179956 9 H 3.731195 3.366395 2.192669 1.110091 2.199062 10 H 3.283096 3.416713 2.928854 2.181299 1.120488 11 H 1.110094 2.192671 3.366389 3.731198 3.493716 12 H 3.425131 2.161605 1.096118 2.231801 3.433293 13 C 1.786049 2.501241 2.881817 2.678503 3.059136 14 H 2.337432 2.735344 3.301824 3.480643 4.064148 15 C 2.678506 2.881834 2.501256 1.786113 2.654144 16 H 3.480596 3.301771 2.735304 2.337475 3.557318 17 C 2.639453 3.792656 4.178288 3.597910 3.470555 18 C 3.597978 4.178346 3.792694 2.639537 2.928041 19 O 4.693694 5.168538 4.554273 3.227344 3.472530 20 O 3.227167 4.554167 5.168420 4.693559 4.336168 21 O 3.538645 4.545888 4.545872 3.538630 3.345702 22 H 3.256708 3.865285 3.444778 2.151275 1.124433 23 H 2.151287 3.444784 3.865312 3.256788 2.176388 6 7 8 9 10 6 C 0.000000 7 H 3.433264 0.000000 8 H 1.120488 3.656389 0.000000 9 H 3.493722 4.324994 4.198044 0.000000 10 H 2.179956 4.391345 2.296518 2.550992 0.000000 11 H 2.199059 2.498215 2.551017 4.840486 4.198119 12 H 3.963345 2.575050 4.391201 2.498207 3.656513 13 C 2.654125 3.227466 3.671223 3.589975 4.119240 14 H 3.557307 3.111226 4.459587 4.347153 5.070954 15 C 3.059214 3.785528 4.119281 2.351875 3.671252 16 H 4.064185 4.026455 5.070930 2.572362 4.459613 17 C 2.927959 4.547577 3.947409 4.416724 4.562717 18 C 3.470747 5.152959 4.562911 2.910236 3.947449 19 O 4.336478 6.178472 5.354920 3.088292 4.301078 20 O 3.472288 5.173361 4.300889 5.566196 5.354585 21 O 3.345784 5.463347 4.404521 4.069834 4.404396 22 H 2.176387 4.953754 2.912586 2.512145 1.801600 23 H 1.124432 4.320576 1.801601 4.165316 2.912516 11 12 13 14 15 11 H 0.000000 12 H 4.324989 0.000000 13 C 2.351823 3.785516 0.000000 14 H 2.572299 4.026521 1.106627 0.000000 15 C 3.589975 3.227464 1.519832 2.253999 0.000000 16 H 4.347102 3.111164 2.254009 2.537067 1.106624 17 C 2.910178 5.152911 1.505084 2.207780 2.393978 18 C 4.416790 4.547584 2.393992 3.264932 1.505083 19 O 5.566320 5.173420 3.604411 4.447380 2.501600 20 O 3.088131 6.178380 2.501586 2.922129 3.604392 21 O 4.069867 5.463319 2.398195 3.262931 2.398186 22 H 4.165225 4.320589 3.355235 4.445472 2.791429 23 H 2.512113 4.953781 2.791505 3.738636 3.355429 16 17 18 19 20 16 H 0.000000 17 C 3.264976 0.000000 18 C 2.207781 2.280441 0.000000 19 O 2.922109 3.405170 1.221275 0.000000 20 O 4.447442 1.221275 3.405174 4.430583 0.000000 21 O 3.262965 1.405200 1.405203 2.228587 2.228590 22 H 3.738589 3.347079 2.450207 2.736307 4.193899 23 H 4.445643 2.450218 3.347417 4.194345 2.736079 21 22 23 21 O 0.000000 22 H 2.796953 0.000000 23 H 2.797185 2.280492 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2509297 0.9067327 0.6858186 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.6133861749 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000178 0.000000 0.000149 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. 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) = -0.113400963609 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9976 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 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= 69 RMS=1.28D-02 Max=9.53D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.06D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.89D-04 Max=4.21D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.96D-05 Max=5.88D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.82D-05 Max=1.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.14D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=5.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.66D-08 Max=8.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.58D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.60D-09 Max=2.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.56446 -1.46136 -1.44781 -1.36901 -1.20995 Alpha occ. eigenvalues -- -1.19108 -1.17766 -0.97111 -0.88446 -0.87436 Alpha occ. eigenvalues -- -0.83834 -0.79770 -0.68128 -0.66239 -0.66212 Alpha occ. eigenvalues -- -0.65898 -0.63148 -0.58964 -0.58464 -0.56301 Alpha occ. eigenvalues -- -0.55204 -0.54537 -0.53786 -0.52259 -0.51313 Alpha occ. eigenvalues -- -0.49349 -0.47734 -0.45701 -0.44728 -0.44551 Alpha occ. eigenvalues -- -0.43181 -0.42792 -0.40221 -0.38038 Alpha virt. eigenvalues -- -0.00486 0.02351 0.02584 0.05845 0.06754 Alpha virt. eigenvalues -- 0.08408 0.09409 0.10444 0.10747 0.11594 Alpha virt. eigenvalues -- 0.12292 0.12320 0.12969 0.13109 0.13654 Alpha virt. eigenvalues -- 0.14107 0.14443 0.15066 0.15655 0.15792 Alpha virt. eigenvalues -- 0.16058 0.16502 0.16840 0.17993 0.19029 Alpha virt. eigenvalues -- 0.19243 0.22290 0.22671 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.56446 -1.46136 -1.44781 -1.36901 -1.20995 1 1 C 1S 0.20507 -0.29649 0.04085 -0.03724 -0.04548 2 1PX 0.01629 0.03533 0.01479 0.00922 0.08125 3 1PY 0.05427 -0.07960 -0.00223 -0.00344 -0.01530 4 1PZ -0.00291 -0.00708 -0.00189 -0.00587 -0.08995 5 2 C 1S 0.16376 -0.31369 0.00994 -0.04338 -0.11458 6 1PX 0.04870 -0.06640 0.00560 -0.00505 0.01693 7 1PY 0.02942 -0.06074 -0.00651 -0.00789 -0.02959 8 1PZ 0.02477 -0.04384 0.00223 -0.00662 -0.03281 9 3 C 1S 0.16376 -0.31369 -0.01005 -0.04338 -0.11462 10 1PX 0.04873 -0.06645 -0.00561 -0.00505 0.01689 11 1PY -0.02943 0.06076 -0.00649 0.00790 0.02964 12 1PZ 0.02472 -0.04374 -0.00225 -0.00660 -0.03277 13 4 C 1S 0.20506 -0.29647 -0.04094 -0.03723 -0.04556 14 1PX 0.01633 0.03527 -0.01477 0.00922 0.08122 15 1PY -0.05425 0.07965 -0.00222 0.00346 0.01552 16 1PZ -0.00300 -0.00695 0.00188 -0.00586 -0.08992 17 5 C 1S 0.17074 -0.25867 -0.02002 -0.03835 -0.24065 18 1PX 0.00418 0.02192 -0.00478 0.00478 0.02600 19 1PY -0.02434 0.03987 -0.01028 0.00354 0.04741 20 1PZ -0.05028 0.06670 0.00786 0.00612 -0.00801 21 6 C 1S 0.17074 -0.25868 0.01994 -0.03836 -0.24062 22 1PX 0.00416 0.02194 0.00480 0.00478 0.02604 23 1PY 0.02443 -0.03995 -0.01028 -0.00354 -0.04740 24 1PZ -0.05024 0.06664 -0.00786 0.00612 -0.00810 25 7 H 1S 0.03946 -0.08034 0.00348 -0.01211 -0.03395 26 8 H 1S 0.04703 -0.08023 0.00555 -0.01361 -0.09402 27 9 H 1S 0.05769 -0.07876 -0.01876 -0.01439 -0.00828 28 10 H 1S 0.04703 -0.08022 -0.00558 -0.01360 -0.09403 29 11 H 1S 0.05769 -0.07877 0.01874 -0.01440 -0.00825 30 12 H 1S 0.03946 -0.08034 -0.00351 -0.01211 -0.03397 31 13 C 1S 0.28122 -0.09480 0.07573 0.05139 0.46490 32 1PX 0.03528 0.08924 0.03380 0.02294 0.05837 33 1PY 0.04647 -0.01859 -0.04414 0.04609 0.09651 34 1PZ 0.05823 -0.01211 0.02403 0.00381 -0.01212 35 14 H 1S 0.07771 -0.03335 0.02761 0.00617 0.15919 36 15 C 1S 0.28121 -0.09477 -0.07577 0.05139 0.46486 37 1PX 0.03532 0.08923 -0.03373 0.02297 0.05846 38 1PY -0.04654 0.01870 -0.04412 -0.04608 -0.09646 39 1PZ 0.05815 -0.01207 -0.02410 0.00374 -0.01228 40 16 H 1S 0.07771 -0.03334 -0.02762 0.00617 0.15917 41 17 C 1S 0.35059 0.19788 0.33601 -0.05416 0.10379 42 1PX 0.00995 0.09531 0.07369 -0.02684 -0.16780 43 1PY 0.06251 0.00074 -0.17422 0.29588 0.01129 44 1PZ 0.02593 0.04833 0.05496 -0.01714 -0.12356 45 18 C 1S 0.35058 0.19798 -0.33596 -0.05417 0.10378 46 1PX 0.01001 0.09533 -0.07353 -0.02662 -0.16778 47 1PY -0.06255 -0.00069 -0.17418 -0.29587 -0.01123 48 1PZ 0.02584 0.04834 -0.05520 -0.01758 -0.12356 49 19 O 1S 0.20519 0.22642 -0.54251 -0.49683 -0.08303 50 1PX -0.03653 -0.01911 0.07253 0.06130 -0.02776 51 1PY -0.08815 -0.07911 0.15827 0.09425 0.01710 52 1PZ -0.02090 -0.01786 0.04884 0.04214 -0.02240 53 20 O 1S 0.20521 0.22625 0.54258 -0.49682 -0.08304 54 1PX -0.03660 -0.01915 -0.07266 0.06137 -0.02774 55 1PY 0.08815 0.07907 0.15831 -0.09427 -0.01709 56 1PZ -0.02077 -0.01773 -0.04862 0.04200 -0.02243 57 21 O 1S 0.44673 0.37109 0.00004 0.50952 -0.38384 58 1PX -0.11371 -0.05446 0.00004 -0.09052 -0.02895 59 1PY 0.00001 0.00003 -0.12430 0.00001 0.00001 60 1PZ -0.07757 -0.04898 -0.00010 -0.06702 -0.02297 61 22 H 1S 0.06530 -0.06824 -0.01767 -0.01233 -0.07229 62 23 H 1S 0.06530 -0.06825 0.01765 -0.01234 -0.07228 6 7 8 9 10 O O O O O Eigenvalues -- -1.19108 -1.17766 -0.97111 -0.88446 -0.87436 1 1 C 1S -0.00116 0.46881 0.12034 0.38222 0.04679 2 1PX -0.11311 -0.01004 -0.09821 0.02356 -0.09157 3 1PY 0.01532 -0.00968 -0.00338 -0.08052 -0.00315 4 1PZ -0.14890 0.01158 0.05851 -0.03532 -0.24347 5 2 C 1S 0.44415 0.20449 0.10523 -0.20135 0.24381 6 1PX -0.00999 0.07442 0.01347 0.17816 0.02630 7 1PY 0.12319 -0.12781 -0.06465 -0.19114 -0.14733 8 1PZ -0.03211 0.04651 0.02603 0.09827 -0.01807 9 3 C 1S 0.44415 -0.20449 -0.10522 -0.20141 -0.24373 10 1PX -0.00989 -0.07432 -0.01343 0.17799 -0.02624 11 1PY -0.12315 -0.12780 -0.06463 0.19109 -0.14745 12 1PZ -0.03232 -0.04672 -0.02614 0.09859 0.01778 13 4 C 1S -0.00117 -0.46881 -0.12037 0.38220 -0.04693 14 1PX -0.11310 0.01004 0.09820 0.02351 0.09158 15 1PY -0.01517 -0.00965 -0.00320 0.08060 -0.00350 16 1PZ -0.14893 -0.01158 -0.05851 -0.03511 0.24347 17 5 C 1S -0.40043 -0.23633 -0.11790 -0.17306 0.36578 18 1PX -0.02831 0.01328 0.02761 -0.02233 0.01540 19 1PY 0.07728 -0.11742 -0.05719 0.13148 0.16938 20 1PZ -0.02198 0.08561 0.01796 -0.17101 0.01965 21 6 C 1S -0.40042 0.23637 0.11792 -0.17317 -0.36572 22 1PX -0.02825 -0.01318 -0.02757 -0.02222 -0.01552 23 1PY -0.07727 -0.11728 -0.05718 -0.13116 0.16944 24 1PZ -0.02211 -0.08580 -0.01804 -0.17123 -0.01931 25 7 H 1S 0.15193 0.07958 0.04920 -0.11305 0.14296 26 8 H 1S -0.13679 0.08765 0.05974 -0.09682 -0.17882 27 9 H 1S -0.00609 -0.18388 -0.04630 0.19908 -0.02485 28 10 H 1S -0.13680 -0.08764 -0.05973 -0.09677 0.17885 29 11 H 1S -0.00609 0.18388 0.04629 0.19909 0.02477 30 12 H 1S 0.15193 -0.07958 -0.04919 -0.11309 -0.14292 31 13 C 1S -0.05708 0.19188 -0.30775 -0.00920 0.13585 32 1PX -0.03796 -0.03994 -0.11576 -0.17002 -0.03989 33 1PY -0.00877 -0.09291 0.13587 -0.05112 -0.06897 34 1PZ -0.03237 0.04503 -0.02652 0.02426 -0.04088 35 14 H 1S -0.00222 0.07911 -0.13441 0.00955 0.09795 36 15 C 1S -0.05708 -0.19196 0.30776 -0.00925 -0.13585 37 1PX -0.03797 0.04000 0.11566 -0.17003 0.04000 38 1PY 0.00879 -0.09278 0.13592 0.05091 -0.06902 39 1PZ -0.03235 -0.04517 0.02673 0.02437 0.04076 40 16 H 1S -0.00222 -0.07914 0.13441 0.00951 -0.09796 41 17 C 1S -0.02249 0.05909 -0.35981 -0.13236 -0.08997 42 1PX 0.05510 -0.08121 0.09230 0.03834 -0.07701 43 1PY -0.00462 0.03102 -0.10737 -0.03497 -0.06449 44 1PZ 0.01478 -0.02825 0.06281 0.05836 -0.08048 45 18 C 1S -0.02249 -0.05911 0.35982 -0.13228 0.09001 46 1PX 0.05510 0.08122 -0.09223 0.03835 0.07706 47 1PY 0.00464 0.03104 -0.10735 0.03487 -0.06456 48 1PZ 0.01478 0.02831 -0.06297 0.05845 0.08037 49 19 O 1S 0.03938 0.11534 -0.28895 0.06036 -0.08463 50 1PX 0.01124 0.01623 -0.05582 0.01963 0.01011 51 1PY -0.00594 -0.00887 -0.09667 0.03366 -0.07325 52 1PZ -0.00116 0.00107 -0.03955 0.02701 0.02423 53 20 O 1S 0.03939 -0.11534 0.28894 0.06042 0.08462 54 1PX 0.01124 -0.01622 0.05589 0.01965 -0.01006 55 1PY 0.00595 -0.00888 -0.09669 -0.03373 -0.07322 56 1PZ -0.00115 -0.00108 0.03940 0.02695 -0.02435 57 21 O 1S 0.11404 0.00004 -0.00001 0.15882 -0.00003 58 1PX 0.01543 0.00001 -0.00011 0.08259 -0.00010 59 1PY 0.00001 -0.00816 0.25513 0.00005 0.20974 60 1PZ -0.00416 -0.00001 0.00019 0.07412 0.00015 61 22 H 1S -0.15439 -0.09042 -0.03265 -0.08843 0.18950 62 23 H 1S -0.15439 0.09043 0.03266 -0.08849 -0.18947 11 12 13 14 15 O O O O O Eigenvalues -- -0.83834 -0.79770 -0.68128 -0.66239 -0.66212 1 1 C 1S -0.04123 0.12680 0.00602 -0.02158 -0.22134 2 1PX 0.15699 -0.03299 -0.03432 0.17775 -0.12998 3 1PY -0.00627 -0.08315 -0.19353 -0.10868 0.09788 4 1PZ 0.05395 0.05293 -0.04140 -0.05881 0.02814 5 2 C 1S -0.21917 0.01342 0.01252 0.02493 0.23648 6 1PX 0.00008 -0.01651 -0.08513 -0.12240 -0.11597 7 1PY 0.13212 -0.05273 -0.12628 -0.00359 -0.13175 8 1PZ -0.00590 0.04514 -0.08810 -0.18672 -0.06613 9 3 C 1S 0.21919 0.01340 0.01253 0.02767 -0.23615 10 1PX -0.00021 -0.01655 -0.08524 -0.12373 0.11447 11 1PY 0.13209 0.05263 0.12637 0.00532 -0.13152 12 1PZ 0.00611 0.04523 -0.08789 -0.18747 0.06366 13 4 C 1S 0.04119 0.12680 0.00601 -0.02415 0.22112 14 1PX -0.15698 -0.03305 -0.03450 0.17614 0.13187 15 1PY -0.00632 0.08303 0.19356 0.10778 0.09956 16 1PZ -0.05396 0.05307 -0.04107 -0.05833 -0.02861 17 5 C 1S -0.09298 -0.06486 0.03799 -0.00563 -0.15785 18 1PX -0.02572 -0.00326 -0.04374 0.23425 0.01319 19 1PY -0.04321 0.08413 0.05961 0.05382 -0.05706 20 1PZ -0.00754 -0.07374 0.15292 0.05513 -0.13172 21 6 C 1S 0.09299 -0.06487 0.03798 -0.00746 0.15779 22 1PX 0.02576 -0.00319 -0.04369 0.23443 -0.01051 23 1PY -0.04319 -0.08401 -0.05989 -0.05306 -0.05806 24 1PZ 0.00749 -0.07388 0.15282 0.05351 0.13236 25 7 H 1S -0.13243 0.01539 0.11632 0.12780 0.23600 26 8 H 1S 0.03869 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0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.24901 42 1PX 0.00000 0.82830 43 1PY 0.00000 0.00000 0.83802 44 1PZ 0.00000 0.00000 0.00000 0.77863 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.24901 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.82825 47 1PY 0.00000 0.83800 48 1PZ 0.00000 0.00000 0.77871 49 19 O 1S 0.00000 0.00000 0.00000 1.91089 50 1PX 0.00000 0.00000 0.00000 0.00000 1.60548 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.26197 52 1PZ 0.00000 1.48353 53 20 O 1S 0.00000 0.00000 1.91089 54 1PX 0.00000 0.00000 0.00000 1.60508 55 1PY 0.00000 0.00000 0.00000 0.00000 1.26182 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.48408 57 21 O 1S 0.00000 1.88164 58 1PX 0.00000 0.00000 1.53954 59 1PY 0.00000 0.00000 0.00000 1.19041 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.64195 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.89813 62 23 H 1S 0.00000 0.89812 Gross orbital populations: 1 1 1 C 1S 1.23717 2 1PX 0.88362 3 1PY 0.99749 4 1PZ 0.92249 5 2 C 1S 1.23185 6 1PX 0.97789 7 1PY 0.95115 8 1PZ 1.00033 9 3 C 1S 1.23185 10 1PX 0.97794 11 1PY 0.95114 12 1PZ 1.00030 13 4 C 1S 1.23717 14 1PX 0.88359 15 1PY 0.99760 16 1PZ 0.92240 17 5 C 1S 1.22064 18 1PX 1.04234 19 1PY 0.95197 20 1PZ 0.94879 21 6 C 1S 1.22064 22 1PX 1.04235 23 1PY 0.95206 24 1PZ 0.94869 25 7 H 1S 0.85741 26 8 H 1S 0.89736 27 9 H 1S 0.87608 28 10 H 1S 0.89736 29 11 H 1S 0.87608 30 12 H 1S 0.85742 31 13 C 1S 1.25815 32 1PX 0.94085 33 1PY 0.94772 34 1PZ 1.02544 35 14 H 1S 0.85053 36 15 C 1S 1.25816 37 1PX 0.94090 38 1PY 0.94774 39 1PZ 1.02538 40 16 H 1S 0.85053 41 17 C 1S 1.24901 42 1PX 0.82830 43 1PY 0.83802 44 1PZ 0.77863 45 18 C 1S 1.24901 46 1PX 0.82825 47 1PY 0.83800 48 1PZ 0.77871 49 19 O 1S 1.91089 50 1PX 1.60548 51 1PY 1.26197 52 1PZ 1.48353 53 20 O 1S 1.91089 54 1PX 1.60508 55 1PY 1.26182 56 1PZ 1.48408 57 21 O 1S 1.88164 58 1PX 1.53954 59 1PY 1.19041 60 1PZ 1.64195 61 22 H 1S 0.89813 62 23 H 1S 0.89812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.040767 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.161225 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.161229 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.040757 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163743 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163744 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857414 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897361 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.876081 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897359 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876081 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857416 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.172152 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850528 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.172169 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850526 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.693959 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.693957 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.261872 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.261877 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.253533 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.898127 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.898123 Mulliken charges: 1 1 C -0.040767 2 C -0.161225 3 C -0.161229 4 C -0.040757 5 C -0.163743 6 C -0.163744 7 H 0.142586 8 H 0.102639 9 H 0.123919 10 H 0.102641 11 H 0.123919 12 H 0.142584 13 C -0.172152 14 H 0.149472 15 C -0.172169 16 H 0.149474 17 C 0.306041 18 C 0.306043 19 O -0.261872 20 O -0.261877 21 O -0.253533 22 H 0.101873 23 H 0.101877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083152 2 C -0.018639 3 C -0.018645 4 C 0.083162 5 C 0.040770 6 C 0.040772 13 C -0.022679 15 C -0.022695 17 C 0.306041 18 C 0.306043 19 O -0.261872 20 O -0.261877 21 O -0.253533 APT charges: 1 1 C -0.040767 2 C -0.161225 3 C -0.161229 4 C -0.040757 5 C -0.163743 6 C -0.163744 7 H 0.142586 8 H 0.102639 9 H 0.123919 10 H 0.102641 11 H 0.123919 12 H 0.142584 13 C -0.172152 14 H 0.149472 15 C -0.172169 16 H 0.149474 17 C 0.306041 18 C 0.306043 19 O -0.261872 20 O -0.261877 21 O -0.253533 22 H 0.101873 23 H 0.101877 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083152 2 C -0.018639 3 C -0.018645 4 C 0.083162 5 C 0.040770 6 C 0.040772 13 C -0.022679 15 C -0.022695 17 C 0.306041 18 C 0.306043 19 O -0.261872 20 O -0.261877 21 O -0.253533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9611 Y= -0.0005 Z= -1.9931 Tot= 5.3465 N-N= 4.736133861749D+02 E-N=-8.493049902395D+02 KE=-4.723904866563D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.564464 -1.395971 2 O -1.461360 -1.317526 3 O -1.447807 -1.220022 4 O -1.369006 -1.141929 5 O -1.209947 -1.105149 6 O -1.191082 -1.112593 7 O -1.177659 -1.104724 8 O -0.971108 -0.880979 9 O -0.884463 -0.826845 10 O -0.874357 -0.831633 11 O -0.838341 -0.761691 12 O -0.797697 -0.742846 13 O -0.681275 -0.643888 14 O -0.662394 -0.621909 15 O -0.662123 -0.643374 16 O -0.658982 -0.619104 17 O -0.631478 -0.599673 18 O -0.589641 -0.528058 19 O -0.584638 -0.558511 20 O -0.563012 -0.528952 21 O -0.552043 -0.500815 22 O -0.545370 -0.506762 23 O -0.537862 -0.509115 24 O -0.522585 -0.510699 25 O -0.513132 -0.512036 26 O -0.493490 -0.480669 27 O -0.477341 -0.493484 28 O -0.457008 -0.423011 29 O -0.447278 -0.444509 30 O -0.445509 -0.443324 31 O -0.431810 -0.399905 32 O -0.427920 -0.405231 33 O -0.402211 -0.422411 34 O -0.380375 -0.382174 35 V -0.004862 -0.279822 36 V 0.023506 -0.259143 37 V 0.025837 -0.262549 38 V 0.058449 -0.246008 39 V 0.067545 -0.238465 40 V 0.084080 -0.259806 41 V 0.094090 -0.225170 42 V 0.104438 -0.207571 43 V 0.107470 -0.231823 44 V 0.115944 -0.235809 45 V 0.122916 -0.271943 46 V 0.123199 -0.240202 47 V 0.129689 -0.299382 48 V 0.131090 -0.269521 49 V 0.136542 -0.279401 50 V 0.141071 -0.251184 51 V 0.144428 -0.257649 52 V 0.150657 -0.231692 53 V 0.156548 -0.238503 54 V 0.157922 -0.271955 55 V 0.160585 -0.262878 56 V 0.165018 -0.242106 57 V 0.168396 -0.252206 58 V 0.179935 -0.189652 59 V 0.190295 -0.117277 60 V 0.192430 -0.167404 61 V 0.222896 -0.081006 62 V 0.226708 -0.089286 Total kinetic energy from orbitals=-4.723904866563D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 62.265 -0.017 95.982 5.783 0.041 45.235 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045285733 0.014884150 -0.031053942 2 6 -0.001193540 0.001685345 -0.001848404 3 6 -0.001194285 -0.001681510 -0.001850149 4 6 0.045301149 -0.014793944 -0.031081425 5 6 0.001561954 -0.000064423 -0.005994943 6 6 0.001562856 0.000075781 -0.005995407 7 1 -0.002057204 -0.000838295 0.003383995 8 1 -0.001312849 -0.000483808 -0.002546695 9 1 0.001127045 -0.000857216 -0.000939718 10 1 -0.001313763 0.000486827 -0.002545880 11 1 0.001125907 0.000859764 -0.000938125 12 1 -0.002058401 0.000831061 0.003385684 13 6 -0.038714531 -0.010807379 0.039292724 14 1 0.000572594 0.002042264 0.000866063 15 6 -0.038725347 0.010711081 0.039311752 16 1 0.000574204 -0.002043200 0.000862639 17 6 -0.006409174 -0.000141798 0.005188802 18 6 -0.006411720 0.000127345 0.005189257 19 8 0.002254413 -0.001973956 -0.002559302 20 8 0.002257257 0.001977478 -0.002555947 21 8 -0.001111699 0.000006890 -0.010046784 22 1 -0.000560309 0.000009525 0.001238147 23 1 -0.000560292 -0.000011983 0.001237658 ------------------------------------------------------------------- Cartesian Forces: Max 0.045301149 RMS 0.013843955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0026629392 Current lowest Hessian eigenvalue = 0.0002886231 Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005539 at pt 28 Maximum DWI gradient std dev = 0.001350388 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 2.65300 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256079 -1.306242 0.030125 2 6 0 -2.386869 -0.673899 -0.682326 3 6 0 -2.387435 0.672979 -0.681214 4 6 0 -1.257195 1.305113 0.032287 5 6 0 -1.035339 0.759647 1.434395 6 6 0 -1.034761 -0.762909 1.433151 7 1 0 -3.079648 -1.291347 -1.264888 8 1 0 -1.812518 -1.152751 2.138522 9 1 0 -1.250907 2.416208 0.007157 10 1 0 -1.813316 1.147746 2.140484 11 1 0 -1.248851 -2.417291 0.003171 12 1 0 -3.080730 1.290799 -1.262767 13 6 0 0.083958 -0.762684 -0.951458 14 1 0 -0.029185 -1.258752 -1.936139 15 6 0 0.083325 0.764290 -0.950256 16 1 0 -0.030317 1.261830 -1.934134 17 6 0 1.346925 -1.139506 -0.219549 18 6 0 1.346017 1.141028 -0.217830 19 8 0 1.824822 2.215469 0.110296 20 8 0 1.826533 -2.214066 0.107011 21 8 0 2.006579 0.000655 0.268072 22 1 0 -0.043412 1.138830 1.803568 23 1 0 -0.042585 -1.141944 1.801805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478557 0.000000 3 C 2.388155 1.346878 0.000000 4 C 2.611356 2.388164 1.478554 0.000000 5 C 2.507707 2.891746 2.512265 1.520743 0.000000 6 C 1.520748 2.512243 2.891719 2.507711 1.522557 7 H 2.236668 1.095702 2.162963 3.427186 3.958775 8 H 2.185983 2.918281 3.408039 3.284160 2.181071 9 H 3.722524 3.363712 2.191894 1.111397 2.197196 10 H 3.284233 3.408168 2.918389 2.185985 1.120014 11 H 1.111399 2.191895 3.363706 3.722527 3.490977 12 H 3.427177 2.162960 1.095702 2.236660 3.426431 13 C 1.747758 2.487027 2.870879 2.653720 3.043453 14 H 2.318128 2.733638 3.296629 3.457761 4.055463 15 C 2.653724 2.870894 2.487042 1.747820 2.634006 16 H 3.457715 3.296575 2.733598 2.318170 3.550949 17 C 2.620261 3.791065 4.176564 3.580646 3.466626 18 C 3.580714 4.176620 3.791103 2.620342 2.923380 19 O 4.679832 5.168660 4.555094 3.214601 3.471768 20 O 3.214429 4.554989 5.168544 4.679699 4.335346 21 O 3.522717 4.545401 4.545385 3.522702 3.345093 22 H 3.254848 3.867486 3.447551 2.153685 1.124273 23 H 2.153697 3.447556 3.867512 3.254929 2.176373 6 7 8 9 10 6 C 0.000000 7 H 3.426401 0.000000 8 H 1.120014 3.634285 0.000000 9 H 3.490983 4.325315 4.194710 0.000000 10 H 2.181071 4.375994 2.300498 2.544874 0.000000 11 H 2.197193 2.495504 2.544898 4.833501 4.194784 12 H 3.958747 2.582147 4.375851 2.495496 3.634408 13 C 2.633988 3.222752 3.646471 3.578569 4.099938 14 H 3.550938 3.123614 4.449088 4.332936 5.058974 15 C 3.043531 3.785371 4.099978 2.329302 3.646499 16 H 4.055500 4.032991 5.058949 2.567301 4.449113 17 C 2.923298 4.550861 3.942430 4.409447 4.559430 18 C 3.466817 5.157449 4.559623 2.901847 3.942470 19 O 4.335654 6.184069 5.356197 3.083998 4.300900 20 O 3.471528 5.177270 4.300711 5.560579 5.355865 21 O 3.345174 5.467078 4.406182 4.063765 4.406058 22 H 2.176371 4.953777 2.914322 2.513331 1.801708 23 H 1.124271 4.318643 1.801710 4.164283 2.914253 11 12 13 14 15 11 H 0.000000 12 H 4.325310 0.000000 13 C 2.329253 3.785361 0.000000 14 H 2.567240 4.033059 1.108369 0.000000 15 C 3.578570 3.222750 1.526974 2.253291 0.000000 16 H 4.332885 3.123554 2.253301 2.520582 1.108366 17 C 2.901791 5.157404 1.507571 2.203311 2.398970 18 C 4.409513 4.550869 2.398983 3.256180 1.507571 19 O 5.560702 5.177331 3.609338 4.437956 2.502700 20 O 3.083840 6.183979 2.502685 2.920750 3.609320 21 O 4.063799 5.467052 2.401335 3.254073 2.401326 22 H 4.164193 4.318658 3.349947 4.442298 2.782066 23 H 2.513299 4.953803 2.782141 3.739793 3.350137 16 17 18 19 20 16 H 0.000000 17 C 3.256226 0.000000 18 C 2.203312 2.280535 0.000000 19 O 2.920730 3.404855 1.221206 0.000000 20 O 4.438019 1.221206 3.404860 4.429536 0.000000 21 O 3.254108 1.404594 1.404597 2.227853 2.227857 22 H 3.739748 3.349157 2.452869 2.741645 4.197249 23 H 4.442467 2.452880 3.349493 4.197694 2.741418 21 22 23 21 O 0.000000 22 H 2.802794 0.000000 23 H 2.803025 2.280775 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2550950 0.9099072 0.6869915 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.0550622615 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000193 0.000000 0.000157 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. 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) = -0.122376687145 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9974 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 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= 69 RMS=1.28D-02 Max=9.76D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.86D-04 Max=4.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.83D-05 Max=5.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=2.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.35D-08 Max=8.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.52D-08 Max=9.59D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.91D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.56740 -1.46316 -1.44877 -1.36971 -1.20937 Alpha occ. eigenvalues -- -1.19028 -1.18013 -0.97101 -0.88601 -0.87366 Alpha occ. eigenvalues -- -0.83894 -0.79730 -0.68239 -0.66421 -0.66290 Alpha occ. eigenvalues -- -0.65933 -0.63150 -0.59009 -0.58504 -0.56401 Alpha occ. eigenvalues -- -0.55082 -0.54598 -0.53760 -0.52191 -0.51162 Alpha occ. eigenvalues -- -0.49564 -0.47858 -0.45766 -0.44710 -0.44489 Alpha occ. eigenvalues -- -0.43185 -0.42855 -0.40661 -0.38183 Alpha virt. eigenvalues -- -0.00271 0.02297 0.02846 0.05856 0.07044 Alpha virt. eigenvalues -- 0.08483 0.09621 0.10342 0.10478 0.11560 Alpha virt. eigenvalues -- 0.12332 0.12353 0.13049 0.13101 0.13603 Alpha virt. eigenvalues -- 0.13932 0.14425 0.15068 0.15698 0.15848 Alpha virt. eigenvalues -- 0.16093 0.16555 0.16822 0.18005 0.18959 Alpha virt. eigenvalues -- 0.19271 0.22212 0.22597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.56740 -1.46316 -1.44877 -1.36971 -1.20937 1 1 C 1S 0.21212 -0.29211 0.04255 -0.03711 -0.04444 2 1PX 0.01760 0.03440 0.01554 0.00910 0.08831 3 1PY 0.05604 -0.07823 -0.00237 -0.00310 -0.01542 4 1PZ -0.00365 -0.00605 -0.00209 -0.00569 -0.08991 5 2 C 1S 0.16741 -0.30738 0.01018 -0.04319 -0.13137 6 1PX 0.05045 -0.06611 0.00578 -0.00515 0.01739 7 1PY 0.03029 -0.05992 -0.00667 -0.00790 -0.03439 8 1PZ 0.02497 -0.04222 0.00225 -0.00643 -0.03263 9 3 C 1S 0.16740 -0.30737 -0.01029 -0.04318 -0.13141 10 1PX 0.05048 -0.06616 -0.00580 -0.00516 0.01734 11 1PY -0.03029 0.05994 -0.00665 0.00790 0.03444 12 1PZ 0.02492 -0.04212 -0.00227 -0.00642 -0.03258 13 4 C 1S 0.21211 -0.29209 -0.04264 -0.03710 -0.04453 14 1PX 0.01764 0.03433 -0.01552 0.00910 0.08829 15 1PY -0.05602 0.07827 -0.00236 0.00311 0.01564 16 1PZ -0.00374 -0.00592 0.00209 -0.00568 -0.08989 17 5 C 1S 0.17387 -0.25209 -0.02040 -0.03782 -0.23998 18 1PX 0.00456 0.02092 -0.00488 0.00465 0.02722 19 1PY -0.02495 0.03911 -0.01047 0.00345 0.04761 20 1PZ -0.05186 0.06584 0.00811 0.00613 -0.00788 21 6 C 1S 0.17387 -0.25210 0.02032 -0.03783 -0.23994 22 1PX 0.00454 0.02094 0.00490 0.00465 0.02725 23 1PY 0.02503 -0.03920 -0.01046 -0.00345 -0.04760 24 1PZ -0.05182 0.06578 -0.00810 0.00613 -0.00797 25 7 H 1S 0.04018 -0.07853 0.00356 -0.01207 -0.03970 26 8 H 1S 0.04780 -0.07811 0.00566 -0.01343 -0.09420 27 9 H 1S 0.05937 -0.07755 -0.01933 -0.01451 -0.00850 28 10 H 1S 0.04780 -0.07810 -0.00568 -0.01343 -0.09421 29 11 H 1S 0.05938 -0.07755 0.01931 -0.01452 -0.00846 30 12 H 1S 0.04018 -0.07853 -0.00359 -0.01207 -0.03971 31 13 C 1S 0.28554 -0.09779 0.07673 0.04825 0.46160 32 1PX 0.03202 0.09183 0.03366 0.02297 0.05970 33 1PY 0.04661 -0.01883 -0.04430 0.04530 0.09442 34 1PZ 0.05859 -0.01275 0.02399 0.00338 -0.01243 35 14 H 1S 0.07919 -0.03360 0.02790 0.00553 0.15868 36 15 C 1S 0.28553 -0.09776 -0.07677 0.04825 0.46156 37 1PX 0.03206 0.09182 -0.03360 0.02301 0.05978 38 1PY -0.04668 0.01895 -0.04428 -0.04528 -0.09437 39 1PZ 0.05852 -0.01271 -0.02406 0.00332 -0.01258 40 16 H 1S 0.07919 -0.03359 -0.02791 0.00553 0.15867 41 17 C 1S 0.34655 0.20410 0.33618 -0.05409 0.10419 42 1PX 0.00779 0.09794 0.07390 -0.02605 -0.16812 43 1PY 0.06215 0.00158 -0.17402 0.29587 0.01193 44 1PZ 0.02503 0.04938 0.05455 -0.01627 -0.12139 45 18 C 1S 0.34653 0.20420 -0.33613 -0.05409 0.10418 46 1PX 0.00784 0.09796 -0.07375 -0.02582 -0.16810 47 1PY -0.06218 -0.00152 -0.17399 -0.29587 -0.01188 48 1PZ 0.02494 0.04939 -0.05479 -0.01671 -0.12140 49 19 O 1S 0.20088 0.23197 -0.54208 -0.49590 -0.08415 50 1PX -0.03643 -0.01988 0.07300 0.06171 -0.02789 51 1PY -0.08653 -0.08128 0.15818 0.09390 0.01701 52 1PZ -0.02035 -0.01812 0.04844 0.04186 -0.02201 53 20 O 1S 0.20089 0.23181 0.54215 -0.49589 -0.08418 54 1PX -0.03650 -0.01992 -0.07312 0.06178 -0.02788 55 1PY 0.08654 0.08124 0.15822 -0.09391 -0.01700 56 1PZ -0.02023 -0.01799 -0.04821 0.04172 -0.02204 57 21 O 1S 0.43865 0.38285 0.00004 0.51246 -0.37838 58 1PX -0.11285 -0.05678 0.00004 -0.09104 -0.02982 59 1PY 0.00001 0.00003 -0.12451 0.00001 0.00001 60 1PZ -0.07569 -0.05013 -0.00010 -0.06659 -0.02293 61 22 H 1S 0.06597 -0.06614 -0.01773 -0.01218 -0.07158 62 23 H 1S 0.06597 -0.06615 0.01771 -0.01218 -0.07156 6 7 8 9 10 O O O O O Eigenvalues -- -1.19028 -1.18013 -0.97101 -0.88601 -0.87366 1 1 C 1S -0.00241 0.46705 0.12446 0.37836 0.04442 2 1PX -0.11158 -0.00642 -0.10240 0.02556 -0.07955 3 1PY 0.01497 -0.01043 -0.00417 -0.07710 -0.00329 4 1PZ -0.14960 0.00923 0.06096 -0.03740 -0.24074 5 2 C 1S 0.44275 0.20080 0.10973 -0.20183 0.22881 6 1PX -0.00988 0.07450 0.01462 0.17836 0.02590 7 1PY 0.12357 -0.12548 -0.06739 -0.18750 -0.13827 8 1PZ -0.03300 0.04482 0.02645 0.09425 -0.01914 9 3 C 1S 0.44275 -0.20079 -0.10972 -0.20188 -0.22874 10 1PX -0.00978 -0.07439 -0.01457 0.17819 -0.02584 11 1PY -0.12352 -0.12547 -0.06737 0.18746 -0.13839 12 1PZ -0.03321 -0.04502 -0.02657 0.09457 0.01887 13 4 C 1S -0.00242 -0.46705 -0.12449 0.37834 -0.04454 14 1PX -0.11157 0.00642 0.10239 0.02551 0.07956 15 1PY -0.01481 -0.01041 -0.00399 0.07718 -0.00365 16 1PZ -0.14963 -0.00923 -0.06096 -0.03720 0.24074 17 5 C 1S -0.40406 -0.23245 -0.12356 -0.17142 0.36305 18 1PX -0.02833 0.01167 0.02787 -0.02008 0.01419 19 1PY 0.07831 -0.11533 -0.05984 0.12784 0.16796 20 1PZ -0.02218 0.08521 0.01895 -0.16835 0.01963 21 6 C 1S -0.40405 0.23249 0.12358 -0.17152 -0.36300 22 1PX -0.02827 -0.01157 -0.02783 -0.01997 -0.01431 23 1PY -0.07831 -0.11519 -0.05982 -0.12753 0.16802 24 1PZ -0.02232 -0.08539 -0.01904 -0.16856 -0.01930 25 7 H 1S 0.15124 0.07819 0.05163 -0.11291 0.13456 26 8 H 1S -0.13789 0.08597 0.06248 -0.09590 -0.17816 27 9 H 1S -0.00631 -0.18317 -0.04909 0.19485 -0.02353 28 10 H 1S -0.13790 -0.08596 -0.06247 -0.09586 0.17819 29 11 H 1S -0.00631 0.18317 0.04907 0.19485 0.02347 30 12 H 1S 0.15124 -0.07819 -0.05163 -0.11294 -0.13452 31 13 C 1S -0.04706 0.20191 -0.30363 -0.00998 0.14726 32 1PX -0.03784 -0.04217 -0.11713 -0.17949 -0.04183 33 1PY -0.00632 -0.09694 0.13244 -0.05318 -0.07408 34 1PZ -0.03417 0.04704 -0.02460 0.02628 -0.04317 35 14 H 1S 0.00160 0.08177 -0.13232 0.00751 0.10403 36 15 C 1S -0.04705 -0.20199 0.30364 -0.01003 -0.14726 37 1PX -0.03784 0.04224 0.11704 -0.17950 0.04194 38 1PY 0.00635 -0.09681 0.13250 0.05296 -0.07413 39 1PZ -0.03416 -0.04719 0.02480 0.02638 0.04304 40 16 H 1S 0.00160 -0.08180 0.13233 0.00748 -0.10403 41 17 C 1S -0.02072 0.06082 -0.35816 -0.14067 -0.09948 42 1PX 0.05236 -0.08452 0.09066 0.04232 -0.08734 43 1PY -0.00442 0.03205 -0.10720 -0.03660 -0.07150 44 1PZ 0.01183 -0.02918 0.06077 0.06152 -0.08666 45 18 C 1S -0.02072 -0.06084 0.35817 -0.14059 0.09952 46 1PX 0.05236 0.08453 -0.09059 0.04234 0.08739 47 1PY 0.00445 0.03208 -0.10719 0.03649 -0.07157 48 1PZ 0.01184 0.02924 -0.06093 0.06161 0.08653 49 19 O 1S 0.03810 0.11948 -0.28731 0.06453 -0.09274 50 1PX 0.01082 0.01665 -0.05550 0.02163 0.01240 51 1PY -0.00562 -0.00945 -0.09687 0.03544 -0.08127 52 1PZ -0.00170 0.00108 -0.03882 0.02861 0.02554 53 20 O 1S 0.03811 -0.11948 0.28730 0.06459 0.09273 54 1PX 0.01081 -0.01664 0.05557 0.02166 -0.01234 55 1PY 0.00563 -0.00946 -0.09689 -0.03552 -0.08123 56 1PZ -0.00170 -0.00109 0.03868 0.02855 -0.02567 57 21 O 1S 0.10649 0.00004 -0.00001 0.16751 -0.00003 58 1PX 0.01507 0.00001 -0.00011 0.08770 -0.00011 59 1PY 0.00001 -0.00797 0.25621 0.00005 0.23283 60 1PZ -0.00475 0.00000 0.00019 0.07766 0.00017 61 22 H 1S -0.15574 -0.08918 -0.03510 -0.08766 0.18805 62 23 H 1S -0.15574 0.08919 0.03511 -0.08771 -0.18802 11 12 13 14 15 O O O O O Eigenvalues -- -0.83894 -0.79730 -0.68239 -0.66421 -0.66290 1 1 C 1S -0.04432 0.13362 0.00762 -0.21749 -0.03184 2 1PX 0.16527 -0.03370 -0.04215 -0.13333 0.18246 3 1PY -0.00540 -0.08843 -0.19404 0.09068 -0.07395 4 1PZ 0.06313 0.05588 -0.04141 0.03168 -0.06523 5 2 C 1S -0.23560 0.01254 0.01153 0.23471 0.02358 6 1PX -0.00122 -0.01505 -0.08041 -0.11445 -0.10517 7 1PY 0.14210 -0.05599 -0.12826 -0.13193 0.01826 8 1PZ -0.00484 0.04625 -0.08008 -0.06153 -0.17381 9 3 C 1S 0.23562 0.01252 0.01155 -0.23476 0.02301 10 1PX 0.00108 -0.01510 -0.08053 0.11471 -0.10487 11 1PY 0.14208 0.05589 0.12834 -0.13178 -0.01839 12 1PZ 0.00506 0.04634 -0.07987 0.06169 -0.17369 13 4 C 1S 0.04428 0.13362 0.00761 0.21760 -0.03132 14 1PX -0.16527 -0.03376 -0.04234 0.13277 0.18273 15 1PY -0.00544 0.08831 0.19407 0.09083 0.07443 16 1PZ -0.06314 0.05603 -0.04107 -0.03135 -0.06521 17 5 C 1S -0.10817 -0.06760 0.03922 -0.15330 -0.00592 18 1PX -0.02735 -0.00324 -0.05282 0.01361 0.23028 19 1PY -0.05010 0.08789 0.05905 -0.05660 0.03289 20 1PZ -0.00928 -0.07780 0.15230 -0.12763 0.04864 21 6 C 1S 0.10818 -0.06761 0.03921 0.15331 -0.00556 22 1PX 0.02739 -0.00316 -0.05276 -0.01418 0.23027 23 1PY -0.05008 -0.08776 -0.05934 -0.05683 -0.03293 24 1PZ 0.00922 -0.07795 0.15220 0.12748 0.04890 25 7 H 1S -0.14282 0.01586 0.11178 0.23287 0.10633 26 8 H 1S 0.04606 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0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.24993 42 1PX 0.00000 0.83024 43 1PY 0.00000 0.00000 0.83802 44 1PZ 0.00000 0.00000 0.00000 0.77701 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.24993 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.83018 47 1PY 0.00000 0.83800 48 1PZ 0.00000 0.00000 0.77708 49 19 O 1S 0.00000 0.00000 0.00000 1.91089 50 1PX 0.00000 0.00000 0.00000 0.00000 1.60761 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.26253 52 1PZ 0.00000 1.47966 53 20 O 1S 0.00000 0.00000 1.91089 54 1PX 0.00000 0.00000 0.00000 1.60721 55 1PY 0.00000 0.00000 0.00000 0.00000 1.26238 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.48020 57 21 O 1S 0.00000 1.88139 58 1PX 0.00000 0.00000 1.53785 59 1PY 0.00000 0.00000 0.00000 1.19017 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.64290 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.89916 62 23 H 1S 0.00000 0.89915 Gross orbital populations: 1 1 1 C 1S 1.23395 2 1PX 0.88664 3 1PY 0.99909 4 1PZ 0.92465 5 2 C 1S 1.23284 6 1PX 0.97833 7 1PY 0.95126 8 1PZ 0.99954 9 3 C 1S 1.23284 10 1PX 0.97838 11 1PY 0.95124 12 1PZ 0.99951 13 4 C 1S 1.23395 14 1PX 0.88661 15 1PY 0.99919 16 1PZ 0.92457 17 5 C 1S 1.22143 18 1PX 1.04204 19 1PY 0.95217 20 1PZ 0.94822 21 6 C 1S 1.22143 22 1PX 1.04205 23 1PY 0.95225 24 1PZ 0.94813 25 7 H 1S 0.85715 26 8 H 1S 0.89742 27 9 H 1S 0.87709 28 10 H 1S 0.89742 29 11 H 1S 0.87709 30 12 H 1S 0.85715 31 13 C 1S 1.25567 32 1PX 0.93731 33 1PY 0.94768 34 1PZ 1.02480 35 14 H 1S 0.85151 36 15 C 1S 1.25568 37 1PX 0.93736 38 1PY 0.94771 39 1PZ 1.02474 40 16 H 1S 0.85151 41 17 C 1S 1.24993 42 1PX 0.83024 43 1PY 0.83802 44 1PZ 0.77701 45 18 C 1S 1.24993 46 1PX 0.83018 47 1PY 0.83800 48 1PZ 0.77708 49 19 O 1S 1.91089 50 1PX 1.60761 51 1PY 1.26253 52 1PZ 1.47966 53 20 O 1S 1.91089 54 1PX 1.60721 55 1PY 1.26238 56 1PZ 1.48020 57 21 O 1S 1.88139 58 1PX 1.53785 59 1PY 1.19017 60 1PZ 1.64290 61 22 H 1S 0.89916 62 23 H 1S 0.89915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.044334 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.161973 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.161977 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.044324 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163862 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163863 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857151 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897420 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877092 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897419 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877092 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857152 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.165472 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851509 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.165487 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851508 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.695194 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.695193 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.260682 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.260686 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.252302 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.899155 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.899151 Mulliken charges: 1 1 C -0.044334 2 C -0.161973 3 C -0.161977 4 C -0.044324 5 C -0.163862 6 C -0.163863 7 H 0.142849 8 H 0.102580 9 H 0.122908 10 H 0.102581 11 H 0.122908 12 H 0.142848 13 C -0.165472 14 H 0.148491 15 C -0.165487 16 H 0.148492 17 C 0.304806 18 C 0.304807 19 O -0.260682 20 O -0.260686 21 O -0.252302 22 H 0.100845 23 H 0.100849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078575 2 C -0.019124 3 C -0.019129 4 C 0.078584 5 C 0.039563 6 C 0.039566 13 C -0.016981 15 C -0.016995 17 C 0.304806 18 C 0.304807 19 O -0.260682 20 O -0.260686 21 O -0.252302 APT charges: 1 1 C -0.044334 2 C -0.161973 3 C -0.161977 4 C -0.044324 5 C -0.163862 6 C -0.163863 7 H 0.142849 8 H 0.102580 9 H 0.122908 10 H 0.102581 11 H 0.122908 12 H 0.142848 13 C -0.165472 14 H 0.148491 15 C -0.165487 16 H 0.148492 17 C 0.304806 18 C 0.304807 19 O -0.260682 20 O -0.260686 21 O -0.252302 22 H 0.100845 23 H 0.100849 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.078575 2 C -0.019124 3 C -0.019129 4 C 0.078584 5 C 0.039563 6 C 0.039566 13 C -0.016981 15 C -0.016995 17 C 0.304806 18 C 0.304807 19 O -0.260682 20 O -0.260686 21 O -0.252302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8859 Y= -0.0005 Z= -2.0229 Tot= 5.2881 N-N= 4.740550622615D+02 E-N=-8.501429194288D+02 KE=-4.726023403435D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.567403 -1.400840 2 O -1.463162 -1.316304 3 O -1.448768 -1.220394 4 O -1.369706 -1.141789 5 O -1.209370 -1.104521 6 O -1.190278 -1.112905 7 O -1.180135 -1.107030 8 O -0.971009 -0.880727 9 O -0.886014 -0.827630 10 O -0.873655 -0.830121 11 O -0.838936 -0.763603 12 O -0.797300 -0.742377 13 O -0.682393 -0.645104 14 O -0.664205 -0.642696 15 O -0.662902 -0.618592 16 O -0.659333 -0.621622 17 O -0.631504 -0.600220 18 O -0.590094 -0.528682 19 O -0.585044 -0.558299 20 O -0.564012 -0.529493 21 O -0.550817 -0.501678 22 O -0.545977 -0.506647 23 O -0.537598 -0.507451 24 O -0.521911 -0.510832 25 O -0.511622 -0.511822 26 O -0.495640 -0.481646 27 O -0.478578 -0.492988 28 O -0.457659 -0.422852 29 O -0.447098 -0.442497 30 O -0.444894 -0.441814 31 O -0.431854 -0.401149 32 O -0.428548 -0.408890 33 O -0.406612 -0.424169 34 O -0.381829 -0.382735 35 V -0.002707 -0.277640 36 V 0.022967 -0.260063 37 V 0.028465 -0.257159 38 V 0.058564 -0.247378 39 V 0.070435 -0.237840 40 V 0.084827 -0.256627 41 V 0.096209 -0.223840 42 V 0.103417 -0.209852 43 V 0.104783 -0.235065 44 V 0.115604 -0.235119 45 V 0.123317 -0.269177 46 V 0.123532 -0.242138 47 V 0.130493 -0.298097 48 V 0.131012 -0.267006 49 V 0.136032 -0.282801 50 V 0.139320 -0.253819 51 V 0.144247 -0.257957 52 V 0.150677 -0.230688 53 V 0.156983 -0.235845 54 V 0.158483 -0.271439 55 V 0.160926 -0.262018 56 V 0.165552 -0.244895 57 V 0.168218 -0.255134 58 V 0.180052 -0.191196 59 V 0.189594 -0.111290 60 V 0.192705 -0.172625 61 V 0.222121 -0.081103 62 V 0.225966 -0.089393 Total kinetic energy from orbitals=-4.726023403435D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.185 -0.018 95.484 6.654 0.042 44.464 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043750625 0.014512567 -0.030528068 2 6 -0.000667912 0.001344576 -0.001383217 3 6 -0.000668600 -0.001341128 -0.001384457 4 6 0.043767773 -0.014425364 -0.030556212 5 6 0.001734486 -0.000082698 -0.006727548 6 6 0.001735269 0.000095533 -0.006727942 7 1 -0.001976318 -0.000841701 0.003477394 8 1 -0.001360256 -0.000471182 -0.002699913 9 1 0.001211646 -0.000861022 -0.001002487 10 1 -0.001361180 0.000474445 -0.002699164 11 1 0.001210514 0.000863704 -0.001000890 12 1 -0.001977466 0.000834387 0.003479091 13 6 -0.037302436 -0.009905128 0.038929448 14 1 0.000362082 0.002024172 0.001035759 15 6 -0.037314329 0.009811445 0.038948493 16 1 0.000363664 -0.002025525 0.001032454 17 6 -0.006964616 -0.000134781 0.005860162 18 6 -0.006967328 0.000118860 0.005860744 19 8 0.002331328 -0.002061133 -0.002863340 20 8 0.002334306 0.002065079 -0.002859731 21 8 -0.001024697 0.000007389 -0.010666575 22 1 -0.000608306 0.000052086 0.001238301 23 1 -0.000608252 -0.000054580 0.001237695 ------------------------------------------------------------------- Cartesian Forces: Max 0.043767773 RMS 0.013523476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006937 at pt 19 Maximum DWI gradient std dev = 0.001362813 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 2.91831 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240856 -1.301185 0.019421 2 6 0 -2.387017 -0.673453 -0.682728 3 6 0 -2.387583 0.672534 -0.681616 4 6 0 -1.241966 1.300086 0.021573 5 6 0 -1.034700 0.759613 1.431872 6 6 0 -1.034122 -0.762870 1.430629 7 1 0 -3.088013 -1.295033 -1.250081 8 1 0 -1.818439 -1.154723 2.126854 9 1 0 -1.245630 2.412658 0.002790 10 1 0 -1.819241 1.149732 2.128819 11 1 0 -1.243579 -2.413729 -0.001189 12 1 0 -3.089099 1.294454 -1.247953 13 6 0 0.071016 -0.766031 -0.937719 14 1 0 -0.028029 -1.250339 -1.931706 15 6 0 0.070378 0.767605 -0.936510 16 1 0 -0.029155 1.253410 -1.929714 17 6 0 1.344360 -1.139557 -0.217343 18 6 0 1.343450 1.141073 -0.215623 19 8 0 1.825456 2.214910 0.109491 20 8 0 1.827168 -2.213505 0.106207 21 8 0 2.006323 0.000657 0.265142 22 1 0 -0.046051 1.139156 1.808815 23 1 0 -0.045225 -1.142281 1.807049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483490 0.000000 3 C 2.387886 1.345987 0.000000 4 C 2.601272 2.387894 1.483488 0.000000 5 C 2.506872 2.890324 2.510918 1.524472 0.000000 6 C 1.524477 2.510895 2.890297 2.506876 1.522483 7 H 2.241352 1.095283 2.164502 3.429232 3.953547 8 H 2.190052 2.906656 3.398573 3.284908 2.182184 9 H 3.713883 3.361068 2.191004 1.112736 2.195296 10 H 3.284978 3.398701 2.906763 2.190054 1.119568 11 H 1.112739 2.191005 3.361063 3.713885 3.488179 12 H 3.429224 2.164499 1.095284 2.241345 3.418782 13 C 1.709828 2.472957 2.860029 2.629259 3.027401 14 H 2.297919 2.730854 3.290540 3.434182 4.045609 15 C 2.629264 2.860042 2.472970 1.709885 2.613522 16 H 3.434138 3.290485 2.730814 2.297957 3.543334 17 C 2.601062 3.789064 4.174520 3.563428 3.462179 18 C 3.563497 4.174575 3.789101 2.601139 2.918108 19 O 4.666187 5.168673 4.555708 3.202141 3.470889 20 O 3.201973 4.555604 5.168560 4.666055 4.334409 21 O 3.507042 4.544701 4.544686 3.507024 3.344412 22 H 3.253421 3.869555 3.450036 2.156466 1.124084 23 H 2.156478 3.450040 3.869580 3.253501 2.176469 6 7 8 9 10 6 C 0.000000 7 H 3.418752 0.000000 8 H 1.119568 3.610428 0.000000 9 H 3.488185 4.325624 4.191177 0.000000 10 H 2.182184 4.359314 2.304456 2.538505 0.000000 11 H 2.195293 2.492618 2.538528 4.826389 4.191250 12 H 3.953519 2.589488 4.359170 2.492612 3.610550 13 C 2.613505 3.218210 3.621150 3.566816 4.080058 14 H 3.543323 3.135300 4.436960 4.317681 5.045457 15 C 3.027477 3.785265 4.080094 2.306591 3.621177 16 H 4.045645 4.038944 5.045432 2.560906 4.436985 17 C 2.918026 4.553751 3.936849 4.401674 4.555621 18 C 3.462368 5.161645 4.555812 2.892745 3.936889 19 O 4.334715 6.189532 5.357438 3.079296 4.300709 20 O 3.470650 5.180937 4.300520 5.554653 5.357109 21 O 3.344493 5.470554 4.407910 4.057311 4.407788 22 H 2.176467 4.953346 2.916228 2.514463 1.801864 23 H 1.124083 4.316008 1.801865 4.163402 2.916161 11 12 13 14 15 11 H 0.000000 12 H 4.325620 0.000000 13 C 2.306546 3.785257 0.000000 14 H 2.560846 4.039014 1.110124 0.000000 15 C 3.566818 3.218208 1.533637 2.252153 0.000000 16 H 4.317632 3.135242 2.252162 2.503750 1.110121 17 C 2.892692 5.161601 1.509923 2.198810 2.403642 18 C 4.401740 4.553759 2.403655 3.247267 1.509924 19 O 5.554775 5.180998 3.613962 4.428300 2.503819 20 O 3.079141 6.189443 2.503803 2.919339 3.613943 21 O 4.057346 5.470529 2.404183 3.244953 2.404175 22 H 4.163313 4.316026 3.344681 4.438638 2.772799 23 H 2.514430 4.953371 2.772873 3.740355 3.344868 16 17 18 19 20 16 H 0.000000 17 C 3.247314 0.000000 18 C 2.198811 2.280630 0.000000 19 O 2.919319 3.404514 1.221128 0.000000 20 O 4.428365 1.221128 3.404519 4.428416 0.000000 21 O 3.244989 1.403949 1.403952 2.227073 2.227077 22 H 3.740312 3.351281 2.455416 2.747269 4.200971 23 H 4.438805 2.455425 3.351615 4.201413 2.747041 21 22 23 21 O 0.000000 22 H 2.809153 0.000000 23 H 2.809383 2.281437 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2594380 0.9131692 0.6881714 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.5182727946 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000210 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. 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) = -0.131017801714 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9972 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 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= 69 RMS=1.28D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.84D-04 Max=5.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.73D-05 Max=5.44D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.03D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.44D-07 Max=4.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=9.11D-08 Max=8.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.47D-08 Max=7.89D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=1.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.57075 -1.46522 -1.44970 -1.37037 -1.20894 Alpha occ. eigenvalues -- -1.18948 -1.18329 -0.97084 -0.88775 -0.87327 Alpha occ. eigenvalues -- -0.83937 -0.79689 -0.68362 -0.66644 -0.66352 Alpha occ. eigenvalues -- -0.65965 -0.63145 -0.59057 -0.58550 -0.56496 Alpha occ. eigenvalues -- -0.54988 -0.54663 -0.53717 -0.52122 -0.51036 Alpha occ. eigenvalues -- -0.49780 -0.48000 -0.45827 -0.44708 -0.44431 Alpha occ. eigenvalues -- -0.43171 -0.42916 -0.41020 -0.38311 Alpha virt. eigenvalues -- -0.00090 0.02254 0.03024 0.05828 0.07446 Alpha virt. eigenvalues -- 0.08456 0.09834 0.10250 0.10332 0.11514 Alpha virt. eigenvalues -- 0.12363 0.12387 0.13064 0.13125 0.13590 Alpha virt. eigenvalues -- 0.13759 0.14408 0.15067 0.15736 0.15900 Alpha virt. eigenvalues -- 0.16121 0.16605 0.16804 0.18011 0.18893 Alpha virt. eigenvalues -- 0.19298 0.22142 0.22530 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.57075 -1.46522 -1.44970 -1.37037 -1.20894 1 1 C 1S 0.21987 -0.28715 0.04444 -0.03687 -0.04328 2 1PX 0.01904 0.03337 0.01634 0.00895 0.09553 3 1PY 0.05803 -0.07676 -0.00252 -0.00271 -0.01552 4 1PZ -0.00449 -0.00494 -0.00232 -0.00549 -0.08972 5 2 C 1S 0.17141 -0.30037 0.01047 -0.04280 -0.14878 6 1PX 0.05237 -0.06564 0.00599 -0.00523 0.01783 7 1PY 0.03120 -0.05891 -0.00685 -0.00785 -0.03939 8 1PZ 0.02522 -0.04057 0.00228 -0.00624 -0.03242 9 3 C 1S 0.17141 -0.30036 -0.01057 -0.04280 -0.14882 10 1PX 0.05239 -0.06569 -0.00601 -0.00524 0.01778 11 1PY -0.03120 0.05892 -0.00683 0.00786 0.03943 12 1PZ 0.02517 -0.04047 -0.00230 -0.00622 -0.03236 13 4 C 1S 0.21986 -0.28713 -0.04452 -0.03686 -0.04338 14 1PX 0.01909 0.03331 -0.01633 0.00895 0.09551 15 1PY -0.05800 0.07680 -0.00251 0.00273 0.01575 16 1PZ -0.00458 -0.00481 0.00231 -0.00548 -0.08969 17 5 C 1S 0.17729 -0.24490 -0.02083 -0.03715 -0.23888 18 1PX 0.00492 0.01999 -0.00498 0.00452 0.02850 19 1PY -0.02559 0.03824 -0.01068 0.00333 0.04773 20 1PZ -0.05359 0.06482 0.00838 0.00610 -0.00771 21 6 C 1S 0.17729 -0.24491 0.02077 -0.03716 -0.23885 22 1PX 0.00490 0.02001 0.00500 0.00452 0.02854 23 1PY 0.02568 -0.03832 -0.01068 -0.00334 -0.04771 24 1PZ -0.05355 0.06476 -0.00838 0.00610 -0.00781 25 7 H 1S 0.04097 -0.07654 0.00366 -0.01197 -0.04563 26 8 H 1S 0.04865 -0.07584 0.00578 -0.01321 -0.09426 27 9 H 1S 0.06121 -0.07613 -0.01997 -0.01460 -0.00870 28 10 H 1S 0.04865 -0.07583 -0.00581 -0.01321 -0.09428 29 11 H 1S 0.06121 -0.07614 0.01995 -0.01460 -0.00866 30 12 H 1S 0.04097 -0.07653 -0.00369 -0.01197 -0.04565 31 13 C 1S 0.29048 -0.09986 0.07787 0.04531 0.45775 32 1PX 0.02837 0.09451 0.03347 0.02299 0.06087 33 1PY 0.04682 -0.01888 -0.04454 0.04457 0.09215 34 1PZ 0.05910 -0.01322 0.02399 0.00299 -0.01260 35 14 H 1S 0.08082 -0.03361 0.02823 0.00495 0.15791 36 15 C 1S 0.29047 -0.09983 -0.07791 0.04532 0.45771 37 1PX 0.02841 0.09450 -0.03341 0.02302 0.06095 38 1PY -0.04689 0.01899 -0.04452 -0.04455 -0.09210 39 1PZ 0.05902 -0.01319 -0.02406 0.00292 -0.01275 40 16 H 1S 0.08082 -0.03360 -0.02824 0.00495 0.15789 41 17 C 1S 0.34183 0.21112 0.33637 -0.05411 0.10431 42 1PX 0.00531 0.10052 0.07414 -0.02537 -0.16829 43 1PY 0.06177 0.00274 -0.17381 0.29588 0.01243 44 1PZ 0.02390 0.05035 0.05404 -0.01547 -0.11908 45 18 C 1S 0.34182 0.21122 -0.33633 -0.05411 0.10430 46 1PX 0.00536 0.10054 -0.07398 -0.02514 -0.16826 47 1PY -0.06181 -0.00268 -0.17378 -0.29588 -0.01238 48 1PZ 0.02381 0.05036 -0.05428 -0.01591 -0.11908 49 19 O 1S 0.19581 0.23764 -0.54160 -0.49512 -0.08511 50 1PX -0.03626 -0.02074 0.07351 0.06217 -0.02799 51 1PY -0.08463 -0.08357 0.15807 0.09360 0.01693 52 1PZ -0.01973 -0.01839 0.04797 0.04153 -0.02159 53 20 O 1S 0.19583 0.23750 0.54167 -0.49511 -0.08514 54 1PX -0.03633 -0.02078 -0.07363 0.06224 -0.02798 55 1PY 0.08464 0.08354 0.15811 -0.09361 -0.01692 56 1PZ -0.01961 -0.01825 -0.04775 0.04140 -0.02161 57 21 O 1S 0.42924 0.39567 0.00004 0.51501 -0.37296 58 1PX -0.11182 -0.05948 0.00004 -0.09157 -0.03055 59 1PY 0.00001 0.00003 -0.12473 0.00001 0.00001 60 1PZ -0.07359 -0.05141 -0.00010 -0.06606 -0.02280 61 22 H 1S 0.06668 -0.06380 -0.01781 -0.01198 -0.07071 62 23 H 1S 0.06668 -0.06381 0.01779 -0.01199 -0.07069 6 7 8 9 10 O O O O O Eigenvalues -- -1.18948 -1.18329 -0.97084 -0.88775 -0.87327 1 1 C 1S -0.00354 0.46529 0.12840 0.37416 0.04162 2 1PX -0.10975 -0.00244 -0.10661 0.02761 -0.06656 3 1PY 0.01461 -0.01102 -0.00495 -0.07363 -0.00328 4 1PZ -0.15052 0.00659 0.06326 -0.03951 -0.23771 5 2 C 1S 0.44068 0.19697 0.11429 -0.20232 0.21214 6 1PX -0.00971 0.07453 0.01576 0.17827 0.02538 7 1PY 0.12369 -0.12304 -0.07016 -0.18382 -0.12818 8 1PZ -0.03389 0.04313 0.02685 0.09017 -0.02015 9 3 C 1S 0.44068 -0.19697 -0.11427 -0.20236 -0.21208 10 1PX -0.00961 -0.07443 -0.01571 0.17810 -0.02533 11 1PY -0.12364 -0.12303 -0.07013 0.18380 -0.12829 12 1PZ -0.03409 -0.04333 -0.02696 0.09048 0.01991 13 4 C 1S -0.00355 -0.46529 -0.12842 0.37415 -0.04173 14 1PX -0.10974 0.00243 0.10660 0.02756 0.06657 15 1PY -0.01446 -0.01100 -0.00476 0.07372 -0.00364 16 1PZ -0.15055 -0.00659 -0.06327 -0.03933 0.23771 17 5 C 1S -0.40807 -0.22824 -0.12902 -0.16960 0.35967 18 1PX -0.02826 0.01010 0.02813 -0.01791 0.01275 19 1PY 0.07944 -0.11310 -0.06239 0.12413 0.16627 20 1PZ -0.02245 0.08474 0.01991 -0.16538 0.01942 21 6 C 1S -0.40806 0.22829 0.12905 -0.16969 -0.35962 22 1PX -0.02820 -0.01000 -0.02808 -0.01781 -0.01287 23 1PY -0.07943 -0.11296 -0.06237 -0.12383 0.16633 24 1PZ -0.02258 -0.08493 -0.02000 -0.16559 -0.01910 25 7 H 1S 0.15032 0.07670 0.05412 -0.11274 0.12507 26 8 H 1S -0.13914 0.08417 0.06518 -0.09478 -0.17718 27 9 H 1S -0.00652 -0.18230 -0.05180 0.19039 -0.02183 28 10 H 1S -0.13915 -0.08415 -0.06516 -0.09474 0.17720 29 11 H 1S -0.00651 0.18230 0.05179 0.19039 0.02177 30 12 H 1S 0.15032 -0.07670 -0.05411 -0.11276 -0.12503 31 13 C 1S -0.03662 0.21188 -0.29919 -0.01115 0.15826 32 1PX -0.03761 -0.04461 -0.11846 -0.18886 -0.04372 33 1PY -0.00385 -0.10095 0.12901 -0.05542 -0.07895 34 1PZ -0.03612 0.04904 -0.02275 0.02836 -0.04523 35 14 H 1S 0.00565 0.08434 -0.13010 0.00524 0.10964 36 15 C 1S -0.03662 -0.21197 0.29920 -0.01119 -0.15827 37 1PX -0.03762 0.04467 0.11836 -0.18888 0.04383 38 1PY 0.00387 -0.10080 0.12907 0.05519 -0.07900 39 1PZ -0.03611 -0.04920 0.02294 0.02847 0.04510 40 16 H 1S 0.00565 -0.08437 0.13011 0.00521 -0.10965 41 17 C 1S -0.01880 0.06216 -0.35647 -0.14884 -0.10903 42 1PX 0.04945 -0.08781 0.08887 0.04652 -0.09762 43 1PY -0.00418 0.03309 -0.10708 -0.03821 -0.07849 44 1PZ 0.00882 -0.03005 0.05873 0.06459 -0.09244 45 18 C 1S -0.01880 -0.06219 0.35649 -0.14876 0.10907 46 1PX 0.04944 0.08781 -0.08879 0.04653 0.09768 47 1PY 0.00420 0.03312 -0.10707 0.03810 -0.07856 48 1PZ 0.00882 0.03012 -0.05889 0.06468 0.09230 49 19 O 1S 0.03669 0.12366 -0.28565 0.06860 -0.10087 50 1PX 0.01036 0.01698 -0.05515 0.02367 0.01466 51 1PY -0.00529 -0.01016 -0.09710 0.03709 -0.08920 52 1PZ -0.00227 0.00104 -0.03807 0.03011 0.02671 53 20 O 1S 0.03670 -0.12365 0.28564 0.06866 0.10085 54 1PX 0.01035 -0.01696 0.05522 0.02370 -0.01459 55 1PY 0.00530 -0.01017 -0.09711 -0.03717 -0.08916 56 1PZ -0.00226 -0.00105 0.03793 0.03005 -0.02685 57 21 O 1S 0.09883 0.00004 -0.00001 0.17619 -0.00002 58 1PX 0.01463 0.00001 -0.00011 0.09284 -0.00012 59 1PY 0.00001 -0.00759 0.25741 0.00004 0.25575 60 1PZ -0.00537 0.00000 0.00019 0.08096 0.00018 61 22 H 1S -0.15719 -0.08777 -0.03749 -0.08683 0.18613 62 23 H 1S -0.15719 0.08779 0.03750 -0.08688 -0.18611 11 12 13 14 15 O O O O O Eigenvalues -- -0.83937 -0.79689 -0.68362 -0.66644 -0.66352 1 1 C 1S -0.04731 0.14021 0.00937 -0.21401 -0.03867 2 1PX 0.17293 -0.03423 -0.04949 -0.13533 0.18480 3 1PY -0.00451 -0.09386 -0.19578 0.08277 -0.04804 4 1PZ 0.07258 0.05880 -0.04175 0.03468 -0.07040 5 2 C 1S -0.25151 0.01177 0.01064 0.23332 0.02125 6 1PX -0.00250 -0.01374 -0.07609 -0.11385 -0.09203 7 1PY 0.15175 -0.05913 -0.13067 -0.13216 0.03502 8 1PZ -0.00369 0.04715 -0.07305 -0.05844 -0.16248 9 3 C 1S 0.25153 0.01175 0.01066 -0.23333 0.02101 10 1PX 0.00235 -0.01379 -0.07621 0.11399 -0.09187 11 1PY 0.15173 0.05903 0.13074 -0.13205 -0.03497 12 1PZ 0.00394 0.04724 -0.07283 0.05836 -0.16248 13 4 C 1S 0.04728 0.14021 0.00936 0.21406 -0.03846 14 1PX -0.17293 -0.03430 -0.04968 0.13504 0.18490 15 1PY -0.00454 0.09374 0.19580 0.08300 0.04840 16 1PZ -0.07259 0.05896 -0.04141 -0.03445 -0.07038 17 5 C 1S -0.12381 -0.07025 0.04046 -0.14887 -0.00442 18 1PX -0.02891 -0.00304 -0.06079 0.01566 0.22298 19 1PY -0.05720 0.09157 0.05905 -0.05573 0.01664 20 1PZ -0.01107 -0.08170 0.15193 -0.12316 0.04691 21 6 C 1S 0.12382 -0.07026 0.04045 0.14888 -0.00428 22 1PX 0.02896 -0.00297 -0.06074 -0.01589 0.22298 23 1PY -0.05718 -0.09144 -0.05934 -0.05600 -0.01660 24 1PZ 0.01099 -0.08185 0.15182 0.12307 0.04700 25 7 H 1S -0.15295 0.01649 0.10802 0.23086 0.08844 26 8 H 1S 0.05367 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0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.25075 42 1PX 0.00000 0.83216 43 1PY 0.00000 0.00000 0.83800 44 1PZ 0.00000 0.00000 0.00000 0.77535 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.25075 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.83210 47 1PY 0.00000 0.83798 48 1PZ 0.00000 0.00000 0.77542 49 19 O 1S 0.00000 0.00000 0.00000 1.91089 50 1PX 0.00000 0.00000 0.00000 0.00000 1.60971 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.26312 52 1PZ 0.00000 1.47588 53 20 O 1S 0.00000 0.00000 1.91089 54 1PX 0.00000 0.00000 0.00000 1.60931 55 1PY 0.00000 0.00000 0.00000 0.00000 1.26298 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.47642 57 21 O 1S 0.00000 1.88111 58 1PX 0.00000 0.00000 1.53572 59 1PY 0.00000 0.00000 0.00000 1.18992 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.64438 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90006 62 23 H 1S 0.00000 0.90006 Gross orbital populations: 1 1 1 C 1S 1.23041 2 1PX 0.88992 3 1PY 1.00090 4 1PZ 0.92710 5 2 C 1S 1.23381 6 1PX 0.97861 7 1PY 0.95131 8 1PZ 0.99884 9 3 C 1S 1.23380 10 1PX 0.97866 11 1PY 0.95130 12 1PZ 0.99881 13 4 C 1S 1.23042 14 1PX 0.88989 15 1PY 1.00100 16 1PZ 0.92702 17 5 C 1S 1.22221 18 1PX 1.04174 19 1PY 0.95234 20 1PZ 0.94763 21 6 C 1S 1.22221 22 1PX 1.04175 23 1PY 0.95243 24 1PZ 0.94753 25 7 H 1S 0.85683 26 8 H 1S 0.89750 27 9 H 1S 0.87790 28 10 H 1S 0.89750 29 11 H 1S 0.87790 30 12 H 1S 0.85683 31 13 C 1S 1.25260 32 1PX 0.93425 33 1PY 0.94778 34 1PZ 1.02441 35 14 H 1S 0.85242 36 15 C 1S 1.25261 37 1PX 0.93430 38 1PY 0.94781 39 1PZ 1.02434 40 16 H 1S 0.85241 41 17 C 1S 1.25075 42 1PX 0.83216 43 1PY 0.83800 44 1PZ 0.77535 45 18 C 1S 1.25075 46 1PX 0.83210 47 1PY 0.83798 48 1PZ 0.77542 49 19 O 1S 1.91089 50 1PX 1.60971 51 1PY 1.26312 52 1PZ 1.47588 53 20 O 1S 1.91089 54 1PX 1.60931 55 1PY 1.26298 56 1PZ 1.47642 57 21 O 1S 1.88111 58 1PX 1.53572 59 1PY 1.18992 60 1PZ 1.64438 61 22 H 1S 0.90006 62 23 H 1S 0.90006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.048335 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.162567 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162571 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.048325 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163914 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163914 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856831 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897504 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877899 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897503 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877898 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856833 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.159047 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852415 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.159059 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852414 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.696263 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.696261 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.259597 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.259602 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.251131 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900061 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900057 Mulliken charges: 1 1 C -0.048335 2 C -0.162567 3 C -0.162571 4 C -0.048325 5 C -0.163914 6 C -0.163914 7 H 0.143169 8 H 0.102496 9 H 0.122101 10 H 0.102497 11 H 0.122102 12 H 0.143167 13 C -0.159047 14 H 0.147585 15 C -0.159059 16 H 0.147586 17 C 0.303737 18 C 0.303739 19 O -0.259597 20 O -0.259602 21 O -0.251131 22 H 0.099939 23 H 0.099943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.073767 2 C -0.019398 3 C -0.019403 4 C 0.073776 5 C 0.038522 6 C 0.038525 13 C -0.011462 15 C -0.011473 17 C 0.303737 18 C 0.303739 19 O -0.259597 20 O -0.259602 21 O -0.251131 APT charges: 1 1 C -0.048335 2 C -0.162567 3 C -0.162571 4 C -0.048325 5 C -0.163914 6 C -0.163914 7 H 0.143169 8 H 0.102496 9 H 0.122101 10 H 0.102497 11 H 0.122102 12 H 0.143167 13 C -0.159047 14 H 0.147585 15 C -0.159059 16 H 0.147586 17 C 0.303737 18 C 0.303739 19 O -0.259597 20 O -0.259602 21 O -0.251131 22 H 0.099939 23 H 0.099943 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073767 2 C -0.019398 3 C -0.019403 4 C 0.073776 5 C 0.038522 6 C 0.038525 13 C -0.011462 15 C -0.011473 17 C 0.303737 18 C 0.303739 19 O -0.259597 20 O -0.259602 21 O -0.251131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8218 Y= -0.0004 Z= -2.0454 Tot= 5.2377 N-N= 4.745182727946D+02 E-N=-8.510182783499D+02 KE=-4.728333012204D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.570745 -1.406475 2 O -1.465224 -1.314887 3 O -1.449696 -1.220816 4 O -1.370373 -1.141671 5 O -1.208944 -1.104028 6 O -1.189477 -1.113217 7 O -1.183290 -1.109716 8 O -0.970840 -0.880491 9 O -0.887754 -0.828370 10 O -0.873271 -0.828441 11 O -0.839371 -0.765790 12 O -0.796890 -0.741952 13 O -0.683616 -0.646566 14 O -0.666436 -0.642124 15 O -0.663518 -0.615959 16 O -0.659655 -0.623333 17 O -0.631455 -0.600513 18 O -0.590567 -0.529517 19 O -0.585505 -0.557696 20 O -0.564958 -0.530047 21 O -0.549881 -0.503066 22 O -0.546628 -0.506706 23 O -0.537175 -0.505375 24 O -0.521224 -0.511033 25 O -0.510357 -0.511700 26 O -0.497800 -0.482515 27 O -0.480001 -0.492204 28 O -0.458273 -0.422736 29 O -0.447076 -0.440441 30 O -0.444308 -0.439886 31 O -0.431712 -0.402636 32 O -0.429161 -0.413709 33 O -0.410200 -0.424720 34 O -0.383108 -0.383327 35 V -0.000903 -0.275544 36 V 0.022541 -0.261046 37 V 0.030238 -0.252942 38 V 0.058278 -0.247539 39 V 0.074456 -0.236695 40 V 0.084565 -0.251801 41 V 0.098344 -0.222321 42 V 0.102505 -0.212930 43 V 0.103315 -0.240815 44 V 0.115139 -0.234173 45 V 0.123631 -0.266240 46 V 0.123870 -0.243589 47 V 0.130638 -0.266116 48 V 0.131249 -0.296703 49 V 0.135904 -0.284575 50 V 0.137592 -0.255244 51 V 0.144081 -0.258487 52 V 0.150667 -0.230184 53 V 0.157362 -0.233643 54 V 0.159001 -0.270601 55 V 0.161214 -0.261287 56 V 0.166052 -0.247295 57 V 0.168035 -0.258053 58 V 0.180115 -0.192662 59 V 0.188925 -0.109124 60 V 0.192976 -0.174108 61 V 0.221424 -0.081192 62 V 0.225303 -0.089493 Total kinetic energy from orbitals=-4.728333012204D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 58.431 -0.020 95.111 7.440 0.042 43.766 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040638874 0.013467829 -0.028838768 2 6 -0.000208580 0.001042998 -0.000899943 3 6 -0.000209100 -0.001040027 -0.000900748 4 6 0.040657369 -0.013387039 -0.028866545 5 6 0.001811442 -0.000092455 -0.007301321 6 6 0.001812066 0.000106404 -0.007301545 7 1 -0.001866908 -0.000827009 0.003519588 8 1 -0.001383790 -0.000440822 -0.002794230 9 1 0.001257029 -0.000820990 -0.001041886 10 1 -0.001384713 0.000444263 -0.002793614 11 1 0.001255916 0.000823717 -0.001040346 12 1 -0.001867975 0.000819734 0.003521268 13 6 -0.034386870 -0.008663737 0.037259474 14 1 0.000197055 0.001970463 0.001138703 15 6 -0.034399599 0.008576149 0.037278036 16 1 0.000198565 -0.001972067 0.001135592 17 6 -0.007342190 -0.000139080 0.006440603 18 6 -0.007345126 0.000122015 0.006441405 19 8 0.002382764 -0.002097304 -0.003124242 20 8 0.002385873 0.002101625 -0.003120460 21 8 -0.000900153 0.000007811 -0.011134174 22 1 -0.000651025 0.000094746 0.001211936 23 1 -0.000650925 -0.000097226 0.001211216 ------------------------------------------------------------------- Cartesian Forces: Max 0.040657369 RMS 0.012722621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008426 at pt 19 Maximum DWI gradient std dev = 0.001560021 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 3.18363 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225923 -1.296259 0.008734 2 6 0 -2.387013 -0.673083 -0.682967 3 6 0 -2.387579 0.672164 -0.681856 4 6 0 -1.227025 1.295190 0.010875 5 6 0 -1.034003 0.759574 1.428957 6 6 0 -1.033424 -0.762826 1.427713 7 1 0 -3.096519 -1.298916 -1.234021 8 1 0 -1.824905 -1.156669 2.113977 9 1 0 -1.239822 2.409119 -0.002051 10 1 0 -1.825712 1.151694 2.115945 11 1 0 -1.237776 -2.410178 -0.006024 12 1 0 -3.097611 1.298305 -1.231885 13 6 0 0.058454 -0.769101 -0.923782 14 1 0 -0.027416 -1.241581 -1.926602 15 6 0 0.057812 0.770642 -0.922566 16 1 0 -0.028535 1.244645 -1.924623 17 6 0 1.341482 -1.139617 -0.214751 18 6 0 1.340571 1.141126 -0.213031 19 8 0 1.826155 2.214304 0.108553 20 8 0 1.827867 -2.212898 0.105270 21 8 0 2.006092 0.000659 0.261863 22 1 0 -0.049082 1.139707 1.814304 23 1 0 -0.048255 -1.142844 1.812535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488264 0.000000 3 C 2.387687 1.345248 0.000000 4 C 2.591451 2.387695 1.488262 0.000000 5 C 2.506056 2.888488 2.509051 1.528103 0.000000 6 C 1.528107 2.509029 2.888462 2.506061 1.522401 7 H 2.245791 1.094864 2.166250 3.431350 3.947506 8 H 2.193244 2.893565 3.387908 3.285136 2.183294 9 H 3.705420 3.358521 2.190089 1.114077 2.193431 10 H 3.285203 3.388035 2.893671 2.193248 1.119157 11 H 1.114079 2.190091 3.358516 3.705422 3.485401 12 H 3.431342 2.166247 1.094864 2.245785 3.410100 13 C 1.672455 2.459171 2.849361 2.605253 3.010929 14 H 2.277044 2.727181 3.283624 3.409998 4.034552 15 C 2.605259 2.849371 2.459182 1.672504 2.592651 16 H 3.409956 3.283566 2.727140 2.277078 3.534509 17 C 2.581869 3.786628 4.172126 3.546325 3.457113 18 C 3.546395 4.172179 3.786664 2.581941 2.912096 19 O 4.652869 5.168587 4.556149 3.190019 3.469900 20 O 3.189856 4.556047 5.168476 4.652737 4.333364 21 O 3.491703 4.543787 4.543773 3.491683 3.343686 22 H 3.252533 3.871497 3.452243 2.159649 1.123861 23 H 2.159661 3.452245 3.871521 3.252612 2.176701 6 7 8 9 10 6 C 0.000000 7 H 3.410071 0.000000 8 H 1.119158 3.584177 0.000000 9 H 3.485407 4.326037 4.187451 0.000000 10 H 2.183293 4.340819 2.308365 2.531855 0.000000 11 H 2.193428 2.489539 2.531878 4.819299 4.187523 12 H 3.947478 2.597222 4.340676 2.489534 3.584297 13 C 2.592637 3.214158 3.595168 3.554743 4.059492 14 H 3.534499 3.146800 4.423173 4.301329 5.030290 15 C 3.011002 3.785483 4.059526 2.283815 3.595193 16 H 4.034588 4.044646 5.030263 2.553331 4.423197 17 C 2.912016 4.556330 3.930556 4.393392 4.551193 18 C 3.457301 5.165655 4.551381 2.882837 3.930596 19 O 4.333668 6.194993 5.358678 3.074151 4.300569 20 O 3.469662 5.184462 4.300381 5.548448 5.358352 21 O 3.343767 5.473866 4.409794 4.050468 4.409673 22 H 2.176698 4.952378 2.918338 2.515634 1.802094 23 H 1.123859 4.312514 1.802095 4.162811 2.918272 11 12 13 14 15 11 H 0.000000 12 H 4.326033 0.000000 13 C 2.283774 3.785478 0.000000 14 H 2.553275 4.044718 1.111871 0.000000 15 C 3.554745 3.214156 1.539744 2.250420 0.000000 16 H 4.301281 3.146743 2.250428 2.486227 1.111869 17 C 2.882787 5.165613 1.512007 2.194245 2.407883 18 C 4.393459 4.556339 2.407895 3.238055 1.512009 19 O 5.548570 5.184524 3.618174 4.418225 2.504876 20 O 3.074000 6.194906 2.504859 2.917882 3.618156 21 O 4.050504 5.473842 2.406570 3.235381 2.406562 22 H 4.162724 4.312534 3.339495 4.434566 2.763710 23 H 2.515601 4.952400 2.763783 3.740498 3.339679 16 17 18 19 20 16 H 0.000000 17 C 3.238103 0.000000 18 C 2.194246 2.280743 0.000000 19 O 2.917861 3.404147 1.221032 0.000000 20 O 4.418291 1.221031 3.404152 4.427203 0.000000 21 O 3.235418 1.403245 1.403248 2.226231 2.226235 22 H 3.740456 3.353513 2.457890 2.753336 4.205199 23 H 4.434731 2.457898 3.353844 4.205640 2.753108 21 22 23 21 O 0.000000 22 H 2.816246 0.000000 23 H 2.816473 2.282551 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2639866 0.9165234 0.6893485 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.0043430436 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000232 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. 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) = -0.138991710621 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9971 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 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= 69 RMS=1.28D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.66D-05 Max=5.60D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=1.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.35D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.92D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.43D-08 Max=7.75D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.39D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.57456 -1.46752 -1.45060 -1.37101 -1.20870 Alpha occ. eigenvalues -- -1.18868 -1.18715 -0.97064 -0.88967 -0.87320 Alpha occ. eigenvalues -- -0.83966 -0.79648 -0.68495 -0.66879 -0.66418 Alpha occ. eigenvalues -- -0.66001 -0.63133 -0.59108 -0.58600 -0.56585 Alpha occ. eigenvalues -- -0.54927 -0.54732 -0.53658 -0.52054 -0.50941 Alpha occ. eigenvalues -- -0.49989 -0.48155 -0.45883 -0.44717 -0.44377 Alpha occ. eigenvalues -- -0.43138 -0.42977 -0.41295 -0.38423 Alpha virt. eigenvalues -- 0.00059 0.02222 0.03139 0.05781 0.07900 Alpha virt. eigenvalues -- 0.08383 0.09738 0.10179 0.10558 0.11457 Alpha virt. eigenvalues -- 0.12385 0.12419 0.13012 0.13194 0.13596 Alpha virt. eigenvalues -- 0.13603 0.14395 0.15063 0.15768 0.15946 Alpha virt. eigenvalues -- 0.16144 0.16650 0.16785 0.18012 0.18835 Alpha virt. eigenvalues -- 0.19320 0.22082 0.22473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.57456 -1.46752 -1.45060 -1.37101 -1.20870 1 1 C 1S 0.22823 -0.28159 0.04653 -0.03653 -0.04203 2 1PX 0.02063 0.03230 0.01721 0.00876 0.10285 3 1PY 0.06021 -0.07518 -0.00267 -0.00229 -0.01562 4 1PZ -0.00542 -0.00378 -0.00256 -0.00528 -0.08933 5 2 C 1S 0.17566 -0.29270 0.01081 -0.04227 -0.16668 6 1PX 0.05441 -0.06498 0.00623 -0.00527 0.01825 7 1PY 0.03215 -0.05770 -0.00707 -0.00776 -0.04453 8 1PZ 0.02551 -0.03892 0.00231 -0.00603 -0.03218 9 3 C 1S 0.17566 -0.29269 -0.01090 -0.04226 -0.16672 10 1PX 0.05444 -0.06503 -0.00624 -0.00528 0.01819 11 1PY -0.03214 0.05771 -0.00705 0.00777 0.04458 12 1PZ 0.02546 -0.03882 -0.00234 -0.00602 -0.03211 13 4 C 1S 0.22822 -0.28158 -0.04661 -0.03651 -0.04212 14 1PX 0.02067 0.03224 -0.01719 0.00876 0.10283 15 1PY -0.06018 0.07522 -0.00266 0.00231 0.01585 16 1PZ -0.00552 -0.00366 0.00256 -0.00527 -0.08930 17 5 C 1S 0.18095 -0.23717 -0.02133 -0.03638 -0.23731 18 1PX 0.00528 0.01913 -0.00509 0.00440 0.02985 19 1PY -0.02628 0.03726 -0.01093 0.00319 0.04773 20 1PZ -0.05546 0.06364 0.00868 0.00605 -0.00751 21 6 C 1S 0.18095 -0.23718 0.02127 -0.03639 -0.23727 22 1PX 0.00526 0.01916 0.00511 0.00440 0.02989 23 1PY 0.02637 -0.03734 -0.01092 -0.00320 -0.04771 24 1PZ -0.05541 0.06358 -0.00869 0.00605 -0.00761 25 7 H 1S 0.04179 -0.07437 0.00378 -0.01184 -0.05173 26 8 H 1S 0.04959 -0.07345 0.00593 -0.01297 -0.09419 27 9 H 1S 0.06317 -0.07450 -0.02069 -0.01466 -0.00887 28 10 H 1S 0.04958 -0.07344 -0.00595 -0.01296 -0.09421 29 11 H 1S 0.06318 -0.07451 0.02067 -0.01466 -0.00884 30 12 H 1S 0.04179 -0.07437 -0.00380 -0.01184 -0.05174 31 13 C 1S 0.29603 -0.10090 0.07917 0.04262 0.45332 32 1PX 0.02434 0.09722 0.03321 0.02299 0.06189 33 1PY 0.04708 -0.01871 -0.04489 0.04393 0.08970 34 1PZ 0.05975 -0.01351 0.02403 0.00262 -0.01263 35 14 H 1S 0.08258 -0.03333 0.02860 0.00443 0.15685 36 15 C 1S 0.29602 -0.10087 -0.07921 0.04262 0.45327 37 1PX 0.02438 0.09721 -0.03315 0.02303 0.06197 38 1PY -0.04716 0.01883 -0.04487 -0.04391 -0.08965 39 1PZ 0.05967 -0.01348 -0.02410 0.00256 -0.01278 40 16 H 1S 0.08258 -0.03333 -0.02862 0.00443 0.15684 41 17 C 1S 0.33644 0.21886 0.33660 -0.05425 0.10413 42 1PX 0.00251 0.10302 0.07439 -0.02483 -0.16831 43 1PY 0.06139 0.00422 -0.17356 0.29589 0.01278 44 1PZ 0.02252 0.05119 0.05342 -0.01475 -0.11663 45 18 C 1S 0.33642 0.21895 -0.33656 -0.05425 0.10412 46 1PX 0.00256 0.10304 -0.07423 -0.02461 -0.16828 47 1PY -0.06143 -0.00417 -0.17353 -0.29589 -0.01273 48 1PZ 0.02242 0.05119 -0.05366 -0.01519 -0.11664 49 19 O 1S 0.18997 0.24334 -0.54104 -0.49453 -0.08589 50 1PX -0.03603 -0.02168 0.07408 0.06268 -0.02804 51 1PY -0.08245 -0.08596 0.15795 0.09336 0.01686 52 1PZ -0.01904 -0.01864 0.04743 0.04114 -0.02114 53 20 O 1S 0.18999 0.24321 0.54110 -0.49452 -0.08592 54 1PX -0.03609 -0.02173 -0.07420 0.06275 -0.02803 55 1PY 0.08246 0.08593 0.15798 -0.09337 -0.01686 56 1PZ -0.01892 -0.01850 -0.04721 0.04101 -0.02116 57 21 O 1S 0.41845 0.40939 0.00004 0.51709 -0.36768 58 1PX -0.11061 -0.06254 0.00004 -0.09213 -0.03113 59 1PY 0.00001 0.00003 -0.12498 0.00001 0.00001 60 1PZ -0.07126 -0.05276 -0.00010 -0.06540 -0.02258 61 22 H 1S 0.06740 -0.06124 -0.01791 -0.01176 -0.06966 62 23 H 1S 0.06739 -0.06125 0.01790 -0.01177 -0.06965 6 7 8 9 10 O O O O O Eigenvalues -- -1.18868 -1.18715 -0.97064 -0.88967 -0.87320 1 1 C 1S -0.00451 0.46355 0.13210 0.36968 0.03854 2 1PX -0.10760 0.00187 -0.11082 0.02965 -0.05295 3 1PY 0.01427 -0.01143 -0.00571 -0.07018 -0.00311 4 1PZ -0.15166 0.00374 0.06539 -0.04162 -0.23448 5 2 C 1S 0.43793 0.19301 0.11884 -0.20280 0.19431 6 1PX -0.00949 0.07451 0.01689 0.17788 0.02476 7 1PY 0.12354 -0.12051 -0.07291 -0.18014 -0.11737 8 1PZ -0.03475 0.04147 0.02721 0.08603 -0.02107 9 3 C 1S 0.43791 -0.19302 -0.11883 -0.20283 -0.19426 10 1PX -0.00940 -0.07441 -0.01683 0.17772 -0.02471 11 1PY -0.12350 -0.12050 -0.07289 0.18013 -0.11748 12 1PZ -0.03496 -0.04166 -0.02734 0.08633 0.02085 13 4 C 1S -0.00454 -0.46355 -0.13212 0.36967 -0.03863 14 1PX -0.10759 -0.00187 0.11082 0.02959 0.05296 15 1PY -0.01411 -0.01142 -0.00551 0.07027 -0.00347 16 1PZ -0.15169 -0.00373 -0.06540 -0.04146 0.23448 17 5 C 1S -0.41244 -0.22379 -0.13424 -0.16762 0.35577 18 1PX -0.02811 0.00858 0.02840 -0.01587 0.01112 19 1PY 0.08063 -0.11077 -0.06481 0.12041 0.16438 20 1PZ -0.02277 0.08424 0.02081 -0.16214 0.01903 21 6 C 1S -0.41242 0.22386 0.13427 -0.16769 -0.35574 22 1PX -0.02805 -0.00849 -0.02835 -0.01577 -0.01124 23 1PY -0.08062 -0.11062 -0.06479 -0.12013 0.16443 24 1PZ -0.02291 -0.08442 -0.02091 -0.16234 -0.01872 25 7 H 1S 0.14915 0.07511 0.05664 -0.11249 0.11477 26 8 H 1S -0.14053 0.08229 0.06781 -0.09345 -0.17592 27 9 H 1S -0.00670 -0.18125 -0.05440 0.18579 -0.01982 28 10 H 1S -0.14054 -0.08227 -0.06779 -0.09341 0.17595 29 11 H 1S -0.00669 0.18125 0.05439 0.18579 0.01977 30 12 H 1S 0.14914 -0.07512 -0.05663 -0.11250 -0.11474 31 13 C 1S -0.02581 0.22168 -0.29448 -0.01271 0.16837 32 1PX -0.03729 -0.04722 -0.11975 -0.19803 -0.04554 33 1PY -0.00136 -0.10488 0.12562 -0.05785 -0.08336 34 1PZ -0.03819 0.05103 -0.02098 0.03046 -0.04702 35 14 H 1S 0.00992 0.08674 -0.12775 0.00275 0.11451 36 15 C 1S -0.02582 -0.22177 0.29449 -0.01275 -0.16837 37 1PX -0.03729 0.04729 0.11966 -0.19805 0.04566 38 1PY 0.00138 -0.10473 0.12568 0.05761 -0.08341 39 1PZ -0.03819 -0.05119 0.02117 0.03057 0.04688 40 16 H 1S 0.00991 -0.08678 0.12776 0.00272 -0.11452 41 17 C 1S -0.01676 0.06307 -0.35476 -0.15674 -0.11832 42 1PX 0.04637 -0.09104 0.08695 0.05089 -0.10743 43 1PY -0.00389 0.03414 -0.10703 -0.03978 -0.08519 44 1PZ 0.00573 -0.03084 0.05672 0.06754 -0.09752 45 18 C 1S -0.01676 -0.06310 0.35477 -0.15667 0.11835 46 1PX 0.04637 0.09105 -0.08687 0.05089 0.10750 47 1PY 0.00391 0.03417 -0.10702 0.03968 -0.08527 48 1PZ 0.00574 0.03091 -0.05688 0.06763 0.09737 49 19 O 1S 0.03516 0.12787 -0.28401 0.07251 -0.10872 50 1PX 0.00986 0.01718 -0.05476 0.02572 0.01678 51 1PY -0.00495 -0.01101 -0.09732 0.03857 -0.09673 52 1PZ -0.00284 0.00096 -0.03730 0.03149 0.02768 53 20 O 1S 0.03516 -0.12787 0.28400 0.07257 0.10870 54 1PX 0.00986 -0.01717 0.05483 0.02575 -0.01670 55 1PY 0.00496 -0.01103 -0.09733 -0.03864 -0.09669 56 1PZ -0.00284 -0.00097 0.03715 0.03142 -0.02783 57 21 O 1S 0.09107 0.00004 -0.00001 0.18478 -0.00002 58 1PX 0.01411 0.00001 -0.00011 0.09794 -0.00012 59 1PY 0.00001 -0.00699 0.25872 0.00004 0.27756 60 1PZ -0.00603 0.00000 0.00020 0.08395 0.00020 61 22 H 1S -0.15873 -0.08621 -0.03977 -0.08596 0.18383 62 23 H 1S -0.15872 0.08623 0.03979 -0.08600 -0.18381 11 12 13 14 15 O O O O O Eigenvalues -- -0.83966 -0.79648 -0.68495 -0.66879 -0.66418 1 1 C 1S -0.05009 0.14643 0.01123 -0.21069 -0.04420 2 1PX 0.17972 -0.03455 -0.05632 -0.13733 0.18560 3 1PY -0.00364 -0.09944 -0.19847 0.07504 -0.03011 4 1PZ 0.08191 0.06167 -0.04244 0.03757 -0.07462 5 2 C 1S -0.26634 0.01116 0.00981 0.23206 0.01999 6 1PX -0.00370 -0.01266 -0.07210 -0.11321 -0.08422 7 1PY 0.16074 -0.06214 -0.13335 -0.13244 0.04639 8 1PZ -0.00252 0.04777 -0.06685 -0.05532 -0.15432 9 3 C 1S 0.26636 0.01114 0.00984 -0.23207 0.01985 10 1PX 0.00354 -0.01271 -0.07222 0.11332 -0.08411 11 1PY 0.16073 0.06203 0.13342 -0.13235 -0.04628 12 1PZ 0.00278 0.04788 -0.06663 0.05517 -0.15437 13 4 C 1S 0.05007 0.14643 0.01121 0.21072 -0.04410 14 1PX -0.17972 -0.03462 -0.05651 0.13713 0.18565 15 1PY -0.00365 0.09931 0.19849 0.07529 0.03043 16 1PZ -0.08191 0.06183 -0.04210 -0.03739 -0.07462 17 5 C 1S -0.13925 -0.07275 0.04172 -0.14454 -0.00260 18 1PX -0.03036 -0.00267 -0.06777 0.01741 0.21509 19 1PY -0.06420 0.09517 0.05946 -0.05488 0.00461 20 1PZ -0.01283 -0.08533 0.15177 -0.11882 0.04846 21 6 C 1S 0.13926 -0.07276 0.04171 0.14455 -0.00253 22 1PX 0.03041 -0.00260 -0.06772 -0.01753 0.21508 23 1PY -0.06419 -0.09503 -0.05975 -0.05513 -0.00456 24 1PZ 0.01274 -0.08548 0.15166 0.11873 0.04851 25 7 H 1S -0.16248 0.01734 0.10486 0.22893 0.07630 26 8 H 1S 0.06119 -0.03990 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0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.26375 52 1PZ 0.00000 1.47224 53 20 O 1S 0.00000 0.00000 1.91088 54 1PX 0.00000 0.00000 0.00000 1.61136 55 1PY 0.00000 0.00000 0.00000 0.00000 1.26362 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.47278 57 21 O 1S 0.00000 1.88080 58 1PX 0.00000 0.00000 1.53306 59 1PY 0.00000 0.00000 0.00000 1.18966 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.64654 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90081 62 23 H 1S 0.00000 0.90081 Gross orbital populations: 1 1 1 C 1S 1.22658 2 1PX 0.89338 3 1PY 1.00289 4 1PZ 0.92979 5 2 C 1S 1.23473 6 1PX 0.97874 7 1PY 0.95130 8 1PZ 0.99823 9 3 C 1S 1.23473 10 1PX 0.97879 11 1PY 0.95129 12 1PZ 0.99820 13 4 C 1S 1.22658 14 1PX 0.89336 15 1PY 1.00298 16 1PZ 0.92971 17 5 C 1S 1.22297 18 1PX 1.04145 19 1PY 0.95248 20 1PZ 0.94703 21 6 C 1S 1.22297 22 1PX 1.04145 23 1PY 0.95257 24 1PZ 0.94693 25 7 H 1S 0.85645 26 8 H 1S 0.89763 27 9 H 1S 0.87849 28 10 H 1S 0.89763 29 11 H 1S 0.87849 30 12 H 1S 0.85645 31 13 C 1S 1.24896 32 1PX 0.93174 33 1PY 0.94803 34 1PZ 1.02427 35 14 H 1S 0.85326 36 15 C 1S 1.24896 37 1PX 0.93178 38 1PY 0.94807 39 1PZ 1.02420 40 16 H 1S 0.85326 41 17 C 1S 1.25142 42 1PX 0.83408 43 1PY 0.83796 44 1PZ 0.77366 45 18 C 1S 1.25142 46 1PX 0.83402 47 1PY 0.83795 48 1PZ 0.77373 49 19 O 1S 1.91088 50 1PX 1.61176 51 1PY 1.26375 52 1PZ 1.47224 53 20 O 1S 1.91088 54 1PX 1.61136 55 1PY 1.26362 56 1PZ 1.47278 57 21 O 1S 1.88080 58 1PX 1.53306 59 1PY 1.18966 60 1PZ 1.64654 61 22 H 1S 0.90081 62 23 H 1S 0.90081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.052647 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.162997 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.052638 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163926 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163926 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856453 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897631 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878491 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897630 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878490 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856454 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.152996 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853263 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.153006 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853262 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.697122 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.697121 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258634 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.258639 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.250056 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900811 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900807 Mulliken charges: 1 1 C -0.052647 2 C -0.162997 3 C -0.163000 4 C -0.052638 5 C -0.163926 6 C -0.163926 7 H 0.143547 8 H 0.102369 9 H 0.121509 10 H 0.102370 11 H 0.121510 12 H 0.143546 13 C -0.152996 14 H 0.146737 15 C -0.153006 16 H 0.146738 17 C 0.302878 18 C 0.302879 19 O -0.258634 20 O -0.258639 21 O -0.250056 22 H 0.099189 23 H 0.099193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068864 2 C -0.019450 3 C -0.019454 4 C 0.068871 5 C 0.037633 6 C 0.037636 13 C -0.006260 15 C -0.006268 17 C 0.302878 18 C 0.302879 19 O -0.258634 20 O -0.258639 21 O -0.250056 APT charges: 1 1 C -0.052647 2 C -0.162997 3 C -0.163000 4 C -0.052638 5 C -0.163926 6 C -0.163926 7 H 0.143547 8 H 0.102369 9 H 0.121509 10 H 0.102370 11 H 0.121510 12 H 0.143546 13 C -0.152996 14 H 0.146737 15 C -0.153006 16 H 0.146738 17 C 0.302878 18 C 0.302879 19 O -0.258634 20 O -0.258639 21 O -0.250056 22 H 0.099189 23 H 0.099193 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.068864 2 C -0.019450 3 C -0.019454 4 C 0.068871 5 C 0.037633 6 C 0.037636 13 C -0.006260 15 C -0.006268 17 C 0.302878 18 C 0.302879 19 O -0.258634 20 O -0.258639 21 O -0.250056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7704 Y= -0.0004 Z= -2.0593 Tot= 5.1959 N-N= 4.750043430436D+02 E-N=-8.519328314463D+02 KE=-4.730844403855D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.574560 -1.412915 2 O -1.467523 -1.313280 3 O -1.450597 -1.221307 4 O -1.371008 -1.141586 5 O -1.208699 -1.103690 6 O -1.188682 -1.113516 7 O -1.187152 -1.112786 8 O -0.970638 -0.880291 9 O -0.889669 -0.829058 10 O -0.873197 -0.826666 11 O -0.839662 -0.768173 12 O -0.796477 -0.741580 13 O -0.684947 -0.648241 14 O -0.668792 -0.641648 15 O -0.664178 -0.614018 16 O -0.660007 -0.624278 17 O -0.631332 -0.600550 18 O -0.591078 -0.530629 19 O -0.585996 -0.556654 20 O -0.565852 -0.530617 21 O -0.549273 -0.504820 22 O -0.547317 -0.506959 23 O -0.536584 -0.503051 24 O -0.520540 -0.511327 25 O -0.509408 -0.511683 26 O -0.499886 -0.483209 27 O -0.481547 -0.491193 28 O -0.458832 -0.422652 29 O -0.447173 -0.438433 30 O -0.443767 -0.437641 31 O -0.431377 -0.404284 32 O -0.429771 -0.419719 33 O -0.412949 -0.423835 34 O -0.384228 -0.383930 35 V 0.000592 -0.273567 36 V 0.022215 -0.262058 37 V 0.031387 -0.249949 38 V 0.057810 -0.247351 39 V 0.079004 -0.233870 40 V 0.083833 -0.247613 41 V 0.097383 -0.228424 42 V 0.101785 -0.217200 43 V 0.105579 -0.239040 44 V 0.114569 -0.233014 45 V 0.123846 -0.262995 46 V 0.124189 -0.244762 47 V 0.130117 -0.266666 48 V 0.131945 -0.295191 49 V 0.135961 -0.255483 50 V 0.136026 -0.285054 51 V 0.143946 -0.259058 52 V 0.150626 -0.230025 53 V 0.157676 -0.231787 54 V 0.159464 -0.269481 55 V 0.161441 -0.260684 56 V 0.166504 -0.249274 57 V 0.167849 -0.260912 58 V 0.180115 -0.194045 59 V 0.188346 -0.108044 60 V 0.193204 -0.174573 61 V 0.220820 -0.081264 62 V 0.224732 -0.089582 Total kinetic energy from orbitals=-4.730844403855D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 56.980 -0.021 94.838 8.132 0.043 43.138 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035657457 0.011625866 -0.025793254 2 6 0.000153235 0.000767259 -0.000386617 3 6 0.000152995 -0.000764905 -0.000387048 4 6 0.035676297 -0.011555269 -0.025819058 5 6 0.001750761 -0.000086948 -0.007652894 6 6 0.001751193 0.000101505 -0.007652877 7 1 -0.001726384 -0.000785048 0.003492218 8 1 -0.001376354 -0.000386280 -0.002806165 9 1 0.001250988 -0.000726421 -0.001050363 10 1 -0.001377253 0.000389796 -0.002805756 11 1 0.001249923 0.000729095 -0.001048960 12 1 -0.001727328 0.000777964 0.003493838 13 6 -0.029713232 -0.007004976 0.034002463 14 1 0.000087554 0.001867780 0.001160147 15 6 -0.029726014 0.006927433 0.034019546 16 1 0.000088946 -0.001869439 0.001157313 17 6 -0.007465111 -0.000160747 0.006896653 18 6 -0.007468290 0.000142971 0.006897768 19 8 0.002412877 -0.002059701 -0.003319519 20 8 0.002416131 0.002064341 -0.003315685 21 8 -0.000695926 0.000008125 -0.011386442 22 1 -0.000686312 0.000136010 0.001152758 23 1 -0.000686156 -0.000138410 0.001151934 ------------------------------------------------------------------- Cartesian Forces: Max 0.035676297 RMS 0.011355179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009798 at pt 19 Maximum DWI gradient std dev = 0.001993591 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26530 NET REACTION COORDINATE UP TO THIS POINT = 3.44892 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211419 -1.291606 -0.001879 2 6 0 -2.386873 -0.672775 -0.682999 3 6 0 -2.387440 0.671858 -0.681888 4 6 0 -1.212513 1.290566 0.000252 5 6 0 -1.033271 0.759537 1.425510 6 6 0 -1.032692 -0.762782 1.424267 7 1 0 -3.105514 -1.303094 -1.215985 8 1 0 -1.832221 -1.158540 2.099432 9 1 0 -1.233355 2.405719 -0.007554 10 1 0 -1.833032 1.153583 2.101401 11 1 0 -1.231314 -2.406764 -0.011520 12 1 0 -3.106610 1.302446 -1.213840 13 6 0 0.046504 -0.771799 -0.909605 14 1 0 -0.027115 -1.232233 -1.920871 15 6 0 0.045856 0.773308 -0.908382 16 1 0 -0.028227 1.235290 -1.918907 17 6 0 1.338194 -1.139700 -0.211604 18 6 0 1.337282 1.141202 -0.209883 19 8 0 1.826967 2.213639 0.107424 20 8 0 1.828680 -2.212232 0.104142 21 8 0 2.005921 0.000662 0.258059 22 1 0 -0.052709 1.140558 1.820198 23 1 0 -0.051881 -1.143707 1.818424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492839 0.000000 3 C 2.387599 1.344634 0.000000 4 C 2.582173 2.387606 1.492838 0.000000 5 C 2.505267 2.886099 2.506509 1.531496 0.000000 6 C 1.531499 2.506487 2.886073 2.505273 1.522320 7 H 2.249840 1.094450 2.168254 3.433621 3.940322 8 H 2.195132 2.878459 3.375554 3.284618 2.184379 9 H 3.697395 3.356182 2.189272 1.115375 2.191717 10 H 3.284682 3.375679 2.878562 2.195138 1.118802 11 H 1.115377 2.189273 3.356178 3.697397 3.482778 12 H 3.433614 2.168251 1.094450 2.249836 3.399949 13 C 1.636013 2.445911 2.839029 2.581921 2.993939 14 H 2.255800 2.722826 3.275939 3.385321 4.022160 15 C 2.581930 2.839036 2.445919 1.636052 2.571334 16 H 3.385283 3.275880 2.722784 2.255828 3.524426 17 C 2.562731 3.783697 4.169323 3.529474 3.451245 18 C 3.529546 4.169375 3.783731 2.562796 2.905116 19 O 4.640095 5.168424 4.556459 3.178362 3.468821 20 O 3.178207 4.556359 5.168315 4.639961 4.332227 21 O 3.476895 4.542659 4.542644 3.476871 3.342981 22 H 3.252383 3.873306 3.454140 2.163297 1.123591 23 H 2.163309 3.454140 3.873328 3.252461 2.177119 6 7 8 9 10 6 C 0.000000 7 H 3.399920 0.000000 8 H 1.118802 3.554456 0.000000 9 H 3.482783 4.326729 4.183536 0.000000 10 H 2.184379 4.319667 2.312125 2.524905 0.000000 11 H 2.191714 2.486252 2.524929 4.812485 4.183607 12 H 3.940293 2.605541 4.319525 2.486246 3.554572 13 C 2.571323 3.211131 3.568400 3.542366 4.038058 14 H 3.524418 3.158865 4.407570 4.283748 5.013195 15 C 2.994009 3.786449 4.038088 2.261115 3.568420 16 H 4.022195 4.050578 5.013168 2.544702 4.407592 17 C 2.905037 4.558730 3.923362 4.384576 4.545967 18 C 3.451431 5.169648 4.546152 2.871954 3.923401 19 O 4.332529 6.200660 5.359976 3.068499 4.300610 20 O 3.468585 5.188019 4.300424 5.542022 5.359653 21 O 3.343061 5.477166 4.411999 4.043236 4.411881 22 H 2.177116 4.950703 2.920700 2.516989 1.802441 23 H 1.123590 4.307867 1.802442 4.162752 2.920637 11 12 13 14 15 11 H 0.000000 12 H 4.326725 0.000000 13 C 2.261081 3.786447 0.000000 14 H 2.544650 4.050652 1.113588 0.000000 15 C 3.542370 3.211126 1.545108 2.247811 0.000000 16 H 4.283702 3.158808 2.247817 2.467524 1.113586 17 C 2.871909 5.169607 1.513612 2.189572 2.411481 18 C 4.384643 4.558739 2.411491 3.228351 1.513614 19 O 5.542144 5.188081 3.621773 4.407452 2.505748 20 O 3.068353 6.200575 2.505730 2.916343 3.621756 21 O 4.043274 5.477143 2.408205 3.225058 2.408199 22 H 4.162667 4.307889 3.334484 4.430169 2.754948 23 H 2.516956 4.950723 2.755020 3.740425 3.334662 16 17 18 19 20 16 H 0.000000 17 C 3.228400 0.000000 18 C 2.189573 2.280903 0.000000 19 O 2.916321 3.403757 1.220900 0.000000 20 O 4.407520 1.220900 3.403762 4.425872 0.000000 21 O 3.225096 1.402451 1.402454 2.225305 2.225310 22 H 3.740385 3.355951 2.460347 2.760123 4.210187 23 H 4.430330 2.460353 3.356279 4.210625 2.759894 21 22 23 21 O 0.000000 22 H 2.824464 0.000000 23 H 2.824689 2.284266 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2687934 0.9199763 0.6905025 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5153835954 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000263 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. 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) = -0.145921092950 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9969 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 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= 69 RMS=1.28D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.61D-05 Max=5.70D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.74D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.63D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=8.75D-08 Max=8.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.40D-08 Max=7.92D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=1.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.57893 -1.47003 -1.45149 -1.37162 -1.20869 Alpha occ. eigenvalues -- -1.19173 -1.18789 -0.97046 -0.89173 -0.87341 Alpha occ. eigenvalues -- -0.83985 -0.79609 -0.68639 -0.67123 -0.66484 Alpha occ. eigenvalues -- -0.66043 -0.63114 -0.59166 -0.58647 -0.56670 Alpha occ. eigenvalues -- -0.54902 -0.54804 -0.53584 -0.51988 -0.50886 Alpha occ. eigenvalues -- -0.50181 -0.48311 -0.45932 -0.44734 -0.44328 Alpha occ. eigenvalues -- -0.43087 -0.43037 -0.41490 -0.38521 Alpha virt. eigenvalues -- 0.00183 0.02197 0.03215 0.05729 0.08291 Alpha virt. eigenvalues -- 0.08345 0.09513 0.10140 0.10941 0.11394 Alpha virt. eigenvalues -- 0.12397 0.12448 0.12960 0.13257 0.13451 Alpha virt. eigenvalues -- 0.13625 0.14388 0.15056 0.15792 0.15986 Alpha virt. eigenvalues -- 0.16160 0.16689 0.16766 0.18005 0.18789 Alpha virt. eigenvalues -- 0.19338 0.22033 0.22427 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.57893 -1.47003 -1.45149 -1.37162 -1.20869 1 1 C 1S 0.23701 -0.27545 0.04885 -0.03612 -0.04072 2 1PX 0.02236 0.03122 0.01814 0.00854 0.11018 3 1PY 0.06255 -0.07351 -0.00281 -0.00184 -0.01571 4 1PZ -0.00641 -0.00266 -0.00282 -0.00507 -0.08865 5 2 C 1S 0.17997 -0.28446 0.01120 -0.04162 -0.18499 6 1PX 0.05655 -0.06412 0.00650 -0.00529 0.01861 7 1PY 0.03308 -0.05632 -0.00731 -0.00765 -0.04979 8 1PZ 0.02584 -0.03729 0.00236 -0.00583 -0.03191 9 3 C 1S 0.17997 -0.28445 -0.01128 -0.04162 -0.18502 10 1PX 0.05657 -0.06417 -0.00651 -0.00529 0.01856 11 1PY -0.03308 0.05633 -0.00730 0.00765 0.04984 12 1PZ 0.02579 -0.03719 -0.00238 -0.00582 -0.03184 13 4 C 1S 0.23700 -0.27544 -0.04892 -0.03611 -0.04081 14 1PX 0.02241 0.03116 -0.01812 0.00854 0.11016 15 1PY -0.06252 0.07354 -0.00282 0.00186 0.01595 16 1PZ -0.00651 -0.00254 0.00281 -0.00506 -0.08863 17 5 C 1S 0.18473 -0.22905 -0.02191 -0.03554 -0.23504 18 1PX 0.00563 0.01838 -0.00521 0.00428 0.03129 19 1PY -0.02697 0.03619 -0.01122 0.00303 0.04757 20 1PZ -0.05743 0.06231 0.00903 0.00597 -0.00726 21 6 C 1S 0.18473 -0.22905 0.02186 -0.03555 -0.23500 22 1PX 0.00562 0.01841 0.00523 0.00428 0.03132 23 1PY 0.02707 -0.03627 -0.01121 -0.00303 -0.04755 24 1PZ -0.05738 0.06226 -0.00903 0.00597 -0.00735 25 7 H 1S 0.04261 -0.07206 0.00391 -0.01167 -0.05795 26 8 H 1S 0.05057 -0.07100 0.00611 -0.01271 -0.09393 27 9 H 1S 0.06521 -0.07267 -0.02148 -0.01470 -0.00901 28 10 H 1S 0.05057 -0.07099 -0.00612 -0.01271 -0.09394 29 11 H 1S 0.06521 -0.07268 0.02146 -0.01471 -0.00898 30 12 H 1S 0.04261 -0.07206 -0.00393 -0.01167 -0.05796 31 13 C 1S 0.30213 -0.10082 0.08066 0.04022 0.44831 32 1PX 0.02001 0.09993 0.03291 0.02300 0.06278 33 1PY 0.04741 -0.01832 -0.04536 0.04340 0.08709 34 1PZ 0.06051 -0.01361 0.02413 0.00229 -0.01251 35 14 H 1S 0.08445 -0.03276 0.02903 0.00398 0.15551 36 15 C 1S 0.30212 -0.10079 -0.08070 0.04022 0.44827 37 1PX 0.02005 0.09992 -0.03285 0.02303 0.06286 38 1PY -0.04749 0.01844 -0.04534 -0.04338 -0.08703 39 1PZ 0.06043 -0.01357 -0.02420 0.00223 -0.01266 40 16 H 1S 0.08445 -0.03275 -0.02904 0.00398 0.15550 41 17 C 1S 0.33041 0.22716 0.33689 -0.05452 0.10361 42 1PX -0.00059 0.10543 0.07468 -0.02447 -0.16822 43 1PY 0.06103 0.00600 -0.17327 0.29592 0.01293 44 1PZ 0.02086 0.05182 0.05263 -0.01413 -0.11408 45 18 C 1S 0.33039 0.22724 -0.33685 -0.05453 0.10360 46 1PX -0.00053 0.10545 -0.07453 -0.02425 -0.16820 47 1PY -0.06107 -0.00596 -0.17324 -0.29592 -0.01289 48 1PZ 0.02076 0.05182 -0.05287 -0.01457 -0.11409 49 19 O 1S 0.18338 0.24893 -0.54038 -0.49414 -0.08648 50 1PX -0.03572 -0.02272 0.07473 0.06327 -0.02806 51 1PY -0.07999 -0.08839 0.15780 0.09318 0.01683 52 1PZ -0.01828 -0.01885 0.04680 0.04066 -0.02067 53 20 O 1S 0.18339 0.24881 0.54044 -0.49413 -0.08651 54 1PX -0.03579 -0.02277 -0.07485 0.06334 -0.02805 55 1PY 0.08000 0.08837 0.15783 -0.09319 -0.01682 56 1PZ -0.01816 -0.01871 -0.04657 0.04053 -0.02070 57 21 O 1S 0.40637 0.42372 0.00004 0.51861 -0.36275 58 1PX -0.10926 -0.06596 0.00004 -0.09274 -0.03155 59 1PY 0.00001 0.00003 -0.12524 0.00001 0.00000 60 1PZ -0.06869 -0.05410 -0.00010 -0.06459 -0.02228 61 22 H 1S 0.06807 -0.05851 -0.01803 -0.01153 -0.06836 62 23 H 1S 0.06807 -0.05852 0.01802 -0.01153 -0.06835 6 7 8 9 10 O O O O O Eigenvalues -- -1.19173 -1.18789 -0.97046 -0.89173 -0.87341 1 1 C 1S 0.46183 -0.00535 0.13550 0.36503 0.03534 2 1PX 0.00643 -0.10509 -0.11499 0.03161 -0.03921 3 1PY -0.01163 0.01394 -0.00643 -0.06682 -0.00281 4 1PZ 0.00077 -0.15304 0.06730 -0.04370 -0.23121 5 2 C 1S 0.18896 0.43441 0.12336 -0.20321 0.17600 6 1PX 0.07442 -0.00924 0.01797 0.17724 0.02404 7 1PY -0.11789 0.12311 -0.07563 -0.17653 -0.10627 8 1PZ 0.03985 -0.03558 0.02756 0.08183 -0.02186 9 3 C 1S -0.18893 0.43442 -0.12335 -0.20323 -0.17595 10 1PX -0.07432 -0.00914 -0.01791 0.17708 -0.02399 11 1PY -0.11790 -0.12306 -0.07561 0.17653 -0.10637 12 1PZ -0.04004 -0.03579 -0.02768 0.08212 0.02166 13 4 C 1S -0.46183 -0.00534 -0.13552 0.36502 -0.03542 14 1PX -0.00644 -0.10508 0.11498 0.03155 0.03922 15 1PY -0.01164 -0.01378 -0.00622 0.06692 -0.00317 16 1PZ -0.00078 -0.15306 -0.06730 -0.04355 0.23121 17 5 C 1S -0.21925 -0.41715 -0.13912 -0.16551 0.35162 18 1PX 0.00713 -0.02783 0.02869 -0.01397 0.00937 19 1PY -0.10838 0.08189 -0.06707 0.11677 0.16241 20 1PZ 0.08371 -0.02317 0.02165 -0.15870 0.01851 21 6 C 1S 0.21928 -0.41715 0.13914 -0.16556 -0.35159 22 1PX -0.00704 -0.02777 -0.02864 -0.01388 -0.00949 23 1PY -0.10824 -0.08187 -0.06705 -0.11650 0.16246 24 1PZ -0.08389 -0.02330 -0.02175 -0.15890 -0.01822 25 7 H 1S 0.07346 0.14770 0.05917 -0.11213 0.10408 26 8 H 1S 0.08039 -0.14206 0.07034 -0.09191 -0.17450 27 9 H 1S -0.18004 -0.00684 -0.05681 0.18116 -0.01762 28 10 H 1S -0.08038 -0.14206 -0.07033 -0.09188 0.17452 29 11 H 1S 0.18004 -0.00684 0.05680 0.18116 0.01758 30 12 H 1S -0.07345 0.14770 -0.05917 -0.11215 -0.10405 31 13 C 1S 0.23110 -0.01460 -0.28957 -0.01463 0.17715 32 1PX -0.04997 -0.03683 -0.12102 -0.20689 -0.04730 33 1PY -0.10868 0.00115 0.12232 -0.06044 -0.08715 34 1PZ 0.05294 -0.04040 -0.01935 0.03244 -0.04849 35 14 H 1S 0.08892 0.01441 -0.12528 0.00011 0.11842 36 15 C 1S -0.23119 -0.01459 0.28958 -0.01466 -0.17716 37 1PX 0.05005 -0.03683 0.12093 -0.20692 0.04742 38 1PY -0.10853 -0.00112 0.12238 0.06020 -0.08719 39 1PZ -0.05311 -0.04040 0.01953 0.03256 0.04834 40 16 H 1S -0.08895 0.01442 0.12529 0.00009 -0.11843 41 17 C 1S 0.06351 -0.01458 -0.35304 -0.16421 -0.12699 42 1PX -0.09421 0.04311 0.08495 0.05538 -0.11639 43 1PY 0.03522 -0.00355 -0.10709 -0.04130 -0.09138 44 1PZ -0.03155 0.00256 0.05483 0.07029 -0.10165 45 18 C 1S -0.06354 -0.01458 0.35305 -0.16415 0.12702 46 1PX 0.09421 0.04310 -0.08488 0.05538 0.11646 47 1PY 0.03524 0.00357 -0.10708 0.04121 -0.09145 48 1PZ 0.03162 0.00257 -0.05498 0.07038 0.10150 49 19 O 1S 0.13213 0.03346 -0.28242 0.07618 -0.11601 50 1PX 0.01724 0.00932 -0.05434 0.02775 0.01865 51 1PY -0.01202 -0.00461 -0.09751 0.03984 -0.10355 52 1PZ 0.00083 -0.00344 -0.03650 0.03270 0.02842 53 20 O 1S -0.13212 0.03348 0.28241 0.07623 0.11600 54 1PX -0.01723 0.00931 0.05441 0.02777 -0.01858 55 1PY -0.01203 0.00462 -0.09752 -0.03990 -0.10351 56 1PZ -0.00084 -0.00343 0.03636 0.03263 -0.02858 57 21 O 1S 0.00004 0.08315 0.00000 0.19315 -0.00002 58 1PX 0.00001 0.01350 -0.00011 0.10297 -0.00013 59 1PY -0.00618 0.00001 0.26012 0.00003 0.29744 60 1PZ 0.00000 -0.00672 0.00020 0.08654 0.00022 61 22 H 1S -0.08453 -0.16033 -0.04192 -0.08508 0.18132 62 23 H 1S 0.08454 -0.16033 0.04193 -0.08511 -0.18130 11 12 13 14 15 O O O O O Eigenvalues -- -0.83985 -0.79609 -0.68639 -0.67123 -0.66484 1 1 C 1S -0.05255 0.15218 0.01312 -0.20757 -0.04887 2 1PX 0.18548 -0.03458 -0.06262 -0.13916 0.18590 3 1PY -0.00280 -0.10516 -0.20182 0.06757 -0.01791 4 1PZ 0.09074 0.06441 -0.04346 0.04028 -0.07841 5 2 C 1S -0.27963 0.01075 0.00904 0.23089 0.01949 6 1PX -0.00473 -0.01191 -0.06839 -0.11262 -0.08020 7 1PY 0.16879 -0.06497 -0.13612 -0.13272 0.05423 8 1PZ -0.00140 0.04807 -0.06131 -0.05220 -0.14867 9 3 C 1S 0.27964 0.01073 0.00907 -0.23089 0.01941 10 1PX 0.00458 -0.01197 -0.06852 0.11272 -0.08012 11 1PY 0.16878 0.06486 0.13618 -0.13264 -0.05410 12 1PZ 0.00168 0.04818 -0.06109 0.05201 -0.14875 13 4 C 1S 0.05254 0.15218 0.01310 0.20759 -0.04881 14 1PX -0.18548 -0.03466 -0.06282 0.13902 0.18594 15 1PY -0.00280 0.10503 0.20182 0.06782 0.01821 16 1PZ -0.09074 0.06458 -0.04311 -0.04014 -0.07842 17 5 C 1S -0.15385 -0.07507 0.04300 -0.14029 -0.00051 18 1PX -0.03166 -0.00211 -0.07389 0.01894 0.20769 19 1PY -0.07082 0.09866 0.06013 -0.05400 -0.00439 20 1PZ -0.01452 -0.08857 0.15177 -0.11459 0.05229 21 6 C 1S 0.15385 -0.07508 0.04298 0.14029 -0.00048 22 1PX 0.03172 -0.00204 -0.07383 -0.01901 0.20767 23 1PY -0.07081 -0.09851 -0.06042 -0.05424 0.00445 24 1PZ 0.01441 -0.08874 0.15165 0.11452 0.05233 25 7 H 1S -0.17112 0.01848 0.10215 0.22712 0.06821 26 8 H 1S 0.06826 -0.04090 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0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.25186 42 1PX 0.00000 0.83598 43 1PY 0.00000 0.00000 0.83790 44 1PZ 0.00000 0.00000 0.00000 0.77195 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.25186 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.83592 47 1PY 0.00000 0.83789 48 1PZ 0.00000 0.00000 0.77202 49 19 O 1S 0.00000 0.00000 0.00000 1.91086 50 1PX 0.00000 0.00000 0.00000 0.00000 1.61371 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.26442 52 1PZ 0.00000 1.46881 53 20 O 1S 0.00000 0.00000 1.91086 54 1PX 0.00000 0.00000 0.00000 1.61330 55 1PY 0.00000 0.00000 0.00000 0.00000 1.26430 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.46934 57 21 O 1S 0.00000 1.88043 58 1PX 0.00000 0.00000 1.52966 59 1PY 0.00000 0.00000 0.00000 1.18939 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.64966 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90136 62 23 H 1S 0.00000 0.90136 Gross orbital populations: 1 1 1 C 1S 1.22249 2 1PX 0.89697 3 1PY 1.00499 4 1PZ 0.93267 5 2 C 1S 1.23559 6 1PX 0.97872 7 1PY 0.95122 8 1PZ 0.99773 9 3 C 1S 1.23559 10 1PX 0.97877 11 1PY 0.95121 12 1PZ 0.99770 13 4 C 1S 1.22250 14 1PX 0.89695 15 1PY 1.00508 16 1PZ 0.93259 17 5 C 1S 1.22369 18 1PX 1.04118 19 1PY 0.95259 20 1PZ 0.94647 21 6 C 1S 1.22370 22 1PX 1.04119 23 1PY 0.95267 24 1PZ 0.94638 25 7 H 1S 0.85601 26 8 H 1S 0.89783 27 9 H 1S 0.87886 28 10 H 1S 0.89783 29 11 H 1S 0.87885 30 12 H 1S 0.85602 31 13 C 1S 1.24476 32 1PX 0.92986 33 1PY 0.94845 34 1PZ 1.02441 35 14 H 1S 0.85407 36 15 C 1S 1.24477 37 1PX 0.92989 38 1PY 0.94848 39 1PZ 1.02434 40 16 H 1S 0.85406 41 17 C 1S 1.25186 42 1PX 0.83598 43 1PY 0.83790 44 1PZ 0.77195 45 18 C 1S 1.25186 46 1PX 0.83592 47 1PY 0.83789 48 1PZ 0.77202 49 19 O 1S 1.91086 50 1PX 1.61371 51 1PY 1.26442 52 1PZ 1.46881 53 20 O 1S 1.91086 54 1PX 1.61330 55 1PY 1.26430 56 1PZ 1.46934 57 21 O 1S 1.88043 58 1PX 1.52966 59 1PY 1.18939 60 1PZ 1.64966 61 22 H 1S 0.90136 62 23 H 1S 0.90136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057126 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163256 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.057119 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163936 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163936 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856015 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897835 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878855 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897834 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878854 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856015 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.147482 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854065 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.147489 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854065 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.697700 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.697699 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.257802 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.257807 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249141 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901361 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.901357 Mulliken charges: 1 1 C -0.057126 2 C -0.163253 3 C -0.163256 4 C -0.057119 5 C -0.163936 6 C -0.163936 7 H 0.143985 8 H 0.102165 9 H 0.121145 10 H 0.102166 11 H 0.121146 12 H 0.143985 13 C -0.147482 14 H 0.145935 15 C -0.147489 16 H 0.145935 17 C 0.302300 18 C 0.302301 19 O -0.257802 20 O -0.257807 21 O -0.249141 22 H 0.098639 23 H 0.098643 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064020 2 C -0.019267 3 C -0.019271 4 C 0.064026 5 C 0.036869 6 C 0.036872 13 C -0.001548 15 C -0.001553 17 C 0.302300 18 C 0.302301 19 O -0.257802 20 O -0.257807 21 O -0.249141 APT charges: 1 1 C -0.057126 2 C -0.163253 3 C -0.163256 4 C -0.057119 5 C -0.163936 6 C -0.163936 7 H 0.143985 8 H 0.102165 9 H 0.121145 10 H 0.102166 11 H 0.121146 12 H 0.143985 13 C -0.147482 14 H 0.145935 15 C -0.147489 16 H 0.145935 17 C 0.302300 18 C 0.302301 19 O -0.257802 20 O -0.257807 21 O -0.249141 22 H 0.098639 23 H 0.098643 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064020 2 C -0.019267 3 C -0.019271 4 C 0.064026 5 C 0.036869 6 C 0.036872 13 C -0.001548 15 C -0.001553 17 C 0.302300 18 C 0.302301 19 O -0.257802 20 O -0.257807 21 O -0.249141 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7339 Y= -0.0004 Z= -2.0624 Tot= 5.1637 N-N= 4.755153835954D+02 E-N=-8.528894900021D+02 KE=-4.733577555655D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.578933 -1.420174 2 O -1.470032 -1.311530 3 O -1.451486 -1.221890 4 O -1.371624 -1.141555 5 O -1.208694 -1.103529 6 O -1.191732 -1.116240 7 O -1.187888 -1.113786 8 O -0.970463 -0.880158 9 O -0.891733 -0.829682 10 O -0.873406 -0.824895 11 O -0.839851 -0.770643 12 O -0.796093 -0.741278 13 O -0.686392 -0.650092 14 O -0.671234 -0.641252 15 O -0.664842 -0.612567 16 O -0.660427 -0.624718 17 O -0.631141 -0.600335 18 O -0.591661 -0.532102 19 O -0.586474 -0.555111 20 O -0.566698 -0.531205 21 O -0.549025 -0.506707 22 O -0.548042 -0.507427 23 O -0.535843 -0.500710 24 O -0.519881 -0.511722 25 O -0.508864 -0.511759 26 O -0.501810 -0.483671 27 O -0.483111 -0.490084 28 O -0.459320 -0.422594 29 O -0.447338 -0.436533 30 O -0.443282 -0.435259 31 O -0.430874 -0.405935 32 O -0.430367 -0.426604 33 O -0.414902 -0.421611 34 O -0.385208 -0.384527 35 V 0.001833 -0.271733 36 V 0.021970 -0.263065 37 V 0.032151 -0.247929 38 V 0.057288 -0.247126 39 V 0.082912 -0.244123 40 V 0.083453 -0.228898 41 V 0.095127 -0.233505 42 V 0.101400 -0.223227 43 V 0.109414 -0.238666 44 V 0.113942 -0.231678 45 V 0.123973 -0.259462 46 V 0.124478 -0.245770 47 V 0.129598 -0.267764 48 V 0.132571 -0.293547 49 V 0.134512 -0.254247 50 V 0.136246 -0.285148 51 V 0.143875 -0.259480 52 V 0.150559 -0.230161 53 V 0.157919 -0.230222 54 V 0.159863 -0.268136 55 V 0.161596 -0.260164 56 V 0.166890 -0.250814 57 V 0.167661 -0.263623 58 V 0.180048 -0.195328 59 V 0.187893 -0.107376 60 V 0.193379 -0.174675 61 V 0.220325 -0.081306 62 V 0.224268 -0.089650 Total kinetic energy from orbitals=-4.733577555655D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.813 -0.022 94.649 8.723 0.043 42.567 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028624664 0.008910381 -0.021283194 2 6 0.000368002 0.000505534 0.000172917 3 6 0.000368134 -0.000504007 0.000172811 4 6 0.028642054 -0.008853793 -0.021304762 5 6 0.001487724 -0.000055418 -0.007688200 6 6 0.001487964 0.000069867 -0.007687929 7 1 -0.001548209 -0.000700171 0.003364571 8 1 -0.001325087 -0.000298339 -0.002699106 9 1 0.001175074 -0.000568022 -0.001016534 10 1 -0.001325925 0.000301775 -0.002698981 11 1 0.001174106 0.000570527 -0.001015376 12 1 -0.001548972 0.000693488 0.003366059 13 6 -0.023160675 -0.004910966 0.028917486 14 1 0.000046269 0.001695837 0.001084289 15 6 -0.023172051 0.004847588 0.028931544 16 1 0.000047491 -0.001697326 0.001081820 17 6 -0.007216725 -0.000205783 0.007168525 18 6 -0.007220098 0.000187908 0.007170024 19 8 0.002427168 -0.001910099 -0.003411729 20 8 0.002430599 0.001914983 -0.003408045 21 8 -0.000341090 0.000008271 -0.011315560 22 1 -0.000710318 0.000173151 0.001050136 23 1 -0.000710098 -0.000175385 0.001049235 ------------------------------------------------------------------- Cartesian Forces: Max 0.028931544 RMS 0.009374077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010732 at pt 19 Maximum DWI gradient std dev = 0.002864113 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 3.71417 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197673 -1.287511 -0.012310 2 6 0 -2.386629 -0.672529 -0.682696 3 6 0 -2.387195 0.671612 -0.681584 4 6 0 -1.198758 1.286498 -0.010190 5 6 0 -1.032580 0.759517 1.421268 6 6 0 -1.032001 -0.762754 1.420025 7 1 0 -3.115614 -1.307668 -1.194701 8 1 0 -1.840937 -1.160177 2.082455 9 1 0 -1.226043 2.402724 -0.014059 10 1 0 -1.841754 1.155241 2.084424 11 1 0 -1.224008 -2.403753 -0.018019 12 1 0 -3.116715 1.306977 -1.192547 13 6 0 0.035628 -0.773928 -0.895165 14 1 0 -0.026732 -1.221950 -1.914552 15 6 0 0.034974 0.775406 -0.893935 16 1 0 -0.027837 1.224999 -1.912602 17 6 0 1.334343 -1.139837 -0.207566 18 6 0 1.333429 1.141329 -0.205845 19 8 0 1.827995 2.212904 0.105998 20 8 0 1.829711 -2.211494 0.102718 21 8 0 2.005914 0.000666 0.253402 22 1 0 -0.057338 1.141865 1.826748 23 1 0 -0.056508 -1.145028 1.824968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497076 0.000000 3 C 2.387688 1.344141 0.000000 4 C 2.574010 2.387695 1.497077 0.000000 5 C 2.504541 2.882858 2.502938 1.534404 0.000000 6 C 1.534406 2.502917 2.882832 2.504547 1.522272 7 H 2.253209 1.094061 2.170582 3.436146 3.931358 8 H 2.195004 2.860357 3.360619 3.282952 2.185368 9 H 3.690344 3.354283 2.188747 1.116566 2.190370 10 H 3.283013 3.360742 2.860456 2.195012 1.118542 11 H 1.116567 2.188749 3.354280 3.690346 3.480584 12 H 3.436139 2.170580 1.094061 2.253208 3.387530 13 C 1.601322 2.433671 2.829360 2.559736 2.976304 14 H 2.234709 2.718170 3.267655 3.360440 4.008197 15 C 2.559748 2.829364 2.433675 1.601348 2.549528 16 H 3.360407 3.267595 2.718127 2.234728 3.512958 17 C 2.543823 3.780180 4.166040 3.513213 3.444267 18 C 3.513289 4.166089 3.780213 2.543880 2.896770 19 O 4.628344 5.168251 4.556720 3.167485 3.467732 20 O 3.167338 4.556623 5.168145 4.628210 4.331073 21 O 3.463087 4.541355 4.541341 3.463058 3.342486 22 H 3.253363 3.874911 3.455591 2.167510 1.123255 23 H 2.167521 3.455589 3.874931 3.253438 2.177839 6 7 8 9 10 6 C 0.000000 7 H 3.387501 0.000000 8 H 1.118542 3.519419 0.000000 9 H 3.480589 4.327978 4.179441 0.000000 10 H 2.185368 4.294334 2.315419 2.517726 0.000000 11 H 2.190368 2.482772 2.517752 4.806478 4.179511 12 H 3.931329 2.614646 4.294193 2.482767 3.519529 13 C 2.549522 3.210129 3.540750 3.529770 4.015496 14 H 3.512952 3.172810 4.389900 4.264796 4.993712 15 C 2.976372 3.788913 4.015523 2.238863 3.540764 16 H 4.008231 4.057603 4.993684 2.535192 4.389918 17 C 2.896693 4.561219 3.914974 4.375244 4.539625 18 C 3.444451 5.173916 4.539807 2.859859 3.915011 19 O 4.331373 6.206893 5.361448 3.062286 4.301149 20 O 3.467498 5.191959 4.300964 5.535546 5.361131 21 O 3.342566 5.480765 4.414890 4.035711 4.414774 22 H 2.177836 4.947971 2.923356 2.518771 1.802974 23 H 1.123254 4.301509 1.802974 4.163697 2.923296 11 12 13 14 15 11 H 0.000000 12 H 4.327976 0.000000 13 C 2.238838 3.788914 0.000000 14 H 2.535146 4.057679 1.115241 0.000000 15 C 3.529776 3.210121 1.549335 2.243858 0.000000 16 H 4.264752 3.172753 2.243862 2.446950 1.115240 17 C 2.859820 5.173877 1.514378 2.184736 2.414046 18 C 4.375313 4.561228 2.414054 3.217889 1.514382 19 O 5.535668 5.192021 3.624372 4.395550 2.506230 20 O 3.062146 6.206809 2.506212 2.914611 3.624358 21 O 4.035752 5.480743 2.408574 3.213482 2.408570 22 H 4.163615 4.301533 3.329823 4.425595 2.746804 23 H 2.518738 4.947988 2.746876 3.740430 3.329996 16 17 18 19 20 16 H 0.000000 17 C 3.217939 0.000000 18 C 2.184735 2.281167 0.000000 19 O 2.914587 3.403364 1.220703 0.000000 20 O 4.395621 1.220702 3.403370 4.424400 0.000000 21 O 3.213520 1.401516 1.401519 2.224271 2.224276 22 H 3.740391 3.358776 2.462858 2.768138 4.216427 23 H 4.425752 2.462862 3.359100 4.216861 2.767908 21 22 23 21 O 0.000000 22 H 2.834566 0.000000 23 H 2.834787 2.286894 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2739410 0.9235178 0.6915813 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.0518224740 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000315 0.000000 0.000208 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. 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) = -0.151425955808 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9968 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 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= 69 RMS=1.28D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.81D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.58D-05 Max=5.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.30D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.56D-08 Max=8.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.37D-08 Max=8.09D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.58394 -1.47271 -1.45239 -1.37225 -1.20903 Alpha occ. eigenvalues -- -1.19699 -1.18707 -0.97043 -0.89389 -0.87384 Alpha occ. eigenvalues -- -0.84001 -0.79580 -0.68796 -0.67369 -0.66549 Alpha occ. eigenvalues -- -0.66092 -0.63089 -0.59237 -0.58686 -0.56750 Alpha occ. eigenvalues -- -0.54917 -0.54880 -0.53500 -0.51926 -0.50882 Alpha occ. eigenvalues -- -0.50349 -0.48456 -0.45972 -0.44751 -0.44287 Alpha occ. eigenvalues -- -0.43091 -0.43027 -0.41617 -0.38606 Alpha virt. eigenvalues -- 0.00289 0.02177 0.03275 0.05678 0.08194 Alpha virt. eigenvalues -- 0.08713 0.09293 0.10155 0.11324 0.11335 Alpha virt. eigenvalues -- 0.12406 0.12473 0.12914 0.13312 0.13336 Alpha virt. eigenvalues -- 0.13645 0.14391 0.15047 0.15808 0.16019 Alpha virt. eigenvalues -- 0.16166 0.16718 0.16747 0.17991 0.18761 Alpha virt. eigenvalues -- 0.19350 0.21996 0.22393 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.58394 -1.47271 -1.45239 -1.37225 -1.20903 1 1 C 1S 0.24585 -0.26887 0.05138 -0.03572 -0.03948 2 1PX 0.02423 0.03019 0.01912 0.00833 0.11742 3 1PY 0.06498 -0.07179 -0.00295 -0.00139 -0.01582 4 1PZ -0.00739 -0.00167 -0.00308 -0.00488 -0.08752 5 2 C 1S 0.18407 -0.27588 0.01165 -0.04096 -0.20358 6 1PX 0.05867 -0.06308 0.00680 -0.00528 0.01891 7 1PY 0.03394 -0.05481 -0.00759 -0.00751 -0.05508 8 1PZ 0.02619 -0.03576 0.00242 -0.00566 -0.03165 9 3 C 1S 0.18406 -0.27587 -0.01171 -0.04096 -0.20360 10 1PX 0.05870 -0.06312 -0.00680 -0.00529 0.01885 11 1PY -0.03394 0.05482 -0.00758 0.00752 0.05514 12 1PZ 0.02614 -0.03566 -0.00244 -0.00564 -0.03156 13 4 C 1S 0.24584 -0.26886 -0.05144 -0.03571 -0.03954 14 1PX 0.02428 0.03014 -0.01911 0.00833 0.11739 15 1PY -0.06495 0.07182 -0.00296 0.00141 0.01607 16 1PZ -0.00750 -0.00156 0.00308 -0.00487 -0.08749 17 5 C 1S 0.18849 -0.22086 -0.02258 -0.03474 -0.23169 18 1PX 0.00598 0.01777 -0.00534 0.00419 0.03283 19 1PY -0.02765 0.03507 -0.01155 0.00286 0.04715 20 1PZ -0.05945 0.06090 0.00941 0.00589 -0.00693 21 6 C 1S 0.18849 -0.22087 0.02253 -0.03475 -0.23166 22 1PX 0.00596 0.01779 0.00535 0.00419 0.03287 23 1PY 0.02775 -0.03515 -0.01154 -0.00286 -0.04712 24 1PZ -0.05941 0.06084 -0.00942 0.00588 -0.00702 25 7 H 1S 0.04335 -0.06967 0.00406 -0.01151 -0.06426 26 8 H 1S 0.05159 -0.06862 0.00631 -0.01249 -0.09335 27 9 H 1S 0.06723 -0.07068 -0.02236 -0.01475 -0.00909 28 10 H 1S 0.05159 -0.06862 -0.00633 -0.01249 -0.09336 29 11 H 1S 0.06723 -0.07069 0.02234 -0.01475 -0.00906 30 12 H 1S 0.04335 -0.06967 -0.00408 -0.01150 -0.06427 31 13 C 1S 0.30864 -0.09957 0.08236 0.03822 0.44278 32 1PX 0.01555 0.10258 0.03258 0.02303 0.06356 33 1PY 0.04778 -0.01772 -0.04599 0.04303 0.08439 34 1PZ 0.06136 -0.01348 0.02429 0.00200 -0.01223 35 14 H 1S 0.08639 -0.03187 0.02950 0.00364 0.15389 36 15 C 1S 0.30864 -0.09955 -0.08239 0.03822 0.44275 37 1PX 0.01560 0.10257 -0.03252 0.02307 0.06364 38 1PY -0.04787 0.01784 -0.04597 -0.04301 -0.08434 39 1PZ 0.06128 -0.01345 -0.02436 0.00193 -0.01237 40 16 H 1S 0.08639 -0.03187 -0.02951 0.00364 0.15388 41 17 C 1S 0.32393 0.23571 0.33726 -0.05498 0.10271 42 1PX -0.00389 0.10771 0.07505 -0.02436 -0.16812 43 1PY 0.06075 0.00806 -0.17293 0.29598 0.01284 44 1PZ 0.01887 0.05210 0.05158 -0.01363 -0.11147 45 18 C 1S 0.32391 0.23578 -0.33722 -0.05499 0.10270 46 1PX -0.00384 0.10773 -0.07490 -0.02414 -0.16810 47 1PY -0.06079 -0.00802 -0.17290 -0.29598 -0.01280 48 1PZ 0.01878 0.05209 -0.05182 -0.01407 -0.11148 49 19 O 1S 0.17614 0.25416 -0.53959 -0.49402 -0.08687 50 1PX -0.03536 -0.02384 0.07550 0.06398 -0.02804 51 1PY -0.07731 -0.09078 0.15764 0.09311 0.01684 52 1PZ -0.01745 -0.01898 0.04600 0.04003 -0.02020 53 20 O 1S 0.17616 0.25406 0.53964 -0.49401 -0.08689 54 1PX -0.03543 -0.02389 -0.07562 0.06405 -0.02803 55 1PY 0.07731 0.09076 0.15767 -0.09312 -0.01683 56 1PZ -0.01733 -0.01883 -0.04578 0.03990 -0.02022 57 21 O 1S 0.39332 0.43813 0.00003 0.51937 -0.35862 58 1PX -0.10786 -0.06966 0.00005 -0.09345 -0.03176 59 1PY 0.00000 0.00003 -0.12556 0.00001 0.00000 60 1PZ -0.06588 -0.05527 -0.00010 -0.06353 -0.02192 61 22 H 1S 0.06865 -0.05572 -0.01816 -0.01130 -0.06668 62 23 H 1S 0.06865 -0.05572 0.01815 -0.01131 -0.06667 6 7 8 9 10 O O O O O Eigenvalues -- -1.19699 -1.18707 -0.97043 -0.89389 -0.87384 1 1 C 1S 0.46016 -0.00596 0.13851 0.36036 0.03229 2 1PX 0.01109 -0.10216 -0.11903 0.03345 -0.02587 3 1PY -0.01158 0.01364 -0.00705 -0.06368 -0.00241 4 1PZ -0.00209 -0.15469 0.06889 -0.04569 -0.22809 5 2 C 1S 0.18488 0.43009 0.12774 -0.20353 0.15802 6 1PX 0.07425 -0.00897 0.01899 0.17642 0.02326 7 1PY -0.11528 0.12237 -0.07827 -0.17310 -0.09537 8 1PZ 0.03834 -0.03635 0.02788 0.07756 -0.02252 9 3 C 1S -0.18486 0.43009 -0.12774 -0.20355 -0.15798 10 1PX -0.07416 -0.00886 -0.01893 0.17627 -0.02321 11 1PY -0.11529 -0.12232 -0.07825 0.17311 -0.09546 12 1PZ -0.03852 -0.03655 -0.02801 0.07785 0.02234 13 4 C 1S -0.46016 -0.00597 -0.13853 0.36036 -0.03234 14 1PX -0.01110 -0.10215 0.11902 0.03340 0.02588 15 1PY -0.01160 -0.01347 -0.00684 0.06379 -0.00278 16 1PZ 0.00208 -0.15471 -0.06890 -0.04556 0.22809 17 5 C 1S -0.21481 -0.42225 -0.14348 -0.16333 0.34748 18 1PX 0.00581 -0.02742 0.02904 -0.01224 0.00755 19 1PY -0.10607 0.08319 -0.06909 0.11334 0.16049 20 1PZ 0.08322 -0.02364 0.02240 -0.15519 0.01794 21 6 C 1S 0.21483 -0.42225 0.14349 -0.16337 -0.34746 22 1PX -0.00572 -0.02736 -0.02899 -0.01214 -0.00767 23 1PY -0.10593 -0.08317 -0.06907 -0.11308 0.16052 24 1PZ -0.08339 -0.02378 -0.02250 -0.15537 -0.01765 25 7 H 1S 0.07176 0.14592 0.06170 -0.11166 0.09345 26 8 H 1S 0.07858 -0.14374 0.07271 -0.09018 -0.17304 27 9 H 1S -0.17868 -0.00694 -0.05893 0.17668 -0.01543 28 10 H 1S -0.07857 -0.14374 -0.07270 -0.09017 0.17305 29 11 H 1S 0.17868 -0.00694 0.05892 0.17668 0.01541 30 12 H 1S -0.07175 0.14592 -0.06170 -0.11167 -0.09343 31 13 C 1S 0.23983 -0.00282 -0.28461 -0.01679 0.18436 32 1PX -0.05277 -0.03619 -0.12229 -0.21524 -0.04894 33 1PY -0.11226 0.00369 0.11921 -0.06315 -0.09026 34 1PZ 0.05472 -0.04272 -0.01794 0.03412 -0.04963 35 14 H 1S 0.09076 0.01919 -0.12272 -0.00252 0.12127 36 15 C 1S -0.23989 -0.00281 0.28462 -0.01681 -0.18436 37 1PX 0.05286 -0.03618 0.12220 -0.21528 0.04905 38 1PY -0.11212 -0.00365 0.11929 0.06290 -0.09030 39 1PZ -0.05490 -0.04273 0.01812 0.03424 0.04948 40 16 H 1S -0.09078 0.01920 0.12273 -0.00253 -0.12128 41 17 C 1S 0.06347 -0.01224 -0.35134 -0.17097 -0.13473 42 1PX -0.09727 0.03958 0.08296 0.05988 -0.12429 43 1PY 0.03631 -0.00316 -0.10731 -0.04272 -0.09687 44 1PZ -0.03216 -0.00075 0.05317 0.07275 -0.10469 45 18 C 1S -0.06349 -0.01224 0.35135 -0.17093 0.13475 46 1PX 0.09727 0.03957 -0.08289 0.05987 0.12437 47 1PY 0.03634 0.00319 -0.10730 0.04263 -0.09693 48 1PZ 0.03222 -0.00074 -0.05332 0.07283 0.10453 49 19 O 1S 0.13640 0.03157 -0.28094 0.07947 -0.12245 50 1PX 0.01714 0.00872 -0.05389 0.02969 0.02026 51 1PY -0.01317 -0.00425 -0.09761 0.04086 -0.10943 52 1PZ 0.00066 -0.00405 -0.03568 0.03368 0.02895 53 20 O 1S -0.13640 0.03158 0.28094 0.07950 0.12245 54 1PX -0.01713 0.00872 0.05396 0.02972 -0.02017 55 1PY -0.01318 0.00426 -0.09762 -0.04091 -0.10940 56 1PZ -0.00068 -0.00405 0.03554 0.03362 -0.02912 57 21 O 1S 0.00003 0.07491 0.00000 0.20115 -0.00002 58 1PX 0.00001 0.01278 -0.00011 0.10786 -0.00013 59 1PY -0.00517 0.00001 0.26158 0.00002 0.31476 60 1PZ 0.00000 -0.00744 0.00020 0.08860 0.00023 61 22 H 1S -0.08279 -0.16203 -0.04384 -0.08426 0.17877 62 23 H 1S 0.08280 -0.16203 0.04385 -0.08428 -0.17876 11 12 13 14 15 O O O O O Eigenvalues -- -0.84001 -0.79580 -0.68796 -0.67369 -0.66549 1 1 C 1S -0.05462 0.15728 0.01499 -0.20470 -0.05305 2 1PX 0.19017 -0.03428 -0.06838 -0.14072 0.18589 3 1PY -0.00203 -0.11100 -0.20541 0.06052 -0.00875 4 1PZ 0.09878 0.06691 -0.04471 0.04275 -0.08214 5 2 C 1S -0.29104 0.01055 0.00830 0.22973 0.01941 6 1PX -0.00554 -0.01161 -0.06497 -0.11217 -0.07788 7 1PY 0.17571 -0.06760 -0.13875 -0.13294 0.06040 8 1PZ -0.00045 0.04795 -0.05620 -0.04899 -0.14432 9 3 C 1S 0.29105 0.01053 0.00834 -0.22973 0.01937 10 1PX 0.00538 -0.01166 -0.06510 0.11226 -0.07780 11 1PY 0.17571 0.06750 0.13881 -0.13287 -0.06025 12 1PZ 0.00074 0.04806 -0.05598 0.04878 -0.14441 13 4 C 1S 0.05461 0.15728 0.01496 0.20472 -0.05302 14 1PX -0.19017 -0.03436 -0.06859 0.14061 0.18591 15 1PY -0.00202 0.11086 0.20542 0.06078 0.00904 16 1PZ -0.09878 0.06709 -0.04435 -0.04263 -0.08215 17 5 C 1S -0.16706 -0.07716 0.04430 -0.13614 0.00180 18 1PX -0.03281 -0.00134 -0.07930 0.02027 0.20086 19 1PY -0.07682 0.10202 0.06090 -0.05307 -0.01185 20 1PZ -0.01605 -0.09126 0.15185 -0.11057 0.05734 21 6 C 1S 0.16706 -0.07716 0.04428 0.13615 0.00181 22 1PX 0.03287 -0.00126 -0.07924 -0.02030 0.20084 23 1PY -0.07681 -0.10187 -0.06120 -0.05330 0.01191 24 1PZ 0.01593 -0.09143 0.15173 0.11051 0.05737 25 7 H 1S -0.17866 0.02001 0.09972 0.22542 0.06196 26 8 H 1S 0.07457 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0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.25193 42 1PX 0.00000 0.83788 43 1PY 0.00000 0.00000 0.83782 44 1PZ 0.00000 0.00000 0.00000 0.77023 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.25193 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.83782 47 1PY 0.00000 0.83781 48 1PZ 0.00000 0.00000 0.77029 49 19 O 1S 0.00000 0.00000 0.00000 1.91083 50 1PX 0.00000 0.00000 0.00000 0.00000 1.61549 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.26511 52 1PZ 0.00000 1.46568 53 20 O 1S 0.00000 0.00000 1.91083 54 1PX 0.00000 0.00000 0.00000 1.61508 55 1PY 0.00000 0.00000 0.00000 0.00000 1.26500 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.46620 57 21 O 1S 0.00000 1.87997 58 1PX 0.00000 0.00000 1.52515 59 1PY 0.00000 0.00000 0.00000 1.18909 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.65429 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90164 62 23 H 1S 0.00000 0.90164 Gross orbital populations: 1 1 1 C 1S 1.21825 2 1PX 0.90058 3 1PY 1.00709 4 1PZ 0.93564 5 2 C 1S 1.23635 6 1PX 0.97859 7 1PY 0.95103 8 1PZ 0.99735 9 3 C 1S 1.23635 10 1PX 0.97864 11 1PY 0.95103 12 1PZ 0.99732 13 4 C 1S 1.21826 14 1PX 0.90056 15 1PY 1.00717 16 1PZ 0.93557 17 5 C 1S 1.22435 18 1PX 1.04095 19 1PY 0.95264 20 1PZ 0.94607 21 6 C 1S 1.22435 22 1PX 1.04096 23 1PY 0.95272 24 1PZ 0.94598 25 7 H 1S 0.85552 26 8 H 1S 0.89817 27 9 H 1S 0.87897 28 10 H 1S 0.89817 29 11 H 1S 0.87896 30 12 H 1S 0.85553 31 13 C 1S 1.24009 32 1PX 0.92878 33 1PY 0.94904 34 1PZ 1.02486 35 14 H 1S 0.85481 36 15 C 1S 1.24009 37 1PX 0.92882 38 1PY 0.94908 39 1PZ 1.02478 40 16 H 1S 0.85481 41 17 C 1S 1.25193 42 1PX 0.83788 43 1PY 0.83782 44 1PZ 0.77023 45 18 C 1S 1.25193 46 1PX 0.83782 47 1PY 0.83781 48 1PZ 0.77029 49 19 O 1S 1.91083 50 1PX 1.61549 51 1PY 1.26511 52 1PZ 1.46568 53 20 O 1S 1.91083 54 1PX 1.61508 55 1PY 1.26500 56 1PZ 1.46620 57 21 O 1S 1.87997 58 1PX 1.52515 59 1PY 1.18909 60 1PZ 1.65429 61 22 H 1S 0.90164 62 23 H 1S 0.90164 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061559 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163325 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163327 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.061553 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164006 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164007 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855525 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.898173 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878966 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898172 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878965 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855525 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.142774 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854814 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.142777 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854814 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.697859 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.697859 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.257108 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.257113 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.248495 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901644 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.901639 Mulliken charges: 1 1 C -0.061559 2 C -0.163325 3 C -0.163327 4 C -0.061553 5 C -0.164006 6 C -0.164007 7 H 0.144475 8 H 0.101827 9 H 0.121034 10 H 0.101828 11 H 0.121035 12 H 0.144475 13 C -0.142774 14 H 0.145186 15 C -0.142777 16 H 0.145186 17 C 0.302141 18 C 0.302141 19 O -0.257108 20 O -0.257113 21 O -0.248495 22 H 0.098356 23 H 0.098361 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059477 2 C -0.018850 3 C -0.018853 4 C 0.059481 5 C 0.036178 6 C 0.036181 13 C 0.002412 15 C 0.002409 17 C 0.302141 18 C 0.302141 19 O -0.257108 20 O -0.257113 21 O -0.248495 APT charges: 1 1 C -0.061559 2 C -0.163325 3 C -0.163327 4 C -0.061553 5 C -0.164006 6 C -0.164007 7 H 0.144475 8 H 0.101827 9 H 0.121034 10 H 0.101828 11 H 0.121035 12 H 0.144475 13 C -0.142774 14 H 0.145186 15 C -0.142777 16 H 0.145186 17 C 0.302141 18 C 0.302141 19 O -0.257108 20 O -0.257113 21 O -0.248495 22 H 0.098356 23 H 0.098361 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059477 2 C -0.018850 3 C -0.018853 4 C 0.059481 5 C 0.036178 6 C 0.036181 13 C 0.002412 15 C 0.002409 17 C 0.302141 18 C 0.302141 19 O -0.257108 20 O -0.257113 21 O -0.248495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7152 Y= -0.0004 Z= -2.0513 Tot= 5.1420 N-N= 4.760518224740D+02 E-N=-8.538876445971D+02 KE=-4.736553260519D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.583939 -1.428180 2 O -1.472713 -1.309761 3 O -1.452393 -1.222598 4 O -1.372251 -1.141612 5 O -1.209034 -1.103575 6 O -1.196987 -1.120040 7 O -1.187066 -1.113987 8 O -0.970430 -0.880150 9 O -0.893887 -0.830232 10 O -0.873842 -0.823221 11 O -0.840010 -0.773087 12 O -0.795800 -0.741075 13 O -0.687959 -0.652068 14 O -0.673694 -0.640917 15 O -0.665492 -0.611398 16 O -0.660925 -0.624942 17 O -0.630891 -0.599872 18 O -0.592374 -0.533974 19 O -0.586864 -0.553067 20 O -0.567498 -0.531802 21 O -0.549167 -0.508535 22 O -0.548797 -0.508139 23 O -0.535001 -0.498512 24 O -0.519262 -0.512187 25 O -0.508822 -0.511900 26 O -0.503486 -0.483887 27 O -0.484558 -0.489074 28 O -0.459723 -0.422559 29 O -0.447514 -0.434741 30 O -0.442868 -0.432994 31 O -0.430908 -0.433688 32 O -0.430271 -0.407374 33 O -0.416173 -0.418520 34 O -0.386061 -0.385097 35 V 0.002887 -0.270055 36 V 0.021770 -0.264034 37 V 0.032747 -0.246547 38 V 0.056782 -0.246970 39 V 0.081940 -0.241141 40 V 0.087127 -0.222007 41 V 0.092932 -0.237223 42 V 0.101548 -0.231102 43 V 0.113236 -0.240783 44 V 0.113354 -0.230239 45 V 0.124063 -0.255964 46 V 0.124735 -0.246613 47 V 0.129143 -0.268685 48 V 0.133115 -0.293522 49 V 0.133361 -0.249320 50 V 0.136449 -0.285349 51 V 0.143911 -0.259556 52 V 0.150472 -0.230612 53 V 0.158082 -0.228944 54 V 0.160188 -0.266656 55 V 0.161665 -0.259632 56 V 0.167180 -0.251910 57 V 0.167468 -0.266047 58 V 0.179910 -0.196465 59 V 0.187606 -0.106889 60 V 0.193500 -0.174621 61 V 0.219961 -0.081297 62 V 0.223928 -0.089685 Total kinetic energy from orbitals=-4.736553260519D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.917 -0.022 94.527 9.199 0.044 42.035 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019676567 0.005389694 -0.015429700 2 6 0.000350225 0.000247287 0.000796068 3 6 0.000350752 -0.000246888 0.000796260 4 6 0.019689962 -0.005350252 -0.015444343 5 6 0.000920243 0.000017067 -0.007254435 6 6 0.000920364 -0.000003775 -0.007254015 7 1 -0.001317774 -0.000545612 0.003083941 8 1 -0.001206335 -0.000165976 -0.002414933 9 1 0.001001582 -0.000345003 -0.000922714 10 1 -0.001207046 0.000169083 -0.002415154 11 1 0.001000789 0.000347201 -0.000921923 12 1 -0.001318278 0.000539629 0.003085166 13 6 -0.014969138 -0.002518778 0.021914971 14 1 0.000088514 0.001424139 0.000898356 15 6 -0.014977116 0.002473274 0.021924159 16 1 0.000089513 -0.001425230 0.000896348 17 6 -0.006407356 -0.000277353 0.007137092 18 6 -0.006410755 0.000260297 0.007138992 19 8 0.002433581 -0.001583134 -0.003331697 20 8 0.002437241 0.001588133 -0.003328494 21 8 0.000285458 0.000008141 -0.010725439 22 1 -0.000715640 0.000199893 0.000886209 23 1 -0.000715354 -0.000201837 0.000885284 ------------------------------------------------------------------- Cartesian Forces: Max 0.021924159 RMS 0.006839695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010610 at pt 19 Maximum DWI gradient std dev = 0.004667053 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26507 NET REACTION COORDINATE UP TO THIS POINT = 3.97924 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185552 -1.284649 -0.022309 2 6 0 -2.386417 -0.672360 -0.681688 3 6 0 -2.386983 0.671443 -0.680577 4 6 0 -1.186628 1.283661 -0.020198 5 6 0 -1.032230 0.759564 1.415730 6 6 0 -1.031651 -0.762791 1.414487 7 1 0 -3.128052 -1.312579 -1.167907 8 1 0 -1.852092 -1.161062 2.061958 9 1 0 -1.217778 2.400764 -0.022173 10 1 0 -1.852915 1.156153 2.063924 11 1 0 -1.215750 -2.401774 -0.026128 12 1 0 -3.129157 1.311837 -1.165742 13 6 0 0.026880 -0.775106 -0.880644 14 1 0 -0.025282 -1.210378 -1.907773 15 6 0 0.026221 0.776555 -0.879409 16 1 0 -0.026379 1.213420 -1.905839 17 6 0 1.329752 -1.140097 -0.201940 18 6 0 1.328835 1.141576 -0.200216 19 8 0 1.829504 2.212133 0.104067 20 8 0 1.831221 -2.210720 0.100788 21 8 0 2.006446 0.000670 0.247263 22 1 0 -0.063842 1.143956 1.834277 23 1 0 -0.063010 -1.147136 1.832488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500586 0.000000 3 C 2.388106 1.343803 0.000000 4 C 2.568311 2.388113 1.500588 0.000000 5 C 2.504051 2.878088 2.497523 1.536361 0.000000 6 C 1.536361 2.497503 2.878062 2.504058 1.522356 7 H 2.255323 1.093760 2.173251 3.439016 3.919366 8 H 2.191739 2.837592 3.341509 3.279464 2.185998 9 H 3.685554 3.353322 2.188855 1.117539 2.189870 10 H 3.279521 3.341627 2.837685 2.191748 1.118464 11 H 1.117539 2.188857 3.353320 3.685555 3.479467 12 H 3.439009 2.173248 1.093761 2.255324 3.371365 13 C 1.570466 2.423664 2.821217 2.539979 2.958084 14 H 2.215111 2.714352 3.259584 3.336450 3.992529 15 C 2.539996 2.821219 2.423662 1.570479 2.527503 16 H 3.336422 3.259523 2.714306 2.215120 3.500077 17 C 2.525849 3.776089 4.162318 3.498543 3.435771 18 C 3.498622 4.162365 3.776119 2.525896 2.886493 19 O 4.618876 5.168337 4.557209 3.158252 3.466978 20 O 3.158114 4.557115 5.168234 4.618740 4.330244 21 O 3.451603 4.540173 4.540159 3.451568 3.342871 22 H 3.256266 3.876008 3.456116 2.172382 1.122815 23 H 2.172391 3.456113 3.876025 3.256337 2.179123 6 7 8 9 10 6 C 0.000000 7 H 3.371338 0.000000 8 H 1.118464 3.476069 0.000000 9 H 3.479471 4.330216 4.175232 0.000000 10 H 2.185998 4.262082 2.317216 2.510828 0.000000 11 H 2.189869 2.479296 2.510856 4.802540 4.175301 12 H 3.919336 2.624417 4.261944 2.479290 3.476172 13 C 2.527502 3.213253 3.512607 3.517428 3.991725 14 H 3.500075 3.191399 4.370176 4.244747 4.971427 15 C 2.958148 3.794358 3.991750 2.218207 3.512614 16 H 3.992561 4.067627 4.971399 2.525355 4.370186 17 C 2.886420 4.564522 3.905100 4.365767 4.531696 18 C 3.435953 5.179107 4.531873 2.846488 3.905135 19 O 4.330541 6.214409 5.363388 3.055724 4.303062 20 O 3.466748 5.197176 4.302879 5.529675 5.363077 21 O 3.342951 5.485472 4.419396 4.028482 4.419283 22 H 2.179120 4.943385 2.926224 2.521417 1.803792 23 H 1.122814 4.292345 1.803793 4.166635 2.926168 11 12 13 14 15 11 H 0.000000 12 H 4.330214 0.000000 13 C 2.218192 3.794362 0.000000 14 H 2.525317 4.067704 1.116771 0.000000 15 C 3.517436 3.213242 1.551662 2.237876 0.000000 16 H 4.244708 3.191341 2.237878 2.423799 1.116770 17 C 2.846457 5.179070 1.513715 2.179662 2.414894 18 C 4.365838 4.564529 2.414899 3.206411 1.513719 19 O 5.529797 5.197236 3.625287 4.381931 2.505980 20 O 3.055592 6.214327 2.505962 2.912321 3.625276 21 O 4.028527 5.485450 2.406800 3.199803 2.406798 22 H 4.166557 4.292371 3.325933 4.421235 2.739925 23 H 2.521384 4.943398 2.739995 3.740986 3.326099 16 17 18 19 20 16 H 0.000000 17 C 3.206463 0.000000 18 C 2.179660 2.281674 0.000000 19 O 2.912294 3.403063 1.220390 0.000000 20 O 4.382005 1.220389 3.403070 4.422855 0.000000 21 O 3.199842 1.400375 1.400378 2.223147 2.223153 22 H 3.740949 3.362318 2.465506 2.778379 4.224939 23 H 4.421386 2.465508 3.362635 4.225368 2.778148 21 22 23 21 O 0.000000 22 H 2.848124 0.000000 23 H 2.848340 2.291093 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794959 0.9270129 0.6924124 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.5978360094 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000407 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. 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) = -0.155232750406 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9967 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 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= 69 RMS=1.28D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.56D-05 Max=5.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.73D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.27D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.28D-08 Max=8.20D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.35D-08 Max=8.24D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.09D-09 Max=1.20D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.58950 -1.47547 -1.45335 -1.37294 -1.20989 Alpha occ. eigenvalues -- -1.20267 -1.18613 -0.97075 -0.89600 -0.87438 Alpha occ. eigenvalues -- -0.84026 -0.79571 -0.68962 -0.67601 -0.66612 Alpha occ. eigenvalues -- -0.66146 -0.63061 -0.59330 -0.58704 -0.56823 Alpha occ. eigenvalues -- -0.54975 -0.54955 -0.53414 -0.51865 -0.50937 Alpha occ. eigenvalues -- -0.50485 -0.48575 -0.46002 -0.44766 -0.44256 Alpha occ. eigenvalues -- -0.43129 -0.42972 -0.41694 -0.38677 Alpha virt. eigenvalues -- 0.00383 0.02156 0.03338 0.05634 0.08106 Alpha virt. eigenvalues -- 0.08945 0.09121 0.10223 0.11297 0.11647 Alpha virt. eigenvalues -- 0.12420 0.12497 0.12875 0.13258 0.13359 Alpha virt. eigenvalues -- 0.13654 0.14410 0.15036 0.15814 0.16043 Alpha virt. eigenvalues -- 0.16162 0.16725 0.16731 0.17972 0.18755 Alpha virt. eigenvalues -- 0.19356 0.21977 0.22374 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.58950 -1.47547 -1.45335 -1.37294 -1.20989 1 1 C 1S 0.25397 -0.26236 0.05401 -0.03543 -0.03848 2 1PX 0.02612 0.02934 0.02010 0.00817 0.12428 3 1PY 0.06734 -0.07019 -0.00306 -0.00098 -0.01598 4 1PZ -0.00819 -0.00101 -0.00331 -0.00474 -0.08559 5 2 C 1S 0.18746 -0.26760 0.01213 -0.04045 -0.22210 6 1PX 0.06060 -0.06193 0.00711 -0.00527 0.01907 7 1PY 0.03462 -0.05326 -0.00789 -0.00739 -0.06025 8 1PZ 0.02655 -0.03447 0.00249 -0.00553 -0.03141 9 3 C 1S 0.18746 -0.26760 -0.01219 -0.04044 -0.22209 10 1PX 0.06063 -0.06198 -0.00712 -0.00527 0.01902 11 1PY -0.03461 0.05327 -0.00788 0.00740 0.06032 12 1PZ 0.02650 -0.03438 -0.00251 -0.00552 -0.03131 13 4 C 1S 0.25396 -0.26235 -0.05406 -0.03542 -0.03846 14 1PX 0.02617 0.02929 -0.02009 0.00817 0.12426 15 1PY -0.06730 0.07022 -0.00307 0.00100 0.01623 16 1PZ -0.00830 -0.00090 0.00330 -0.00474 -0.08556 17 5 C 1S 0.19198 -0.21341 -0.02332 -0.03413 -0.22642 18 1PX 0.00629 0.01736 -0.00547 0.00415 0.03454 19 1PY -0.02824 0.03399 -0.01192 0.00269 0.04626 20 1PZ -0.06141 0.05955 0.00983 0.00582 -0.00647 21 6 C 1S 0.19198 -0.21342 0.02328 -0.03413 -0.22644 22 1PX 0.00627 0.01738 0.00548 0.00415 0.03458 23 1PY 0.02835 -0.03407 -0.01191 -0.00270 -0.04622 24 1PZ -0.06136 0.05950 -0.00984 0.00581 -0.00654 25 7 H 1S 0.04390 -0.06737 0.00422 -0.01138 -0.07057 26 8 H 1S 0.05260 -0.06660 0.00655 -0.01235 -0.09221 27 9 H 1S 0.06904 -0.06867 -0.02329 -0.01482 -0.00905 28 10 H 1S 0.05260 -0.06660 -0.00656 -0.01235 -0.09220 29 11 H 1S 0.06905 -0.06867 0.02327 -0.01482 -0.00906 30 12 H 1S 0.04390 -0.06737 -0.00424 -0.01138 -0.07057 31 13 C 1S 0.31521 -0.09721 0.08423 0.03681 0.43700 32 1PX 0.01140 0.10505 0.03226 0.02315 0.06428 33 1PY 0.04821 -0.01694 -0.04679 0.04289 0.08183 34 1PZ 0.06220 -0.01315 0.02450 0.00176 -0.01175 35 14 H 1S 0.08830 -0.03071 0.03001 0.00345 0.15204 36 15 C 1S 0.31520 -0.09720 -0.08425 0.03682 0.43701 37 1PX 0.01144 0.10504 -0.03221 0.02318 0.06435 38 1PY -0.04831 0.01706 -0.04677 -0.04287 -0.08175 39 1PZ 0.06212 -0.01312 -0.02458 0.00170 -0.01188 40 16 H 1S 0.08830 -0.03070 -0.03002 0.00345 0.15205 41 17 C 1S 0.31755 0.24383 0.33776 -0.05569 0.10137 42 1PX -0.00714 0.10983 0.07559 -0.02462 -0.16820 43 1PY 0.06068 0.01028 -0.17252 0.29608 0.01241 44 1PZ 0.01649 0.05173 0.05006 -0.01331 -0.10892 45 18 C 1S 0.31754 0.24388 -0.33772 -0.05570 0.10138 46 1PX -0.00709 0.10985 -0.07545 -0.02440 -0.16819 47 1PY -0.06071 -0.01024 -0.17250 -0.29607 -0.01238 48 1PZ 0.01640 0.05172 -0.05030 -0.01375 -0.10893 49 19 O 1S 0.16869 0.25855 -0.53865 -0.49425 -0.08704 50 1PX -0.03500 -0.02498 0.07645 0.06487 -0.02801 51 1PY -0.07457 -0.09291 0.15747 0.09318 0.01694 52 1PZ -0.01656 -0.01894 0.04494 0.03915 -0.01975 53 20 O 1S 0.16870 0.25846 0.53870 -0.49424 -0.08703 54 1PX -0.03506 -0.02504 -0.07657 0.06494 -0.02800 55 1PY 0.07457 0.09289 0.15749 -0.09318 -0.01693 56 1PZ -0.01645 -0.01879 -0.04472 0.03902 -0.01978 57 21 O 1S 0.38029 0.45155 0.00003 0.51902 -0.35617 58 1PX -0.10668 -0.07352 0.00005 -0.09433 -0.03171 59 1PY 0.00000 0.00002 -0.12592 0.00001 0.00000 60 1PZ -0.06287 -0.05597 -0.00010 -0.06205 -0.02152 61 22 H 1S 0.06902 -0.05311 -0.01829 -0.01114 -0.06431 62 23 H 1S 0.06902 -0.05311 0.01828 -0.01115 -0.06432 6 7 8 9 10 O O O O O Eigenvalues -- -1.20267 -1.18613 -0.97075 -0.89600 -0.87438 1 1 C 1S -0.45861 0.00630 0.14097 0.35608 0.02974 2 1PX -0.01548 0.09874 -0.12278 0.03515 -0.01360 3 1PY 0.01118 -0.01336 -0.00749 -0.06099 -0.00203 4 1PZ 0.00445 0.15665 0.06999 -0.04755 -0.22528 5 2 C 1S -0.18102 -0.42487 0.13186 -0.20374 0.14138 6 1PX -0.07401 0.00870 0.01988 0.17561 0.02248 7 1PY 0.11285 -0.12126 -0.08076 -0.17010 -0.08532 8 1PZ -0.03703 0.03702 0.02820 0.07319 -0.02300 9 3 C 1S 0.18104 -0.42486 -0.13186 -0.20376 -0.14135 10 1PX 0.07392 0.00860 -0.01982 0.17546 -0.02243 11 1PY 0.11284 0.12121 -0.08073 0.17012 -0.08540 12 1PZ 0.03721 0.03722 -0.02833 0.07347 0.02285 13 4 C 1S 0.45862 0.00630 -0.14098 0.35608 -0.02978 14 1PX 0.01546 0.09873 0.12278 0.03510 0.01361 15 1PY 0.01120 0.01319 -0.00727 0.06110 -0.00239 16 1PZ -0.00443 0.15668 -0.07001 -0.04743 0.22528 17 5 C 1S 0.21097 0.42778 -0.14693 -0.16124 0.34359 18 1PX -0.00470 0.02680 0.02950 -0.01068 0.00571 19 1PY 0.10407 -0.08450 -0.07068 0.11041 0.15869 20 1PZ -0.08284 0.02427 0.02303 -0.15186 0.01745 21 6 C 1S -0.21095 0.42777 0.14694 -0.16127 -0.34358 22 1PX 0.00461 0.02674 -0.02945 -0.01059 -0.00583 23 1PY 0.10394 0.08448 -0.07066 -0.11016 0.15873 24 1PZ 0.08301 0.02441 -0.02314 -0.15204 -0.01717 25 7 H 1S -0.07014 -0.14379 0.06414 -0.11109 0.08347 26 8 H 1S -0.07708 0.14560 0.07475 -0.08837 -0.17161 27 9 H 1S 0.17723 0.00693 -0.06052 0.17274 -0.01364 28 10 H 1S 0.07708 0.14561 -0.07474 -0.08836 0.17161 29 11 H 1S -0.17723 0.00693 0.06051 0.17274 0.01362 30 12 H 1S 0.07014 -0.14379 -0.06414 -0.11109 -0.08346 31 13 C 1S -0.24721 -0.00981 -0.27995 -0.01886 0.18997 32 1PX 0.05538 0.03519 -0.12352 -0.22271 -0.05030 33 1PY 0.11544 -0.00632 0.11657 -0.06582 -0.09278 34 1PZ -0.05621 0.04510 -0.01692 0.03511 -0.05044 35 14 H 1S -0.09207 -0.02433 -0.12018 -0.00480 0.12312 36 15 C 1S 0.24719 -0.00982 0.27996 -0.01888 -0.18997 37 1PX -0.05548 0.03518 0.12344 -0.22275 0.05041 38 1PY 0.11530 0.00627 0.11665 0.06556 -0.09282 39 1PZ 0.05640 0.04510 0.01709 0.03523 0.05029 40 16 H 1S 0.09206 -0.02433 0.12018 -0.00481 -0.12313 41 17 C 1S -0.06302 0.00969 -0.34974 -0.17648 -0.14108 42 1PX 0.10015 -0.03564 0.08115 0.06410 -0.13122 43 1PY -0.03742 0.00271 -0.10781 -0.04394 -0.10157 44 1PZ 0.03264 0.00430 0.05200 0.07470 -0.10659 45 18 C 1S 0.06302 0.00969 0.34975 -0.17645 0.14110 46 1PX -0.10012 -0.03563 -0.08108 0.06408 0.13130 47 1PY -0.03745 -0.00274 -0.10780 0.04386 -0.10163 48 1PZ -0.03268 0.00430 -0.05215 0.07478 0.10643 49 19 O 1S -0.14053 -0.02937 -0.27971 0.08210 -0.12770 50 1PX -0.01687 -0.00803 -0.05343 0.03144 0.02168 51 1PY 0.01441 0.00386 -0.09750 0.04154 -0.11419 52 1PZ -0.00049 0.00470 -0.03483 0.03434 0.02935 53 20 O 1S 0.14055 -0.02938 0.27971 0.08212 0.12770 54 1PX 0.01686 -0.00803 0.05350 0.03147 -0.02159 55 1PY 0.01443 -0.00387 -0.09751 -0.04158 -0.11416 56 1PZ 0.00051 0.00470 0.03469 0.03427 -0.02953 57 21 O 1S 0.00000 -0.06599 0.00000 0.20836 -0.00001 58 1PX 0.00000 -0.01190 -0.00011 0.11245 -0.00014 59 1PY 0.00402 -0.00001 0.26303 0.00000 0.32917 60 1PZ 0.00001 0.00821 0.00020 0.08988 0.00024 61 22 H 1S 0.08115 0.16381 -0.04536 -0.08359 0.17639 62 23 H 1S -0.08115 0.16381 0.04537 -0.08360 -0.17638 11 12 13 14 15 O O O O O Eigenvalues -- -0.84026 -0.79571 -0.68962 -0.67601 -0.66612 1 1 C 1S -0.05625 0.16141 0.01679 -0.20229 -0.05704 2 1PX 0.19377 -0.03353 -0.07364 -0.14192 0.18488 3 1PY -0.00140 -0.11672 -0.20867 0.05439 0.00084 4 1PZ 0.10589 0.06890 -0.04588 0.04488 -0.08609 5 2 C 1S -0.30028 0.01058 0.00760 0.22855 0.01922 6 1PX -0.00604 -0.01184 -0.06196 -0.11203 -0.07401 7 1PY 0.18136 -0.06999 -0.14096 -0.13304 0.06698 8 1PZ 0.00017 0.04730 -0.05118 -0.04556 -0.13936 9 3 C 1S 0.30028 0.01056 0.00765 -0.22855 0.01920 10 1PX 0.00588 -0.01190 -0.06210 0.11211 -0.07394 11 1PY 0.18136 0.06989 0.14102 -0.13296 -0.06682 12 1PZ 0.00013 0.04741 -0.05095 0.04534 -0.13947 13 4 C 1S 0.05625 0.16141 0.01676 0.20230 -0.05704 14 1PX -0.19377 -0.03362 -0.07386 0.14183 0.18490 15 1PY -0.00138 0.11658 0.20867 0.05466 -0.00055 16 1PZ -0.10589 0.06910 -0.04552 -0.04479 -0.08611 17 5 C 1S -0.17853 -0.07889 0.04555 -0.13220 0.00433 18 1PX -0.03380 -0.00032 -0.08426 0.02140 0.19388 19 1PY -0.08204 0.10516 0.06159 -0.05207 -0.01967 20 1PZ -0.01737 -0.09309 0.15182 -0.10694 0.06222 21 6 C 1S 0.17853 -0.07890 0.04553 0.13221 0.00433 22 1PX 0.03386 -0.00023 -0.08420 -0.02142 0.19386 23 1PY -0.08204 -0.10501 -0.06189 -0.05229 0.01972 24 1PZ 0.01724 -0.09327 0.15170 0.10689 0.06225 25 7 H 1S -0.18487 0.02199 0.09738 0.22385 0.05448 26 8 H 1S 0.07983 -0.04192 0.13321 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0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.25139 42 1PX 0.00000 0.83978 43 1PY 0.00000 0.00000 0.83772 44 1PZ 0.00000 0.00000 0.00000 0.76848 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.25139 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.83972 47 1PY 0.00000 0.83771 48 1PZ 0.00000 0.00000 0.76854 49 19 O 1S 0.00000 0.00000 0.00000 1.91077 50 1PX 0.00000 0.00000 0.00000 0.00000 1.61698 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.26576 52 1PZ 0.00000 1.46305 53 20 O 1S 0.00000 0.00000 1.91077 54 1PX 0.00000 0.00000 0.00000 1.61656 55 1PY 0.00000 0.00000 0.00000 0.00000 1.26567 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.46357 57 21 O 1S 0.00000 1.87938 58 1PX 0.00000 0.00000 1.51869 59 1PY 0.00000 0.00000 0.00000 1.18875 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.66151 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90156 62 23 H 1S 0.00000 0.90156 Gross orbital populations: 1 1 1 C 1S 1.21413 2 1PX 0.90397 3 1PY 1.00891 4 1PZ 0.93851 5 2 C 1S 1.23692 6 1PX 0.97841 7 1PY 0.95072 8 1PZ 0.99717 9 3 C 1S 1.23692 10 1PX 0.97845 11 1PY 0.95072 12 1PZ 0.99713 13 4 C 1S 1.21413 14 1PX 0.90395 15 1PY 1.00899 16 1PZ 0.93844 17 5 C 1S 1.22488 18 1PX 1.04077 19 1PY 0.95260 20 1PZ 0.94600 21 6 C 1S 1.22488 22 1PX 1.04078 23 1PY 0.95269 24 1PZ 0.94591 25 7 H 1S 0.85502 26 8 H 1S 0.89874 27 9 H 1S 0.87877 28 10 H 1S 0.89874 29 11 H 1S 0.87876 30 12 H 1S 0.85502 31 13 C 1S 1.23514 32 1PX 0.92883 33 1PY 0.94981 34 1PZ 1.02560 35 14 H 1S 0.85546 36 15 C 1S 1.23514 37 1PX 0.92887 38 1PY 0.94985 39 1PZ 1.02553 40 16 H 1S 0.85546 41 17 C 1S 1.25139 42 1PX 0.83978 43 1PY 0.83772 44 1PZ 0.76848 45 18 C 1S 1.25139 46 1PX 0.83972 47 1PY 0.83771 48 1PZ 0.76854 49 19 O 1S 1.91077 50 1PX 1.61698 51 1PY 1.26576 52 1PZ 1.46305 53 20 O 1S 1.91077 54 1PX 1.61656 55 1PY 1.26567 56 1PZ 1.46357 57 21 O 1S 1.87938 58 1PX 1.51869 59 1PY 1.18875 60 1PZ 1.66151 61 22 H 1S 0.90156 62 23 H 1S 0.90156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.065527 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163218 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163219 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.065523 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164254 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164255 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855018 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.898742 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878766 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898741 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878764 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855019 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.139378 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855457 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.139377 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.855457 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.697357 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.697357 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.256562 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.256567 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.248324 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901561 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.901556 Mulliken charges: 1 1 C -0.065527 2 C -0.163218 3 C -0.163219 4 C -0.065523 5 C -0.164254 6 C -0.164255 7 H 0.144982 8 H 0.101258 9 H 0.121234 10 H 0.101259 11 H 0.121236 12 H 0.144981 13 C -0.139378 14 H 0.144543 15 C -0.139377 16 H 0.144543 17 C 0.302643 18 C 0.302643 19 O -0.256562 20 O -0.256567 21 O -0.248324 22 H 0.098439 23 H 0.098444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055709 2 C -0.018236 3 C -0.018238 4 C 0.055711 5 C 0.035444 6 C 0.035447 13 C 0.005165 15 C 0.005165 17 C 0.302643 18 C 0.302643 19 O -0.256562 20 O -0.256567 21 O -0.248324 APT charges: 1 1 C -0.065527 2 C -0.163218 3 C -0.163219 4 C -0.065523 5 C -0.164254 6 C -0.164255 7 H 0.144982 8 H 0.101258 9 H 0.121234 10 H 0.101259 11 H 0.121236 12 H 0.144981 13 C -0.139378 14 H 0.144543 15 C -0.139377 16 H 0.144543 17 C 0.302643 18 C 0.302643 19 O -0.256562 20 O -0.256567 21 O -0.248324 22 H 0.098439 23 H 0.098444 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055709 2 C -0.018236 3 C -0.018238 4 C 0.055711 5 C 0.035444 6 C 0.035447 13 C 0.005165 15 C 0.005165 17 C 0.302643 18 C 0.302643 19 O -0.256562 20 O -0.256567 21 O -0.248324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7190 Y= -0.0004 Z= -2.0192 Tot= 5.1329 N-N= 4.765978360094D+02 E-N=-8.548958984942D+02 KE=-4.739726638287D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.589503 -1.436562 2 O -1.475471 -1.308258 3 O -1.453352 -1.223459 4 O -1.372940 -1.141821 5 O -1.209887 -1.103858 6 O -1.202672 -1.124025 7 O -1.186128 -1.114028 8 O -0.970750 -0.880375 9 O -0.896004 -0.830697 10 O -0.874379 -0.821671 11 O -0.840265 -0.775410 12 O -0.795712 -0.741023 13 O -0.689619 -0.654051 14 O -0.676011 -0.640629 15 O -0.666121 -0.610275 16 O -0.661464 -0.625299 17 O -0.630607 -0.599164 18 O -0.593298 -0.536132 19 O -0.587039 -0.550695 20 O -0.568231 -0.532370 21 O -0.549750 -0.510211 22 O -0.549552 -0.509114 23 O -0.534143 -0.496452 24 O -0.518652 -0.512606 25 O -0.509370 -0.512128 26 O -0.504848 -0.483920 27 O -0.485753 -0.488388 28 O -0.460017 -0.422544 29 O -0.447656 -0.433069 30 O -0.442564 -0.431213 31 O -0.431291 -0.440057 32 O -0.429724 -0.408323 33 O -0.416940 -0.415199 34 O -0.386775 -0.385608 35 V 0.003828 -0.268536 36 V 0.021560 -0.264952 37 V 0.033379 -0.245481 38 V 0.056341 -0.246952 39 V 0.081059 -0.238740 40 V 0.089450 -0.215495 41 V 0.091210 -0.240071 42 V 0.102227 -0.238533 43 V 0.112975 -0.228969 44 V 0.116472 -0.245056 45 V 0.124201 -0.253420 46 V 0.124965 -0.246959 47 V 0.128746 -0.268655 48 V 0.132578 -0.251228 49 V 0.133588 -0.284711 50 V 0.136536 -0.285818 51 V 0.144098 -0.259111 52 V 0.150360 -0.231457 53 V 0.158141 -0.228020 54 V 0.160429 -0.265192 55 V 0.161620 -0.258961 56 V 0.167246 -0.267976 57 V 0.167312 -0.252592 58 V 0.179715 -0.197332 59 V 0.187554 -0.106473 60 V 0.193563 -0.174477 61 V 0.219768 -0.081193 62 V 0.223739 -0.089664 Total kinetic energy from orbitals=-4.739726638287D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.295 -0.023 94.459 9.527 0.044 41.507 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009834448 0.001558386 -0.008960759 2 6 -0.000052676 -0.000008990 0.001472586 3 6 -0.000051876 0.000007882 0.001473055 4 6 0.009841435 -0.001536940 -0.008966522 5 6 -0.000092925 0.000139398 -0.006097266 6 6 -0.000092716 -0.000128829 -0.006096991 7 1 -0.001002905 -0.000281076 0.002561801 8 1 -0.000979140 0.000011338 -0.001870672 9 1 0.000696285 -0.000087745 -0.000743672 10 1 -0.000979623 -0.000008947 -0.001871229 11 1 0.000695761 0.000089455 -0.000743348 12 1 -0.001003057 0.000276246 0.002562546 13 6 -0.006332279 -0.000343437 0.013421396 14 1 0.000220406 0.001012464 0.000609377 15 6 -0.006335349 0.000317633 0.013424611 16 1 0.000221129 -0.001012996 0.000607942 17 6 -0.004732418 -0.000363647 0.006541425 18 6 -0.004735429 0.000348927 0.006543565 19 8 0.002438948 -0.000982375 -0.002943370 20 8 0.002442928 0.000987247 -0.002941202 21 8 0.001371385 0.000007483 -0.009250416 22 1 -0.000686336 0.000199629 0.000633989 23 1 -0.000685994 -0.000201107 0.000633154 ------------------------------------------------------------------- Cartesian Forces: Max 0.013424611 RMS 0.004098310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008366 at pt 33 Maximum DWI gradient std dev = 0.008727183 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26434 NET REACTION COORDINATE UP TO THIS POINT = 4.24358 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177357 -1.284519 -0.031259 2 6 0 -2.386968 -0.672322 -0.678904 3 6 0 -2.387532 0.671402 -0.677792 4 6 0 -1.178428 1.283552 -0.029150 5 6 0 -1.033480 0.759817 1.408301 6 6 0 -1.032901 -0.763032 1.407058 7 1 0 -3.144888 -1.316684 -1.133291 8 1 0 -1.867059 -1.159777 2.038110 9 1 0 -1.209663 2.401216 -0.032517 10 1 0 -1.867889 1.154896 2.040066 11 1 0 -1.207640 -2.402203 -0.036470 12 1 0 -3.145995 1.315875 -1.131116 13 6 0 0.022482 -0.774889 -0.867378 14 1 0 -0.020028 -1.198378 -1.901198 15 6 0 0.021821 0.776313 -0.866141 16 1 0 -0.021116 1.201416 -1.899282 17 6 0 1.324878 -1.140613 -0.193632 18 6 0 1.323958 1.142074 -0.191906 19 8 0 1.832203 2.211640 0.101366 20 8 0 1.833925 -2.210223 0.098089 21 8 0 2.008950 0.000678 0.238776 22 1 0 -0.073890 1.147262 1.842467 23 1 0 -0.073052 -1.150461 1.840664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502461 0.000000 3 C 2.389175 1.343725 0.000000 4 C 2.568072 2.389182 1.502464 0.000000 5 C 2.504465 2.870431 2.488586 1.536741 0.000000 6 C 1.536741 2.488567 2.870406 2.504471 1.522849 7 H 2.255369 1.093670 2.175673 3.441994 3.902511 8 H 2.184843 2.808929 3.316660 3.273779 2.185487 9 H 3.685877 3.354176 2.189980 1.118105 2.191161 10 H 3.273831 3.316771 2.809012 2.184849 1.118683 11 H 1.118106 2.189982 3.354174 3.685877 3.480813 12 H 3.441987 2.175671 1.093670 2.255370 3.349710 13 C 1.548687 2.418986 2.817067 2.526260 2.940934 14 H 2.200796 2.715353 3.255438 3.317594 3.976732 15 C 2.526280 2.817067 2.418980 1.548691 2.507393 16 H 3.317571 3.255376 2.715304 2.200797 3.487118 17 C 2.511624 3.772610 4.159303 3.488577 3.426322 18 C 3.488659 4.159348 3.772635 2.511661 2.874769 19 O 4.614994 5.169861 4.559121 3.153138 3.468142 20 O 3.153011 4.559034 5.169763 4.614859 4.331259 21 O 3.446332 4.540832 4.540817 3.446291 3.346709 22 H 3.262216 3.875375 3.454141 2.177505 1.122242 23 H 2.177512 3.454135 3.875387 3.262281 2.181404 6 7 8 9 10 6 C 0.000000 7 H 3.349686 0.000000 8 H 1.118683 3.422755 0.000000 9 H 3.480817 4.333541 4.171371 0.000000 10 H 2.185486 4.220146 2.314673 2.506427 0.000000 11 H 2.191162 2.476751 2.506460 4.803420 4.171436 12 H 3.902480 2.632560 4.220014 2.476745 3.422845 13 C 2.507396 3.224358 3.487171 3.507536 3.968728 14 H 3.487119 3.220005 4.350996 4.226615 4.948338 15 C 2.940996 3.805267 3.968752 2.202678 3.487172 16 H 3.976764 4.084792 4.948312 2.517334 4.350999 17 C 2.874700 4.570862 3.894805 4.358257 4.522447 18 C 3.426500 5.186741 4.522618 2.833739 3.894836 19 O 4.331550 6.224539 5.366747 3.050706 4.308822 20 O 3.467918 5.206082 4.308643 5.526830 5.366444 21 O 3.346788 5.493638 4.428059 4.024381 4.427950 22 H 2.181400 4.935301 2.928508 2.525459 1.804864 23 H 1.122241 4.278811 1.804864 4.173140 2.928459 11 12 13 14 15 11 H 0.000000 12 H 4.333540 0.000000 13 C 2.202670 3.805272 0.000000 14 H 2.517306 4.084870 1.118005 0.000000 15 C 3.507548 3.224345 1.551203 2.229910 0.000000 16 H 4.226579 3.219946 2.229912 2.399795 1.118005 17 C 2.833718 5.186706 1.511266 2.174372 2.413469 18 C 4.358330 4.570865 2.413472 3.194635 1.511269 19 O 5.526951 5.206137 3.623936 4.366835 2.504738 20 O 3.050587 6.224461 2.504722 2.908285 3.623928 21 O 4.024431 5.493615 2.402318 3.183390 2.402318 22 H 4.173068 4.278838 3.323734 4.418139 2.735566 23 H 2.525427 4.935309 2.735630 3.742545 3.323892 16 17 18 19 20 16 H 0.000000 17 C 3.194690 0.000000 18 C 2.174368 2.282688 0.000000 19 O 2.908253 3.403235 1.219957 0.000000 20 O 4.366915 1.219956 3.403242 4.421865 0.000000 21 O 3.183430 1.399098 1.399101 2.222268 2.222275 22 H 3.742512 3.366991 2.468335 2.792404 4.237372 23 H 4.418282 2.468333 3.367298 4.237792 2.792172 21 22 23 21 O 0.000000 22 H 2.867874 0.000000 23 H 2.868083 2.297724 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2850953 0.9296357 0.6923784 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0468573374 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000568 0.000000 0.000297 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. 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) = -0.157417413886 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9967 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 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= 69 RMS=1.28D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.77D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.72D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.24D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.76D-08 Max=7.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=8.35D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.06D-09 Max=1.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.59468 -1.47794 -1.45429 -1.37371 -1.21135 Alpha occ. eigenvalues -- -1.20782 -1.18486 -0.97168 -0.89776 -0.87470 Alpha occ. eigenvalues -- -0.84075 -0.79594 -0.69114 -0.67781 -0.66667 Alpha occ. eigenvalues -- -0.66188 -0.63038 -0.59450 -0.58679 -0.56876 Alpha occ. eigenvalues -- -0.55074 -0.55019 -0.53341 -0.51794 -0.51051 Alpha occ. eigenvalues -- -0.50585 -0.48657 -0.46017 -0.44776 -0.44245 Alpha occ. eigenvalues -- -0.43136 -0.42950 -0.41741 -0.38725 Alpha virt. eigenvalues -- 0.00469 0.02126 0.03418 0.05600 0.08051 Alpha virt. eigenvalues -- 0.09035 0.09042 0.10281 0.11294 0.11862 Alpha virt. eigenvalues -- 0.12443 0.12518 0.12841 0.13218 0.13385 Alpha virt. eigenvalues -- 0.13641 0.14442 0.15018 0.15804 0.16057 Alpha virt. eigenvalues -- 0.16144 0.16693 0.16720 0.17955 0.18780 Alpha virt. eigenvalues -- 0.19356 0.21978 0.22370 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.59468 -1.47794 -1.45429 -1.37371 -1.21135 1 1 C 1S 0.25966 -0.25728 0.05622 -0.03536 -0.03784 2 1PX 0.02762 0.02888 0.02090 0.00813 0.13012 3 1PY 0.06921 -0.06909 -0.00307 -0.00070 -0.01618 4 1PZ -0.00839 -0.00104 -0.00341 -0.00473 -0.08230 5 2 C 1S 0.18945 -0.26130 0.01255 -0.04029 -0.23933 6 1PX 0.06194 -0.06096 0.00738 -0.00527 0.01903 7 1PY 0.03494 -0.05195 -0.00816 -0.00733 -0.06484 8 1PZ 0.02688 -0.03373 0.00256 -0.00551 -0.03120 9 3 C 1S 0.18945 -0.26130 -0.01260 -0.04028 -0.23922 10 1PX 0.06197 -0.06101 -0.00738 -0.00528 0.01902 11 1PY -0.03493 0.05196 -0.00815 0.00734 0.06497 12 1PZ 0.02682 -0.03364 -0.00258 -0.00550 -0.03107 13 4 C 1S 0.25966 -0.25727 -0.05626 -0.03535 -0.03758 14 1PX 0.02768 0.02882 -0.02089 0.00813 0.13011 15 1PY -0.06917 0.06912 -0.00308 0.00072 0.01643 16 1PZ -0.00850 -0.00093 0.00341 -0.00472 -0.08227 17 5 C 1S 0.19476 -0.20855 -0.02401 -0.03391 -0.21775 18 1PX 0.00651 0.01724 -0.00558 0.00418 0.03642 19 1PY -0.02865 0.03321 -0.01228 0.00258 0.04459 20 1PZ -0.06298 0.05865 0.01021 0.00579 -0.00589 21 6 C 1S 0.19476 -0.20856 0.02398 -0.03391 -0.21788 22 1PX 0.00649 0.01726 0.00559 0.00418 0.03645 23 1PY 0.02876 -0.03329 -0.01226 -0.00258 -0.04449 24 1PZ -0.06293 0.05859 -0.01022 0.00579 -0.00592 25 7 H 1S 0.04412 -0.06561 0.00436 -0.01136 -0.07652 26 8 H 1S 0.05355 -0.06554 0.00676 -0.01238 -0.09005 27 9 H 1S 0.07025 -0.06702 -0.02408 -0.01491 -0.00874 28 10 H 1S 0.05354 -0.06554 -0.00678 -0.01237 -0.09000 29 11 H 1S 0.07025 -0.06702 0.02407 -0.01492 -0.00884 30 12 H 1S 0.04412 -0.06561 -0.00437 -0.01136 -0.07649 31 13 C 1S 0.32063 -0.09417 0.08593 0.03634 0.43197 32 1PX 0.00851 0.10702 0.03208 0.02336 0.06489 33 1PY 0.04865 -0.01611 -0.04767 0.04306 0.07990 34 1PZ 0.06281 -0.01270 0.02471 0.00163 -0.01096 35 14 H 1S 0.08987 -0.02939 0.03050 0.00350 0.15026 36 15 C 1S 0.32062 -0.09416 -0.08595 0.03635 0.43211 37 1PX 0.00855 0.10701 -0.03203 0.02340 0.06493 38 1PY -0.04875 0.01623 -0.04765 -0.04304 -0.07976 39 1PZ 0.06273 -0.01268 -0.02478 0.00157 -0.01106 40 16 H 1S 0.08987 -0.02938 -0.03050 0.00350 0.15031 41 17 C 1S 0.31271 0.24990 0.33835 -0.05667 0.09963 42 1PX -0.00956 0.11165 0.07649 -0.02532 -0.16881 43 1PY 0.06096 0.01231 -0.17211 0.29623 0.01159 44 1PZ 0.01375 0.05027 0.04779 -0.01319 -0.10667 45 18 C 1S 0.31270 0.24995 -0.33832 -0.05667 0.09967 46 1PX -0.00951 0.11168 -0.07634 -0.02509 -0.16886 47 1PY -0.06099 -0.01227 -0.17209 -0.29623 -0.01159 48 1PZ 0.01365 0.05026 -0.04804 -0.01363 -0.10670 49 19 O 1S 0.16240 0.26114 -0.53771 -0.49489 -0.08712 50 1PX -0.03474 -0.02601 0.07760 0.06599 -0.02801 51 1PY -0.07230 -0.09437 0.15733 0.09346 0.01717 52 1PZ -0.01570 -0.01858 0.04346 0.03782 -0.01940 53 20 O 1S 0.16241 0.26106 0.53775 -0.49488 -0.08704 54 1PX -0.03479 -0.02607 -0.07772 0.06606 -0.02798 55 1PY 0.07230 0.09436 0.15735 -0.09346 -0.01716 56 1PZ -0.01560 -0.01843 -0.04323 0.03769 -0.01943 57 21 O 1S 0.37004 0.46149 0.00003 0.51729 -0.35676 58 1PX -0.10628 -0.07710 0.00005 -0.09550 -0.03135 59 1PY 0.00000 0.00002 -0.12630 0.00000 0.00000 60 1PZ -0.05983 -0.05556 -0.00010 -0.05991 -0.02121 61 22 H 1S 0.06910 -0.05131 -0.01835 -0.01110 -0.06073 62 23 H 1S 0.06910 -0.05131 0.01835 -0.01110 -0.06078 6 7 8 9 10 O O O O O Eigenvalues -- -1.20782 -1.18486 -0.97168 -0.89776 -0.87470 1 1 C 1S -0.45749 0.00625 0.14236 0.35318 0.02835 2 1PX -0.01865 0.09480 -0.12588 0.03662 -0.00342 3 1PY 0.01027 -0.01316 -0.00754 -0.05922 -0.00187 4 1PZ 0.00552 0.15882 0.07030 -0.04903 -0.22276 5 2 C 1S -0.17811 -0.41873 0.13526 -0.20371 0.12757 6 1PX -0.07380 0.00858 0.02055 0.17522 0.02175 7 1PY 0.11109 -0.11974 -0.08283 -0.16812 -0.07704 8 1PZ -0.03615 0.03760 0.02851 0.06883 -0.02330 9 3 C 1S 0.17825 -0.41873 -0.13526 -0.20372 -0.12755 10 1PX 0.07369 0.00848 -0.02048 0.17508 -0.02170 11 1PY 0.11105 0.11969 -0.08280 0.16815 -0.07711 12 1PZ 0.03634 0.03780 -0.02864 0.06910 0.02317 13 4 C 1S 0.45752 0.00626 -0.14237 0.35317 -0.02837 14 1PX 0.01857 0.09479 0.12588 0.03657 0.00343 15 1PY 0.01029 0.01298 -0.00732 0.05933 -0.00224 16 1PZ -0.00545 0.15884 -0.07031 -0.04892 0.22276 17 5 C 1S 0.20877 0.43364 -0.14867 -0.15957 0.33997 18 1PX -0.00397 0.02596 0.03010 -0.00927 0.00395 19 1PY 0.10288 -0.08574 -0.07146 0.10856 0.15699 20 1PZ -0.08276 0.02521 0.02344 -0.14935 0.01733 21 6 C 1S -0.20865 0.43363 0.14868 -0.15958 -0.33996 22 1PX 0.00386 0.02590 -0.03004 -0.00918 -0.00407 23 1PY 0.10277 0.08572 -0.07145 -0.10832 0.15702 24 1PZ 0.08294 0.02536 -0.02355 -0.14953 -0.01707 25 7 H 1S -0.06886 -0.14137 0.06622 -0.11051 0.07498 26 8 H 1S -0.07625 0.14774 0.07602 -0.08683 -0.17012 27 9 H 1S 0.17591 0.00676 -0.06114 0.17016 -0.01286 28 10 H 1S 0.07631 0.14774 -0.07601 -0.08683 0.17013 29 11 H 1S -0.17590 0.00676 0.06114 0.17016 0.01285 30 12 H 1S 0.06891 -0.14137 -0.06622 -0.11051 -0.07497 31 13 C 1S -0.25185 -0.02347 -0.27657 -0.02031 0.19431 32 1PX 0.05726 0.03349 -0.12452 -0.22823 -0.05096 33 1PY 0.11769 -0.00905 0.11497 -0.06807 -0.09500 34 1PZ -0.05709 0.04722 -0.01660 0.03477 -0.05086 35 14 H 1S -0.09251 -0.02972 -0.11814 -0.00621 0.12427 36 15 C 1S 0.25160 -0.02347 0.27658 -0.02032 -0.19432 37 1PX -0.05739 0.03348 0.12443 -0.22828 0.05106 38 1PY 0.11759 0.00900 0.11505 0.06781 -0.09504 39 1PZ 0.05729 0.04723 0.01677 0.03489 0.05071 40 16 H 1S 0.09243 -0.02973 0.11814 -0.00622 -0.12428 41 17 C 1S -0.06242 0.00688 -0.34841 -0.17963 -0.14551 42 1PX 0.10247 -0.03101 0.07984 0.06739 -0.13762 43 1PY -0.03836 0.00220 -0.10866 -0.04476 -0.10541 44 1PZ 0.03288 0.00820 0.05184 0.07567 -0.10747 45 18 C 1S 0.06236 0.00688 0.34841 -0.17961 0.14552 46 1PX -0.10234 -0.03100 -0.07977 0.06737 0.13770 47 1PY -0.03838 -0.00224 -0.10864 0.04469 -0.10546 48 1PZ -0.03287 0.00820 -0.05199 0.07575 0.10731 49 19 O 1S -0.14381 -0.02669 -0.27895 0.08358 -0.13126 50 1PX -0.01644 -0.00719 -0.05301 0.03276 0.02317 51 1PY 0.01553 0.00340 -0.09705 0.04178 -0.11773 52 1PZ -0.00043 0.00539 -0.03404 0.03447 0.02983 53 20 O 1S 0.14388 -0.02670 0.27895 0.08359 0.13125 54 1PX 0.01645 -0.00719 0.05308 0.03279 -0.02308 55 1PY 0.01556 -0.00342 -0.09706 -0.04182 -0.11770 56 1PZ 0.00046 0.00539 0.03390 0.03440 -0.03000 57 21 O 1S 0.00009 -0.05576 0.00000 0.21368 -0.00001 58 1PX 0.00001 -0.01077 -0.00011 0.11631 -0.00014 59 1PY 0.00297 -0.00001 0.26418 0.00000 0.34055 60 1PZ 0.00001 0.00901 0.00020 0.08988 0.00025 61 22 H 1S 0.08001 0.16569 -0.04612 -0.08320 0.17431 62 23 H 1S -0.07997 0.16569 0.04612 -0.08320 -0.17430 11 12 13 14 15 O O O O O Eigenvalues -- -0.84075 -0.79594 -0.69114 -0.67781 -0.66667 1 1 C 1S -0.05740 0.16386 0.01850 -0.20085 -0.06070 2 1PX 0.19624 -0.03242 -0.07820 -0.14278 0.18101 3 1PY -0.00100 -0.12149 -0.21070 0.05037 0.01575 4 1PZ 0.11204 0.06991 -0.04630 0.04646 -0.09012 5 2 C 1S -0.30685 0.01068 0.00703 0.22744 0.01790 6 1PX -0.00620 -0.01251 -0.06000 -0.11246 -0.06344 7 1PY 0.18544 -0.07196 -0.14234 -0.13288 0.07649 8 1PZ 0.00029 0.04601 -0.04600 -0.04184 -0.13087 9 3 C 1S 0.30685 0.01067 0.00708 -0.22744 0.01790 10 1PX 0.00604 -0.01256 -0.06015 0.11254 -0.06337 11 1PY 0.18545 0.07187 0.14240 -0.13281 -0.07633 12 1PZ 0.00002 0.04613 -0.04577 0.04161 -0.13099 13 4 C 1S 0.05739 0.16386 0.01846 0.20085 -0.06070 14 1PX -0.19625 -0.03251 -0.07842 0.14271 0.18103 15 1PY -0.00098 0.12135 0.21070 0.05064 -0.01546 16 1PZ -0.11203 0.07011 -0.04593 -0.04638 -0.09016 17 5 C 1S -0.18822 -0.07997 0.04645 -0.12886 0.00690 18 1PX -0.03467 0.00100 -0.08893 0.02236 0.18489 19 1PY -0.08646 0.10768 0.06206 -0.05097 -0.03019 20 1PZ -0.01846 -0.09354 0.15134 -0.10417 0.06422 21 6 C 1S 0.18822 -0.07997 0.04642 0.12887 0.00689 22 1PX 0.03474 0.00109 -0.08887 -0.02236 0.18486 23 1PY -0.08646 -0.10752 -0.06237 -0.05119 0.03023 24 1PZ 0.01832 -0.09371 0.15121 0.10414 0.06427 25 7 H 1S -0.18923 0.02424 0.09521 0.22257 0.04130 26 8 H 1S 0.08391 -0.04178 0.13502 0.11963 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0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.25009 42 1PX 0.00000 0.84161 43 1PY 0.00000 0.00000 0.83759 44 1PZ 0.00000 0.00000 0.00000 0.76672 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.25009 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.84155 47 1PY 0.00000 0.83759 48 1PZ 0.00000 0.00000 0.76678 49 19 O 1S 0.00000 0.00000 0.00000 1.91069 50 1PX 0.00000 0.00000 0.00000 0.00000 1.61812 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.26603 52 1PZ 0.00000 1.46136 53 20 O 1S 0.00000 0.00000 1.91069 54 1PX 0.00000 0.00000 0.00000 1.61769 55 1PY 0.00000 0.00000 0.00000 0.00000 1.26597 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.46186 57 21 O 1S 0.00000 1.87864 58 1PX 0.00000 0.00000 1.50890 59 1PY 0.00000 0.00000 0.00000 1.18836 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.67295 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90111 62 23 H 1S 0.00000 0.90110 Gross orbital populations: 1 1 1 C 1S 1.21085 2 1PX 0.90655 3 1PY 1.00994 4 1PZ 0.94078 5 2 C 1S 1.23715 6 1PX 0.97830 7 1PY 0.95029 8 1PZ 0.99727 9 3 C 1S 1.23715 10 1PX 0.97834 11 1PY 0.95029 12 1PZ 0.99723 13 4 C 1S 1.21086 14 1PX 0.90653 15 1PY 1.01001 16 1PZ 0.94072 17 5 C 1S 1.22524 18 1PX 1.04064 19 1PY 0.95243 20 1PZ 0.94655 21 6 C 1S 1.22524 22 1PX 1.04064 23 1PY 0.95251 24 1PZ 0.94646 25 7 H 1S 0.85464 26 8 H 1S 0.89963 27 9 H 1S 0.87816 28 10 H 1S 0.89963 29 11 H 1S 0.87816 30 12 H 1S 0.85464 31 13 C 1S 1.23078 32 1PX 0.93028 33 1PY 0.95057 34 1PZ 1.02638 35 14 H 1S 0.85584 36 15 C 1S 1.23079 37 1PX 0.93031 38 1PY 0.95061 39 1PZ 1.02630 40 16 H 1S 0.85584 41 17 C 1S 1.25009 42 1PX 0.84161 43 1PY 0.83759 44 1PZ 0.76672 45 18 C 1S 1.25009 46 1PX 0.84155 47 1PY 0.83759 48 1PZ 0.76678 49 19 O 1S 1.91069 50 1PX 1.61812 51 1PY 1.26603 52 1PZ 1.46136 53 20 O 1S 1.91069 54 1PX 1.61769 55 1PY 1.26597 56 1PZ 1.46186 57 21 O 1S 1.87864 58 1PX 1.50890 59 1PY 1.18836 60 1PZ 1.67295 61 22 H 1S 0.90111 62 23 H 1S 0.90110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.068121 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163018 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163019 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.068119 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164846 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164847 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854637 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.899626 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878159 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.899626 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878157 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854638 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.138018 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855842 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.138016 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.855842 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.696008 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.696009 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.256195 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.256200 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.248849 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901107 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.901102 Mulliken charges: 1 1 C -0.068121 2 C -0.163018 3 C -0.163019 4 C -0.068119 5 C -0.164846 6 C -0.164847 7 H 0.145363 8 H 0.100374 9 H 0.121841 10 H 0.100374 11 H 0.121843 12 H 0.145362 13 C -0.138018 14 H 0.144158 15 C -0.138016 16 H 0.144158 17 C 0.303992 18 C 0.303991 19 O -0.256195 20 O -0.256200 21 O -0.248849 22 H 0.098893 23 H 0.098898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053722 2 C -0.017655 3 C -0.017657 4 C 0.053722 5 C 0.034422 6 C 0.034425 13 C 0.006141 15 C 0.006143 17 C 0.303992 18 C 0.303991 19 O -0.256195 20 O -0.256200 21 O -0.248849 APT charges: 1 1 C -0.068121 2 C -0.163018 3 C -0.163019 4 C -0.068119 5 C -0.164846 6 C -0.164847 7 H 0.145363 8 H 0.100374 9 H 0.121841 10 H 0.100374 11 H 0.121843 12 H 0.145362 13 C -0.138018 14 H 0.144158 15 C -0.138016 16 H 0.144158 17 C 0.303992 18 C 0.303991 19 O -0.256195 20 O -0.256200 21 O -0.248849 22 H 0.098893 23 H 0.098898 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053722 2 C -0.017655 3 C -0.017657 4 C 0.053722 5 C 0.034422 6 C 0.034425 13 C 0.006141 15 C 0.006143 17 C 0.303992 18 C 0.303991 19 O -0.256195 20 O -0.256200 21 O -0.248849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7505 Y= -0.0005 Z= -1.9573 Tot= 5.1379 N-N= 4.770468573374D+02 E-N=-8.557134617511D+02 KE=-4.742604555612D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.594682 -1.443770 2 O -1.477944 -1.307538 3 O -1.454288 -1.224356 4 O -1.373708 -1.142217 5 O -1.211350 -1.104321 6 O -1.207815 -1.127579 7 O -1.184856 -1.113686 8 O -0.971682 -0.880963 9 O -0.897756 -0.831077 10 O -0.874695 -0.820101 11 O -0.840753 -0.777522 12 O -0.795942 -0.741146 13 O -0.691140 -0.655703 14 O -0.677807 -0.640407 15 O -0.666665 -0.608900 16 O -0.661877 -0.626181 17 O -0.630382 -0.598297 18 O -0.594498 -0.538298 19 O -0.586794 -0.548373 20 O -0.568763 -0.532750 21 O -0.550736 -0.511624 22 O -0.550187 -0.510250 23 O -0.533412 -0.494494 24 O -0.517945 -0.512751 25 O -0.510514 -0.512615 26 O -0.505851 -0.483900 27 O -0.486567 -0.488193 28 O -0.460173 -0.422537 29 O -0.447762 -0.431794 30 O -0.442449 -0.430521 31 O -0.431360 -0.444471 32 O -0.429504 -0.408358 33 O -0.417413 -0.412334 34 O -0.387251 -0.385993 35 V 0.004693 -0.267237 36 V 0.021261 -0.265827 37 V 0.034177 -0.244515 38 V 0.056000 -0.247129 39 V 0.080512 -0.237263 40 V 0.090349 -0.241614 41 V 0.090419 -0.212009 42 V 0.102810 -0.242238 43 V 0.112944 -0.228332 44 V 0.118615 -0.249521 45 V 0.124433 -0.253846 46 V 0.125184 -0.246294 47 V 0.128410 -0.266526 48 V 0.132182 -0.250292 49 V 0.133854 -0.279458 50 V 0.136408 -0.286437 51 V 0.144420 -0.258152 52 V 0.150175 -0.232741 53 V 0.158039 -0.227510 54 V 0.160574 -0.263994 55 V 0.161435 -0.258270 56 V 0.166928 -0.269197 57 V 0.167200 -0.252951 58 V 0.179551 -0.197640 59 V 0.187804 -0.106077 60 V 0.193560 -0.174262 61 V 0.219784 -0.080953 62 V 0.223700 -0.089575 Total kinetic energy from orbitals=-4.742604555612D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 53.999 -0.023 94.442 9.632 0.045 40.955 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002235491 -0.001001781 -0.003918539 2 6 -0.000972656 -0.000207365 0.001982843 3 6 -0.000971990 0.000204671 0.001983482 4 6 0.002236749 0.001009889 -0.003917571 5 6 -0.001500173 0.000249696 -0.004006496 6 6 -0.001499583 -0.000243700 -0.004006739 7 1 -0.000571769 0.000076772 0.001725866 8 1 -0.000623817 0.000153258 -0.001063235 9 1 0.000284826 0.000085287 -0.000475422 10 1 -0.000624001 -0.000151996 -0.001063883 11 1 0.000284594 -0.000084269 -0.000475477 12 1 -0.000571555 -0.000079888 0.001725914 13 6 -0.000456585 0.000509380 0.005560665 14 1 0.000362184 0.000478063 0.000301655 15 6 -0.000456298 -0.000519121 0.005560066 16 1 0.000362578 -0.000478161 0.000300906 17 6 -0.002021258 -0.000390881 0.004895947 18 6 -0.002023213 0.000380840 0.004897755 19 8 0.002398538 -0.000155725 -0.002058020 20 8 0.002402785 0.000159940 -0.002057503 21 8 0.002899484 0.000005920 -0.006485122 22 1 -0.000587338 0.000135970 0.000296726 23 1 -0.000586995 -0.000136799 0.000296181 ------------------------------------------------------------------- Cartesian Forces: Max 0.006485122 RMS 0.002054203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003451 at pt 33 Maximum DWI gradient std dev = 0.016798606 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26175 NET REACTION COORDINATE UP TO THIS POINT = 4.50533 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175404 -1.287408 -0.038647 2 6 0 -2.390465 -0.672402 -0.673143 3 6 0 -2.391028 0.671473 -0.672030 4 6 0 -1.176474 1.286454 -0.036534 5 6 0 -1.039264 0.760356 1.400287 6 6 0 -1.038682 -0.763561 1.399043 7 1 0 -3.165328 -1.317245 -1.097152 8 1 0 -1.884566 -1.156172 2.017449 9 1 0 -1.205844 2.404243 -0.043640 10 1 0 -1.885402 1.151311 2.019393 11 1 0 -1.203826 -2.405208 -0.047596 12 1 0 -3.166432 1.316366 -1.094972 13 6 0 0.023314 -0.774134 -0.858228 14 1 0 -0.008623 -1.190643 -1.896018 15 6 0 0.022654 0.775543 -0.856993 16 1 0 -0.009704 1.193681 -1.894115 17 6 0 1.322898 -1.141301 -0.183894 18 6 0 1.321974 1.142742 -0.182165 19 8 0 1.837154 2.212095 0.098416 20 8 0 1.838885 -2.210670 0.095138 21 8 0 2.016390 0.000688 0.228852 22 1 0 -0.087952 1.150597 1.848398 23 1 0 -0.087106 -1.153812 1.846582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502395 0.000000 3 C 2.390843 1.343875 0.000000 4 C 2.573863 2.390850 1.502398 0.000000 5 C 2.506472 2.859660 2.475816 1.536249 0.000000 6 C 1.536249 2.475800 2.859634 2.506478 1.523918 7 H 2.254134 1.093626 2.176067 3.443791 3.882496 8 H 2.178914 2.780154 3.290910 3.269046 2.183691 9 H 3.691779 3.356388 2.191353 1.118197 2.194319 10 H 3.269094 3.291013 2.780227 2.178917 1.118968 11 H 1.118197 2.191355 3.356386 3.691780 3.484859 12 H 3.443784 2.176065 1.093626 2.254134 3.325705 13 C 1.540159 2.423002 2.820194 2.522042 2.929953 14 H 2.195580 2.727118 3.262127 3.310222 3.966642 15 C 2.522062 2.820193 2.422994 1.540159 2.494637 16 H 3.310200 3.262064 2.727068 2.195578 3.478627 17 C 2.506782 3.774692 4.161451 3.487487 3.421365 18 C 3.487567 4.161492 3.774712 2.506811 2.868068 19 O 4.619612 5.175750 4.565592 3.155467 3.475082 20 O 3.155353 4.565515 5.175660 4.619481 4.337528 21 O 3.452288 4.548298 4.548282 3.452246 3.359520 22 H 3.269152 3.870796 3.447648 2.180896 1.121644 23 H 2.180901 3.447642 3.870805 3.269212 2.183992 6 7 8 9 10 6 C 0.000000 7 H 3.325685 0.000000 8 H 1.118968 3.371503 0.000000 9 H 3.484862 4.335774 4.169569 0.000000 10 H 2.183691 4.176700 2.307484 2.507537 0.000000 11 H 2.194320 2.476432 2.507571 4.809452 4.169630 12 H 3.882465 2.633612 4.176576 2.476425 3.371580 13 C 2.494639 3.243376 3.472100 3.503779 3.953636 14 H 3.478628 3.258681 4.339998 4.217564 4.933304 15 C 2.930013 3.821082 3.953660 2.196227 3.472100 16 H 3.966672 4.110701 4.933280 2.514054 4.339998 17 C 2.868002 4.583576 3.890239 4.357188 4.517049 18 C 3.421536 5.198521 4.517212 2.828504 3.890269 19 O 4.337810 6.237824 5.373929 3.052366 4.321208 20 O 3.474865 5.221294 4.321035 5.530556 5.373638 21 O 3.359597 5.508669 4.444645 4.029159 4.444542 22 H 2.183990 4.923083 2.928751 2.530043 1.805566 23 H 1.121643 4.262362 1.805565 4.181419 2.928707 11 12 13 14 15 11 H 0.000000 12 H 4.335773 0.000000 13 C 2.196223 3.821088 0.000000 14 H 2.514029 4.110782 1.118708 0.000000 15 C 3.503791 3.243361 1.549678 2.224059 0.000000 16 H 4.217530 3.258621 2.224062 2.384325 1.118708 17 C 2.828493 5.198487 1.509456 2.169505 2.412050 18 C 4.357261 4.583574 2.412052 3.186294 1.509457 19 O 5.530675 5.221339 3.622534 4.354685 2.503777 20 O 3.052263 6.237751 2.503765 2.901455 3.622529 21 O 4.029212 5.508644 2.398842 3.167809 2.398842 22 H 4.181353 4.262388 3.323070 4.416826 2.733503 23 H 2.530013 4.923085 2.733559 3.743604 3.323218 16 17 18 19 20 16 H 0.000000 17 C 3.186350 0.000000 18 C 2.169501 2.284043 0.000000 19 O 2.901418 3.404324 1.219693 0.000000 20 O 4.354769 1.219693 3.404330 4.422767 0.000000 21 O 3.167850 1.398366 1.398369 2.222490 2.222496 22 H 3.743578 3.372462 2.472072 2.809848 4.252616 23 H 4.416959 2.472064 3.372755 4.253021 2.809617 21 22 23 21 O 0.000000 22 H 2.893696 0.000000 23 H 2.893893 2.304410 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2893561 0.9291352 0.6903679 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1334383002 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000733 0.000000 0.000307 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. 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) = -0.158547171529 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9967 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 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= 69 RMS=1.28D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.55D-05 Max=5.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.77D-06 Max=2.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.21D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.94D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.22D-08 Max=8.37D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.00D-09 Max=1.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.59703 -1.47941 -1.45476 -1.37427 -1.21284 Alpha occ. eigenvalues -- -1.21067 -1.18312 -0.97280 -0.89883 -0.87436 Alpha occ. eigenvalues -- -0.84128 -0.79618 -0.69194 -0.67881 -0.66691 Alpha occ. eigenvalues -- -0.66189 -0.63034 -0.59577 -0.58622 -0.56884 Alpha occ. eigenvalues -- -0.55161 -0.55045 -0.53283 -0.51727 -0.51179 Alpha occ. eigenvalues -- -0.50647 -0.48702 -0.46024 -0.44782 -0.44251 Alpha occ. eigenvalues -- -0.43121 -0.42958 -0.41772 -0.38739 Alpha virt. eigenvalues -- 0.00533 0.02090 0.03481 0.05564 0.08024 Alpha virt. eigenvalues -- 0.09023 0.09063 0.10287 0.11303 0.11952 Alpha virt. eigenvalues -- 0.12469 0.12534 0.12819 0.13208 0.13382 Alpha virt. eigenvalues -- 0.13614 0.14472 0.14989 0.15779 0.16069 Alpha virt. eigenvalues -- 0.16120 0.16652 0.16696 0.17959 0.18812 Alpha virt. eigenvalues -- 0.19351 0.21987 0.22365 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.59703 -1.47941 -1.45476 -1.37427 -1.21284 1 1 C 1S 0.26178 -0.25499 0.05709 -0.03521 -0.03674 2 1PX 0.02806 0.02897 0.02119 0.00820 0.13433 3 1PY 0.07015 -0.06876 -0.00298 -0.00060 -0.01631 4 1PZ -0.00775 -0.00189 -0.00334 -0.00480 -0.07791 5 2 C 1S 0.19013 -0.25865 0.01270 -0.04026 -0.25298 6 1PX 0.06241 -0.06050 0.00748 -0.00525 0.01889 7 1PY 0.03494 -0.05125 -0.00825 -0.00730 -0.06835 8 1PZ 0.02708 -0.03359 0.00258 -0.00553 -0.03081 9 3 C 1S 0.19013 -0.25864 -0.01274 -0.04025 -0.25278 10 1PX 0.06244 -0.06054 -0.00748 -0.00526 0.01892 11 1PY -0.03493 0.05125 -0.00825 0.00731 0.06854 12 1PZ 0.02702 -0.03351 -0.00259 -0.00552 -0.03066 13 4 C 1S 0.26178 -0.25498 -0.05713 -0.03520 -0.03623 14 1PX 0.02812 0.02891 -0.02118 0.00820 0.13433 15 1PY -0.07012 0.06879 -0.00299 0.00061 0.01656 16 1PZ -0.00787 -0.00178 0.00334 -0.00480 -0.07789 17 5 C 1S 0.19655 -0.20769 -0.02430 -0.03385 -0.20586 18 1PX 0.00659 0.01728 -0.00562 0.00423 0.03814 19 1PY -0.02884 0.03296 -0.01242 0.00252 0.04222 20 1PZ -0.06378 0.05847 0.01036 0.00577 -0.00533 21 6 C 1S 0.19655 -0.20769 0.02427 -0.03386 -0.20609 22 1PX 0.00657 0.01730 0.00563 0.00423 0.03817 23 1PY 0.02895 -0.03304 -0.01240 -0.00252 -0.04207 24 1PZ -0.06373 0.05842 -0.01037 0.00576 -0.00530 25 7 H 1S 0.04414 -0.06490 0.00439 -0.01138 -0.08138 26 8 H 1S 0.05431 -0.06573 0.00685 -0.01245 -0.08675 27 9 H 1S 0.07063 -0.06621 -0.02437 -0.01489 -0.00805 28 10 H 1S 0.05431 -0.06573 -0.00686 -0.01245 -0.08666 29 11 H 1S 0.07063 -0.06621 0.02436 -0.01489 -0.00824 30 12 H 1S 0.04414 -0.06490 -0.00440 -0.01138 -0.08131 31 13 C 1S 0.32301 -0.09147 0.08672 0.03666 0.42939 32 1PX 0.00746 0.10794 0.03206 0.02345 0.06507 33 1PY 0.04883 -0.01545 -0.04816 0.04330 0.07899 34 1PZ 0.06286 -0.01239 0.02470 0.00162 -0.00975 35 14 H 1S 0.09061 -0.02811 0.03081 0.00373 0.14917 36 15 C 1S 0.32301 -0.09145 -0.08674 0.03667 0.42967 37 1PX 0.00750 0.10793 -0.03201 0.02348 0.06507 38 1PY -0.04892 0.01556 -0.04814 -0.04328 -0.07879 39 1PZ 0.06278 -0.01236 -0.02478 0.00156 -0.00982 40 16 H 1S 0.09061 -0.02811 -0.03082 0.00373 0.14927 41 17 C 1S 0.31064 0.25254 0.33872 -0.05747 0.09802 42 1PX -0.01012 0.11280 0.07762 -0.02594 -0.16997 43 1PY 0.06123 0.01353 -0.17193 0.29634 0.01088 44 1PZ 0.01127 0.04794 0.04516 -0.01319 -0.10485 45 18 C 1S 0.31063 0.25259 -0.33869 -0.05747 0.09809 46 1PX -0.01007 0.11282 -0.07748 -0.02572 -0.17008 47 1PY -0.06126 -0.01348 -0.17192 -0.29634 -0.01090 48 1PZ 0.01118 0.04791 -0.04541 -0.01363 -0.10489 49 19 O 1S 0.15943 0.26153 -0.53726 -0.49555 -0.08755 50 1PX -0.03466 -0.02664 0.07858 0.06701 -0.02807 51 1PY -0.07123 -0.09486 0.15732 0.09382 0.01746 52 1PZ -0.01509 -0.01795 0.04177 0.03623 -0.01915 53 20 O 1S 0.15944 0.26146 0.53730 -0.49554 -0.08739 54 1PX -0.03472 -0.02670 -0.07871 0.06708 -0.02804 55 1PY 0.07122 0.09485 0.15733 -0.09382 -0.01744 56 1PZ -0.01498 -0.01781 -0.04155 0.03610 -0.01918 57 21 O 1S 0.36554 0.46566 0.00003 0.51545 -0.35933 58 1PX -0.10682 -0.07970 0.00005 -0.09682 -0.03083 59 1PY 0.00000 0.00002 -0.12642 0.00000 0.00001 60 1PZ -0.05718 -0.05389 -0.00010 -0.05738 -0.02108 61 22 H 1S 0.06902 -0.05093 -0.01823 -0.01109 -0.05603 62 23 H 1S 0.06902 -0.05093 0.01823 -0.01110 -0.05612 6 7 8 9 10 O O O O O Eigenvalues -- -1.21067 -1.18312 -0.97280 -0.89883 -0.87436 1 1 C 1S -0.45727 0.00588 0.14200 0.35241 0.02841 2 1PX -0.01961 0.09073 -0.12800 0.03752 0.00423 3 1PY 0.00912 -0.01304 -0.00717 -0.05854 -0.00209 4 1PZ 0.00488 0.16058 0.06996 -0.04980 -0.21999 5 2 C 1S -0.17701 -0.41229 0.13733 -0.20313 0.11711 6 1PX -0.07380 0.00876 0.02092 0.17547 0.02109 7 1PY 0.11051 -0.11805 -0.08410 -0.16739 -0.07080 8 1PZ -0.03574 0.03835 0.02865 0.06499 -0.02357 9 3 C 1S 0.17729 -0.41228 -0.13733 -0.20314 -0.11709 10 1PX 0.07369 0.00866 -0.02085 0.17533 -0.02104 11 1PY 0.11044 0.11799 -0.08407 0.16742 -0.07087 12 1PZ 0.03595 0.03854 -0.02879 0.06527 0.02345 13 4 C 1S 0.45731 0.00589 -0.14200 0.35240 -0.02842 14 1PX 0.01945 0.09072 0.12800 0.03747 -0.00422 15 1PY 0.00912 0.01285 -0.00694 0.05865 -0.00246 16 1PZ -0.00479 0.16060 -0.06997 -0.04970 0.21999 17 5 C 1S 0.20879 0.43919 -0.14846 -0.15847 0.33613 18 1PX -0.00362 0.02511 0.03058 -0.00794 0.00255 19 1PY 0.10278 -0.08682 -0.07129 0.10799 0.15506 20 1PZ -0.08302 0.02657 0.02355 -0.14815 0.01778 21 6 C 1S -0.20857 0.43919 0.14847 -0.15849 -0.33613 22 1PX 0.00350 0.02505 -0.03053 -0.00785 -0.00266 23 1PY 0.10269 0.08680 -0.07127 -0.10775 0.15509 24 1PZ 0.08320 0.02671 -0.02366 -0.14833 -0.01752 25 7 H 1S -0.06825 -0.13914 0.06748 -0.11014 0.06841 26 8 H 1S -0.07626 0.15006 0.07622 -0.08612 -0.16842 27 9 H 1S 0.17514 0.00641 -0.06060 0.16941 -0.01329 28 10 H 1S 0.07636 0.15006 -0.07621 -0.08612 0.16843 29 11 H 1S -0.17513 0.00640 0.06060 0.16941 0.01328 30 12 H 1S 0.06835 -0.13914 -0.06748 -0.11014 -0.06841 31 13 C 1S -0.25291 -0.03677 -0.27578 -0.02092 0.19806 32 1PX 0.05813 0.03098 -0.12473 -0.23091 -0.05072 33 1PY 0.11846 -0.01160 0.11479 -0.06932 -0.09707 34 1PZ -0.05710 0.04845 -0.01687 0.03315 -0.05080 35 14 H 1S -0.09213 -0.03457 -0.11763 -0.00672 0.12529 36 15 C 1S 0.25244 -0.03677 0.27578 -0.02092 -0.19806 37 1PX -0.05831 0.03097 0.12464 -0.23097 0.05081 38 1PY 0.11840 0.01155 0.11487 0.06907 -0.09711 39 1PZ 0.05731 0.04847 0.01704 0.03327 0.05065 40 16 H 1S 0.09197 -0.03457 0.11763 -0.00672 -0.12530 41 17 C 1S -0.06190 0.00400 -0.34753 -0.18043 -0.14865 42 1PX 0.10335 -0.02586 0.07928 0.06939 -0.14392 43 1PY -0.03867 0.00172 -0.10933 -0.04507 -0.10843 44 1PZ 0.03275 0.01200 0.05273 0.07544 -0.10766 45 18 C 1S 0.06179 0.00400 0.34753 -0.18042 0.14866 46 1PX -0.10313 -0.02585 -0.07920 0.06936 0.14401 47 1PY -0.03868 -0.00176 -0.10932 0.04501 -0.10848 48 1PZ -0.03269 0.01200 -0.05288 0.07551 0.10749 49 19 O 1S -0.14478 -0.02362 -0.27871 0.08408 -0.13352 50 1PX -0.01603 -0.00625 -0.05279 0.03360 0.02490 51 1PY 0.01609 0.00289 -0.09644 0.04178 -0.12057 52 1PZ -0.00057 0.00603 -0.03352 0.03409 0.03028 53 20 O 1S 0.14490 -0.02364 0.27870 0.08409 0.13352 54 1PX 0.01605 -0.00625 0.05286 0.03362 -0.02480 55 1PY 0.01612 -0.00291 -0.09645 -0.04181 -0.12054 56 1PZ 0.00061 0.00603 0.03339 0.03402 -0.03047 57 21 O 1S 0.00019 -0.04456 0.00000 0.21624 -0.00001 58 1PX 0.00002 -0.00939 -0.00011 0.11898 -0.00015 59 1PY 0.00227 -0.00001 0.26441 0.00000 0.34989 60 1PZ 0.00002 0.00970 0.00020 0.08851 0.00026 61 22 H 1S 0.07974 0.16759 -0.04601 -0.08299 0.17233 62 23 H 1S -0.07968 0.16759 0.04602 -0.08300 -0.17232 11 12 13 14 15 O O O O O Eigenvalues -- -0.84128 -0.79618 -0.69194 -0.67881 -0.66691 1 1 C 1S -0.05812 0.16451 0.01977 -0.20067 -0.06279 2 1PX 0.19756 -0.03176 -0.08091 -0.14345 0.17400 3 1PY -0.00087 -0.12411 -0.21162 0.04930 0.03532 4 1PZ 0.11742 0.06992 -0.04587 0.04719 -0.09239 5 2 C 1S -0.31079 0.01024 0.00689 0.22677 0.01524 6 1PX -0.00626 -0.01248 -0.06037 -0.11321 -0.04674 7 1PY 0.18793 -0.07351 -0.14281 -0.13251 0.08783 8 1PZ 0.00033 0.04460 -0.04189 -0.03841 -0.11895 9 3 C 1S 0.31079 0.01023 0.00694 -0.22677 0.01524 10 1PX 0.00610 -0.01254 -0.06052 0.11329 -0.04667 11 1PY 0.18793 0.07342 0.14286 -0.13243 -0.08767 12 1PZ -0.00002 0.04472 -0.04166 0.03817 -0.11909 13 4 C 1S 0.05812 0.16451 0.01973 0.20068 -0.06280 14 1PX -0.19756 -0.03185 -0.08113 0.14338 0.17403 15 1PY -0.00084 0.12397 0.21162 0.04958 -0.03503 16 1PZ -0.11742 0.07012 -0.04549 -0.04712 -0.09246 17 5 C 1S -0.19704 -0.08006 0.04663 -0.12653 0.00861 18 1PX -0.03548 0.00227 -0.09238 0.02319 0.17355 19 1PY -0.09045 0.10901 0.06249 -0.04985 -0.04207 20 1PZ -0.01957 -0.09279 0.15062 -0.10256 0.06112 21 6 C 1S 0.19704 -0.08007 0.04660 0.12654 0.00860 22 1PX 0.03555 0.00236 -0.09232 -0.02319 0.17352 23 1PY -0.09045 -0.10885 -0.06279 -0.05007 0.04211 24 1PZ 0.01943 -0.09297 0.15049 0.10253 0.06119 25 7 H 1S -0.19162 0.02563 0.09420 0.22171 0.02356 26 8 H 1S 0.08753 -0.04142 0.13610 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0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.24911 42 1PX 0.00000 0.84318 43 1PY 0.00000 0.00000 0.83749 44 1PZ 0.00000 0.00000 0.00000 0.76500 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.24911 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.84312 47 1PY 0.00000 0.83748 48 1PZ 0.00000 0.00000 0.76506 49 19 O 1S 0.00000 0.00000 0.00000 1.91064 50 1PX 0.00000 0.00000 0.00000 0.00000 1.61952 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 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0.00000 0.00000 1.49647 59 1PY 0.00000 0.00000 0.00000 1.18801 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.68683 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90089 62 23 H 1S 0.00000 0.90089 Gross orbital populations: 1 1 1 C 1S 1.20926 2 1PX 0.90754 3 1PY 1.00987 4 1PZ 0.94206 5 2 C 1S 1.23703 6 1PX 0.97832 7 1PY 0.94995 8 1PZ 0.99763 9 3 C 1S 1.23703 10 1PX 0.97836 11 1PY 0.94996 12 1PZ 0.99758 13 4 C 1S 1.20926 14 1PX 0.90752 15 1PY 1.00994 16 1PZ 0.94200 17 5 C 1S 1.22550 18 1PX 1.04047 19 1PY 0.95215 20 1PZ 0.94748 21 6 C 1S 1.22550 22 1PX 1.04048 23 1PY 0.95223 24 1PZ 0.94739 25 7 H 1S 0.85459 26 8 H 1S 0.90048 27 9 H 1S 0.87736 28 10 H 1S 0.90048 29 11 H 1S 0.87736 30 12 H 1S 0.85459 31 13 C 1S 1.22861 32 1PX 0.93196 33 1PY 0.95090 34 1PZ 1.02648 35 14 H 1S 0.85596 36 15 C 1S 1.22861 37 1PX 0.93200 38 1PY 0.95094 39 1PZ 1.02640 40 16 H 1S 0.85596 41 17 C 1S 1.24911 42 1PX 0.84318 43 1PY 0.83749 44 1PZ 0.76500 45 18 C 1S 1.24911 46 1PX 0.84312 47 1PY 0.83748 48 1PZ 0.76506 49 19 O 1S 1.91064 50 1PX 1.61952 51 1PY 1.26547 52 1PZ 1.46039 53 20 O 1S 1.91064 54 1PX 1.61909 55 1PY 1.26543 56 1PZ 1.46086 57 21 O 1S 1.87813 58 1PX 1.49647 59 1PY 1.18801 60 1PZ 1.68683 61 22 H 1S 0.90089 62 23 H 1S 0.90089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.068730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.162934 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162935 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.068729 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165601 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165602 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854593 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900479 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877361 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900479 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877360 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854593 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.137950 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855956 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.137948 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.855956 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694775 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694776 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.256011 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.256015 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249444 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900889 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900885 Mulliken charges: 1 1 C -0.068730 2 C -0.162934 3 C -0.162935 4 C -0.068729 5 C -0.165601 6 C -0.165602 7 H 0.145407 8 H 0.099521 9 H 0.122639 10 H 0.099521 11 H 0.122640 12 H 0.145407 13 C -0.137950 14 H 0.144044 15 C -0.137948 16 H 0.144044 17 C 0.305225 18 C 0.305224 19 O -0.256011 20 O -0.256015 21 O -0.249444 22 H 0.099111 23 H 0.099115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053910 2 C -0.017526 3 C -0.017528 4 C 0.053910 5 C 0.033031 6 C 0.033033 13 C 0.006094 15 C 0.006096 17 C 0.305225 18 C 0.305224 19 O -0.256011 20 O -0.256015 21 O -0.249444 APT charges: 1 1 C -0.068730 2 C -0.162934 3 C -0.162935 4 C -0.068729 5 C -0.165601 6 C -0.165602 7 H 0.145407 8 H 0.099521 9 H 0.122639 10 H 0.099521 11 H 0.122640 12 H 0.145407 13 C -0.137950 14 H 0.144044 15 C -0.137948 16 H 0.144044 17 C 0.305225 18 C 0.305224 19 O -0.256011 20 O -0.256015 21 O -0.249444 22 H 0.099111 23 H 0.099115 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053910 2 C -0.017526 3 C -0.017528 4 C 0.053910 5 C 0.033031 6 C 0.033033 13 C 0.006094 15 C 0.006096 17 C 0.305225 18 C 0.305224 19 O -0.256011 20 O -0.256015 21 O -0.249444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7940 Y= -0.0005 Z= -1.8814 Tot= 5.1500 N-N= 4.771334383002D+02 E-N=-8.558452631088D+02 KE=-4.743831039641D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.597030 -1.446916 2 O -1.479414 -1.307685 3 O -1.454757 -1.224733 4 O -1.374266 -1.142509 5 O -1.212843 -1.104662 6 O -1.210669 -1.129597 7 O -1.183116 -1.112812 8 O -0.972795 -0.881664 9 O -0.898831 -0.831442 10 O -0.874363 -0.818203 11 O -0.841284 -0.779352 12 O -0.796178 -0.741188 13 O -0.691938 -0.656504 14 O -0.678815 -0.640338 15 O -0.666909 -0.607363 16 O -0.661892 -0.627218 17 O -0.630340 -0.597588 18 O -0.595775 -0.540200 19 O -0.586221 -0.546476 20 O -0.568840 -0.532656 21 O -0.551608 -0.512550 22 O -0.550455 -0.511066 23 O -0.532828 -0.492871 24 O -0.517269 -0.512541 25 O -0.511791 -0.513317 26 O -0.506475 -0.483972 27 O -0.487021 -0.488401 28 O -0.460239 -0.422491 29 O -0.447821 -0.431174 30 O -0.442513 -0.431086 31 O -0.431214 -0.446478 32 O -0.429578 -0.407359 33 O -0.417716 -0.410505 34 O -0.387395 -0.386237 35 V 0.005327 -0.266351 36 V 0.020903 -0.266601 37 V 0.034809 -0.243877 38 V 0.055645 -0.247418 39 V 0.080240 -0.236878 40 V 0.090234 -0.241908 41 V 0.090628 -0.210801 42 V 0.102872 -0.242805 43 V 0.113033 -0.228138 44 V 0.119519 -0.251055 45 V 0.124687 -0.257113 46 V 0.125343 -0.245768 47 V 0.128195 -0.263200 48 V 0.132083 -0.250218 49 V 0.133823 -0.276537 50 V 0.136143 -0.286748 51 V 0.144720 -0.257144 52 V 0.149887 -0.233931 53 V 0.157795 -0.226937 54 V 0.160685 -0.263106 55 V 0.161196 -0.258612 56 V 0.166520 -0.269969 57 V 0.166958 -0.253031 58 V 0.179589 -0.197301 59 V 0.188115 -0.105761 60 V 0.193507 -0.174080 61 V 0.219872 -0.080704 62 V 0.223653 -0.089504 Total kinetic energy from orbitals=-4.743831039641D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.064 -0.023 94.484 9.503 0.045 40.463 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211267 -0.000850287 -0.001790538 2 6 -0.001677620 -0.000197175 0.001675585 3 6 -0.001677368 0.000194377 0.001676018 4 6 -0.000211186 0.000853398 -0.001789240 5 6 -0.002288690 0.000190060 -0.001835663 6 6 -0.002287890 -0.000188308 -0.001836119 7 1 -0.000218351 0.000206288 0.000866125 8 1 -0.000336214 0.000095075 -0.000418100 9 1 0.000020281 0.000059580 -0.000237279 10 1 -0.000336292 -0.000094714 -0.000418443 11 1 0.000020145 -0.000059146 -0.000237343 12 1 -0.000218087 -0.000207739 0.000865837 13 6 0.000638206 0.000138070 0.001864241 14 1 0.000291316 0.000117341 0.000141331 15 6 0.000638419 -0.000141509 0.001863737 16 1 0.000291438 -0.000117414 0.000141101 17 6 0.000294118 -0.000215980 0.002401060 18 6 0.000293266 0.000211624 0.002401834 19 8 0.002131330 0.000170572 -0.000958593 20 8 0.002135149 -0.000167630 -0.000959157 21 8 0.003512795 0.000003842 -0.003552652 22 1 -0.000401873 0.000032071 0.000068232 23 1 -0.000401625 -0.000032395 0.000068027 ------------------------------------------------------------------- Cartesian Forces: Max 0.003552652 RMS 0.001173872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 76 Maximum DWI gradient std dev = 0.026127997 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25992 NET REACTION COORDINATE UP TO THIS POINT = 4.76525 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177239 -1.289491 -0.044339 2 6 0 -2.397333 -0.672453 -0.666821 3 6 0 -2.397894 0.671514 -0.665709 4 6 0 -1.178307 1.288547 -0.042224 5 6 0 -1.050188 0.760845 1.394717 6 6 0 -1.049603 -0.764047 1.393472 7 1 0 -3.183868 -1.316277 -1.069854 8 1 0 -1.902559 -1.154281 2.003748 9 1 0 -1.206744 2.406287 -0.052767 10 1 0 -1.903404 1.149426 2.005683 11 1 0 -1.204734 -2.407235 -0.056725 12 1 0 -3.184969 1.315346 -1.067675 13 6 0 0.025828 -0.773834 -0.851671 14 1 0 0.002781 -1.187606 -1.891248 15 6 0 0.025169 0.775229 -0.850438 16 1 0 0.001704 1.190639 -1.889352 17 6 0 1.325873 -1.141634 -0.177293 18 6 0 1.324947 1.143063 -0.175562 19 8 0 1.844427 2.212590 0.096355 20 8 0 1.846170 -2.211156 0.093074 21 8 0 2.028346 0.000699 0.219036 22 1 0 -0.104019 1.151849 1.851952 23 1 0 -0.103165 -1.155075 1.850126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502281 0.000000 3 C 2.391995 1.343968 0.000000 4 C 2.578039 2.392001 1.502283 0.000000 5 C 2.508167 2.849400 2.463665 1.536126 0.000000 6 C 1.536126 2.463650 2.849377 2.508173 1.524893 7 H 2.253654 1.093427 2.175409 3.444330 3.865377 8 H 2.176932 2.758424 3.271832 3.267713 2.182925 9 H 3.695905 3.357559 2.191796 1.118151 2.197088 10 H 3.267755 3.271924 2.758487 2.176934 1.119041 11 H 1.118151 2.191798 3.357557 3.695905 3.488166 12 H 3.444324 2.175408 1.093427 2.253654 3.305773 13 C 1.537875 2.432315 2.828081 2.521619 2.925629 14 H 2.194060 2.743200 3.274372 3.308352 3.962671 15 C 2.521636 2.828075 2.432306 1.537875 2.489441 16 H 3.308326 3.274304 2.743148 2.194058 3.475097 17 C 2.510998 3.784446 4.170431 3.492126 3.425829 18 C 3.492202 4.170467 3.784461 2.511021 2.872826 19 O 4.627616 5.186370 4.577438 3.163855 3.488853 20 O 3.163756 4.577375 5.186291 4.627493 4.349247 21 O 3.465506 4.563388 4.563372 3.465463 3.381924 22 H 3.272287 3.864140 3.439650 2.181899 1.121241 23 H 2.181904 3.439645 3.864147 3.272340 2.185177 6 7 8 9 10 6 C 0.000000 7 H 3.305756 0.000000 8 H 1.119041 3.333921 0.000000 9 H 3.488168 4.336008 4.170258 0.000000 10 H 2.182925 4.144660 2.303708 2.510428 0.000000 11 H 2.197089 2.476609 2.510459 4.813524 4.170312 12 H 3.865347 2.631624 4.144547 2.476603 3.333987 13 C 2.489441 3.262515 3.466531 3.502948 3.947827 14 H 3.475096 3.293324 4.336176 4.214146 4.927609 15 C 2.925686 3.836725 3.947850 2.194137 3.466532 16 H 3.962698 4.135707 4.927585 2.512208 4.336176 17 C 2.872761 4.600536 3.896136 4.360894 4.521346 18 C 3.425992 5.213207 4.521501 2.832008 3.896167 19 O 4.349516 6.252735 5.386452 3.060947 4.338442 20 O 3.488647 5.239704 4.338275 5.537358 5.386176 21 O 3.381997 5.528367 4.468913 4.040611 4.468818 22 H 2.185175 4.910607 2.928484 2.533293 1.805941 23 H 1.121241 4.247706 1.805940 4.185951 2.928444 11 12 13 14 15 11 H 0.000000 12 H 4.336007 0.000000 13 C 2.194134 3.836736 0.000000 14 H 2.512183 4.135793 1.119133 0.000000 15 C 3.502959 3.262499 1.549063 2.221824 0.000000 16 H 4.214109 3.293263 2.221827 2.378246 1.119133 17 C 2.832006 5.213178 1.510026 2.165716 2.412326 18 C 4.360967 4.600531 2.412328 3.181779 1.510027 19 O 5.537472 5.239736 3.622813 4.347821 2.504420 20 O 3.060867 6.252672 2.504413 2.895388 3.622810 21 O 4.040668 5.528342 2.399248 3.157258 2.399248 22 H 4.185893 4.247729 3.321851 4.415427 2.731564 23 H 2.533267 4.910607 2.731610 3.743015 3.321986 16 17 18 19 20 16 H 0.000000 17 C 3.181834 0.000000 18 C 2.165713 2.284698 0.000000 19 O 2.895348 3.405084 1.219707 0.000000 20 O 4.347905 1.219707 3.405089 4.423747 0.000000 21 O 3.157299 1.398381 1.398383 2.222912 2.222917 22 H 3.742998 3.379717 2.480491 2.829087 4.266930 23 H 4.415549 2.480475 3.379993 4.267317 2.828860 21 22 23 21 O 0.000000 22 H 2.922078 0.000000 23 H 2.922260 2.306924 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2924563 0.9249929 0.6867854 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.8742040043 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000837 0.000000 0.000262 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. 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) = -0.159171776263 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9966 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 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= 69 RMS=1.28D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.54D-05 Max=5.96D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.19D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=6.24D-08 Max=6.65D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.12D-08 Max=8.37D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=1.09D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.59677 -1.48019 -1.45470 -1.37440 -1.21400 Alpha occ. eigenvalues -- -1.21143 -1.18136 -0.97340 -0.89961 -0.87362 Alpha occ. eigenvalues -- -0.84150 -0.79607 -0.69204 -0.67959 -0.66687 Alpha occ. eigenvalues -- -0.66166 -0.63032 -0.59682 -0.58591 -0.56859 Alpha occ. eigenvalues -- -0.55211 -0.55036 -0.53221 -0.51693 -0.51243 Alpha occ. eigenvalues -- -0.50684 -0.48743 -0.46030 -0.44774 -0.44262 Alpha occ. eigenvalues -- -0.43114 -0.42955 -0.41791 -0.38745 Alpha virt. eigenvalues -- 0.00564 0.02065 0.03497 0.05524 0.07980 Alpha virt. eigenvalues -- 0.09024 0.09071 0.10281 0.11305 0.11991 Alpha virt. eigenvalues -- 0.12489 0.12538 0.12799 0.13217 0.13371 Alpha virt. eigenvalues -- 0.13596 0.14491 0.14967 0.15761 0.16082 Alpha virt. eigenvalues -- 0.16103 0.16619 0.16682 0.17968 0.18813 Alpha virt. eigenvalues -- 0.19346 0.21985 0.22356 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.59677 -1.48019 -1.45470 -1.37440 -1.21400 1 1 C 1S 0.26234 -0.25436 0.05672 -0.03479 -0.03491 2 1PX 0.02776 0.02924 0.02106 0.00833 0.13720 3 1PY 0.07048 -0.06872 -0.00289 -0.00057 -0.01624 4 1PZ -0.00688 -0.00297 -0.00320 -0.00491 -0.07431 5 2 C 1S 0.19051 -0.25781 0.01257 -0.04008 -0.26186 6 1PX 0.06248 -0.06036 0.00742 -0.00521 0.01872 7 1PY 0.03495 -0.05096 -0.00817 -0.00728 -0.07072 8 1PZ 0.02717 -0.03363 0.00253 -0.00552 -0.03031 9 3 C 1S 0.19051 -0.25781 -0.01261 -0.04008 -0.26172 10 1PX 0.06250 -0.06041 -0.00742 -0.00521 0.01871 11 1PY -0.03495 0.05097 -0.00817 0.00728 0.07087 12 1PZ 0.02711 -0.03355 -0.00255 -0.00551 -0.03016 13 4 C 1S 0.26233 -0.25435 -0.05676 -0.03478 -0.03455 14 1PX 0.02782 0.02918 -0.02105 0.00833 0.13719 15 1PY -0.07045 0.06875 -0.00290 0.00058 0.01648 16 1PZ -0.00699 -0.00286 0.00320 -0.00490 -0.07428 17 5 C 1S 0.19762 -0.20868 -0.02407 -0.03372 -0.19573 18 1PX 0.00660 0.01710 -0.00557 0.00423 0.03930 19 1PY -0.02897 0.03304 -0.01230 0.00253 0.04019 20 1PZ -0.06407 0.05866 0.01027 0.00573 -0.00477 21 6 C 1S 0.19761 -0.20868 0.02405 -0.03373 -0.19590 22 1PX 0.00658 0.01712 0.00559 0.00423 0.03933 23 1PY 0.02908 -0.03312 -0.01228 -0.00253 -0.04007 24 1PZ -0.06402 0.05861 -0.01028 0.00572 -0.00477 25 7 H 1S 0.04421 -0.06470 0.00433 -0.01136 -0.08458 26 8 H 1S 0.05484 -0.06628 0.00679 -0.01245 -0.08369 27 9 H 1S 0.07071 -0.06598 -0.02418 -0.01471 -0.00732 28 10 H 1S 0.05484 -0.06628 -0.00680 -0.01245 -0.08363 29 11 H 1S 0.07072 -0.06598 0.02418 -0.01471 -0.00746 30 12 H 1S 0.04421 -0.06470 -0.00434 -0.01136 -0.08453 31 13 C 1S 0.32330 -0.08962 0.08657 0.03720 0.42874 32 1PX 0.00711 0.10815 0.03208 0.02337 0.06466 33 1PY 0.04881 -0.01501 -0.04812 0.04336 0.07866 34 1PZ 0.06238 -0.01228 0.02443 0.00160 -0.00868 35 14 H 1S 0.09086 -0.02714 0.03091 0.00400 0.14877 36 15 C 1S 0.32330 -0.08961 -0.08659 0.03720 0.42894 37 1PX 0.00715 0.10814 -0.03203 0.02341 0.06468 38 1PY -0.04890 0.01513 -0.04810 -0.04334 -0.07850 39 1PZ 0.06230 -0.01226 -0.02450 0.00154 -0.00876 40 16 H 1S 0.09086 -0.02714 -0.03091 0.00400 0.14884 41 17 C 1S 0.30989 0.25344 0.33867 -0.05775 0.09693 42 1PX -0.00949 0.11324 0.07864 -0.02613 -0.17110 43 1PY 0.06113 0.01408 -0.17196 0.29634 0.01051 44 1PZ 0.00977 0.04596 0.04337 -0.01342 -0.10306 45 18 C 1S 0.30988 0.25348 -0.33865 -0.05775 0.09698 46 1PX -0.00944 0.11326 -0.07849 -0.02590 -0.17118 47 1PY -0.06116 -0.01404 -0.17196 -0.29634 -0.01052 48 1PZ 0.00967 0.04594 -0.04361 -0.01385 -0.10309 49 19 O 1S 0.15891 0.26110 -0.53741 -0.49593 -0.08794 50 1PX -0.03465 -0.02696 0.07912 0.06762 -0.02815 51 1PY -0.07098 -0.09489 0.15735 0.09400 0.01767 52 1PZ -0.01479 -0.01750 0.04063 0.03507 -0.01882 53 20 O 1S 0.15892 0.26104 0.53744 -0.49592 -0.08782 54 1PX -0.03471 -0.02702 -0.07925 0.06769 -0.02812 55 1PY 0.07098 0.09488 0.15736 -0.09400 -0.01765 56 1PZ -0.01468 -0.01736 -0.04041 0.03493 -0.01885 57 21 O 1S 0.36447 0.46658 0.00002 0.51461 -0.36105 58 1PX -0.10750 -0.08147 0.00005 -0.09790 -0.03036 59 1PY 0.00000 0.00001 -0.12635 0.00000 0.00000 60 1PZ -0.05511 -0.05202 -0.00010 -0.05528 -0.02085 61 22 H 1S 0.06895 -0.05137 -0.01788 -0.01104 -0.05202 62 23 H 1S 0.06895 -0.05137 0.01788 -0.01105 -0.05209 6 7 8 9 10 O O O O O Eigenvalues -- -1.21143 -1.18136 -0.97340 -0.89961 -0.87362 1 1 C 1S -0.45767 0.00541 0.14045 0.35217 0.02897 2 1PX -0.01935 0.08744 -0.12938 0.03821 0.01070 3 1PY 0.00852 -0.01295 -0.00677 -0.05800 -0.00244 4 1PZ 0.00368 0.16157 0.06980 -0.05028 -0.21674 5 2 C 1S -0.17695 -0.40741 0.13817 -0.20230 0.10831 6 1PX -0.07392 0.00910 0.02109 0.17571 0.02048 7 1PY 0.11048 -0.11684 -0.08461 -0.16672 -0.06556 8 1PZ -0.03551 0.03916 0.02859 0.06195 -0.02385 9 3 C 1S 0.17716 -0.40740 -0.13818 -0.20230 -0.10829 10 1PX 0.07382 0.00900 -0.02102 0.17557 -0.02044 11 1PY 0.11042 0.11678 -0.08458 0.16676 -0.06563 12 1PZ 0.03571 0.03935 -0.02873 0.06222 0.02374 13 4 C 1S 0.45769 0.00542 -0.14045 0.35217 -0.02899 14 1PX 0.01923 0.08743 0.12938 0.03816 -0.01069 15 1PY 0.00853 0.01276 -0.00655 0.05812 -0.00281 16 1PZ -0.00361 0.16160 -0.06981 -0.05018 0.21674 17 5 C 1S 0.20959 0.44303 -0.14803 -0.15782 0.33175 18 1PX -0.00329 0.02463 0.03067 -0.00647 0.00144 19 1PY 0.10311 -0.08761 -0.07099 0.10760 0.15284 20 1PZ -0.08333 0.02784 0.02356 -0.14750 0.01827 21 6 C 1S -0.20944 0.44302 0.14804 -0.15783 -0.33175 22 1PX 0.00317 0.02456 -0.03061 -0.00638 -0.00155 23 1PY 0.10301 0.08759 -0.07098 -0.10736 0.15288 24 1PZ 0.08351 0.02799 -0.02367 -0.14768 -0.01802 25 7 H 1S -0.06813 -0.13763 0.06804 -0.10986 0.06299 26 8 H 1S -0.07664 0.15173 0.07615 -0.08598 -0.16664 27 9 H 1S 0.17501 0.00602 -0.05961 0.16907 -0.01402 28 10 H 1S 0.07671 0.15174 -0.07614 -0.08598 0.16664 29 11 H 1S -0.17500 0.00601 0.05961 0.16907 0.01401 30 12 H 1S 0.06820 -0.13763 -0.06804 -0.10986 -0.06299 31 13 C 1S -0.25244 -0.04648 -0.27669 -0.02097 0.20121 32 1PX 0.05868 0.02861 -0.12432 -0.23256 -0.05041 33 1PY 0.11848 -0.01338 0.11534 -0.06951 -0.09873 34 1PZ -0.05661 0.04891 -0.01689 0.03138 -0.05047 35 14 H 1S -0.09169 -0.03790 -0.11832 -0.00678 0.12626 36 15 C 1S 0.25210 -0.04648 0.27669 -0.02098 -0.20121 37 1PX -0.05883 0.02860 0.12423 -0.23262 0.05051 38 1PY 0.11840 0.01332 0.11542 0.06926 -0.09878 39 1PZ 0.05681 0.04893 0.01707 0.03151 0.05031 40 16 H 1S 0.09157 -0.03790 0.11832 -0.00678 -0.12626 41 17 C 1S -0.06143 0.00175 -0.34694 -0.18127 -0.15210 42 1PX 0.10296 -0.02143 0.07936 0.07117 -0.14990 43 1PY -0.03830 0.00138 -0.10931 -0.04520 -0.11105 44 1PZ 0.03235 0.01467 0.05364 0.07476 -0.10732 45 18 C 1S 0.06135 0.00175 0.34695 -0.18126 0.15211 46 1PX -0.10279 -0.02143 -0.07928 0.07114 0.14999 47 1PY -0.03832 -0.00142 -0.10929 0.04514 -0.11110 48 1PZ -0.03231 0.01467 -0.05380 0.07484 0.10714 49 19 O 1S -0.14370 -0.02092 -0.27857 0.08476 -0.13602 50 1PX -0.01576 -0.00542 -0.05285 0.03443 0.02653 51 1PY 0.01611 0.00244 -0.09598 0.04188 -0.12363 52 1PZ -0.00076 0.00644 -0.03332 0.03368 0.03020 53 20 O 1S 0.14378 -0.02093 0.27857 0.08477 0.13602 54 1PX 0.01577 -0.00542 0.05292 0.03446 -0.02643 55 1PY 0.01614 -0.00246 -0.09598 -0.04191 -0.12360 56 1PZ 0.00080 0.00644 0.03318 0.03362 -0.03039 57 21 O 1S 0.00014 -0.03511 0.00000 0.21776 -0.00001 58 1PX 0.00001 -0.00814 -0.00011 0.12108 -0.00015 59 1PY 0.00182 -0.00001 0.26365 0.00000 0.35876 60 1PZ 0.00001 0.01007 0.00020 0.08687 0.00027 61 22 H 1S 0.07993 0.16908 -0.04589 -0.08275 0.16995 62 23 H 1S -0.07989 0.16907 0.04590 -0.08275 -0.16995 11 12 13 14 15 O O O O O Eigenvalues -- -0.84150 -0.79607 -0.69204 -0.67959 -0.66687 1 1 C 1S -0.05870 0.16527 0.02017 -0.20103 -0.06337 2 1PX 0.19803 -0.03220 -0.08151 -0.14408 0.16710 3 1PY -0.00073 -0.12550 -0.21248 0.04938 0.05272 4 1PZ 0.12239 0.06973 -0.04586 0.04749 -0.09228 5 2 C 1S -0.31372 0.00890 0.00708 0.22648 0.01266 6 1PX -0.00645 -0.01087 -0.06197 -0.11356 -0.03185 7 1PY 0.18974 -0.07521 -0.14294 -0.13222 0.09710 8 1PZ 0.00077 0.04388 -0.03982 -0.03589 -0.10793 9 3 C 1S 0.31372 0.00889 0.00714 -0.22648 0.01266 10 1PX 0.00629 -0.01093 -0.06211 0.11363 -0.03177 11 1PY 0.18974 0.07513 0.14299 -0.13213 -0.09695 12 1PZ -0.00046 0.04401 -0.03959 0.03566 -0.10809 13 4 C 1S 0.05870 0.16527 0.02012 0.20103 -0.06338 14 1PX -0.19803 -0.03230 -0.08174 0.14401 0.16714 15 1PY -0.00069 0.12536 0.21247 0.04966 -0.05243 16 1PZ -0.12238 0.06993 -0.04549 -0.04742 -0.09238 17 5 C 1S -0.20552 -0.07980 0.04649 -0.12503 0.00929 18 1PX -0.03620 0.00280 -0.09388 0.02408 0.16267 19 1PY -0.09425 0.10966 0.06307 -0.04903 -0.05184 20 1PZ -0.02081 -0.09230 0.15023 -0.10142 0.05584 21 6 C 1S 0.20552 -0.07980 0.04646 0.12505 0.00928 22 1PX 0.03627 0.00289 -0.09382 -0.02409 0.16263 23 1PY -0.09426 -0.10951 -0.06337 -0.04925 0.05187 24 1PZ 0.02066 -0.09248 0.15009 0.10139 0.05592 25 7 H 1S -0.19334 0.02558 0.09439 0.22107 0.00831 26 8 H 1S 0.09134 -0.04100 0.13650 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0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.24917 42 1PX 0.00000 0.84454 43 1PY 0.00000 0.00000 0.83744 44 1PZ 0.00000 0.00000 0.00000 0.76343 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.24917 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.84448 47 1PY 0.00000 0.83744 48 1PZ 0.00000 0.00000 0.76349 49 19 O 1S 0.00000 0.00000 0.00000 1.91065 50 1PX 0.00000 0.00000 0.00000 0.00000 1.62162 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.26509 52 1PZ 0.00000 1.45846 53 20 O 1S 0.00000 0.00000 1.91065 54 1PX 0.00000 0.00000 0.00000 1.62118 55 1PY 0.00000 0.00000 0.00000 0.00000 1.26508 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.45892 57 21 O 1S 0.00000 1.87808 58 1PX 0.00000 0.00000 1.48553 59 1PY 0.00000 0.00000 0.00000 1.18788 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.69780 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90126 62 23 H 1S 0.00000 0.90125 Gross orbital populations: 1 1 1 C 1S 1.20869 2 1PX 0.90739 3 1PY 1.00954 4 1PZ 0.94299 5 2 C 1S 1.23694 6 1PX 0.97821 7 1PY 0.94984 8 1PZ 0.99791 9 3 C 1S 1.23694 10 1PX 0.97825 11 1PY 0.94984 12 1PZ 0.99786 13 4 C 1S 1.20869 14 1PX 0.90737 15 1PY 1.00961 16 1PZ 0.94293 17 5 C 1S 1.22575 18 1PX 1.04023 19 1PY 0.95195 20 1PZ 0.94805 21 6 C 1S 1.22575 22 1PX 1.04024 23 1PY 0.95203 24 1PZ 0.94796 25 7 H 1S 0.85463 26 8 H 1S 0.90090 27 9 H 1S 0.87701 28 10 H 1S 0.90090 29 11 H 1S 0.87701 30 12 H 1S 0.85463 31 13 C 1S 1.22800 32 1PX 0.93238 33 1PY 0.95087 34 1PZ 1.02624 35 14 H 1S 0.85619 36 15 C 1S 1.22800 37 1PX 0.93241 38 1PY 0.95092 39 1PZ 1.02616 40 16 H 1S 0.85619 41 17 C 1S 1.24917 42 1PX 0.84454 43 1PY 0.83744 44 1PZ 0.76343 45 18 C 1S 1.24917 46 1PX 0.84448 47 1PY 0.83744 48 1PZ 0.76349 49 19 O 1S 1.91065 50 1PX 1.62162 51 1PY 1.26509 52 1PZ 1.45846 53 20 O 1S 1.91065 54 1PX 1.62118 55 1PY 1.26508 56 1PZ 1.45892 57 21 O 1S 1.87808 58 1PX 1.48553 59 1PY 1.18788 60 1PZ 1.69780 61 22 H 1S 0.90126 62 23 H 1S 0.90125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.068605 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.162889 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162890 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.068604 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165974 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165976 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854630 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900898 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877008 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900897 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877007 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854631 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.137489 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856192 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.137488 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856192 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694587 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694588 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.255825 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.255828 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249292 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901256 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.901253 Mulliken charges: 1 1 C -0.068605 2 C -0.162889 3 C -0.162890 4 C -0.068604 5 C -0.165974 6 C -0.165976 7 H 0.145370 8 H 0.099102 9 H 0.122992 10 H 0.099103 11 H 0.122993 12 H 0.145369 13 C -0.137489 14 H 0.143808 15 C -0.137488 16 H 0.143808 17 C 0.305413 18 C 0.305412 19 O -0.255825 20 O -0.255828 21 O -0.249292 22 H 0.098744 23 H 0.098747 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054388 2 C -0.017519 3 C -0.017521 4 C 0.054388 5 C 0.031872 6 C 0.031874 13 C 0.006318 15 C 0.006320 17 C 0.305413 18 C 0.305412 19 O -0.255825 20 O -0.255828 21 O -0.249292 APT charges: 1 1 C -0.068605 2 C -0.162889 3 C -0.162890 4 C -0.068604 5 C -0.165974 6 C -0.165976 7 H 0.145370 8 H 0.099102 9 H 0.122992 10 H 0.099103 11 H 0.122993 12 H 0.145369 13 C -0.137489 14 H 0.143808 15 C -0.137488 16 H 0.143808 17 C 0.305413 18 C 0.305412 19 O -0.255825 20 O -0.255828 21 O -0.249292 22 H 0.098744 23 H 0.098747 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054388 2 C -0.017519 3 C -0.017521 4 C 0.054388 5 C 0.031872 6 C 0.031874 13 C 0.006318 15 C 0.006320 17 C 0.305413 18 C 0.305412 19 O -0.255825 20 O -0.255828 21 O -0.249292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8292 Y= -0.0006 Z= -1.8271 Tot= 5.1633 N-N= 4.768742040043D+02 E-N=-8.553243772944D+02 KE=-4.743465329491D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.596772 -1.446823 2 O -1.480193 -1.308131 3 O -1.454703 -1.224470 4 O -1.374398 -1.142429 5 O -1.213998 -1.105008 6 O -1.211428 -1.130225 7 O -1.181361 -1.111668 8 O -0.973397 -0.882079 9 O -0.899605 -0.831858 10 O -0.873618 -0.816037 11 O -0.841501 -0.780921 12 O -0.796065 -0.740926 13 O -0.692044 -0.656642 14 O -0.679594 -0.640507 15 O -0.666873 -0.606096 16 O -0.661659 -0.627730 17 O -0.630325 -0.596998 18 O -0.596816 -0.541870 19 O -0.585911 -0.545049 20 O -0.568586 -0.532161 21 O -0.552111 -0.513241 22 O -0.550358 -0.511332 23 O -0.532208 -0.491453 24 O -0.516928 -0.512379 25 O -0.512429 -0.513656 26 O -0.506838 -0.484170 27 O -0.487426 -0.488812 28 O -0.460303 -0.422376 29 O -0.447744 -0.430638 30 O -0.442617 -0.431656 31 O -0.431137 -0.447655 32 O -0.429552 -0.406392 33 O -0.417909 -0.409456 34 O -0.387454 -0.386481 35 V 0.005642 -0.265855 36 V 0.020647 -0.267114 37 V 0.034966 -0.243727 38 V 0.055243 -0.247682 39 V 0.079796 -0.237177 40 V 0.090237 -0.241751 41 V 0.090712 -0.210477 42 V 0.102808 -0.242367 43 V 0.113051 -0.227976 44 V 0.119905 -0.251454 45 V 0.124888 -0.258575 46 V 0.125379 -0.246106 47 V 0.127994 -0.262238 48 V 0.132175 -0.247200 49 V 0.133710 -0.277363 50 V 0.135960 -0.286645 51 V 0.144915 -0.256487 52 V 0.149674 -0.234471 53 V 0.157609 -0.226110 54 V 0.160818 -0.262177 55 V 0.161033 -0.259687 56 V 0.166187 -0.270799 57 V 0.166821 -0.252882 58 V 0.179677 -0.196988 59 V 0.188132 -0.105564 60 V 0.193464 -0.174045 61 V 0.219845 -0.080587 62 V 0.223563 -0.089429 Total kinetic energy from orbitals=-4.743465329491D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.317 -0.023 94.517 9.342 0.045 40.115 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459355 -0.000157699 -0.000679854 2 6 -0.001257435 -0.000088910 0.000735806 3 6 -0.001257326 0.000087738 0.000735907 4 6 -0.000458998 0.000158768 -0.000679752 5 6 -0.001975005 0.000075855 -0.000548927 6 6 -0.001974395 -0.000076024 -0.000549116 7 1 -0.000086481 0.000096599 0.000349949 8 1 -0.000216640 0.000018386 -0.000160871 9 1 -0.000029366 0.000004897 -0.000097630 10 1 -0.000216722 -0.000018333 -0.000161015 11 1 -0.000029496 -0.000004739 -0.000097601 12 1 -0.000086363 -0.000097126 0.000349792 13 6 0.000386711 0.000030983 0.000990276 14 1 0.000120076 0.000034496 0.000086507 15 6 0.000386744 -0.000033161 0.000989996 16 1 0.000120115 -0.000034647 0.000086418 17 6 0.000796786 -0.000028993 0.000717766 18 6 0.000796327 0.000027784 0.000717868 19 8 0.001681075 -0.000062484 -0.000345633 20 8 0.001683827 0.000064310 -0.000346263 21 8 0.002572075 0.000002478 -0.002176473 22 1 -0.000248156 -0.000002341 0.000041464 23 1 -0.000247997 0.000002162 0.000041387 ------------------------------------------------------------------- Cartesian Forces: Max 0.002572075 RMS 0.000727440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000094 at pt 35 Maximum DWI gradient std dev = 0.023579679 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26189 NET REACTION COORDINATE UP TO THIS POINT = 5.02714 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.180617 -1.289869 -0.046778 2 6 0 -2.403838 -0.672465 -0.663767 3 6 0 -2.404398 0.671523 -0.662655 4 6 0 -1.181682 1.288929 -0.044664 5 6 0 -1.064426 0.761097 1.393080 6 6 0 -1.063837 -0.764304 1.391835 7 1 0 -3.196192 -1.316170 -1.054993 8 1 0 -1.922303 -1.154006 1.994736 9 1 0 -1.209678 2.406636 -0.057623 10 1 0 -1.923160 1.149151 1.996663 11 1 0 -1.207680 -2.407577 -0.061576 12 1 0 -3.197289 1.315213 -1.052816 13 6 0 0.027637 -0.773708 -0.844538 14 1 0 0.009024 -1.185599 -1.885398 15 6 0 0.026978 0.775086 -0.843307 16 1 0 0.007949 1.188619 -1.883509 17 6 0 1.331033 -1.141728 -0.174540 18 6 0 1.330103 1.143153 -0.172809 19 8 0 1.853634 2.211874 0.094836 20 8 0 1.855393 -2.210431 0.091551 21 8 0 2.041552 0.000712 0.207205 22 1 0 -0.122081 1.152090 1.857609 23 1 0 -0.121217 -1.155330 1.855775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502709 0.000000 3 C 2.392490 1.343989 0.000000 4 C 2.578799 2.392493 1.502711 0.000000 5 C 2.508616 2.842490 2.455524 1.536054 0.000000 6 C 1.536054 2.455512 2.842470 2.508622 1.525402 7 H 2.253827 1.093269 2.175267 3.444641 3.853897 8 H 2.176313 2.744340 3.259862 3.267354 2.183017 9 H 3.696635 3.357722 2.191812 1.118133 2.198508 10 H 3.267390 3.259943 2.744393 2.176314 1.119071 11 H 1.118133 2.191813 3.357721 3.696635 3.489562 12 H 3.444638 2.175267 1.093269 2.253827 3.292196 13 C 1.537115 2.440287 2.834884 2.521254 2.924921 14 H 2.192406 2.752743 3.281556 3.305960 3.961104 15 C 2.521266 2.834873 2.440277 1.537116 2.488532 16 H 3.305930 3.281481 2.752688 2.192404 3.474018 17 C 2.519256 3.795894 4.180859 3.498385 3.437500 18 C 3.498456 4.180888 3.795904 2.519273 2.886477 19 O 4.635616 5.198169 4.591004 3.175599 3.507887 20 O 3.175519 4.590958 5.198106 4.635503 4.364551 21 O 3.480298 4.579656 4.579641 3.480255 3.410511 22 H 3.272667 3.859113 3.433897 2.181769 1.121016 23 H 2.181774 3.433892 3.859120 3.272714 2.185504 6 7 8 9 10 6 C 0.000000 7 H 3.292182 0.000000 8 H 1.119071 3.309069 0.000000 9 H 3.489565 4.335927 4.171113 0.000000 10 H 2.183016 4.124442 2.303158 2.512054 0.000000 11 H 2.198509 2.476333 2.512080 4.814215 4.171159 12 H 3.853872 2.631383 4.124343 2.476330 3.309125 13 C 2.488528 3.275916 3.465310 3.502110 3.946570 14 H 3.474015 3.313613 4.334336 4.210719 4.924915 15 C 2.924972 3.847984 3.946592 2.192847 3.465313 16 H 3.961125 4.150532 4.924891 2.509989 4.334336 17 C 2.886414 4.615343 3.910257 4.365750 4.533433 18 C 3.437652 5.226266 4.533579 2.839040 3.910289 19 O 4.364800 6.266573 5.403376 3.073282 4.360103 20 O 3.507695 5.256688 4.359947 5.543845 5.403119 21 O 3.410578 5.546285 4.498976 4.053283 4.498889 22 H 2.185501 4.901603 2.928768 2.534732 1.806441 23 H 1.121015 4.237206 1.806440 4.187296 2.928734 11 12 13 14 15 11 H 0.000000 12 H 4.335927 0.000000 13 C 2.192844 3.848001 0.000000 14 H 2.509965 4.150626 1.119549 0.000000 15 C 3.502117 3.275901 1.548794 2.220487 0.000000 16 H 4.210678 3.313552 2.220489 2.374219 1.119549 17 C 2.839048 5.226244 1.511018 2.162560 2.412879 18 C 4.365821 4.615333 2.412880 3.178254 1.511018 19 O 5.543954 5.256703 3.623587 4.343586 2.506221 20 O 3.073227 6.266524 2.506218 2.892695 3.623585 21 O 4.053345 5.546261 2.400363 3.149205 2.400362 22 H 4.187245 4.237226 3.321552 4.414983 2.731172 23 H 2.534711 4.901602 2.731206 3.743562 3.321674 16 17 18 19 20 16 H 0.000000 17 C 3.178308 0.000000 18 C 2.162557 2.284882 0.000000 19 O 2.892655 3.404750 1.219788 0.000000 20 O 4.343668 1.219788 3.404752 4.422306 0.000000 21 O 3.149246 1.398477 1.398478 2.221975 2.221978 22 H 3.743555 3.391573 2.496300 2.852010 4.282045 23 H 4.415091 2.496276 3.391829 4.282407 2.851790 21 22 23 21 O 0.000000 22 H 2.954794 0.000000 23 H 2.954959 2.307421 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2949739 0.9190452 0.6829391 Standard basis: VSTO-6G (5D, 7F) 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.4860018133 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 Initial guess from the checkpoint file: "CHD_MA_Exo_TS_AM1_IRC.chk" B after Tr= -0.000930 0.000000 0.000268 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. 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) = -0.159531917868 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9966 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 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= 69 RMS=1.28D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.82D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.53D-05 Max=5.99D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.70D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.76D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.79D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.03D-08 Max=8.31D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=1.15D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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. ********************************************************************** Alpha occ. eigenvalues -- -1.59580 -1.48092 -1.45445 -1.37422 -1.21489 Alpha occ. eigenvalues -- -1.21135 -1.18014 -0.97379 -0.90028 -0.87294 Alpha occ. eigenvalues -- -0.84150 -0.79577 -0.69192 -0.68029 -0.66675 Alpha occ. eigenvalues -- -0.66133 -0.63028 -0.59766 -0.58584 -0.56823 Alpha occ. eigenvalues -- -0.55246 -0.55013 -0.53169 -0.51681 -0.51252 Alpha occ. eigenvalues -- -0.50705 -0.48787 -0.46028 -0.44760 -0.44272 Alpha occ. eigenvalues -- -0.43111 -0.42949 -0.41803 -0.38756 Alpha virt. eigenvalues -- 0.00579 0.02046 0.03495 0.05502 0.07933 Alpha virt. eigenvalues -- 0.09019 0.09083 0.10273 0.11302 0.12014 Alpha virt. eigenvalues -- 0.12498 0.12531 0.12778 0.13226 0.13360 Alpha virt. eigenvalues -- 0.13583 0.14499 0.14958 0.15750 0.16088 Alpha virt. eigenvalues -- 0.16092 0.16597 0.16675 0.17964 0.18801 Alpha virt. eigenvalues -- 0.19341 0.21980 0.22365 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.59580 -1.48092 -1.45445 -1.37422 -1.21489 1 1 C 1S 0.26241 -0.25439 0.05580 -0.03444 -0.03346 2 1PX 0.02729 0.02937 0.02075 0.00854 0.13865 3 1PY 0.07055 -0.06871 -0.00283 -0.00061 -0.01605 4 1PZ -0.00629 -0.00377 -0.00311 -0.00504 -0.07256 5 2 C 1S 0.19080 -0.25736 0.01233 -0.04004 -0.26513 6 1PX 0.06238 -0.06028 0.00728 -0.00516 0.01860 7 1PY 0.03502 -0.05084 -0.00801 -0.00730 -0.07162 8 1PZ 0.02731 -0.03382 0.00248 -0.00554 -0.03007 9 3 C 1S 0.19080 -0.25736 -0.01236 -0.04004 -0.26506 10 1PX 0.06241 -0.06032 -0.00728 -0.00516 0.01857 11 1PY -0.03502 0.05085 -0.00801 0.00730 0.07173 12 1PZ 0.02725 -0.03373 -0.00249 -0.00553 -0.02994 13 4 C 1S 0.26241 -0.25438 -0.05582 -0.03443 -0.03327 14 1PX 0.02735 0.02931 -0.02075 0.00854 0.13864 15 1PY -0.07051 0.06874 -0.00285 0.00062 0.01629 16 1PZ -0.00641 -0.00366 0.00311 -0.00504 -0.07254 17 5 C 1S 0.19792 -0.20998 -0.02352 -0.03385 -0.19114 18 1PX 0.00663 0.01664 -0.00546 0.00419 0.03983 19 1PY -0.02903 0.03321 -0.01201 0.00264 0.03926 20 1PZ -0.06411 0.05895 0.01005 0.00572 -0.00427 21 6 C 1S 0.19792 -0.20999 0.02351 -0.03385 -0.19123 22 1PX 0.00660 0.01667 0.00547 0.00419 0.03986 23 1PY 0.02914 -0.03329 -0.01200 -0.00264 -0.03918 24 1PZ -0.06406 0.05890 -0.01007 0.00572 -0.00430 25 7 H 1S 0.04430 -0.06459 0.00424 -0.01136 -0.08579 26 8 H 1S 0.05511 -0.06678 0.00665 -0.01250 -0.08226 27 9 H 1S 0.07073 -0.06600 -0.02380 -0.01452 -0.00682 28 10 H 1S 0.05511 -0.06677 -0.00666 -0.01250 -0.08223 29 11 H 1S 0.07073 -0.06600 0.02379 -0.01452 -0.00689 30 12 H 1S 0.04430 -0.06459 -0.00425 -0.01136 -0.08576 31 13 C 1S 0.32320 -0.08859 0.08602 0.03794 0.42882 32 1PX 0.00699 0.10829 0.03215 0.02341 0.06408 33 1PY 0.04885 -0.01476 -0.04785 0.04338 0.07859 34 1PZ 0.06155 -0.01231 0.02397 0.00150 -0.00830 35 14 H 1S 0.09111 -0.02659 0.03086 0.00434 0.14877 36 15 C 1S 0.32320 -0.08858 -0.08603 0.03794 0.42893 37 1PX 0.00704 0.10828 -0.03210 0.02344 0.06412 38 1PY -0.04894 0.01488 -0.04783 -0.04336 -0.07848 39 1PZ 0.06147 -0.01229 -0.02405 0.00144 -0.00840 40 16 H 1S 0.09111 -0.02659 -0.03087 0.00434 0.14881 41 17 C 1S 0.30954 0.25376 0.33851 -0.05785 0.09635 42 1PX -0.00854 0.11346 0.07974 -0.02644 -0.17214 43 1PY 0.06107 0.01452 -0.17188 0.29622 0.00997 44 1PZ 0.00891 0.04447 0.04246 -0.01416 -0.10117 45 18 C 1S 0.30953 0.25379 -0.33849 -0.05785 0.09638 46 1PX -0.00848 0.11348 -0.07960 -0.02621 -0.17218 47 1PY -0.06109 -0.01448 -0.17188 -0.29622 -0.00997 48 1PZ 0.00882 0.04445 -0.04270 -0.01460 -0.10119 49 19 O 1S 0.15909 0.26043 -0.53775 -0.49635 -0.08759 50 1PX -0.03470 -0.02726 0.07961 0.06812 -0.02824 51 1PY -0.07094 -0.09476 0.15726 0.09394 0.01782 52 1PZ -0.01470 -0.01732 0.04008 0.03438 -0.01843 53 20 O 1S 0.15909 0.26038 0.53778 -0.49635 -0.08753 54 1PX -0.03476 -0.02732 -0.07974 0.06820 -0.02822 55 1PY 0.07094 0.09475 0.15727 -0.09394 -0.01780 56 1PZ -0.01460 -0.01718 -0.03986 0.03424 -0.01845 57 21 O 1S 0.36470 0.46648 0.00002 0.51376 -0.36233 58 1PX -0.10824 -0.08290 0.00005 -0.09881 -0.02996 59 1PY 0.00000 0.00001 -0.12650 0.00000 0.00000 60 1PZ -0.05331 -0.05017 -0.00010 -0.05350 -0.02056 61 22 H 1S 0.06867 -0.05210 -0.01734 -0.01106 -0.05013 62 23 H 1S 0.06867 -0.05210 0.01734 -0.01107 -0.05016 6 7 8 9 10 O O O O O Eigenvalues -- -1.21135 -1.18014 -0.97379 -0.90028 -0.87294 1 1 C 1S -0.45817 0.00503 0.13880 0.35173 0.02944 2 1PX -0.01889 0.08563 -0.13001 0.03906 0.01569 3 1PY 0.00846 -0.01293 -0.00652 -0.05737 -0.00269 4 1PZ 0.00275 0.16196 0.06993 -0.05070 -0.21413 5 2 C 1S -0.17711 -0.40572 0.13794 -0.20168 0.10217 6 1PX -0.07396 0.00940 0.02103 0.17561 0.02009 7 1PY 0.11054 -0.11653 -0.08445 -0.16589 -0.06189 8 1PZ -0.03551 0.03961 0.02853 0.06012 -0.02399 9 3 C 1S 0.17723 -0.40572 -0.13795 -0.20168 -0.10215 10 1PX 0.07387 0.00931 -0.02096 0.17547 -0.02005 11 1PY 0.11051 0.11648 -0.08441 0.16594 -0.06196 12 1PZ 0.03570 0.03980 -0.02867 0.06039 0.02389 13 4 C 1S 0.45819 0.00504 -0.13880 0.35172 -0.02946 14 1PX 0.01882 0.08562 0.13001 0.03901 -0.01568 15 1PY 0.00847 0.01274 -0.00629 0.05749 -0.00306 16 1PZ -0.00271 0.16199 -0.06994 -0.05060 0.21413 17 5 C 1S 0.21030 0.44434 -0.14826 -0.15766 0.32809 18 1PX -0.00285 0.02451 0.03037 -0.00477 0.00055 19 1PY 0.10343 -0.08791 -0.07102 0.10718 0.15104 20 1PZ -0.08357 0.02865 0.02366 -0.14709 0.01851 21 6 C 1S -0.21023 0.44433 0.14827 -0.15767 -0.32809 22 1PX 0.00274 0.02445 -0.03032 -0.00469 -0.00066 23 1PY 0.10331 0.08789 -0.07101 -0.10694 0.15107 24 1PZ 0.08374 0.02880 -0.02377 -0.14727 -0.01825 25 7 H 1S -0.06821 -0.13713 0.06803 -0.10959 0.05926 26 8 H 1S -0.07704 0.15226 0.07626 -0.08613 -0.16522 27 9 H 1S 0.17520 0.00573 -0.05869 0.16858 -0.01455 28 10 H 1S 0.07707 0.15227 -0.07625 -0.08613 0.16522 29 11 H 1S -0.17520 0.00573 0.05869 0.16858 0.01454 30 12 H 1S 0.06825 -0.13712 -0.06803 -0.10959 -0.05926 31 13 C 1S -0.25197 -0.05025 -0.27795 -0.02066 0.20292 32 1PX 0.05912 0.02730 -0.12396 -0.23403 -0.05054 33 1PY 0.11842 -0.01402 0.11600 -0.06912 -0.09963 34 1PZ -0.05594 0.04903 -0.01650 0.03019 -0.05008 35 14 H 1S -0.09152 -0.03918 -0.11919 -0.00661 0.12668 36 15 C 1S 0.25180 -0.05025 0.27795 -0.02067 -0.20292 37 1PX -0.05924 0.02729 0.12387 -0.23408 0.05064 38 1PY 0.11832 0.01396 0.11608 0.06887 -0.09967 39 1PZ 0.05614 0.04905 0.01667 0.03031 0.04992 40 16 H 1S 0.09146 -0.03918 0.11919 -0.00662 -0.12669 41 17 C 1S -0.06114 0.00086 -0.34656 -0.18232 -0.15517 42 1PX 0.10224 -0.01900 0.07991 0.07305 -0.15461 43 1PY -0.03762 0.00129 -0.10900 -0.04518 -0.11314 44 1PZ 0.03186 0.01565 0.05433 0.07401 -0.10584 45 18 C 1S 0.06110 0.00087 0.34657 -0.18231 0.15518 46 1PX -0.10214 -0.01899 -0.07983 0.07302 0.15471 47 1PY -0.03764 -0.00133 -0.10898 0.04511 -0.11318 48 1PZ -0.03187 0.01564 -0.05448 0.07408 0.10567 49 19 O 1S -0.14178 -0.01930 -0.27846 0.08547 -0.13851 50 1PX -0.01554 -0.00492 -0.05307 0.03534 0.02764 51 1PY 0.01592 0.00217 -0.09551 0.04186 -0.12637 52 1PZ -0.00089 0.00651 -0.03326 0.03335 0.02934 53 20 O 1S 0.14182 -0.01930 0.27846 0.08547 0.13851 54 1PX 0.01554 -0.00492 0.05314 0.03537 -0.02753 55 1PY 0.01594 -0.00218 -0.09551 -0.04189 -0.12634 56 1PZ 0.00092 0.00650 0.03312 0.03329 -0.02953 57 21 O 1S 0.00007 -0.02986 0.00000 0.21895 -0.00001 58 1PX 0.00001 -0.00733 -0.00011 0.12295 -0.00015 59 1PY 0.00149 -0.00001 0.26262 0.00000 0.36561 60 1PZ 0.00001 0.00997 0.00020 0.08516 0.00027 61 22 H 1S 0.08017 0.16974 -0.04624 -0.08251 0.16777 62 23 H 1S -0.08015 0.16974 0.04625 -0.08251 -0.16777 11 12 13 14 15 O O O O O Eigenvalues -- -0.84150 -0.79577 -0.69192 -0.68029 -0.66675 1 1 C 1S -0.05915 0.16645 0.02005 -0.20153 -0.06349 2 1PX 0.19792 -0.03332 -0.08106 -0.14472 0.16002 3 1PY -0.00054 -0.12656 -0.21343 0.04957 0.06904 4 1PZ 0.12626 0.06962 -0.04650 0.04745 -0.09102 5 2 C 1S -0.31591 0.00749 0.00732 0.22649 0.00996 6 1PX -0.00660 -0.00909 -0.06335 -0.11362 -0.01706 7 1PY 0.19107 -0.07688 -0.14311 -0.13218 0.10477 8 1PZ 0.00117 0.04383 -0.03932 -0.03451 -0.09736 9 3 C 1S 0.31591 0.00748 0.00739 -0.22649 0.00996 10 1PX 0.00644 -0.00915 -0.06350 0.11370 -0.01697 11 1PY 0.19108 0.07679 0.14316 -0.13209 -0.10462 12 1PZ -0.00085 0.04396 -0.03909 0.03427 -0.09754 13 4 C 1S 0.05915 0.16645 0.01999 0.20153 -0.06350 14 1PX -0.19792 -0.03342 -0.08129 0.14466 0.16007 15 1PY -0.00049 0.12642 0.21343 0.04985 -0.06877 16 1PZ -0.12625 0.06983 -0.04613 -0.04739 -0.09114 17 5 C 1S -0.21156 -0.07947 0.04625 -0.12434 0.00962 18 1PX -0.03672 0.00267 -0.09410 0.02507 0.15168 19 1PY -0.09696 0.11012 0.06373 -0.04865 -0.06082 20 1PZ -0.02188 -0.09227 0.14999 -0.10064 0.04989 21 6 C 1S 0.21156 -0.07948 0.04621 0.12436 0.00961 22 1PX 0.03679 0.00276 -0.09404 -0.02507 0.15163 23 1PY -0.09696 -0.10997 -0.06404 -0.04887 0.06086 24 1PZ 0.02172 -0.09245 0.14985 0.10062 0.04998 25 7 H 1S -0.19473 0.02509 0.09504 0.22078 -0.00582 26 8 H 1S 0.09414 -0.04040 0.13632 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0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.24946 42 1PX 0.00000 0.84597 43 1PY 0.00000 0.00000 0.83738 44 1PZ 0.00000 0.00000 0.00000 0.76201 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.24946 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.84591 47 1PY 0.00000 0.83739 48 1PZ 0.00000 0.00000 0.76207 49 19 O 1S 0.00000 0.00000 0.00000 1.91067 50 1PX 0.00000 0.00000 0.00000 0.00000 1.62351 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.26638 52 1PZ 0.00000 1.45502 53 20 O 1S 0.00000 0.00000 1.91067 54 1PX 0.00000 0.00000 0.00000 1.62306 55 1PY 0.00000 0.00000 0.00000 0.00000 1.26639 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.45547 57 21 O 1S 0.00000 1.87817 58 1PX 0.00000 0.00000 1.47649 59 1PY 0.00000 0.00000 0.00000 1.18794 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.70644 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.90172 62 23 H 1S 0.00000 0.90172 Gross orbital populations: 1 1 1 C 1S 1.20846 2 1PX 0.90684 3 1PY 1.00932 4 1PZ 0.94375 5 2 C 1S 1.23700 6 1PX 0.97810 7 1PY 0.94981 8 1PZ 0.99797 9 3 C 1S 1.23700 10 1PX 0.97814 11 1PY 0.94982 12 1PZ 0.99792 13 4 C 1S 1.20847 14 1PX 0.90682 15 1PY 1.00939 16 1PZ 0.94369 17 5 C 1S 1.22585 18 1PX 1.04002 19 1PY 0.95186 20 1PZ 0.94819 21 6 C 1S 1.22585 22 1PX 1.04002 23 1PY 0.95194 24 1PZ 0.94810 25 7 H 1S 0.85456 26 8 H 1S 0.90109 27 9 H 1S 0.87708 28 10 H 1S 0.90109 29 11 H 1S 0.87707 30 12 H 1S 0.85456 31 13 C 1S 1.22776 32 1PX 0.93201 33 1PY 0.95080 34 1PZ 1.02632 35 14 H 1S 0.85657 36 15 C 1S 1.22776 37 1PX 0.93204 38 1PY 0.95084 39 1PZ 1.02624 40 16 H 1S 0.85657 41 17 C 1S 1.24946 42 1PX 0.84597 43 1PY 0.83738 44 1PZ 0.76201 45 18 C 1S 1.24946 46 1PX 0.84591 47 1PY 0.83739 48 1PZ 0.76207 49 19 O 1S 1.91067 50 1PX 1.62351 51 1PY 1.26638 52 1PZ 1.45502 53 20 O 1S 1.91067 54 1PX 1.62306 55 1PY 1.26639 56 1PZ 1.45547 57 21 O 1S 1.87817 58 1PX 1.47649 59 1PY 1.18794 60 1PZ 1.70644 61 22 H 1S 0.90172 62 23 H 1S 0.90172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.068369 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.162877 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162878 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.068368 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165912 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165913 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854565 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901086 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877076 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901086 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877075 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854565 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.136891 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856574 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136891 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856574 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694828 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694828 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.255581 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.255583 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249040 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901722 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.901719 Mulliken charges: 1 1 C -0.068369 2 C -0.162877 3 C -0.162878 4 C -0.068368 5 C -0.165912 6 C -0.165913 7 H 0.145435 8 H 0.098914 9 H 0.122924 10 H 0.098914 11 H 0.122925 12 H 0.145435 13 C -0.136891 14 H 0.143426 15 C -0.136891 16 H 0.143426 17 C 0.305172 18 C 0.305172 19 O -0.255581 20 O -0.255583 21 O -0.249040 22 H 0.098278 23 H 0.098281 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054557 2 C -0.017442 3 C -0.017443 4 C 0.054556 5 C 0.031280 6 C 0.031282 13 C 0.006535 15 C 0.006535 17 C 0.305172 18 C 0.305172 19 O -0.255581 20 O -0.255583 21 O -0.249040 APT charges: 1 1 C -0.068369 2 C -0.162877 3 C -0.162878 4 C -0.068368 5 C -0.165912 6 C -0.165913 7 H 0.145435 8 H 0.098914 9 H 0.122924 10 H 0.098914 11 H 0.122925 12 H 0.145435 13 C -0.136891 14 H 0.143426 15 C -0.136891 16 H 0.143426 17 C 0.305172 18 C 0.305172 19 O -0.255581 20 O -0.255583 21 O -0.249040 22 H 0.098278 23 H 0.098281 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054557 2 C -0.017442 3 C -0.017443 4 C 0.054556 5 C 0.031280 6 C 0.031282 13 C 0.006535 15 C 0.006535 17 C 0.305172 18 C 0.305172 19 O -0.255581 20 O -0.255583 21 O -0.249040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8668 Y= -0.0007 Z= -1.7918 Tot= 5.1861 N-N= 4.764860018133D+02 E-N=-8.545577598237D+02 KE=-4.742592515793D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.595797 -1.445759 2 O -1.480921 -1.308831 3 O -1.454454 -1.223994 4 O -1.374221 -1.142138 5 O -1.214891 -1.105453 6 O -1.211354 -1.130266 7 O -1.180140 -1.110599 8 O -0.973792 -0.882374 9 O -0.900275 -0.832235 10 O -0.872942 -0.814204 11 O -0.841500 -0.781986 12 O -0.795772 -0.740518 13 O -0.691918 -0.656550 14 O -0.680287 -0.640831 15 O -0.666746 -0.605135 16 O -0.661331 -0.627836 17 O -0.630283 -0.596403 18 O -0.597664 -0.543563 19 O -0.585837 -0.543841 20 O -0.568232 -0.531498 21 O -0.552457 -0.513783 22 O -0.550131 -0.511368 23 O -0.531694 -0.490319 24 O -0.516813 -0.512315 25 O -0.512516 -0.513581 26 O -0.507046 -0.484246 27 O -0.487872 -0.489366 28 O -0.460282 -0.422206 29 O -0.447601 -0.430101 30 O -0.442725 -0.431762 31 O -0.431109 -0.448470 32 O -0.429494 -0.405990 33 O -0.418027 -0.408773 34 O -0.387565 -0.386667 35 V 0.005793 -0.265585 36 V 0.020462 -0.267389 37 V 0.034949 -0.243780 38 V 0.055021 -0.247852 39 V 0.079328 -0.237613 40 V 0.090189 -0.241515 41 V 0.090830 -0.210553 42 V 0.102733 -0.241848 43 V 0.113019 -0.227710 44 V 0.120141 -0.251887 45 V 0.124976 -0.257670 46 V 0.125305 -0.246427 47 V 0.127779 -0.263295 48 V 0.132259 -0.243200 49 V 0.133601 -0.279674 50 V 0.135833 -0.286445 51 V 0.144991 -0.256152 52 V 0.149583 -0.234516 53 V 0.157504 -0.225466 54 V 0.160875 -0.261387 55 V 0.160920 -0.260367 56 V 0.165968 -0.271421 57 V 0.166750 -0.252623 58 V 0.179639 -0.196902 59 V 0.188007 -0.105481 60 V 0.193406 -0.174028 61 V 0.219804 -0.080523 62 V 0.223649 -0.089230 Total kinetic energy from orbitals=-4.742592515793D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.605 -0.023 94.487 9.240 0.046 39.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000336365 -0.000000961 -0.000010960 2 6 -0.000467093 -0.000024908 0.000031470 3 6 -0.000466993 0.000025111 0.000031366 4 6 -0.000336036 0.000000927 -0.000011218 5 6 -0.001334900 0.000025843 0.000055463 6 6 -0.001334539 -0.000026498 0.000055485 7 1 -0.000018783 0.000026066 0.000071536 8 1 -0.000131309 0.000006072 -0.000063802 9 1 -0.000025977 -0.000004101 -0.000014490 10 1 -0.000131348 -0.000006080 -0.000063908 11 1 -0.000026067 0.000004115 -0.000014442 12 1 -0.000018744 -0.000026128 0.000071471 13 6 0.000103598 0.000004683 0.000698339 14 1 0.000024716 0.000015209 0.000055035 15 6 0.000103634 -0.000006360 0.000698124 16 1 0.000024745 -0.000015364 0.000054984 17 6 0.000520159 0.000009157 0.000142762 18 6 0.000519812 -0.000009510 0.000142804 19 8 0.001119452 -0.000166870 -0.000203306 20 8 0.001121203 0.000168067 -0.000203975 21 8 0.001413327 0.000001673 -0.001628877 22 1 -0.000161303 -0.000004663 0.000053083 23 1 -0.000161191 0.000004519 0.000053056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628877 RMS 0.000437994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 71 Maximum DWI gradient std dev = 0.016600815 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26172 NET REACTION COORDINATE UP TO THIS POINT = 5.28885 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.050420 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10911 -5.28885 2 -0.10875 -5.02714 3 -0.10812 -4.76525 4 -0.10699 -4.50533 5 -0.10481 -4.24358 6 -0.10101 -3.97924 7 -0.09550 -3.71417 8 -0.08857 -3.44892 9 -0.08060 -3.18363 10 -0.07196 -2.91831 11 -0.06298 -2.65300 12 -0.05394 -2.38768 13 -0.04506 -2.12237 14 -0.03650 -1.85707 15 -0.02840 -1.59177 16 -0.02088 -1.32648 17 -0.01410 -1.06120 18 -0.00829 -0.79592 19 -0.00377 -0.53064 20 -0.00093 -0.26536 21 0.00000 0.00000 22 -0.00079 0.26531 23 -0.00277 0.53053 24 -0.00537 0.79575 25 -0.00817 1.06096 26 -0.01094 1.32618 27 -0.01356 1.59142 28 -0.01599 1.85668 29 -0.01820 2.12196 30 -0.02021 2.38726 31 -0.02203 2.65257 32 -0.02368 2.91787 33 -0.02518 3.18318 34 -0.02654 3.44849 35 -0.02778 3.71380 36 -0.02892 3.97910 37 -0.02997 4.24441 38 -0.03093 4.50972 39 -0.03182 4.77504 40 -0.03265 5.04035 41 -0.03341 5.30566 -------------------------------------------------------------------------- Total number of points: 40 Total number of gradient calculations: 41 Total number of Hessian calculations: 41 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.180617 -1.289869 -0.046778 2 6 0 -2.403838 -0.672465 -0.663767 3 6 0 -2.404398 0.671523 -0.662655 4 6 0 -1.181682 1.288929 -0.044664 5 6 0 -1.064426 0.761097 1.393080 6 6 0 -1.063837 -0.764304 1.391835 7 1 0 -3.196192 -1.316170 -1.054993 8 1 0 -1.922303 -1.154006 1.994736 9 1 0 -1.209678 2.406636 -0.057623 10 1 0 -1.923160 1.149151 1.996663 11 1 0 -1.207680 -2.407577 -0.061576 12 1 0 -3.197289 1.315213 -1.052816 13 6 0 0.027637 -0.773708 -0.844538 14 1 0 0.009024 -1.185599 -1.885398 15 6 0 0.026978 0.775086 -0.843307 16 1 0 0.007949 1.188619 -1.883509 17 6 0 1.331033 -1.141728 -0.174540 18 6 0 1.330103 1.143153 -0.172809 19 8 0 1.853634 2.211874 0.094836 20 8 0 1.855393 -2.210431 0.091551 21 8 0 2.041552 0.000712 0.207205 22 1 0 -0.122081 1.152090 1.857609 23 1 0 -0.121217 -1.155330 1.855775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502709 0.000000 3 C 2.392490 1.343989 0.000000 4 C 2.578799 2.392493 1.502711 0.000000 5 C 2.508616 2.842490 2.455524 1.536054 0.000000 6 C 1.536054 2.455512 2.842470 2.508622 1.525402 7 H 2.253827 1.093269 2.175267 3.444641 3.853897 8 H 2.176313 2.744340 3.259862 3.267354 2.183017 9 H 3.696635 3.357722 2.191812 1.118133 2.198508 10 H 3.267390 3.259943 2.744393 2.176314 1.119071 11 H 1.118133 2.191813 3.357721 3.696635 3.489562 12 H 3.444638 2.175267 1.093269 2.253827 3.292196 13 C 1.537115 2.440287 2.834884 2.521254 2.924921 14 H 2.192406 2.752743 3.281556 3.305960 3.961104 15 C 2.521266 2.834873 2.440277 1.537116 2.488532 16 H 3.305930 3.281481 2.752688 2.192404 3.474018 17 C 2.519256 3.795894 4.180859 3.498385 3.437500 18 C 3.498456 4.180888 3.795904 2.519273 2.886477 19 O 4.635616 5.198169 4.591004 3.175599 3.507887 20 O 3.175519 4.590958 5.198106 4.635503 4.364551 21 O 3.480298 4.579656 4.579641 3.480255 3.410511 22 H 3.272667 3.859113 3.433897 2.181769 1.121016 23 H 2.181774 3.433892 3.859120 3.272714 2.185504 6 7 8 9 10 6 C 0.000000 7 H 3.292182 0.000000 8 H 1.119071 3.309069 0.000000 9 H 3.489565 4.335927 4.171113 0.000000 10 H 2.183016 4.124442 2.303158 2.512054 0.000000 11 H 2.198509 2.476333 2.512080 4.814215 4.171159 12 H 3.853872 2.631383 4.124343 2.476330 3.309125 13 C 2.488528 3.275916 3.465310 3.502110 3.946570 14 H 3.474015 3.313613 4.334336 4.210719 4.924915 15 C 2.924972 3.847984 3.946592 2.192847 3.465313 16 H 3.961125 4.150532 4.924891 2.509989 4.334336 17 C 2.886414 4.615343 3.910257 4.365750 4.533433 18 C 3.437652 5.226266 4.533579 2.839040 3.910289 19 O 4.364800 6.266573 5.403376 3.073282 4.360103 20 O 3.507695 5.256688 4.359947 5.543845 5.403119 21 O 3.410578 5.546285 4.498976 4.053283 4.498889 22 H 2.185501 4.901603 2.928768 2.534732 1.806441 23 H 1.121015 4.237206 1.806440 4.187296 2.928734 11 12 13 14 15 11 H 0.000000 12 H 4.335927 0.000000 13 C 2.192844 3.848001 0.000000 14 H 2.509965 4.150626 1.119549 0.000000 15 C 3.502117 3.275901 1.548794 2.220487 0.000000 16 H 4.210678 3.313552 2.220489 2.374219 1.119549 17 C 2.839048 5.226244 1.511018 2.162560 2.412879 18 C 4.365821 4.615333 2.412880 3.178254 1.511018 19 O 5.543954 5.256703 3.623587 4.343586 2.506221 20 O 3.073227 6.266524 2.506218 2.892695 3.623585 21 O 4.053345 5.546261 2.400363 3.149205 2.400362 22 H 4.187245 4.237226 3.321552 4.414983 2.731172 23 H 2.534711 4.901602 2.731206 3.743562 3.321674 16 17 18 19 20 16 H 0.000000 17 C 3.178308 0.000000 18 C 2.162557 2.284882 0.000000 19 O 2.892655 3.404750 1.219788 0.000000 20 O 4.343668 1.219788 3.404752 4.422306 0.000000 21 O 3.149246 1.398477 1.398478 2.221975 2.221978 22 H 3.743555 3.391573 2.496300 2.852010 4.282045 23 H 4.415091 2.496276 3.391829 4.282407 2.851790 21 22 23 21 O 0.000000 22 H 2.954794 0.000000 23 H 2.954959 2.307421 0.000000 Symmetry turned off by external request. Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2949739 0.9190452 0.6829391 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59580 -1.48092 -1.45445 -1.37422 -1.21489 Alpha occ. eigenvalues -- -1.21135 -1.18014 -0.97379 -0.90028 -0.87294 Alpha occ. eigenvalues -- -0.84150 -0.79577 -0.69192 -0.68029 -0.66675 Alpha occ. eigenvalues -- -0.66133 -0.63028 -0.59766 -0.58584 -0.56823 Alpha occ. eigenvalues -- -0.55246 -0.55013 -0.53169 -0.51681 -0.51252 Alpha occ. eigenvalues -- -0.50705 -0.48787 -0.46028 -0.44760 -0.44272 Alpha occ. eigenvalues -- -0.43111 -0.42949 -0.41803 -0.38756 Alpha virt. eigenvalues -- 0.00579 0.02046 0.03495 0.05502 0.07933 Alpha virt. eigenvalues -- 0.09019 0.09083 0.10273 0.11302 0.12014 Alpha virt. eigenvalues -- 0.12498 0.12531 0.12778 0.13226 0.13360 Alpha virt. eigenvalues -- 0.13583 0.14499 0.14958 0.15750 0.16088 Alpha virt. eigenvalues -- 0.16092 0.16597 0.16675 0.17964 0.18801 Alpha virt. eigenvalues -- 0.19341 0.21980 0.22365 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.59580 -1.48092 -1.45445 -1.37422 -1.21489 1 1 C 1S 0.26241 -0.25439 0.05580 -0.03444 -0.03346 2 1PX 0.02729 0.02937 0.02075 0.00854 0.13865 3 1PY 0.07055 -0.06871 -0.00283 -0.00061 -0.01605 4 1PZ -0.00629 -0.00377 -0.00311 -0.00504 -0.07256 5 2 C 1S 0.19080 -0.25736 0.01233 -0.04004 -0.26513 6 1PX 0.06238 -0.06028 0.00728 -0.00516 0.01860 7 1PY 0.03502 -0.05084 -0.00801 -0.00730 -0.07162 8 1PZ 0.02731 -0.03382 0.00248 -0.00554 -0.03007 9 3 C 1S 0.19080 -0.25736 -0.01236 -0.04004 -0.26506 10 1PX 0.06241 -0.06032 -0.00728 -0.00516 0.01857 11 1PY -0.03502 0.05085 -0.00801 0.00730 0.07173 12 1PZ 0.02725 -0.03373 -0.00249 -0.00553 -0.02994 13 4 C 1S 0.26241 -0.25438 -0.05582 -0.03443 -0.03327 14 1PX 0.02735 0.02931 -0.02075 0.00854 0.13864 15 1PY -0.07051 0.06874 -0.00285 0.00062 0.01629 16 1PZ -0.00641 -0.00366 0.00311 -0.00504 -0.07254 17 5 C 1S 0.19792 -0.20998 -0.02352 -0.03385 -0.19114 18 1PX 0.00663 0.01664 -0.00546 0.00419 0.03983 19 1PY -0.02903 0.03321 -0.01201 0.00264 0.03926 20 1PZ -0.06411 0.05895 0.01005 0.00572 -0.00427 21 6 C 1S 0.19792 -0.20999 0.02351 -0.03385 -0.19123 22 1PX 0.00660 0.01667 0.00547 0.00419 0.03986 23 1PY 0.02914 -0.03329 -0.01200 -0.00264 -0.03918 24 1PZ -0.06406 0.05890 -0.01007 0.00572 -0.00430 25 7 H 1S 0.04430 -0.06459 0.00424 -0.01136 -0.08579 26 8 H 1S 0.05511 -0.06678 0.00665 -0.01250 -0.08226 27 9 H 1S 0.07073 -0.06600 -0.02380 -0.01452 -0.00682 28 10 H 1S 0.05511 -0.06677 -0.00666 -0.01250 -0.08223 29 11 H 1S 0.07073 -0.06600 0.02379 -0.01452 -0.00689 30 12 H 1S 0.04430 -0.06459 -0.00425 -0.01136 -0.08576 31 13 C 1S 0.32320 -0.08859 0.08602 0.03794 0.42882 32 1PX 0.00699 0.10829 0.03215 0.02341 0.06408 33 1PY 0.04885 -0.01476 -0.04785 0.04338 0.07859 34 1PZ 0.06155 -0.01231 0.02397 0.00150 -0.00830 35 14 H 1S 0.09111 -0.02659 0.03086 0.00434 0.14877 36 15 C 1S 0.32320 -0.08858 -0.08603 0.03794 0.42893 37 1PX 0.00704 0.10828 -0.03210 0.02344 0.06412 38 1PY -0.04894 0.01488 -0.04783 -0.04336 -0.07848 39 1PZ 0.06147 -0.01229 -0.02405 0.00144 -0.00840 40 16 H 1S 0.09111 -0.02659 -0.03087 0.00434 0.14881 41 17 C 1S 0.30954 0.25376 0.33851 -0.05785 0.09635 42 1PX -0.00854 0.11346 0.07974 -0.02644 -0.17214 43 1PY 0.06107 0.01452 -0.17188 0.29622 0.00997 44 1PZ 0.00891 0.04447 0.04246 -0.01416 -0.10117 45 18 C 1S 0.30953 0.25379 -0.33849 -0.05785 0.09638 46 1PX -0.00848 0.11348 -0.07960 -0.02621 -0.17218 47 1PY -0.06109 -0.01448 -0.17188 -0.29622 -0.00997 48 1PZ 0.00882 0.04445 -0.04270 -0.01460 -0.10119 49 19 O 1S 0.15909 0.26043 -0.53775 -0.49635 -0.08759 50 1PX -0.03470 -0.02726 0.07961 0.06812 -0.02824 51 1PY -0.07094 -0.09476 0.15726 0.09394 0.01782 52 1PZ -0.01470 -0.01732 0.04008 0.03438 -0.01843 53 20 O 1S 0.15909 0.26038 0.53778 -0.49635 -0.08753 54 1PX -0.03476 -0.02732 -0.07974 0.06820 -0.02822 55 1PY 0.07094 0.09475 0.15727 -0.09394 -0.01780 56 1PZ -0.01460 -0.01718 -0.03986 0.03424 -0.01845 57 21 O 1S 0.36470 0.46648 0.00002 0.51376 -0.36233 58 1PX -0.10824 -0.08290 0.00005 -0.09881 -0.02996 59 1PY 0.00000 0.00001 -0.12650 0.00000 0.00000 60 1PZ -0.05331 -0.05017 -0.00010 -0.05350 -0.02056 61 22 H 1S 0.06867 -0.05210 -0.01734 -0.01106 -0.05013 62 23 H 1S 0.06867 -0.05210 0.01734 -0.01107 -0.05016 6 7 8 9 10 O O O O O Eigenvalues -- -1.21135 -1.18014 -0.97379 -0.90028 -0.87294 1 1 C 1S -0.45817 0.00503 0.13880 0.35173 0.02944 2 1PX -0.01889 0.08563 -0.13001 0.03906 0.01569 3 1PY 0.00846 -0.01293 -0.00652 -0.05737 -0.00269 4 1PZ 0.00275 0.16196 0.06993 -0.05070 -0.21413 5 2 C 1S -0.17711 -0.40572 0.13794 -0.20168 0.10217 6 1PX -0.07396 0.00940 0.02103 0.17561 0.02009 7 1PY 0.11054 -0.11653 -0.08445 -0.16589 -0.06189 8 1PZ -0.03551 0.03961 0.02853 0.06012 -0.02399 9 3 C 1S 0.17723 -0.40572 -0.13795 -0.20168 -0.10215 10 1PX 0.07387 0.00931 -0.02096 0.17547 -0.02005 11 1PY 0.11051 0.11648 -0.08441 0.16594 -0.06196 12 1PZ 0.03570 0.03980 -0.02867 0.06039 0.02389 13 4 C 1S 0.45819 0.00504 -0.13880 0.35172 -0.02946 14 1PX 0.01882 0.08562 0.13001 0.03901 -0.01568 15 1PY 0.00847 0.01274 -0.00629 0.05749 -0.00306 16 1PZ -0.00271 0.16199 -0.06994 -0.05060 0.21413 17 5 C 1S 0.21030 0.44434 -0.14826 -0.15766 0.32809 18 1PX -0.00285 0.02451 0.03037 -0.00477 0.00055 19 1PY 0.10343 -0.08791 -0.07102 0.10718 0.15104 20 1PZ -0.08357 0.02865 0.02366 -0.14709 0.01851 21 6 C 1S -0.21023 0.44433 0.14827 -0.15767 -0.32809 22 1PX 0.00274 0.02445 -0.03032 -0.00469 -0.00066 23 1PY 0.10331 0.08789 -0.07101 -0.10694 0.15107 24 1PZ 0.08374 0.02880 -0.02377 -0.14727 -0.01825 25 7 H 1S -0.06821 -0.13713 0.06803 -0.10959 0.05926 26 8 H 1S -0.07704 0.15226 0.07626 -0.08613 -0.16522 27 9 H 1S 0.17520 0.00573 -0.05869 0.16858 -0.01455 28 10 H 1S 0.07707 0.15227 -0.07625 -0.08613 0.16522 29 11 H 1S -0.17520 0.00573 0.05869 0.16858 0.01454 30 12 H 1S 0.06825 -0.13712 -0.06803 -0.10959 -0.05926 31 13 C 1S -0.25197 -0.05025 -0.27795 -0.02066 0.20292 32 1PX 0.05912 0.02730 -0.12396 -0.23403 -0.05054 33 1PY 0.11842 -0.01402 0.11600 -0.06912 -0.09963 34 1PZ -0.05594 0.04903 -0.01650 0.03019 -0.05008 35 14 H 1S -0.09152 -0.03918 -0.11919 -0.00661 0.12668 36 15 C 1S 0.25180 -0.05025 0.27795 -0.02067 -0.20292 37 1PX -0.05924 0.02729 0.12387 -0.23408 0.05064 38 1PY 0.11832 0.01396 0.11608 0.06887 -0.09967 39 1PZ 0.05614 0.04905 0.01667 0.03031 0.04992 40 16 H 1S 0.09146 -0.03918 0.11919 -0.00662 -0.12669 41 17 C 1S -0.06114 0.00086 -0.34656 -0.18232 -0.15517 42 1PX 0.10224 -0.01900 0.07991 0.07305 -0.15461 43 1PY -0.03762 0.00129 -0.10900 -0.04518 -0.11314 44 1PZ 0.03186 0.01565 0.05433 0.07401 -0.10584 45 18 C 1S 0.06110 0.00087 0.34657 -0.18231 0.15518 46 1PX -0.10214 -0.01899 -0.07983 0.07302 0.15471 47 1PY -0.03764 -0.00133 -0.10898 0.04511 -0.11318 48 1PZ -0.03187 0.01564 -0.05448 0.07408 0.10567 49 19 O 1S -0.14178 -0.01930 -0.27846 0.08547 -0.13851 50 1PX -0.01554 -0.00492 -0.05307 0.03534 0.02764 51 1PY 0.01592 0.00217 -0.09551 0.04186 -0.12637 52 1PZ -0.00089 0.00651 -0.03326 0.03335 0.02934 53 20 O 1S 0.14182 -0.01930 0.27846 0.08547 0.13851 54 1PX 0.01554 -0.00492 0.05314 0.03537 -0.02753 55 1PY 0.01594 -0.00218 -0.09551 -0.04189 -0.12634 56 1PZ 0.00092 0.00650 0.03312 0.03329 -0.02953 57 21 O 1S 0.00007 -0.02986 0.00000 0.21895 -0.00001 58 1PX 0.00001 -0.00733 -0.00011 0.12295 -0.00015 59 1PY 0.00149 -0.00001 0.26262 0.00000 0.36561 60 1PZ 0.00001 0.00997 0.00020 0.08516 0.00027 61 22 H 1S 0.08017 0.16974 -0.04624 -0.08251 0.16777 62 23 H 1S -0.08015 0.16974 0.04625 -0.08251 -0.16777 11 12 13 14 15 O O O O O Eigenvalues -- -0.84150 -0.79577 -0.69192 -0.68029 -0.66675 1 1 C 1S -0.05915 0.16645 0.02005 -0.20153 -0.06349 2 1PX 0.19792 -0.03332 -0.08106 -0.14472 0.16002 3 1PY -0.00054 -0.12656 -0.21343 0.04957 0.06904 4 1PZ 0.12626 0.06962 -0.04650 0.04745 -0.09102 5 2 C 1S -0.31591 0.00749 0.00732 0.22649 0.00996 6 1PX -0.00660 -0.00909 -0.06335 -0.11362 -0.01706 7 1PY 0.19107 -0.07688 -0.14311 -0.13218 0.10477 8 1PZ 0.00117 0.04383 -0.03932 -0.03451 -0.09736 9 3 C 1S 0.31591 0.00748 0.00739 -0.22649 0.00996 10 1PX 0.00644 -0.00915 -0.06350 0.11370 -0.01697 11 1PY 0.19108 0.07679 0.14316 -0.13209 -0.10462 12 1PZ -0.00085 0.04396 -0.03909 0.03427 -0.09754 13 4 C 1S 0.05915 0.16645 0.01999 0.20153 -0.06350 14 1PX -0.19792 -0.03342 -0.08129 0.14466 0.16007 15 1PY -0.00049 0.12642 0.21343 0.04985 -0.06877 16 1PZ -0.12625 0.06983 -0.04613 -0.04739 -0.09114 17 5 C 1S -0.21156 -0.07947 0.04625 -0.12434 0.00962 18 1PX -0.03672 0.00267 -0.09410 0.02507 0.15168 19 1PY -0.09696 0.11012 0.06373 -0.04865 -0.06082 20 1PZ -0.02188 -0.09227 0.14999 -0.10064 0.04989 21 6 C 1S 0.21156 -0.07948 0.04621 0.12436 0.00961 22 1PX 0.03679 0.00276 -0.09404 -0.02507 0.15163 23 1PY -0.09696 -0.10997 -0.06404 -0.04887 0.06086 24 1PZ 0.02172 -0.09245 0.14985 0.10062 0.04998 25 7 H 1S -0.19473 0.02509 0.09504 0.22078 -0.00582 26 8 H 1S 0.09414 -0.04040 0.13632 0.11579 -0.06968 27 9 H 1S 0.02704 0.14278 0.14978 0.11712 -0.07500 28 10 H 1S -0.09414 -0.04040 0.13636 -0.11574 -0.06967 29 11 H 1S -0.02704 0.14278 0.14981 -0.11707 -0.07500 30 12 H 1S 0.19473 0.02509 0.09510 -0.22073 -0.00582 31 13 C 1S 0.14022 -0.19771 0.03343 -0.02682 0.04478 32 1PX 0.02887 0.13996 0.04415 0.19484 -0.16556 33 1PY -0.06806 -0.19167 -0.16292 0.01336 -0.07818 34 1PZ 0.01589 0.19640 -0.28237 -0.03003 0.03303 35 14 H 1S 0.05992 -0.15009 0.22648 0.00069 0.02452 36 15 C 1S -0.14022 -0.19770 0.03341 0.02684 0.04480 37 1PX -0.02880 0.13981 0.04407 -0.19484 -0.16562 38 1PY -0.06805 0.19147 0.16340 0.01319 0.07800 39 1PZ -0.01600 0.19670 -0.28211 0.02997 0.03314 40 16 H 1S -0.05993 -0.15009 0.22647 -0.00061 0.02455 41 17 C 1S -0.10437 0.30020 0.01203 0.12156 0.02914 42 1PX -0.19453 -0.07368 0.10810 -0.15582 -0.00959 43 1PY -0.10634 -0.01616 -0.14133 -0.17254 -0.25814 44 1PZ -0.08537 0.00841 -0.17913 -0.12974 0.19178 45 18 C 1S 0.10438 0.30020 0.01208 -0.12156 0.02913 46 1PX 0.19461 -0.07369 0.10792 0.15600 -0.00978 47 1PY -0.10631 0.01609 0.14175 -0.17257 0.25781 48 1PZ 0.08520 0.00844 -0.17895 0.12942 0.19217 49 19 O 1S -0.09468 -0.22063 -0.10767 0.11197 -0.20225 50 1PX 0.05814 -0.12759 -0.02943 0.20382 -0.21346 51 1PY -0.11842 -0.16769 -0.09920 0.05697 -0.24445 52 1PZ 0.02013 -0.04000 -0.17315 0.14078 0.03788 53 20 O 1S 0.09467 -0.22064 -0.10762 -0.11199 -0.20228 54 1PX -0.05805 -0.12772 -0.02942 -0.20386 -0.21368 55 1PY -0.11843 0.16765 0.09940 0.05703 0.24425 56 1PZ -0.02031 -0.03976 -0.17297 -0.14076 0.03822 57 21 O 1S 0.00000 -0.21980 0.10776 0.00002 0.14321 58 1PX -0.00014 -0.19411 0.28732 -0.00006 0.20149 59 1PY 0.35423 -0.00003 0.00016 0.27216 -0.00018 60 1PZ 0.00026 -0.06599 -0.12190 0.00018 0.36715 61 22 H 1S -0.12542 -0.02223 0.01700 -0.08262 0.09729 62 23 H 1S 0.12542 -0.02223 0.01699 0.08263 0.09728 16 17 18 19 20 O O O O O Eigenvalues -- -0.66133 -0.63028 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0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854565 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901086 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877076 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901086 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877075 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854565 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.136891 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856574 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136891 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856574 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694828 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694828 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.255581 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.255583 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249040 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901722 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.901719 Mulliken charges: 1 1 C -0.068369 2 C -0.162877 3 C -0.162878 4 C -0.068368 5 C -0.165912 6 C -0.165913 7 H 0.145435 8 H 0.098914 9 H 0.122924 10 H 0.098914 11 H 0.122925 12 H 0.145435 13 C -0.136891 14 H 0.143426 15 C -0.136891 16 H 0.143426 17 C 0.305172 18 C 0.305172 19 O -0.255581 20 O -0.255583 21 O -0.249040 22 H 0.098278 23 H 0.098281 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054557 2 C -0.017442 3 C -0.017443 4 C 0.054556 5 C 0.031280 6 C 0.031282 13 C 0.006535 15 C 0.006535 17 C 0.305172 18 C 0.305172 19 O -0.255581 20 O -0.255583 21 O -0.249040 APT charges: 1 1 C -0.068369 2 C -0.162877 3 C -0.162878 4 C -0.068368 5 C -0.165912 6 C -0.165913 7 H 0.145435 8 H 0.098914 9 H 0.122924 10 H 0.098914 11 H 0.122925 12 H 0.145435 13 C -0.136891 14 H 0.143426 15 C -0.136891 16 H 0.143426 17 C 0.305172 18 C 0.305172 19 O -0.255581 20 O -0.255583 21 O -0.249040 22 H 0.098278 23 H 0.098281 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054557 2 C -0.017442 3 C -0.017443 4 C 0.054556 5 C 0.031280 6 C 0.031282 13 C 0.006535 15 C 0.006535 17 C 0.305172 18 C 0.305172 19 O -0.255581 20 O -0.255583 21 O -0.249040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8668 Y= -0.0007 Z= -1.7918 Tot= 5.1861 N-N= 4.764860018133D+02 E-N=-8.545577598237D+02 KE=-4.742592515793D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.595797 -1.445759 2 O -1.480921 -1.308831 3 O -1.454454 -1.223994 4 O -1.374221 -1.142138 5 O -1.214891 -1.105453 6 O -1.211354 -1.130266 7 O -1.180140 -1.110599 8 O -0.973792 -0.882374 9 O -0.900275 -0.832235 10 O -0.872942 -0.814204 11 O -0.841500 -0.781986 12 O -0.795772 -0.740518 13 O -0.691918 -0.656550 14 O -0.680287 -0.640831 15 O -0.666746 -0.605135 16 O -0.661331 -0.627836 17 O -0.630283 -0.596403 18 O -0.597664 -0.543563 19 O -0.585837 -0.543841 20 O -0.568232 -0.531498 21 O -0.552457 -0.513783 22 O -0.550131 -0.511368 23 O -0.531694 -0.490319 24 O -0.516813 -0.512315 25 O -0.512516 -0.513581 26 O -0.507046 -0.484246 27 O -0.487872 -0.489366 28 O -0.460282 -0.422206 29 O -0.447601 -0.430101 30 O -0.442725 -0.431762 31 O -0.431109 -0.448470 32 O -0.429494 -0.405990 33 O -0.418027 -0.408773 34 O -0.387565 -0.386667 35 V 0.005793 -0.265585 36 V 0.020462 -0.267389 37 V 0.034949 -0.243780 38 V 0.055021 -0.247852 39 V 0.079328 -0.237613 40 V 0.090189 -0.241515 41 V 0.090830 -0.210553 42 V 0.102733 -0.241848 43 V 0.113019 -0.227710 44 V 0.120141 -0.251887 45 V 0.124976 -0.257670 46 V 0.125305 -0.246427 47 V 0.127779 -0.263295 48 V 0.132259 -0.243200 49 V 0.133601 -0.279674 50 V 0.135833 -0.286445 51 V 0.144991 -0.256152 52 V 0.149583 -0.234516 53 V 0.157504 -0.225466 54 V 0.160875 -0.261387 55 V 0.160920 -0.260367 56 V 0.165968 -0.271421 57 V 0.166750 -0.252623 58 V 0.179639 -0.196902 59 V 0.188007 -0.105481 60 V 0.193406 -0.174028 61 V 0.219804 -0.080523 62 V 0.223649 -0.089230 Total kinetic energy from orbitals=-4.742592515793D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.605 -0.023 94.487 9.240 0.046 39.878 This type of calculation cannot be archived. REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 2 11:01:10 2015.