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-22129.inp" -scrdir="/Users/tam10/Documents/CompLab/DA/" Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 22130. 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=50,calcall) am1 geom=allcheck guess=read gfprint pop= always ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,29=7,38=1,42=50,44=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=50,44=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=50,44=3,71=1/23(-9); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=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 = 50 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 -1.747616 -1.408953 0.325702 2 6 0 -2.369998 -0.724456 -0.648940 3 6 0 -2.370607 0.723506 -0.647747 4 6 0 -1.748781 1.406921 0.328009 5 6 0 -1.122684 0.759231 1.505845 6 6 0 -1.122106 -0.762675 1.504625 7 1 0 -2.873543 -1.232467 -1.484815 8 1 0 -1.667102 -1.128422 2.419646 9 1 0 -1.702351 2.507790 0.317896 10 1 0 -1.667876 1.123095 2.421499 11 1 0 -1.700258 -2.509765 0.313779 12 1 0 -2.874599 1.232469 -1.482773 13 6 0 0.508753 -0.674151 -1.342675 14 1 0 -0.063791 -1.377518 -1.948048 15 6 0 0.508206 0.676718 -1.341643 16 1 0 -0.064914 1.380545 -1.945936 17 6 0 1.469373 -1.136388 -0.293591 18 6 0 1.468468 1.138129 -0.291869 19 8 0 1.832717 2.223880 0.121455 20 8 0 1.834464 -2.222474 0.118106 21 8 0 2.032464 0.000628 0.322568 22 1 0 -0.064072 1.131238 1.606223 23 1 0 -0.063220 -1.134036 1.604501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343810 0.000000 3 C 2.425511 1.447962 0.000000 4 C 2.815875 2.425511 1.343810 0.000000 5 C 2.546429 2.898313 2.489286 1.482834 0.000000 6 C 1.482834 2.489285 2.898309 2.546428 1.521907 7 H 2.139353 1.100145 2.186197 3.393787 3.997051 8 H 2.114186 3.173874 3.651501 3.287793 2.166716 9 H 3.917012 3.439177 2.136049 1.101894 2.191961 10 H 3.287854 3.651577 3.173921 2.114191 1.126078 11 H 1.101894 2.136049 3.439177 3.917012 3.527172 12 H 3.393787 2.186197 1.100145 2.139353 3.496426 13 C 2.900797 2.961588 3.275223 3.495497 3.581932 14 H 2.829522 2.726309 3.380308 3.971488 4.197180 15 C 3.495540 3.275238 2.961629 2.900848 3.282498 16 H 3.971540 3.380331 2.726393 2.829651 3.663290 17 C 3.287375 3.877722 4.281364 4.148653 3.681046 18 C 4.148762 4.281419 3.877766 3.287429 3.176383 19 O 5.104702 5.191243 4.528878 3.679296 3.577168 20 O 3.679159 4.528788 5.191142 5.104529 4.422795 21 O 4.034344 4.566316 4.566300 4.034290 3.454067 22 H 3.305544 3.721109 3.250651 2.132622 1.126554 23 H 2.132626 3.250688 3.721171 3.305602 2.171786 6 7 8 9 10 6 C 0.000000 7 H 3.496425 0.000000 8 H 1.126079 4.087927 0.000000 9 H 3.527173 4.314045 4.200075 0.000000 10 H 2.166714 4.718219 2.251517 2.518673 0.000000 11 H 2.191961 2.498605 2.518707 5.017556 4.200142 12 H 3.997047 2.464938 4.718128 2.498603 4.087968 13 C 3.282478 3.431012 4.369871 4.215593 4.704977 14 H 3.663197 2.851373 4.659335 4.786961 5.283851 15 C 3.582040 3.886092 4.705081 3.315638 4.369876 16 H 4.197311 3.863788 5.283959 3.012776 4.659426 17 C 3.176320 4.504349 4.147191 4.869679 4.724331 18 C 3.681240 5.088802 4.724549 3.507403 4.147197 19 O 4.423082 6.056015 5.363613 3.551887 4.330829 20 O 3.576976 5.070976 4.330705 5.909685 5.363286 21 O 3.454158 5.371783 4.399918 4.498302 4.399768 22 H 2.171788 4.799452 2.887459 2.497727 1.799146 23 H 1.126553 4.177496 1.799147 4.195830 2.887394 11 12 13 14 15 11 H 0.000000 12 H 4.314046 0.000000 13 C 3.315577 3.886116 0.000000 14 H 3.012618 3.863826 1.090416 0.000000 15 C 4.215615 3.431056 1.350869 2.216933 0.000000 16 H 4.786979 2.851452 2.216932 2.758063 1.090416 17 C 3.507367 5.088785 1.495671 2.268472 2.304259 18 C 4.869781 4.504374 2.304258 3.379235 1.495671 19 O 5.909848 5.071022 3.506443 4.566142 2.507727 20 O 3.551773 6.055966 2.507728 2.930242 3.506443 21 O 4.498374 5.371774 2.355856 3.383676 2.355856 22 H 4.195761 4.177464 3.504791 4.350482 3.037105 23 H 2.497696 4.799527 3.037185 3.560883 3.505014 16 17 18 19 20 16 H 0.000000 17 C 3.379235 0.000000 18 C 2.268472 2.274518 0.000000 19 O 2.930242 3.405243 1.217526 0.000000 20 O 4.566142 1.217526 3.405244 4.446356 0.000000 21 O 3.383677 1.410506 1.410507 2.241248 2.241248 22 H 3.560897 3.332097 2.439566 2.645036 4.131140 23 H 4.350715 2.439590 3.332420 4.131538 2.644858 21 22 23 21 O 0.000000 22 H 2.705829 0.000000 23 H 2.706050 2.265274 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): 1.1471947 0.7873517 0.6324477 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 460.6010229058 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 0.000127 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) = -0.845450429053E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-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=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.61D-04 Max=4.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.46D-07 Max=4.49D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.98D-08 Max=7.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.65D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.71D-09 Max=2.25D-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 -- -1.55919 -1.45928 -1.43510 -1.38811 -1.27075 Alpha occ. eigenvalues -- -1.17616 -1.17384 -0.98420 -0.89433 -0.84695 Alpha occ. eigenvalues -- -0.84368 -0.83417 -0.68956 -0.66155 -0.65073 Alpha occ. eigenvalues -- -0.64818 -0.62298 -0.60695 -0.58059 -0.56771 Alpha occ. eigenvalues -- -0.56331 -0.56253 -0.56141 -0.52826 -0.50461 Alpha occ. eigenvalues -- -0.47284 -0.46707 -0.45094 -0.44607 -0.44537 Alpha occ. eigenvalues -- -0.43841 -0.43378 -0.41478 -0.33668 Alpha virt. eigenvalues -- -0.05118 -0.00128 0.03984 0.04181 0.05054 Alpha virt. eigenvalues -- 0.06376 0.07131 0.08827 0.12676 0.12717 Alpha virt. eigenvalues -- 0.12929 0.13379 0.13529 0.14118 0.14237 Alpha virt. eigenvalues -- 0.14734 0.14819 0.16032 0.16548 0.16856 Alpha virt. eigenvalues -- 0.17449 0.17884 0.18194 0.19752 0.19762 Alpha virt. eigenvalues -- 0.20870 0.21269 0.21535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153080 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153078 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154035 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.141653 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.141655 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 0.870208 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900478 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869046 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900478 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869045 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870208 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 4.149022 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808477 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.149025 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808478 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.683141 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.683142 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 6.235922 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.235924 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.259970 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.904953 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.904948 Mulliken charges: 1 1 C -0.154034 2 C -0.153080 3 C -0.153078 4 C -0.154035 5 C -0.141653 6 C -0.141655 7 H 0.129792 8 H 0.099522 9 H 0.130954 10 H 0.099522 11 H 0.130955 12 H 0.129792 13 C -0.149022 14 H 0.191523 15 C -0.149025 16 H 0.191522 17 C 0.316859 18 C 0.316858 19 O -0.235922 20 O -0.235924 21 O -0.259970 22 H 0.095047 23 H 0.095052 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023080 2 C -0.023288 3 C -0.023286 4 C -0.023080 5 C 0.052917 6 C 0.052918 13 C 0.042501 15 C 0.042497 17 C 0.316859 18 C 0.316858 19 O -0.235922 20 O -0.235924 21 O -0.259970 APT charges: 1 1 C -0.154034 2 C -0.153080 3 C -0.153078 4 C -0.154035 5 C -0.141653 6 C -0.141655 7 H 0.129792 8 H 0.099522 9 H 0.130954 10 H 0.099522 11 H 0.130955 12 H 0.129792 13 C -0.149022 14 H 0.191523 15 C -0.149025 16 H 0.191522 17 C 0.316859 18 C 0.316858 19 O -0.235922 20 O -0.235924 21 O -0.259970 22 H 0.095047 23 H 0.095052 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023080 2 C -0.023288 3 C -0.023286 4 C -0.023080 5 C 0.052917 6 C 0.052918 13 C 0.042501 15 C 0.042497 17 C 0.316859 18 C 0.316858 19 O -0.235922 20 O -0.235924 21 O -0.259970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1940 Y= 0.0007 Z= -2.6788 Tot= 4.1686 N-N= 4.606010229058D+02 E-N=-8.233628159758D+02 KE=-4.696815539429D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.504 -0.048 114.255 25.066 0.052 58.476 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 -0.002862414 -0.000080374 0.001703904 2 6 -0.000613905 -0.000030886 0.000452926 3 6 -0.000613961 0.000029781 0.000452946 4 6 -0.002862448 0.000075362 0.001704003 5 6 -0.001890639 0.000007275 0.001166887 6 6 -0.001890700 -0.000010596 0.001166975 7 1 0.000005748 0.000003587 0.000004600 8 1 -0.000037410 -0.000006176 0.000145959 9 1 -0.000389383 -0.000016891 0.000233538 10 1 -0.000037391 0.000005925 0.000145949 11 1 -0.000389404 0.000016196 0.000233567 12 1 0.000005744 -0.000003581 0.000004589 13 6 0.003083087 0.000011185 -0.002375249 14 1 0.000311338 0.000003177 -0.000247147 15 6 0.003083452 -0.000005137 -0.002375640 16 1 0.000311432 -0.000002562 -0.000247235 17 6 0.001430203 0.000002041 -0.000867167 18 6 0.001430233 0.000000478 -0.000867220 19 8 0.000772033 -0.000044464 -0.000141592 20 8 0.000772840 0.000045343 -0.000142243 21 8 0.000689154 0.000000378 -0.000071203 22 1 -0.000153801 -0.000018853 -0.000040599 23 1 -0.000153809 0.000018793 -0.000040545 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083452 RMS 0.001019252 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 = 0.000000079 at pt 69 Maximum DWI gradient std dev = 0.004121453 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.57098 # 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 -1.760354 -1.409279 0.333407 2 6 0 -2.373097 -0.724515 -0.646878 3 6 0 -2.373707 0.723560 -0.645685 4 6 0 -1.761519 1.407224 0.335714 5 6 0 -1.131342 0.759217 1.511113 6 6 0 -1.130764 -0.762676 1.509894 7 1 0 -2.873741 -1.232341 -1.484601 8 1 0 -1.669922 -1.128955 2.427975 9 1 0 -1.722676 2.508410 0.330189 10 1 0 -1.670695 1.123613 2.429827 11 1 0 -1.720584 -2.510421 0.326071 12 1 0 -2.874797 1.232343 -1.482560 13 6 0 0.522780 -0.674030 -1.353519 14 1 0 -0.047023 -1.377361 -1.961524 15 6 0 0.522235 0.676625 -1.352488 16 1 0 -0.048141 1.380421 -1.959417 17 6 0 1.475844 -1.136353 -0.297463 18 6 0 1.474940 1.138106 -0.295741 19 8 0 1.835414 2.223784 0.120959 20 8 0 1.837164 -2.222375 0.117609 21 8 0 2.034842 0.000630 0.322393 22 1 0 -0.071613 1.130478 1.604330 23 1 0 -0.070762 -1.133280 1.602610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343620 0.000000 3 C 2.425659 1.448075 0.000000 4 C 2.816503 2.425660 1.343620 0.000000 5 C 2.546570 2.898334 2.489281 1.482768 0.000000 6 C 1.482768 2.489280 2.898331 2.546569 1.521893 7 H 2.139180 1.100141 2.186175 3.393801 3.997069 8 H 2.115177 3.180055 3.657118 3.289096 2.167002 9 H 3.917871 3.439406 2.135851 1.101885 2.191788 10 H 3.289158 3.657193 3.180102 2.115182 1.125932 11 H 1.101885 2.135852 3.439406 3.917870 3.527330 12 H 3.393801 2.186175 1.100141 2.139180 3.496507 13 C 2.932407 2.981274 3.293012 3.521810 3.605056 14 H 2.864128 2.750477 3.399817 3.996337 4.218995 15 C 3.521853 3.293027 2.981317 2.932462 3.307771 16 H 3.996391 3.399844 2.750567 2.864264 3.688332 17 C 3.308393 3.886651 4.289473 4.165479 3.696154 18 C 4.165588 4.289527 3.886694 3.308448 3.193898 19 O 5.116036 5.195538 4.533775 3.694702 3.588750 20 O 3.694568 4.533688 5.195438 5.115865 4.432129 21 O 4.048639 4.571133 4.571117 4.048586 3.466011 22 H 3.304157 3.715611 3.244655 2.131140 1.126743 23 H 2.131144 3.244693 3.715675 3.304216 2.171346 6 7 8 9 10 6 C 0.000000 7 H 3.496506 0.000000 8 H 1.125933 4.094890 0.000000 9 H 3.527331 4.314120 4.199275 0.000000 10 H 2.167000 4.724467 2.252569 2.515719 0.000000 11 H 2.191788 2.498359 2.515753 5.018833 4.199343 12 H 3.997065 2.464685 4.724377 2.498357 4.094931 13 C 3.307748 3.444597 4.394838 4.243215 4.728273 14 H 3.688234 2.870334 4.686492 4.812377 5.308027 15 C 3.605166 3.897981 4.728380 3.350591 4.394844 16 H 4.219130 3.877627 5.308140 3.052658 4.686587 17 C 3.193835 4.509701 4.162201 4.889660 4.737750 18 C 3.696347 5.093469 4.737969 3.534724 4.162206 19 O 4.432414 6.057950 5.371272 3.575583 4.339822 20 O 3.588562 5.073447 4.339702 5.924354 5.370947 21 O 3.466101 5.373977 4.408482 4.517518 4.408331 22 H 2.171348 4.793363 2.887563 2.499627 1.799599 23 H 1.126742 4.171016 1.799600 4.196400 2.887497 11 12 13 14 15 11 H 0.000000 12 H 4.314121 0.000000 13 C 3.350528 3.898005 0.000000 14 H 3.052495 3.877662 1.090422 0.000000 15 C 4.243237 3.444643 1.350656 2.216718 0.000000 16 H 4.812398 2.870419 2.216717 2.757783 1.090421 17 C 3.534687 5.093452 1.495770 2.268548 2.304201 18 C 4.889762 4.509726 2.304200 3.379168 1.495769 19 O 5.924516 5.073492 3.506340 4.566021 2.507825 20 O 3.575471 6.057903 2.507826 2.930358 3.506341 21 O 4.517589 5.373968 2.355882 3.383681 2.355882 22 H 4.196331 4.170984 3.515455 4.359492 3.049822 23 H 2.499596 4.793439 3.049902 3.572561 3.515680 16 17 18 19 20 16 H 0.000000 17 C 3.379168 0.000000 18 C 2.268547 2.274460 0.000000 19 O 2.930359 3.405127 1.217489 0.000000 20 O 4.566021 1.217489 3.405128 4.446161 0.000000 21 O 3.383681 1.410472 1.410473 2.241152 2.241152 22 H 3.572578 3.339157 2.449930 2.651878 4.134658 23 H 4.359729 2.449955 3.339479 4.135054 2.651705 21 22 23 21 O 0.000000 22 H 2.712393 0.000000 23 H 2.712614 2.263759 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): 1.1443366 0.7816165 0.6295912 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 460.0208971912 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= -0.000280 0.000000 0.000117 Rot= 1.000000 0.000000 0.000033 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) = -0.852069815427E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.97D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.60D-04 Max=4.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.01D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.39D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.84D-08 Max=7.80D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.64D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=2.22D-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 -- -1.55910 -1.45944 -1.43452 -1.38836 -1.27128 Alpha occ. eigenvalues -- -1.17569 -1.17347 -0.98444 -0.89399 -0.84659 Alpha occ. eigenvalues -- -0.84392 -0.83442 -0.68966 -0.66123 -0.65053 Alpha occ. eigenvalues -- -0.64837 -0.62257 -0.60716 -0.58058 -0.56742 Alpha occ. eigenvalues -- -0.56362 -0.56265 -0.56150 -0.52796 -0.50424 Alpha occ. eigenvalues -- -0.47294 -0.46703 -0.45048 -0.44618 -0.44499 Alpha occ. eigenvalues -- -0.43858 -0.43345 -0.41572 -0.33643 Alpha virt. eigenvalues -- -0.05143 -0.00082 0.03967 0.04159 0.05034 Alpha virt. eigenvalues -- 0.06419 0.07106 0.08806 0.12706 0.12752 Alpha virt. eigenvalues -- 0.12903 0.13384 0.13532 0.14151 0.14216 Alpha virt. eigenvalues -- 0.14764 0.14853 0.16062 0.16571 0.16889 Alpha virt. eigenvalues -- 0.17485 0.17918 0.18176 0.19791 0.19803 Alpha virt. eigenvalues -- 0.20909 0.21252 0.21518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153981 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153249 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153248 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153981 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.141346 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.141348 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 0.870432 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900665 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869268 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900665 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869267 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870432 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 4.148597 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808473 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.148600 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808473 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.683334 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.683335 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 6.235512 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.235514 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.259859 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.905213 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.905209 Mulliken charges: 1 1 C -0.153981 2 C -0.153249 3 C -0.153248 4 C -0.153981 5 C -0.141346 6 C -0.141348 7 H 0.129568 8 H 0.099335 9 H 0.130732 10 H 0.099335 11 H 0.130733 12 H 0.129568 13 C -0.148597 14 H 0.191527 15 C -0.148600 16 H 0.191527 17 C 0.316666 18 C 0.316665 19 O -0.235512 20 O -0.235514 21 O -0.259859 22 H 0.094787 23 H 0.094791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023248 2 C -0.023680 3 C -0.023679 4 C -0.023249 5 C 0.052776 6 C 0.052778 13 C 0.042931 15 C 0.042927 17 C 0.316666 18 C 0.316665 19 O -0.235512 20 O -0.235514 21 O -0.259859 APT charges: 1 1 C -0.153981 2 C -0.153249 3 C -0.153248 4 C -0.153981 5 C -0.141346 6 C -0.141348 7 H 0.129568 8 H 0.099335 9 H 0.130732 10 H 0.099335 11 H 0.130733 12 H 0.129568 13 C -0.148597 14 H 0.191527 15 C -0.148600 16 H 0.191527 17 C 0.316666 18 C 0.316665 19 O -0.235512 20 O -0.235514 21 O -0.259859 22 H 0.094787 23 H 0.094791 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023248 2 C -0.023680 3 C -0.023679 4 C -0.023249 5 C 0.052776 6 C 0.052778 13 C 0.042931 15 C 0.042927 17 C 0.316666 18 C 0.316665 19 O -0.235512 20 O -0.235514 21 O -0.259859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1489 Y= 0.0007 Z= -2.7072 Tot= 4.1527 N-N= 4.600208971912D+02 E-N=-8.222184558331D+02 KE=-4.695676199647D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 42.900 -0.048 114.199 25.023 0.052 58.820 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 -0.002598844 -0.000057436 0.001534439 2 6 -0.000676883 -0.000024912 0.000480773 3 6 -0.000676951 0.000023697 0.000480800 4 6 -0.002598883 0.000052909 0.001534518 5 6 -0.001790992 0.000005953 0.001089690 6 6 -0.001791051 -0.000009079 0.001089767 7 1 -0.000006749 0.000003084 0.000011628 8 1 -0.000047717 -0.000005764 0.000131320 9 1 -0.000344560 -0.000016220 0.000204480 10 1 -0.000047698 0.000005527 0.000131313 11 1 -0.000344577 0.000015609 0.000204506 12 1 -0.000006756 -0.000003100 0.000011621 13 6 0.002912370 0.000007502 -0.002212072 14 1 0.000305166 0.000003253 -0.000237540 15 6 0.002912688 -0.000001826 -0.002212403 16 1 0.000305249 -0.000002657 -0.000237613 17 6 0.001331947 0.000002746 -0.000795236 18 6 0.001331973 -0.000000419 -0.000795278 19 8 0.000745996 -0.000041781 -0.000152635 20 8 0.000746710 0.000042653 -0.000153193 21 8 0.000633662 0.000000340 -0.000056548 22 1 -0.000147046 -0.000016395 -0.000026194 23 1 -0.000147054 0.000016316 -0.000026144 ------------------------------------------------------------------- Cartesian Forces: Max 0.002912688 RMS 0.000949718 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= -0.0000001582 Current lowest Hessian eigenvalue = 0.0000003126 Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000070 at pt 68 Maximum DWI gradient std dev = 0.003828866 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.83629 # 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 -1.772768 -1.409529 0.340848 2 6 0 -2.376722 -0.724563 -0.644515 3 6 0 -2.377332 0.723601 -0.643322 4 6 0 -1.773934 1.407452 0.343155 5 6 0 -1.140117 0.759204 1.516383 6 6 0 -1.139540 -0.762678 1.515164 7 1 0 -2.874675 -1.232225 -1.483932 8 1 0 -1.673403 -1.129460 2.435968 9 1 0 -1.741971 2.508860 0.341739 10 1 0 -1.674176 1.124103 2.437820 11 1 0 -1.739878 -2.510906 0.337620 12 1 0 -2.875732 1.232226 -1.481891 13 6 0 0.537021 -0.673922 -1.364379 14 1 0 -0.029444 -1.377246 -1.975505 15 6 0 0.536477 0.676545 -1.363350 16 1 0 -0.030557 1.380342 -1.973402 17 6 0 1.482322 -1.136318 -0.301270 18 6 0 1.481418 1.138082 -0.299549 19 8 0 1.838197 2.223690 0.120398 20 8 0 1.839950 -2.222277 0.117045 21 8 0 2.037171 0.000631 0.322283 22 1 0 -0.079401 1.129768 1.603052 23 1 0 -0.078550 -1.132574 1.601335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343458 0.000000 3 C 2.425764 1.448164 0.000000 4 C 2.816982 2.425764 1.343458 0.000000 5 C 2.546670 2.898315 2.489235 1.482704 0.000000 6 C 1.482704 2.489234 2.898313 2.546669 1.521883 7 H 2.139032 1.100136 2.186145 3.393785 3.997045 8 H 2.116090 3.185588 3.662154 3.290272 2.167275 9 H 3.918510 3.439568 2.135691 1.101873 2.191646 10 H 3.290335 3.662230 3.185634 2.116095 1.125796 11 H 1.101873 2.135692 3.439568 3.918509 3.527437 12 H 3.393785 2.186145 1.100136 2.139032 3.496534 13 C 2.963789 3.001778 3.311563 3.548000 3.628420 14 H 2.899261 2.776193 3.420650 4.021688 4.241614 15 C 3.548043 3.311579 3.001823 2.963846 3.333266 16 H 4.021745 3.420681 2.776288 2.899403 3.714234 17 C 3.329050 3.896098 4.298049 4.182015 3.711341 18 C 4.182123 4.298103 3.896142 3.329105 3.211480 19 O 5.127177 5.200272 4.539188 3.709900 3.600535 20 O 3.709768 4.539102 5.200175 5.127008 4.441641 21 O 4.062577 4.576359 4.576344 4.062524 3.477998 22 H 3.302829 3.710497 3.239083 2.129763 1.126920 23 H 2.129767 3.239122 3.710562 3.302889 2.170936 6 7 8 9 10 6 C 0.000000 7 H 3.496533 0.000000 8 H 1.125797 4.101125 0.000000 9 H 3.527437 4.314140 4.198556 0.000000 10 H 2.167273 4.730076 2.253564 2.513107 0.000000 11 H 2.191647 2.498167 2.513140 5.019768 4.198624 12 H 3.997042 2.464452 4.729986 2.498166 4.101166 13 C 3.333242 3.459142 4.419969 4.270216 4.751737 14 H 3.714132 2.891023 4.714350 4.837787 5.332854 15 C 3.628531 3.910742 4.751846 3.384676 4.419976 16 H 4.241754 3.892826 5.332973 3.092308 4.714449 17 C 3.211417 4.515674 4.177454 4.908854 4.751379 18 C 3.711535 5.098692 4.751599 3.560971 4.177458 19 O 4.441924 6.060395 5.379295 3.598322 4.349287 20 O 3.600350 5.076516 4.349173 5.938375 5.378972 21 O 3.478089 5.376670 4.417367 4.535803 4.417215 22 H 2.170939 4.787697 2.887682 2.501389 1.800049 23 H 1.126920 4.164987 1.800050 4.196855 2.887615 11 12 13 14 15 11 H 0.000000 12 H 4.314141 0.000000 13 C 3.384609 3.910766 0.000000 14 H 3.092138 3.892859 1.090424 0.000000 15 C 4.270238 3.459192 1.350467 2.216542 0.000000 16 H 4.837810 2.891114 2.216542 2.757589 1.090423 17 C 3.560933 5.098676 1.495862 2.268600 2.304150 18 C 4.908955 4.515700 2.304149 3.379113 1.495861 19 O 5.938535 5.076560 3.506248 4.565921 2.507916 20 O 3.598211 6.060350 2.507916 2.930440 3.506248 21 O 4.535874 5.376662 2.355908 3.383678 2.355908 22 H 4.196786 4.164954 3.526886 4.369633 3.063374 23 H 2.501357 4.787775 3.063454 3.585535 3.527113 16 17 18 19 20 16 H 0.000000 17 C 3.379113 0.000000 18 C 2.268600 2.274400 0.000000 19 O 2.930440 3.405011 1.217453 0.000000 20 O 4.565921 1.217453 3.405012 4.445968 0.000000 21 O 3.383678 1.410436 1.410437 2.241057 2.241057 22 H 3.585555 3.346725 2.460917 2.659344 4.138639 23 H 4.369874 2.460943 3.347049 4.139033 2.659175 21 22 23 21 O 0.000000 22 H 2.719411 0.000000 23 H 2.719633 2.262343 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): 1.1415619 0.7758635 0.6266835 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 459.4392154296 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= -0.000276 0.000000 0.000108 Rot= 1.000000 0.000000 0.000037 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) = -0.858235909006E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.00D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.71D-08 Max=7.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.64D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=2.19D-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 -- -1.55902 -1.45960 -1.43396 -1.38860 -1.27177 Alpha occ. eigenvalues -- -1.17523 -1.17311 -0.98468 -0.89363 -0.84623 Alpha occ. eigenvalues -- -0.84415 -0.83466 -0.68976 -0.66091 -0.65032 Alpha occ. eigenvalues -- -0.64855 -0.62217 -0.60737 -0.58056 -0.56719 Alpha occ. eigenvalues -- -0.56385 -0.56278 -0.56157 -0.52766 -0.50388 Alpha occ. eigenvalues -- -0.47304 -0.46696 -0.45004 -0.44625 -0.44463 Alpha occ. eigenvalues -- -0.43873 -0.43312 -0.41661 -0.33616 Alpha virt. eigenvalues -- -0.05166 -0.00038 0.03952 0.04138 0.05014 Alpha virt. eigenvalues -- 0.06461 0.07083 0.08785 0.12736 0.12786 Alpha virt. eigenvalues -- 0.12877 0.13380 0.13544 0.14171 0.14209 Alpha virt. eigenvalues -- 0.14794 0.14888 0.16091 0.16595 0.16921 Alpha virt. eigenvalues -- 0.17521 0.17952 0.18158 0.19830 0.19843 Alpha virt. eigenvalues -- 0.20947 0.21236 0.21502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153922 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153386 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153385 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153922 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.141044 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.141046 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 0.870646 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900852 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869480 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900851 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869480 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870646 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 4.148216 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808481 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.148219 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808482 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.683514 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.683514 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 6.235128 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.235130 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.259746 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.905457 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.905452 Mulliken charges: 1 1 C -0.153922 2 C -0.153386 3 C -0.153385 4 C -0.153922 5 C -0.141044 6 C -0.141046 7 H 0.129354 8 H 0.099148 9 H 0.130520 10 H 0.099149 11 H 0.130520 12 H 0.129354 13 C -0.148216 14 H 0.191519 15 C -0.148219 16 H 0.191518 17 C 0.316486 18 C 0.316486 19 O -0.235128 20 O -0.235130 21 O -0.259746 22 H 0.094543 23 H 0.094548 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023402 2 C -0.024032 3 C -0.024031 4 C -0.023402 5 C 0.052648 6 C 0.052650 13 C 0.043302 15 C 0.043299 17 C 0.316486 18 C 0.316486 19 O -0.235128 20 O -0.235130 21 O -0.259746 APT charges: 1 1 C -0.153922 2 C -0.153386 3 C -0.153385 4 C -0.153922 5 C -0.141044 6 C -0.141046 7 H 0.129354 8 H 0.099148 9 H 0.130520 10 H 0.099149 11 H 0.130520 12 H 0.129354 13 C -0.148216 14 H 0.191519 15 C -0.148219 16 H 0.191518 17 C 0.316486 18 C 0.316486 19 O -0.235128 20 O -0.235130 21 O -0.259746 22 H 0.094543 23 H 0.094548 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023402 2 C -0.024032 3 C -0.024031 4 C -0.023402 5 C 0.052648 6 C 0.052650 13 C 0.043302 15 C 0.043299 17 C 0.316486 18 C 0.316486 19 O -0.235128 20 O -0.235130 21 O -0.259746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1044 Y= 0.0008 Z= -2.7358 Tot= 4.1379 N-N= 4.594392154296D+02 E-N=-8.210712637366D+02 KE=-4.694533383336D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 42.337 -0.048 114.148 24.977 0.052 59.146 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 -0.002357790 -0.000040340 0.001381285 2 6 -0.000737226 -0.000019487 0.000504121 3 6 -0.000737300 0.000018174 0.000504153 4 6 -0.002357835 0.000036252 0.001381351 5 6 -0.001685444 0.000004769 0.001011685 6 6 -0.001685502 -0.000007694 0.001011753 7 1 -0.000019025 0.000002618 0.000018033 8 1 -0.000055034 -0.000005266 0.000118024 9 1 -0.000304035 -0.000014774 0.000178601 10 1 -0.000055015 0.000005043 0.000118019 11 1 -0.000304047 0.000014238 0.000178622 12 1 -0.000019035 -0.000002655 0.000018030 13 6 0.002758716 0.000004425 -0.002066164 14 1 0.000298435 0.000003589 -0.000227296 15 6 0.002758988 0.000000918 -0.002066439 16 1 0.000298507 -0.000003013 -0.000227356 17 6 0.001241306 0.000003467 -0.000729938 18 6 0.001241328 -0.000001313 -0.000729970 19 8 0.000714048 -0.000038689 -0.000157199 20 8 0.000714671 0.000039540 -0.000157673 21 8 0.000570114 0.000000292 -0.000032790 22 1 -0.000139409 -0.000014120 -0.000014448 23 1 -0.000139416 0.000014028 -0.000014403 ------------------------------------------------------------------- Cartesian Forces: Max 0.002758988 RMS 0.000886099 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 = 0.000000064 at pt 68 Maximum DWI gradient std dev = 0.003541120 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 6.10160 # 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 -1.784842 -1.409717 0.348018 2 6 0 -2.380908 -0.724600 -0.641844 3 6 0 -2.381519 0.723631 -0.640651 4 6 0 -1.786007 1.407619 0.350325 5 6 0 -1.148940 0.759192 1.521615 6 6 0 -1.148363 -0.762682 1.520397 7 1 0 -2.876426 -1.232119 -1.482780 8 1 0 -1.677450 -1.129930 2.443616 9 1 0 -1.760210 2.509173 0.352544 10 1 0 -1.678221 1.124558 2.445468 11 1 0 -1.758116 -2.511251 0.348424 12 1 0 -2.877484 1.232117 -1.480739 13 6 0 0.551494 -0.673824 -1.375268 14 1 0 -0.011089 -1.377173 -1.989941 15 6 0 0.550951 0.676475 -1.374241 16 1 0 -0.012198 1.380306 -1.987842 17 6 0 1.488799 -1.136282 -0.305011 18 6 0 1.487895 1.138057 -0.303290 19 8 0 1.841041 2.223599 0.119789 20 8 0 1.842795 -2.222183 0.116435 21 8 0 2.039401 0.000632 0.322279 22 1 0 -0.087354 1.129112 1.602335 23 1 0 -0.086504 -1.131923 1.600620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343320 0.000000 3 C 2.425833 1.448232 0.000000 4 C 2.817337 2.425833 1.343320 0.000000 5 C 2.546736 2.898265 2.489159 1.482643 0.000000 6 C 1.482643 2.489158 2.898263 2.546736 1.521874 7 H 2.138906 1.100130 2.186109 3.393745 3.996988 8 H 2.116918 3.190488 3.666621 3.291323 2.167531 9 H 3.918970 3.439675 2.135561 1.101858 2.191532 10 H 3.291385 3.666696 3.190534 2.116924 1.125671 11 H 1.101858 2.135562 3.439675 3.918970 3.527502 12 H 3.393745 2.186109 1.100130 2.138906 3.496520 13 C 2.994949 3.023156 3.330931 3.574072 3.651978 14 H 2.934844 2.803437 3.442804 4.047499 4.264948 15 C 3.574115 3.330948 3.023203 2.995008 3.358936 16 H 4.047559 3.442837 2.803537 2.934991 3.740889 17 C 3.349319 3.906095 4.307121 4.198244 3.726534 18 C 4.198352 4.307174 3.906139 3.349375 3.229043 19 O 5.138102 5.205460 4.545127 3.724842 3.612421 20 O 3.724712 4.545043 5.205365 5.137935 4.451248 21 O 4.076099 4.581990 4.581975 4.076046 3.489891 22 H 3.301579 3.705803 3.233975 2.128501 1.127085 23 H 2.128504 3.234014 3.705870 3.301639 2.170559 6 7 8 9 10 6 C 0.000000 7 H 3.496519 0.000000 8 H 1.125672 4.106650 0.000000 9 H 3.527502 4.314119 4.197916 0.000000 10 H 2.167529 4.735056 2.254489 2.510819 0.000000 11 H 2.191532 2.498020 2.510853 5.020426 4.197986 12 H 3.996986 2.464237 4.734966 2.498019 4.106690 13 C 3.358911 3.474749 4.445233 4.296600 4.775336 14 H 3.740784 2.913487 4.742817 4.863162 5.358250 15 C 3.652091 3.924465 4.775447 3.417899 4.445241 16 H 4.265091 3.909431 5.358373 3.131659 4.742919 17 C 3.228981 4.522335 4.192866 4.927249 4.765139 18 C 3.726727 5.104530 4.765361 3.586121 4.192868 19 O 4.451529 6.063391 5.387588 3.620046 4.359114 20 O 3.612241 5.080232 4.359004 5.951733 5.387266 21 O 3.489982 5.379895 4.426424 4.553102 4.426270 22 H 2.170561 4.782496 2.887807 2.502996 1.800487 23 H 1.127085 4.159454 1.800488 4.197209 2.887740 11 12 13 14 15 11 H 0.000000 12 H 4.314119 0.000000 13 C 3.417829 3.924490 0.000000 14 H 3.131483 3.909463 1.090423 0.000000 15 C 4.296622 3.474801 1.350299 2.216403 0.000000 16 H 4.863186 2.913584 2.216403 2.757480 1.090422 17 C 3.586081 5.104515 1.495948 2.268630 2.304105 18 C 4.927349 4.522363 2.304104 3.379072 1.495947 19 O 5.951891 5.080275 3.506164 4.565841 2.507998 20 O 3.619937 6.063348 2.507998 2.930485 3.506164 21 O 4.553172 5.379887 2.355934 3.383669 2.355934 22 H 4.197139 4.159420 3.539043 4.380836 3.077713 23 H 2.502964 4.782575 3.077792 3.599716 3.539272 16 17 18 19 20 16 H 0.000000 17 C 3.379072 0.000000 18 C 2.268630 2.274339 0.000000 19 O 2.930486 3.404898 1.217419 0.000000 20 O 4.565841 1.217419 3.404898 4.445783 0.000000 21 O 3.383669 1.410400 1.410401 2.240967 2.240967 22 H 3.599738 3.354733 2.472427 2.667311 4.143012 23 H 4.381081 2.472454 3.355057 4.143406 2.667146 21 22 23 21 O 0.000000 22 H 2.726738 0.000000 23 H 2.726960 2.261036 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): 1.1388708 0.7701073 0.6237313 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 458.8571990460 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= -0.000270 0.000000 0.000099 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) = -0.863989558555E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.59D-04 Max=4.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.86D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.89D-05 Max=2.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.99D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.26D-07 Max=4.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.59D-08 Max=8.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.63D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.16D-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 -- -1.55894 -1.45975 -1.43344 -1.38882 -1.27223 Alpha occ. eigenvalues -- -1.17478 -1.17276 -0.98489 -0.89327 -0.84588 Alpha occ. eigenvalues -- -0.84437 -0.83488 -0.68985 -0.66061 -0.65011 Alpha occ. eigenvalues -- -0.64872 -0.62178 -0.60756 -0.58055 -0.56702 Alpha occ. eigenvalues -- -0.56401 -0.56291 -0.56163 -0.52736 -0.50353 Alpha occ. eigenvalues -- -0.47313 -0.46687 -0.44965 -0.44628 -0.44427 Alpha occ. eigenvalues -- -0.43887 -0.43279 -0.41745 -0.33588 Alpha virt. eigenvalues -- -0.05189 0.00005 0.03937 0.04119 0.04996 Alpha virt. eigenvalues -- 0.06501 0.07060 0.08765 0.12765 0.12819 Alpha virt. eigenvalues -- 0.12852 0.13370 0.13563 0.14160 0.14232 Alpha virt. eigenvalues -- 0.14824 0.14923 0.16120 0.16619 0.16953 Alpha virt. eigenvalues -- 0.17556 0.17985 0.18142 0.19868 0.19882 Alpha virt. eigenvalues -- 0.20985 0.21220 0.21488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153863 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153489 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153488 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153863 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140750 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140752 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 0.870851 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901037 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869685 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901037 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869685 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870851 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 4.147878 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808501 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.147881 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808501 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.683679 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.683680 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 6.234767 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.234769 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.259634 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.905681 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.905677 Mulliken charges: 1 1 C -0.153863 2 C -0.153489 3 C -0.153488 4 C -0.153863 5 C -0.140750 6 C -0.140752 7 H 0.129149 8 H 0.098963 9 H 0.130315 10 H 0.098963 11 H 0.130315 12 H 0.129149 13 C -0.147878 14 H 0.191499 15 C -0.147881 16 H 0.191499 17 C 0.316321 18 C 0.316320 19 O -0.234767 20 O -0.234769 21 O -0.259634 22 H 0.094319 23 H 0.094323 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023548 2 C -0.024341 3 C -0.024339 4 C -0.023548 5 C 0.052532 6 C 0.052534 13 C 0.043621 15 C 0.043618 17 C 0.316321 18 C 0.316320 19 O -0.234767 20 O -0.234769 21 O -0.259634 APT charges: 1 1 C -0.153863 2 C -0.153489 3 C -0.153488 4 C -0.153863 5 C -0.140750 6 C -0.140752 7 H 0.129149 8 H 0.098963 9 H 0.130315 10 H 0.098963 11 H 0.130315 12 H 0.129149 13 C -0.147878 14 H 0.191499 15 C -0.147881 16 H 0.191499 17 C 0.316321 18 C 0.316320 19 O -0.234767 20 O -0.234769 21 O -0.259634 22 H 0.094319 23 H 0.094323 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023548 2 C -0.024341 3 C -0.024339 4 C -0.023548 5 C 0.052532 6 C 0.052534 13 C 0.043621 15 C 0.043618 17 C 0.316321 18 C 0.316320 19 O -0.234767 20 O -0.234769 21 O -0.259634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0602 Y= 0.0008 Z= -2.7647 Tot= 4.1241 N-N= 4.588571990460D+02 E-N=-8.199236374734D+02 KE=-4.693389537819D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.814 -0.049 114.102 24.928 0.052 59.455 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 -0.002138640 -0.000027932 0.001243598 2 6 -0.000793657 -0.000014641 0.000523122 3 6 -0.000793736 0.000013240 0.000523157 4 6 -0.002138691 0.000024240 0.001243656 5 6 -0.001576362 0.000003745 0.000933966 6 6 -0.001576418 -0.000006466 0.000934026 7 1 -0.000030867 0.000002185 0.000023807 8 1 -0.000059699 -0.000004709 0.000105968 9 1 -0.000267686 -0.000012865 0.000155735 10 1 -0.000059681 0.000004500 0.000105964 11 1 -0.000267693 0.000012395 0.000155752 12 1 -0.000030877 -0.000002242 0.000023805 13 6 0.002620404 0.000001829 -0.001935403 14 1 0.000291373 0.000004148 -0.000216747 15 6 0.002620623 0.000003214 -0.001935616 16 1 0.000291435 -0.000003593 -0.000216797 17 6 0.001157627 0.000004160 -0.000670656 18 6 0.001157646 -0.000002169 -0.000670672 19 8 0.000677730 -0.000035534 -0.000156312 20 8 0.000678266 0.000036354 -0.000156712 21 8 0.000501266 0.000000242 -0.000003315 22 1 -0.000131180 -0.000012047 -0.000005183 23 1 -0.000131186 0.000011946 -0.000005143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002620623 RMS 0.000828101 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 = 0.000000059 at pt 68 Maximum DWI gradient std dev = 0.003292634 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 6.36691 # 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 -1.796563 -1.409855 0.354911 2 6 0 -2.385682 -0.724629 -0.638867 3 6 0 -2.386293 0.723652 -0.637673 4 6 0 -1.797729 1.407737 0.357219 5 6 0 -1.157740 0.759181 1.526770 6 6 0 -1.157163 -0.762686 1.525553 7 1 0 -2.879060 -1.232023 -1.481126 8 1 0 -1.681955 -1.130359 2.450914 9 1 0 -1.777384 2.509379 0.362615 10 1 0 -1.682725 1.124973 2.452767 11 1 0 -1.775290 -2.511487 0.358495 12 1 0 -2.880119 1.232016 -1.479085 13 6 0 0.566210 -0.673734 -1.386196 14 1 0 0.008008 -1.377138 -2.004781 15 6 0 0.565669 0.676413 -1.385170 16 1 0 0.006902 1.380308 -2.002685 17 6 0 1.495268 -1.136246 -0.308681 18 6 0 1.494364 1.138031 -0.306960 19 8 0 1.843916 2.223514 0.119152 20 8 0 1.845673 -2.222094 0.115796 21 8 0 2.041485 0.000633 0.322414 22 1 0 -0.095394 1.128512 1.602106 23 1 0 -0.094544 -1.131329 1.600394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343202 0.000000 3 C 2.425873 1.448281 0.000000 4 C 2.817594 2.425873 1.343202 0.000000 5 C 2.546776 2.898192 2.489060 1.482586 0.000000 6 C 1.482586 2.489060 2.898190 2.546775 1.521867 7 H 2.138798 1.100123 2.186068 3.393689 3.996908 8 H 2.117659 3.194776 3.670534 3.292248 2.167765 9 H 3.919289 3.439738 2.135455 1.101843 2.191440 10 H 3.292311 3.670609 3.194822 2.117664 1.125559 11 H 1.101843 2.135456 3.439738 3.919288 3.527535 12 H 3.393688 2.186068 1.100123 2.138798 3.496473 13 C 3.025892 3.045449 3.351156 3.600031 3.675680 14 H 2.970806 2.832180 3.466262 4.073727 4.288902 15 C 3.600075 3.351173 3.045499 3.025954 3.384728 16 H 4.073789 3.466298 2.832284 2.970957 3.768188 17 C 3.369179 3.916660 4.316708 4.214155 3.741654 18 C 4.214261 4.316761 3.916705 3.369235 3.246498 19 O 5.148790 5.211107 4.551598 3.739484 3.624307 20 O 3.739357 4.551515 5.211014 5.148625 4.460868 21 O 4.089149 4.588015 4.588000 4.089097 3.501558 22 H 3.300421 3.701555 3.229357 2.127359 1.127236 23 H 2.127362 3.229397 3.701623 3.300482 2.170215 6 7 8 9 10 6 C 0.000000 7 H 3.496473 0.000000 8 H 1.125559 4.111488 0.000000 9 H 3.527535 4.314065 4.197355 0.000000 10 H 2.167763 4.739426 2.255333 2.508839 0.000000 11 H 2.191440 2.497908 2.508872 5.020868 4.197425 12 H 3.996906 2.464040 4.739336 2.497907 4.111528 13 C 3.384702 3.491502 4.470589 4.322382 4.799030 14 H 3.768080 2.937760 4.771801 4.888476 5.384131 15 C 3.675794 3.939225 4.799144 3.450277 4.470597 16 H 4.289048 3.927477 5.384258 3.170666 4.771906 17 C 3.246437 4.529741 4.208343 4.944843 4.778948 18 C 3.741848 5.111033 4.779170 3.610161 4.208344 19 O 4.461146 6.066970 5.396049 3.640715 4.369182 20 O 3.624129 5.084634 4.369076 5.964419 5.395729 21 O 3.501649 5.383676 4.435500 4.569375 4.435345 22 H 2.170218 4.777787 2.887932 2.504440 1.800904 23 H 1.127235 4.154447 1.800905 4.197476 2.887864 11 12 13 14 15 11 H 0.000000 12 H 4.314065 0.000000 13 C 3.450204 3.939251 0.000000 14 H 3.170484 3.927508 1.090419 0.000000 15 C 4.322402 3.491557 1.350148 2.216298 0.000000 16 H 4.888502 2.937863 2.216298 2.757447 1.090419 17 C 3.610120 5.111020 1.496029 2.268640 2.304065 18 C 4.944942 4.529769 2.304064 3.379042 1.496029 19 O 5.964576 5.084677 3.506088 4.565780 2.508071 20 O 3.640608 6.066929 2.508071 2.930496 3.506088 21 O 4.569444 5.383669 2.355962 3.383655 2.355962 22 H 4.197405 4.154413 3.551867 4.393018 3.092768 23 H 2.504407 4.777867 3.092848 3.615000 3.552098 16 17 18 19 20 16 H 0.000000 17 C 3.379042 0.000000 18 C 2.268639 2.274278 0.000000 19 O 2.930497 3.404788 1.217387 0.000000 20 O 4.565780 1.217387 3.404788 4.445610 0.000000 21 O 3.383655 1.410364 1.410365 2.240881 2.240881 22 H 3.615022 3.363100 2.484342 2.675650 4.147701 23 H 4.393266 2.484370 3.363425 4.148093 2.675489 21 22 23 21 O 0.000000 22 H 2.734223 0.000000 23 H 2.734445 2.259842 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): 1.1362638 0.7643631 0.6207427 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 458.2761915754 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= -0.000262 0.000000 0.000089 Rot= 1.000000 0.000000 0.000041 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) = -0.869369519680E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9981 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=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.98D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.21D-07 Max=4.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.48D-08 Max=8.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.63D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.12D-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 -- -1.55888 -1.45989 -1.43294 -1.38903 -1.27265 Alpha occ. eigenvalues -- -1.17434 -1.17240 -0.98510 -0.89290 -0.84553 Alpha occ. eigenvalues -- -0.84459 -0.83508 -0.68994 -0.66031 -0.64988 Alpha occ. eigenvalues -- -0.64888 -0.62141 -0.60774 -0.58052 -0.56694 Alpha occ. eigenvalues -- -0.56407 -0.56304 -0.56168 -0.52706 -0.50318 Alpha occ. eigenvalues -- -0.47322 -0.46676 -0.44931 -0.44625 -0.44393 Alpha occ. eigenvalues -- -0.43901 -0.43247 -0.41825 -0.33560 Alpha virt. eigenvalues -- -0.05210 0.00047 0.03923 0.04101 0.04978 Alpha virt. eigenvalues -- 0.06540 0.07039 0.08747 0.12792 0.12831 Alpha virt. eigenvalues -- 0.12851 0.13356 0.13586 0.14141 0.14265 Alpha virt. eigenvalues -- 0.14853 0.14957 0.16149 0.16644 0.16984 Alpha virt. eigenvalues -- 0.17591 0.18017 0.18127 0.19905 0.19920 Alpha virt. eigenvalues -- 0.21022 0.21206 0.21474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153810 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153559 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153558 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153810 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140465 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140467 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 0.871046 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901222 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869883 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901222 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869883 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871046 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 4.147579 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808528 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.147582 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808529 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.683830 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.683831 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 6.234429 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.234431 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.259521 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.905887 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.905883 Mulliken charges: 1 1 C -0.153810 2 C -0.153559 3 C -0.153558 4 C -0.153810 5 C -0.140465 6 C -0.140467 7 H 0.128954 8 H 0.098778 9 H 0.130117 10 H 0.098778 11 H 0.130117 12 H 0.128954 13 C -0.147579 14 H 0.191472 15 C -0.147582 16 H 0.191471 17 C 0.316170 18 C 0.316169 19 O -0.234429 20 O -0.234431 21 O -0.259521 22 H 0.094113 23 H 0.094117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023693 2 C -0.024605 3 C -0.024604 4 C -0.023693 5 C 0.052426 6 C 0.052428 13 C 0.043893 15 C 0.043889 17 C 0.316170 18 C 0.316169 19 O -0.234429 20 O -0.234431 21 O -0.259521 APT charges: 1 1 C -0.153810 2 C -0.153559 3 C -0.153558 4 C -0.153810 5 C -0.140465 6 C -0.140467 7 H 0.128954 8 H 0.098778 9 H 0.130117 10 H 0.098778 11 H 0.130117 12 H 0.128954 13 C -0.147579 14 H 0.191472 15 C -0.147582 16 H 0.191471 17 C 0.316170 18 C 0.316169 19 O -0.234429 20 O -0.234431 21 O -0.259521 22 H 0.094113 23 H 0.094117 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023693 2 C -0.024605 3 C -0.024604 4 C -0.023693 5 C 0.052426 6 C 0.052428 13 C 0.043893 15 C 0.043889 17 C 0.316170 18 C 0.316169 19 O -0.234429 20 O -0.234431 21 O -0.259521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0161 Y= 0.0009 Z= -2.7938 Tot= 4.1113 N-N= 4.582761915754D+02 E-N=-8.187782157867D+02 KE=-4.692247380460D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.329 -0.049 114.061 24.881 0.051 59.744 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 -0.001940865 -0.000019172 0.001120567 2 6 -0.000844977 -0.000010422 0.000538007 3 6 -0.000845054 0.000008944 0.000538042 4 6 -0.001940921 0.000015834 0.001120618 5 6 -0.001465984 0.000002890 0.000857609 6 6 -0.001466038 -0.000005408 0.000857663 7 1 -0.000042033 0.000001789 0.000028939 8 1 -0.000062041 -0.000004119 0.000095076 9 1 -0.000235378 -0.000010761 0.000135705 10 1 -0.000062023 0.000003925 0.000095073 11 1 -0.000235381 0.000010349 0.000135718 12 1 -0.000042046 -0.000001864 0.000028940 13 6 0.002495922 -0.000000384 -0.001817976 14 1 0.000284166 0.000004887 -0.000206153 15 6 0.002496105 0.000005157 -0.001818147 16 1 0.000284217 -0.000004352 -0.000206192 17 6 0.001080395 0.000004816 -0.000616876 18 6 0.001080405 -0.000002965 -0.000616886 19 8 0.000638356 -0.000032553 -0.000151014 20 8 0.000638812 0.000033331 -0.000151348 21 8 0.000429600 0.000000184 0.000029024 22 1 -0.000122616 -0.000010187 0.000001787 23 1 -0.000122623 0.000010082 0.000001824 ------------------------------------------------------------------- Cartesian Forces: Max 0.002496105 RMS 0.000775476 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 = 0.000000055 at pt 68 Maximum DWI gradient std dev = 0.003123114 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 6.63222 # 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 -1.807925 -1.409955 0.361527 2 6 0 -2.391059 -0.724650 -0.635585 3 6 0 -2.391670 0.723664 -0.634392 4 6 0 -1.809092 1.407817 0.363835 5 6 0 -1.166448 0.759171 1.531811 6 6 0 -1.165872 -0.762690 1.530593 7 1 0 -2.882628 -1.231935 -1.478959 8 1 0 -1.686804 -1.130745 2.457860 9 1 0 -1.793506 2.509503 0.371975 10 1 0 -1.687573 1.125344 2.459713 11 1 0 -1.791411 -2.511639 0.367854 12 1 0 -2.883688 1.231922 -1.476917 13 6 0 0.581179 -0.673652 -1.397165 14 1 0 0.027806 -1.377136 -2.019976 15 6 0 0.580638 0.676360 -1.396140 16 1 0 0.026703 1.380345 -2.017883 17 6 0 1.501718 -1.136209 -0.312278 18 6 0 1.500814 1.138006 -0.310557 19 8 0 1.846796 2.223435 0.118505 20 8 0 1.848555 -2.222012 0.115147 21 8 0 2.043379 0.000633 0.322718 22 1 0 -0.103441 1.127971 1.602285 23 1 0 -0.102592 -1.130795 1.600575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343101 0.000000 3 C 2.425890 1.448315 0.000000 4 C 2.817773 2.425890 1.343101 0.000000 5 C 2.546794 2.898103 2.488948 1.482532 0.000000 6 C 1.482532 2.488948 2.898102 2.546794 1.521862 7 H 2.138706 1.100116 2.186024 3.393620 3.996812 8 H 2.118311 3.198483 3.673921 3.293052 2.167976 9 H 3.919498 3.439767 2.135368 1.101826 2.191366 10 H 3.293116 3.673996 3.198529 2.118316 1.125459 11 H 1.101826 2.135368 3.439767 3.919498 3.527544 12 H 3.393620 2.186024 1.100116 2.138706 3.496405 13 C 3.056625 3.068681 3.372261 3.625883 3.699470 14 H 3.007083 2.862374 3.490999 4.100331 4.313379 15 C 3.625926 3.372278 3.068732 3.056689 3.410581 16 H 4.100394 3.491035 2.862483 3.007237 3.796023 17 C 3.388612 3.927801 4.326818 4.229735 3.756626 18 C 4.229841 4.326870 3.927847 3.388669 3.263759 19 O 5.159222 5.217210 4.558593 3.753789 3.636089 20 O 3.753663 4.558511 5.217119 5.159058 4.470417 21 O 4.101684 4.594413 4.594399 4.101633 3.512873 22 H 3.299366 3.697765 3.225242 2.126339 1.127370 23 H 2.126343 3.225283 3.697834 3.299427 2.169905 6 7 8 9 10 6 C 0.000000 7 H 3.496405 0.000000 8 H 1.125459 4.115675 0.000000 9 H 3.527544 4.313989 4.196869 0.000000 10 H 2.167974 4.743212 2.256090 2.507143 0.000000 11 H 2.191366 2.497822 2.507177 5.021144 4.196940 12 H 3.996810 2.463859 4.743121 2.497821 4.115715 13 C 3.410555 3.509462 4.495987 4.347581 4.822772 14 H 3.795913 2.963851 4.801210 4.913712 5.410411 15 C 3.699585 3.955080 4.822887 3.481839 4.495995 16 H 4.313528 3.946981 5.410541 3.209296 4.801316 17 C 3.263698 4.537928 4.223786 4.961645 4.792717 18 C 3.756819 5.118236 4.792940 3.633097 4.223786 19 O 4.470694 6.071155 5.404576 3.660311 4.379363 20 O 3.635915 5.089746 4.379262 5.976437 5.404256 21 O 3.512964 5.388025 4.444448 4.584598 4.444292 22 H 2.169907 4.773583 2.888052 2.505716 1.801295 23 H 1.127370 4.149983 1.801296 4.197668 2.887983 11 12 13 14 15 11 H 0.000000 12 H 4.313989 0.000000 13 C 3.481763 3.955107 0.000000 14 H 3.209110 3.947011 1.090414 0.000000 15 C 4.347601 3.509520 1.350012 2.216222 0.000000 16 H 4.913738 2.963958 2.216222 2.757482 1.090414 17 C 3.633055 5.118224 1.496106 2.268633 2.304029 18 C 4.961743 4.537959 2.304029 3.379024 1.496105 19 O 5.976592 5.089788 3.506018 4.565735 2.508137 20 O 3.660205 6.071116 2.508137 2.930477 3.506018 21 O 4.584667 5.388019 2.355990 3.383637 2.355990 22 H 4.197597 4.149948 3.565285 4.406083 3.108452 23 H 2.505682 4.773666 3.108532 3.631264 3.565518 16 17 18 19 20 16 H 0.000000 17 C 3.379024 0.000000 18 C 2.268632 2.274216 0.000000 19 O 2.930477 3.404683 1.217356 0.000000 20 O 4.565735 1.217356 3.404683 4.445449 0.000000 21 O 3.383637 1.410329 1.410330 2.240803 2.240803 22 H 3.631288 3.371735 2.496538 2.684227 4.152620 23 H 4.406334 2.496567 3.372060 4.153011 2.684069 21 22 23 21 O 0.000000 22 H 2.741719 0.000000 23 H 2.741941 2.258766 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): 1.1337413 0.7586464 0.6177261 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 457.6976360050 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= -0.000253 0.000000 0.000080 Rot= 1.000000 0.000000 0.000042 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) = -0.874412475028E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9981 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=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.84D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.97D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.15D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.37D-08 Max=8.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.62D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.09D-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 -- -1.55882 -1.46002 -1.43247 -1.38922 -1.27305 Alpha occ. eigenvalues -- -1.17391 -1.17205 -0.98529 -0.89253 -0.84519 Alpha occ. eigenvalues -- -0.84479 -0.83528 -0.69003 -0.66003 -0.64965 Alpha occ. eigenvalues -- -0.64903 -0.62105 -0.60791 -0.58049 -0.56694 Alpha occ. eigenvalues -- -0.56402 -0.56318 -0.56172 -0.52676 -0.50284 Alpha occ. eigenvalues -- -0.47330 -0.46663 -0.44903 -0.44614 -0.44358 Alpha occ. eigenvalues -- -0.43914 -0.43215 -0.41901 -0.33530 Alpha virt. eigenvalues -- -0.05231 0.00088 0.03911 0.04083 0.04961 Alpha virt. eigenvalues -- 0.06578 0.07018 0.08729 0.12794 0.12836 Alpha virt. eigenvalues -- 0.12883 0.13340 0.13612 0.14121 0.14298 Alpha virt. eigenvalues -- 0.14883 0.14991 0.16178 0.16669 0.17015 Alpha virt. eigenvalues -- 0.17625 0.18049 0.18113 0.19942 0.19957 Alpha virt. eigenvalues -- 0.21059 0.21193 0.21461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153765 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153596 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153595 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153765 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140192 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140194 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 0.871230 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901406 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870074 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901405 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870074 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871230 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 4.147317 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808561 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.147320 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808562 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.683967 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.683968 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 6.234112 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.234114 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.259410 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.906073 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.906069 Mulliken charges: 1 1 C -0.153765 2 C -0.153596 3 C -0.153595 4 C -0.153765 5 C -0.140192 6 C -0.140194 7 H 0.128770 8 H 0.098594 9 H 0.129926 10 H 0.098595 11 H 0.129926 12 H 0.128770 13 C -0.147317 14 H 0.191439 15 C -0.147320 16 H 0.191438 17 C 0.316033 18 C 0.316032 19 O -0.234112 20 O -0.234114 21 O -0.259410 22 H 0.093927 23 H 0.093931 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023839 2 C -0.024826 3 C -0.024825 4 C -0.023839 5 C 0.052330 6 C 0.052332 13 C 0.044122 15 C 0.044118 17 C 0.316033 18 C 0.316032 19 O -0.234112 20 O -0.234114 21 O -0.259410 APT charges: 1 1 C -0.153765 2 C -0.153596 3 C -0.153595 4 C -0.153765 5 C -0.140192 6 C -0.140194 7 H 0.128770 8 H 0.098594 9 H 0.129926 10 H 0.098595 11 H 0.129926 12 H 0.128770 13 C -0.147317 14 H 0.191439 15 C -0.147320 16 H 0.191438 17 C 0.316033 18 C 0.316032 19 O -0.234112 20 O -0.234114 21 O -0.259410 22 H 0.093927 23 H 0.093931 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023839 2 C -0.024826 3 C -0.024825 4 C -0.023839 5 C 0.052330 6 C 0.052332 13 C 0.044122 15 C 0.044118 17 C 0.316033 18 C 0.316032 19 O -0.234112 20 O -0.234114 21 O -0.259410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9722 Y= 0.0009 Z= -2.8233 Tot= 4.0994 N-N= 4.576976360050D+02 E-N=-8.176378328198D+02 KE=-4.691109842909D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.878 -0.049 114.023 24.835 0.051 60.015 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 -0.001763762 -0.000013158 0.001011287 2 6 -0.000890143 -0.000006868 0.000549075 3 6 -0.000890222 0.000005325 0.000549110 4 6 -0.001763821 0.000010135 0.001011333 5 6 -0.001356321 0.000002202 0.000783579 6 6 -0.001356373 -0.000004518 0.000783630 7 1 -0.000052326 0.000001436 0.000033450 8 1 -0.000062393 -0.000003524 0.000085279 9 1 -0.000206958 -0.000008675 0.000118322 10 1 -0.000062374 0.000003345 0.000085277 11 1 -0.000206957 0.000008315 0.000118329 12 1 -0.000052339 -0.000001527 0.000033452 13 6 0.002383876 -0.000002287 -0.001712287 14 1 0.000276943 0.000005755 -0.000195697 15 6 0.002384021 0.000006817 -0.001712416 16 1 0.000276987 -0.000005242 -0.000195729 17 6 0.001009209 0.000005424 -0.000568231 18 6 0.001009213 -0.000003705 -0.000568236 19 8 0.000597005 -0.000029887 -0.000142293 20 8 0.000597387 0.000030618 -0.000142572 21 8 0.000357239 0.000000127 0.000061942 22 1 -0.000113942 -0.000008551 0.000006681 23 1 -0.000113948 0.000008444 0.000006715 ------------------------------------------------------------------- Cartesian Forces: Max 0.002384021 RMS 0.000727951 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 = 0.000000050 at pt 68 Maximum DWI gradient std dev = 0.003068098 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 6.89753 # 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 -1.818930 -1.410024 0.367869 2 6 0 -2.397040 -0.724666 -0.632011 3 6 0 -2.397652 0.723669 -0.630817 4 6 0 -1.820097 1.407867 0.370177 5 6 0 -1.174999 0.759161 1.536701 6 6 0 -1.174423 -0.762695 1.535484 7 1 0 -2.887155 -1.231856 -1.476277 8 1 0 -1.691876 -1.131085 2.464458 9 1 0 -1.808606 2.509567 0.380656 10 1 0 -1.692644 1.125670 2.466311 11 1 0 -1.806511 -2.511730 0.376535 12 1 0 -2.888216 1.231835 -1.474235 13 6 0 0.596401 -0.673576 -1.408176 14 1 0 0.048265 -1.377161 -2.035477 15 6 0 0.595861 0.676313 -1.407152 16 1 0 0.047164 1.380411 -2.033386 17 6 0 1.508137 -1.136173 -0.315798 18 6 0 1.507233 1.137980 -0.314077 19 8 0 1.849654 2.223364 0.117867 20 8 0 1.851414 -2.221937 0.114508 21 8 0 2.045048 0.000634 0.323208 22 1 0 -0.111420 1.127487 1.602781 23 1 0 -0.110571 -1.130319 1.601073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343014 0.000000 3 C 2.425890 1.448336 0.000000 4 C 2.817893 2.425890 1.343014 0.000000 5 C 2.546798 2.898005 2.488830 1.482481 0.000000 6 C 1.482481 2.488829 2.898004 2.546797 1.521857 7 H 2.138627 1.100109 2.185977 3.393545 3.996707 8 H 2.118876 3.201648 3.676814 3.293742 2.168162 9 H 3.919626 3.439769 2.135295 1.101809 2.191305 10 H 3.293806 3.676890 3.201694 2.118881 1.125372 11 H 1.101809 2.135295 3.439769 3.919626 3.527537 12 H 3.393544 2.185977 1.100109 2.138627 3.496323 13 C 3.087153 3.092851 3.394250 3.651631 3.723291 14 H 3.043611 2.893956 3.516968 4.127267 4.338283 15 C 3.651674 3.394266 3.092904 3.087219 3.436434 16 H 4.127331 3.517006 2.894068 3.043769 3.824284 17 C 3.407605 3.939510 4.337446 4.244979 3.771374 18 C 4.245084 4.337497 3.939556 3.407663 3.280739 19 O 5.169383 5.223754 4.566094 3.767727 3.647671 20 O 3.767602 4.566013 5.223664 5.169221 4.479816 21 O 4.113669 4.601157 4.601143 4.113618 3.523723 22 H 3.298418 3.694431 3.221628 2.125442 1.127489 23 H 2.125445 3.221670 3.694502 3.298480 2.169627 6 7 8 9 10 6 C 0.000000 7 H 3.496322 0.000000 8 H 1.125372 4.119253 0.000000 9 H 3.527537 4.313898 4.196452 0.000000 10 H 2.168160 4.746450 2.256756 2.505708 0.000000 11 H 2.191305 2.497756 2.505742 5.021299 4.196523 12 H 3.996705 2.463692 4.746360 2.497755 4.119293 13 C 3.436407 3.528665 4.521374 4.372228 4.846511 14 H 3.824172 2.991740 4.830948 4.938859 5.437005 15 C 3.723407 3.972064 4.846627 3.512626 4.521382 16 H 4.338434 3.967939 5.437138 3.247534 4.831055 17 C 3.280680 4.546918 4.239096 4.977676 4.806357 18 C 3.771568 5.126157 4.806581 3.654955 4.239095 19 O 4.480092 6.075952 5.413063 3.678836 4.389532 20 O 3.647499 5.095577 4.389434 5.987797 5.412745 21 O 3.523815 5.392940 4.453127 4.598771 4.452969 22 H 2.169630 4.769885 2.888162 2.506826 1.801654 23 H 1.127488 4.146060 1.801655 4.197798 2.888092 11 12 13 14 15 11 H 0.000000 12 H 4.313898 0.000000 13 C 3.512547 3.972092 0.000000 14 H 3.247343 3.967969 1.090408 0.000000 15 C 4.372247 3.528725 1.349890 2.216171 0.000000 16 H 4.938885 2.991853 2.216170 2.757573 1.090408 17 C 3.654910 5.126145 1.496178 2.268611 2.303998 18 C 4.977773 4.546950 2.303998 3.379015 1.496178 19 O 5.987951 5.095619 3.505954 4.565706 2.508195 20 O 3.678730 6.075915 2.508196 2.930431 3.505955 21 O 4.598838 5.392935 2.356020 3.383616 2.356020 22 H 4.197726 4.146024 3.579204 4.419919 3.124660 23 H 2.506791 4.769969 3.124741 3.648377 3.579439 16 17 18 19 20 16 H 0.000000 17 C 3.379015 0.000000 18 C 2.268611 2.274154 0.000000 19 O 2.930431 3.404584 1.217327 0.000000 20 O 4.565706 1.217327 3.404584 4.445303 0.000000 21 O 3.383616 1.410295 1.410296 2.240730 2.240730 22 H 3.648401 3.380543 2.508883 2.692903 4.157682 23 H 4.420173 2.508914 3.380868 4.158073 2.692749 21 22 23 21 O 0.000000 22 H 2.749083 0.000000 23 H 2.749306 2.257806 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): 1.1313039 0.7529726 0.6146909 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 457.1230256951 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= -0.000242 0.000000 0.000070 Rot= 1.000000 0.000000 0.000042 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) = -0.879152722354E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9981 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=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.58D-04 Max=4.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.82D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.10D-07 Max=4.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.27D-08 Max=8.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.61D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.06D-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 -- -1.55877 -1.46015 -1.43202 -1.38941 -1.27342 Alpha occ. eigenvalues -- -1.17350 -1.17170 -0.98548 -0.89215 -0.84499 Alpha occ. eigenvalues -- -0.84485 -0.83548 -0.69012 -0.65976 -0.64942 Alpha occ. eigenvalues -- -0.64918 -0.62070 -0.60808 -0.58044 -0.56702 Alpha occ. eigenvalues -- -0.56389 -0.56332 -0.56176 -0.52646 -0.50251 Alpha occ. eigenvalues -- -0.47339 -0.46649 -0.44883 -0.44596 -0.44325 Alpha occ. eigenvalues -- -0.43926 -0.43184 -0.41974 -0.33501 Alpha virt. eigenvalues -- -0.05250 0.00128 0.03899 0.04067 0.04945 Alpha virt. eigenvalues -- 0.06616 0.06999 0.08712 0.12773 0.12863 Alpha virt. eigenvalues -- 0.12915 0.13323 0.13639 0.14100 0.14331 Alpha virt. eigenvalues -- 0.14912 0.15025 0.16207 0.16695 0.17045 Alpha virt. eigenvalues -- 0.17659 0.18079 0.18100 0.19978 0.19993 Alpha virt. eigenvalues -- 0.21095 0.21180 0.21448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153601 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153600 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153730 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.139932 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139934 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 0.871404 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901588 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870260 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901588 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870260 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871404 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 4.147090 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808598 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.147093 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808598 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684091 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684092 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 6.233816 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.233818 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.259301 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.906239 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.906235 Mulliken charges: 1 1 C -0.153730 2 C -0.153601 3 C -0.153600 4 C -0.153730 5 C -0.139932 6 C -0.139934 7 H 0.128596 8 H 0.098412 9 H 0.129740 10 H 0.098412 11 H 0.129740 12 H 0.128596 13 C -0.147090 14 H 0.191402 15 C -0.147093 16 H 0.191402 17 C 0.315909 18 C 0.315908 19 O -0.233816 20 O -0.233818 21 O -0.259301 22 H 0.093761 23 H 0.093765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023990 2 C -0.025005 3 C -0.025004 4 C -0.023990 5 C 0.052241 6 C 0.052243 13 C 0.044313 15 C 0.044309 17 C 0.315909 18 C 0.315908 19 O -0.233816 20 O -0.233818 21 O -0.259301 APT charges: 1 1 C -0.153730 2 C -0.153601 3 C -0.153600 4 C -0.153730 5 C -0.139932 6 C -0.139934 7 H 0.128596 8 H 0.098412 9 H 0.129740 10 H 0.098412 11 H 0.129740 12 H 0.128596 13 C -0.147090 14 H 0.191402 15 C -0.147093 16 H 0.191402 17 C 0.315909 18 C 0.315908 19 O -0.233816 20 O -0.233818 21 O -0.259301 22 H 0.093761 23 H 0.093765 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023990 2 C -0.025005 3 C -0.025004 4 C -0.023990 5 C 0.052241 6 C 0.052243 13 C 0.044313 15 C 0.044309 17 C 0.315909 18 C 0.315908 19 O -0.233816 20 O -0.233818 21 O -0.259301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9282 Y= 0.0009 Z= -2.8530 Tot= 4.0883 N-N= 4.571230256951D+02 E-N=-8.165054211773D+02 KE=-4.689979960745D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.459 -0.049 113.989 24.794 0.051 60.268 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 -0.001606361 -0.000009120 0.000914747 2 6 -0.000928378 -0.000004003 0.000556664 3 6 -0.000928454 0.000002409 0.000556699 4 6 -0.001606423 0.000006376 0.000914795 5 6 -0.001249097 0.000001672 0.000712684 6 6 -0.001249150 -0.000003794 0.000712732 7 1 -0.000061569 0.000001129 0.000037364 8 1 -0.000061087 -0.000002947 0.000076512 9 1 -0.000182211 -0.000006761 0.000103362 10 1 -0.000061068 0.000002782 0.000076511 11 1 -0.000182208 0.000006446 0.000103366 12 1 -0.000061583 -0.000001235 0.000037368 13 6 0.002282874 -0.000003931 -0.001616842 14 1 0.000269793 0.000006701 -0.000185507 15 6 0.002282984 0.000008239 -0.001616937 16 1 0.000269827 -0.000006208 -0.000185532 17 6 0.000943679 0.000005985 -0.000524344 18 6 0.000943680 -0.000004388 -0.000524342 19 8 0.000554573 -0.000027612 -0.000131100 20 8 0.000554891 0.000028294 -0.000131331 21 8 0.000285982 0.000000073 0.000093618 22 1 -0.000105345 -0.000007136 0.000009742 23 1 -0.000105350 0.000007032 0.000009773 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282984 RMS 0.000685192 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.003143871 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 7.16283 # 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 -1.829585 -1.410071 0.373946 2 6 0 -2.403613 -0.724677 -0.628157 3 6 0 -2.404225 0.723669 -0.626963 4 6 0 -1.830752 1.407896 0.376254 5 6 0 -1.183335 0.759151 1.541410 6 6 0 -1.182759 -0.762700 1.540194 7 1 0 -2.892647 -1.231784 -1.473091 8 1 0 -1.697051 -1.131380 2.470717 9 1 0 -1.822736 2.509589 0.388703 10 1 0 -1.697817 1.125952 2.472570 11 1 0 -1.820639 -2.511776 0.384581 12 1 0 -2.893709 1.231754 -1.471048 13 6 0 0.611873 -0.673507 -1.419223 14 1 0 0.069336 -1.377208 -2.051231 15 6 0 0.611334 0.676273 -1.418200 16 1 0 0.068237 1.380499 -2.049142 17 6 0 1.514514 -1.136138 -0.319239 18 6 0 1.513610 1.137956 -0.317518 19 8 0 1.852462 2.223299 0.117254 20 8 0 1.854224 -2.221869 0.113893 21 8 0 2.046459 0.000634 0.323898 22 1 0 -0.119262 1.127060 1.603496 23 1 0 -0.118414 -1.129899 1.601791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342939 0.000000 3 C 2.425877 1.448346 0.000000 4 C 2.817969 2.425877 1.342939 0.000000 5 C 2.546790 2.897903 2.488709 1.482433 0.000000 6 C 1.482433 2.488709 2.897902 2.546790 1.521852 7 H 2.138558 1.100103 2.185928 3.393466 3.996597 8 H 2.119359 3.204318 3.679255 3.294324 2.168323 9 H 3.919695 3.439752 2.135233 1.101793 2.191256 10 H 3.294389 3.679331 3.204364 2.119364 1.125297 11 H 1.101793 2.135233 3.439752 3.919695 3.527518 12 H 3.393465 2.185928 1.100103 2.138558 3.496232 13 C 3.117483 3.117941 3.417107 3.677281 3.747083 14 H 3.080335 2.926844 3.544112 4.154495 4.363518 15 C 3.677323 3.417123 3.117996 3.117551 3.462224 16 H 4.154560 3.544151 2.926959 3.080496 3.852865 17 C 3.426156 3.951765 4.348573 4.259886 3.785832 18 C 4.259990 4.348624 3.951812 3.426214 3.297365 19 O 5.179261 5.230714 4.574072 3.781273 3.658963 20 O 3.781150 4.573992 5.230626 5.179100 4.488993 21 O 4.125083 4.608212 4.608199 4.125032 3.534013 22 H 3.297579 3.691539 3.218497 2.124662 1.127591 23 H 2.124666 3.218541 3.691610 3.297642 2.169381 6 7 8 9 10 6 C 0.000000 7 H 3.496232 0.000000 8 H 1.125297 4.122274 0.000000 9 H 3.527518 4.313799 4.196098 0.000000 10 H 2.168321 4.749186 2.257333 2.504508 0.000000 11 H 2.191256 2.497704 2.504542 5.021368 4.196171 12 H 3.996596 2.463539 4.749095 2.497703 4.122314 13 C 3.462197 3.549118 4.546692 4.396364 4.870192 14 H 3.852752 3.021381 4.860923 4.963911 5.463828 15 C 3.747200 3.990185 4.870310 3.542688 4.546700 16 H 4.363671 3.990325 5.463964 3.285378 4.861030 17 C 3.297306 4.556709 4.254178 4.992970 4.819784 18 C 3.786026 5.134795 4.820009 3.675776 4.254174 19 O 4.489267 6.081353 5.421412 3.696312 4.399564 20 O 3.658794 5.102115 4.399470 5.998521 5.421094 21 O 3.534105 5.398406 4.461407 4.611911 4.461248 22 H 2.169383 4.766675 2.888259 2.507775 1.801978 23 H 1.127590 4.142662 1.801979 4.197877 2.888189 11 12 13 14 15 11 H 0.000000 12 H 4.313799 0.000000 13 C 3.542606 3.990214 0.000000 14 H 3.285184 3.990355 1.090402 0.000000 15 C 4.396381 3.549180 1.349780 2.216140 0.000000 16 H 4.963937 3.021497 2.216140 2.757708 1.090402 17 C 3.675730 5.134785 1.496247 2.268579 2.303971 18 C 4.993066 4.556742 2.303971 3.379015 1.496246 19 O 5.998673 5.102157 3.505896 4.565690 2.508248 20 O 3.696206 6.081318 2.508249 2.930366 3.505897 21 O 4.611977 5.398402 2.356050 3.383593 2.356050 22 H 4.197805 4.142625 3.593526 4.434406 3.141277 23 H 2.507739 4.766761 3.141359 3.666194 3.593763 16 17 18 19 20 16 H 0.000000 17 C 3.379015 0.000000 18 C 2.268579 2.274095 0.000000 19 O 2.930365 3.404490 1.217300 0.000000 20 O 4.565690 1.217300 3.404491 4.445170 0.000000 21 O 3.383593 1.410263 1.410263 2.240664 2.240664 22 H 3.666217 3.389425 2.521247 2.701547 4.162798 23 H 4.434664 2.521279 3.389751 4.163189 2.701396 21 22 23 21 O 0.000000 22 H 2.756184 0.000000 23 H 2.756409 2.256959 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): 1.1289517 0.7473560 0.6116463 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 456.5538369467 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= -0.000229 0.000000 0.000059 Rot= 1.000000 0.000000 0.000041 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) = -0.883621702506E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9981 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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.31D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.80D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.94D-06 Max=2.77D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.17D-08 Max=8.09D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=1.60D-08 Max=1.10D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.02D-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 -- -1.55873 -1.46026 -1.43159 -1.38958 -1.27376 Alpha occ. eigenvalues -- -1.17309 -1.17136 -0.98565 -0.89178 -0.84518 Alpha occ. eigenvalues -- -0.84452 -0.83566 -0.69021 -0.65951 -0.64931 Alpha occ. eigenvalues -- -0.64918 -0.62036 -0.60823 -0.58039 -0.56716 Alpha occ. eigenvalues -- -0.56369 -0.56345 -0.56180 -0.52617 -0.50218 Alpha occ. eigenvalues -- -0.47347 -0.46633 -0.44871 -0.44569 -0.44292 Alpha occ. eigenvalues -- -0.43937 -0.43152 -0.42043 -0.33471 Alpha virt. eigenvalues -- -0.05269 0.00167 0.03888 0.04052 0.04930 Alpha virt. eigenvalues -- 0.06652 0.06981 0.08695 0.12751 0.12892 Alpha virt. eigenvalues -- 0.12946 0.13306 0.13667 0.14081 0.14365 Alpha virt. eigenvalues -- 0.14941 0.15059 0.16236 0.16721 0.17075 Alpha virt. eigenvalues -- 0.17693 0.18084 0.18115 0.20014 0.20029 Alpha virt. eigenvalues -- 0.21130 0.21168 0.21437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153706 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153575 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153574 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153706 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.139686 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139687 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 0.871567 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901769 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870441 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901769 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870441 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871567 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 4.146896 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808636 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146898 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808636 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684201 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684202 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 6.233539 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.233540 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.259194 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.906386 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.906383 Mulliken charges: 1 1 C -0.153706 2 C -0.153575 3 C -0.153574 4 C -0.153706 5 C -0.139686 6 C -0.139687 7 H 0.128433 8 H 0.098231 9 H 0.129559 10 H 0.098231 11 H 0.129559 12 H 0.128433 13 C -0.146896 14 H 0.191364 15 C -0.146898 16 H 0.191364 17 C 0.315799 18 C 0.315798 19 O -0.233539 20 O -0.233540 21 O -0.259194 22 H 0.093614 23 H 0.093617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024147 2 C -0.025143 3 C -0.025141 4 C -0.024146 5 C 0.052159 6 C 0.052161 13 C 0.044469 15 C 0.044465 17 C 0.315799 18 C 0.315798 19 O -0.233539 20 O -0.233540 21 O -0.259194 APT charges: 1 1 C -0.153706 2 C -0.153575 3 C -0.153574 4 C -0.153706 5 C -0.139686 6 C -0.139687 7 H 0.128433 8 H 0.098231 9 H 0.129559 10 H 0.098231 11 H 0.129559 12 H 0.128433 13 C -0.146896 14 H 0.191364 15 C -0.146898 16 H 0.191364 17 C 0.315799 18 C 0.315798 19 O -0.233539 20 O -0.233540 21 O -0.259194 22 H 0.093614 23 H 0.093617 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024147 2 C -0.025143 3 C -0.025141 4 C -0.024146 5 C 0.052159 6 C 0.052161 13 C 0.044469 15 C 0.044465 17 C 0.315799 18 C 0.315798 19 O -0.233539 20 O -0.233540 21 O -0.259194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8840 Y= 0.0010 Z= -2.8830 Tot= 4.0779 N-N= 4.565538369467D+02 E-N=-8.153838785309D+02 KE=-4.688860732091D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.071 -0.049 113.959 24.756 0.051 60.503 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 -0.001467351 -0.000006441 0.000829819 2 6 -0.000959181 -0.000001818 0.000561117 3 6 -0.000959251 0.000000184 0.000561151 4 6 -0.001467413 0.000003941 0.000829865 5 6 -0.001145706 0.000001286 0.000645538 6 6 -0.001145761 -0.000003223 0.000645583 7 1 -0.000069639 0.000000873 0.000040718 8 1 -0.000058453 -0.000002405 0.000068703 9 1 -0.000160868 -0.000005114 0.000090587 10 1 -0.000058434 0.000002254 0.000068701 11 1 -0.000160862 0.000004837 0.000090588 12 1 -0.000069653 -0.000000992 0.000040723 13 6 0.002191490 -0.000005351 -0.001530215 14 1 0.000262751 0.000007673 -0.000175654 15 6 0.002191572 0.000009458 -0.001530280 16 1 0.000262779 -0.000007200 -0.000175676 17 6 0.000883409 0.000006501 -0.000484838 18 6 0.000883403 -0.000005013 -0.000484830 19 8 0.000511797 -0.000025756 -0.000118300 20 8 0.000512056 0.000026384 -0.000118488 21 8 0.000217262 0.000000022 0.000122690 22 1 -0.000096971 -0.000005937 0.000011233 23 1 -0.000096977 0.000005836 0.000011263 ------------------------------------------------------------------- Cartesian Forces: Max 0.002191572 RMS 0.000646787 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.003339751 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 7.42814 # 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 -1.839902 -1.410102 0.379770 2 6 0 -2.410753 -0.724683 -0.624042 3 6 0 -2.411365 0.723663 -0.622848 4 6 0 -1.841070 1.407910 0.382079 5 6 0 -1.191405 0.759143 1.545914 6 6 0 -1.190830 -0.762705 1.544698 7 1 0 -2.899085 -1.231719 -1.469416 8 1 0 -1.702213 -1.131632 2.476648 9 1 0 -1.835962 2.509584 0.396166 10 1 0 -1.702978 1.126191 2.478502 11 1 0 -1.833865 -2.511794 0.392043 12 1 0 -2.900148 1.231679 -1.467373 13 6 0 0.627588 -0.673442 -1.430299 14 1 0 0.090970 -1.377271 -2.067188 15 6 0 0.627050 0.676238 -1.429276 16 1 0 0.089873 1.380604 -2.065100 17 6 0 1.520838 -1.136104 -0.322600 18 6 0 1.519934 1.137932 -0.320878 19 8 0 1.855197 2.223241 0.116680 20 8 0 1.856961 -2.221808 0.113319 21 8 0 2.047590 0.000634 0.324789 22 1 0 -0.126907 1.126685 1.604333 23 1 0 -0.126060 -1.129532 1.602630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342873 0.000000 3 C 2.425854 1.448347 0.000000 4 C 2.818013 2.425854 1.342873 0.000000 5 C 2.546775 2.897802 2.488592 1.482388 0.000000 6 C 1.482388 2.488592 2.897801 2.546774 1.521848 7 H 2.138499 1.100096 2.185879 3.393386 3.996488 8 H 2.119764 3.206542 3.681290 3.294810 2.168460 9 H 3.919722 3.439722 2.135179 1.101776 2.191214 10 H 3.294875 3.681366 3.206588 2.119770 1.125234 11 H 1.101776 2.135179 3.439722 3.919722 3.527491 12 H 3.393386 2.185879 1.100096 2.138499 3.496140 13 C 3.147622 3.143913 3.440802 3.702838 3.770793 14 H 3.117203 2.960939 3.572356 4.181976 4.388993 15 C 3.702879 3.440817 3.143969 3.147692 3.487894 16 H 4.182040 3.572395 2.961056 3.117366 3.881663 17 C 3.444267 3.964535 4.360173 4.274459 3.799943 18 C 4.274563 4.360222 3.964583 3.444326 3.313571 19 O 5.188850 5.238059 4.582488 3.794416 3.669889 20 O 3.794293 4.582408 5.237972 5.188691 4.497881 21 O 4.135915 4.615537 4.615525 4.135865 3.543667 22 H 3.296846 3.689061 3.215822 2.123993 1.127678 23 H 2.123997 3.215866 3.689134 3.296910 2.169164 6 7 8 9 10 6 C 0.000000 7 H 3.496139 0.000000 8 H 1.125234 4.124796 0.000000 9 H 3.527491 4.313696 4.195802 0.000000 10 H 2.168458 4.751470 2.257824 2.503515 0.000000 11 H 2.191214 2.497662 2.503549 5.021380 4.195876 12 H 3.996487 2.463399 4.751378 2.497661 4.124836 13 C 3.487867 3.570801 4.571887 4.420034 4.893765 14 H 3.881550 3.052695 4.891043 4.988870 5.490799 15 C 3.770910 4.009431 4.893884 3.572089 4.571893 16 H 4.389147 4.014092 5.490936 3.322839 4.891151 17 C 3.313513 4.567280 4.268942 5.007571 4.832922 18 C 3.800136 5.144133 4.833147 3.695621 4.268937 19 O 4.498154 6.087336 5.429530 3.712784 4.409346 20 O 3.669722 5.109334 4.409255 6.008640 5.429213 21 O 3.543759 5.404393 4.469178 4.624057 4.469017 22 H 2.169166 4.763924 2.888342 2.508575 1.802268 23 H 1.127677 4.139756 1.802269 4.197915 2.888271 11 12 13 14 15 11 H 0.000000 12 H 4.313696 0.000000 13 C 3.572004 4.009461 0.000000 14 H 3.322642 4.014123 1.090396 0.000000 15 C 4.420050 3.570867 1.349680 2.216126 0.000000 16 H 4.988895 3.052815 2.216126 2.757876 1.090396 17 C 3.695574 5.144125 1.496312 2.268540 2.303947 18 C 5.007666 4.567314 2.303947 3.379021 1.496311 19 O 6.008790 5.109377 3.505844 4.565684 2.508296 20 O 3.712677 6.087302 2.508296 2.930286 3.505845 21 O 4.624122 5.404390 2.356081 3.383569 2.356081 22 H 4.197842 4.139719 3.608145 4.449420 3.158186 23 H 2.508539 4.764012 3.158269 3.684569 3.608384 16 17 18 19 20 16 H 0.000000 17 C 3.379021 0.000000 18 C 2.268539 2.274037 0.000000 19 O 2.930286 3.404404 1.217274 0.000000 20 O 4.565685 1.217274 3.404404 4.445051 0.000000 21 O 3.383570 1.410232 1.410232 2.240604 2.240604 22 H 3.684591 3.398286 2.533506 2.710034 4.167885 23 H 4.449680 2.533540 3.398614 4.168275 2.709887 21 22 23 21 O 0.000000 22 H 2.762908 0.000000 23 H 2.763134 2.256218 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): 1.1266847 0.7418099 0.6086015 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 455.9914558605 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= -0.000214 0.000000 0.000049 Rot= 1.000000 0.000000 0.000040 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) = -0.887847528376E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9981 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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.57D-04 Max=4.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.78D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.14D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.00D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.08D-08 Max=8.05D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.01D-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 -- -1.55870 -1.46038 -1.43117 -1.38974 -1.27408 Alpha occ. eigenvalues -- -1.17269 -1.17102 -0.98582 -0.89142 -0.84537 Alpha occ. eigenvalues -- -0.84418 -0.83584 -0.69029 -0.65927 -0.64945 Alpha occ. eigenvalues -- -0.64893 -0.62003 -0.60839 -0.58032 -0.56733 Alpha occ. eigenvalues -- -0.56359 -0.56345 -0.56183 -0.52587 -0.50185 Alpha occ. eigenvalues -- -0.47355 -0.46616 -0.44865 -0.44536 -0.44259 Alpha occ. eigenvalues -- -0.43948 -0.43122 -0.42109 -0.33440 Alpha virt. eigenvalues -- -0.05287 0.00205 0.03878 0.04037 0.04916 Alpha virt. eigenvalues -- 0.06686 0.06965 0.08680 0.12729 0.12922 Alpha virt. eigenvalues -- 0.12977 0.13289 0.13695 0.14062 0.14397 Alpha virt. eigenvalues -- 0.14970 0.15093 0.16264 0.16747 0.17105 Alpha virt. eigenvalues -- 0.17726 0.18072 0.18145 0.20049 0.20063 Alpha virt. eigenvalues -- 0.21157 0.21165 0.21426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153693 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153523 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153692 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.139453 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139454 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 0.871720 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901949 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870617 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901948 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870617 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871720 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 4.146732 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808674 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146735 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808674 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684299 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684300 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 6.233279 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.233281 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.259091 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.906516 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.906512 Mulliken charges: 1 1 C -0.153693 2 C -0.153523 3 C -0.153522 4 C -0.153692 5 C -0.139453 6 C -0.139454 7 H 0.128280 8 H 0.098051 9 H 0.129383 10 H 0.098052 11 H 0.129383 12 H 0.128280 13 C -0.146732 14 H 0.191326 15 C -0.146735 16 H 0.191326 17 C 0.315701 18 C 0.315700 19 O -0.233279 20 O -0.233281 21 O -0.259091 22 H 0.093484 23 H 0.093488 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024309 2 C -0.025243 3 C -0.025241 4 C -0.024309 5 C 0.052083 6 C 0.052085 13 C 0.044594 15 C 0.044591 17 C 0.315701 18 C 0.315700 19 O -0.233279 20 O -0.233281 21 O -0.259091 APT charges: 1 1 C -0.153693 2 C -0.153523 3 C -0.153522 4 C -0.153692 5 C -0.139453 6 C -0.139454 7 H 0.128280 8 H 0.098051 9 H 0.129383 10 H 0.098052 11 H 0.129383 12 H 0.128280 13 C -0.146732 14 H 0.191326 15 C -0.146735 16 H 0.191326 17 C 0.315701 18 C 0.315700 19 O -0.233279 20 O -0.233281 21 O -0.259091 22 H 0.093484 23 H 0.093488 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024309 2 C -0.025243 3 C -0.025241 4 C -0.024309 5 C 0.052083 6 C 0.052085 13 C 0.044594 15 C 0.044591 17 C 0.315701 18 C 0.315700 19 O -0.233279 20 O -0.233281 21 O -0.259091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8397 Y= 0.0010 Z= -2.9133 Tot= 4.0683 N-N= 4.559914558605D+02 E-N=-8.142759235462D+02 KE=-4.687754965914D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.711 -0.049 113.932 24.723 0.050 60.723 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 -0.001345101 -0.000004641 0.000755290 2 6 -0.000982343 -0.000000272 0.000562745 3 6 -0.000982410 -0.000001392 0.000562778 4 6 -0.001345160 0.000002358 0.000755333 5 6 -0.001047189 0.000001023 0.000582541 6 6 -0.001047242 -0.000002784 0.000582586 7 1 -0.000076467 0.000000673 0.000043547 8 1 -0.000054809 -0.000001911 0.000061773 9 1 -0.000142599 -0.000003770 0.000079743 10 1 -0.000054789 0.000001774 0.000061771 11 1 -0.000142593 0.000003524 0.000079741 12 1 -0.000076480 -0.000000802 0.000043552 13 6 0.002108254 -0.000006565 -0.001451022 14 1 0.000255819 0.000008626 -0.000166171 15 6 0.002108307 0.000010487 -0.001451058 16 1 0.000255839 -0.000008171 -0.000166188 17 6 0.000827948 0.000006957 -0.000449343 18 6 0.000827940 -0.000005569 -0.000449328 19 8 0.000469277 -0.000024321 -0.000104636 20 8 0.000469491 0.000024895 -0.000104785 21 8 0.000152180 -0.000000025 0.000148227 22 1 -0.000088935 -0.000004934 0.000011437 23 1 -0.000088940 0.000004840 0.000011465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002108307 RMS 0.000612254 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 = 0.000000035 at pt 69 Maximum DWI gradient std dev = 0.003626868 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 7.69345 # 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 -1.849902 -1.410121 0.385358 2 6 0 -2.418426 -0.724687 -0.619686 3 6 0 -2.419039 0.723654 -0.618492 4 6 0 -1.851069 1.407912 0.387667 5 6 0 -1.199172 0.759134 1.550194 6 6 0 -1.198598 -0.762709 1.548978 7 1 0 -2.906430 -1.231661 -1.465279 8 1 0 -1.707259 -1.131844 2.482271 9 1 0 -1.848364 2.509561 0.403101 10 1 0 -1.708022 1.126390 2.484125 11 1 0 -1.846266 -2.511791 0.398978 12 1 0 -2.907494 1.231609 -1.463236 13 6 0 0.643534 -0.673382 -1.441392 14 1 0 0.113115 -1.377344 -2.083297 15 6 0 0.642996 0.676208 -1.440369 16 1 0 0.112019 1.380719 -2.081209 17 6 0 1.527098 -1.136072 -0.325880 18 6 0 1.526194 1.137910 -0.324159 19 8 0 1.857837 2.223189 0.116157 20 8 0 1.859602 -2.221753 0.112795 21 8 0 2.048426 0.000634 0.325879 22 1 0 -0.134306 1.126359 1.605201 23 1 0 -0.133459 -1.129214 1.603500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342816 0.000000 3 C 2.425826 1.448342 0.000000 4 C 2.818034 2.425826 1.342816 0.000000 5 C 2.546754 2.897703 2.488480 1.482346 0.000000 6 C 1.482346 2.488479 2.897702 2.546754 1.521843 7 H 2.138447 1.100090 2.185831 3.393308 3.996382 8 H 2.120101 3.208376 3.682966 3.295210 2.168575 9 H 3.919722 3.439683 2.135131 1.101760 2.191179 10 H 3.295276 3.683043 3.208422 2.120106 1.125181 11 H 1.101760 2.135131 3.439683 3.919722 3.527461 12 H 3.393308 2.185831 1.100090 2.138447 3.496048 13 C 3.177581 3.170714 3.465289 3.728309 3.794371 14 H 3.154167 2.996134 3.601618 4.209672 4.414623 15 C 3.728349 3.465304 3.170771 3.177652 3.513393 16 H 4.209736 3.601657 2.996252 3.154331 3.910585 17 C 3.461949 3.977778 4.372207 4.288708 3.813661 18 C 4.288811 4.372256 3.977826 3.462009 3.329307 19 O 5.198148 5.245747 4.591294 3.807149 3.680384 20 O 3.807027 4.591215 5.245662 5.197990 4.506429 21 O 4.146170 4.623089 4.623077 4.146121 3.552628 22 H 3.296212 3.686963 3.213563 2.123426 1.127750 23 H 2.123429 3.213607 3.687037 3.296277 2.168973 6 7 8 9 10 6 C 0.000000 7 H 3.496048 0.000000 8 H 1.125182 4.126878 0.000000 9 H 3.527460 4.313593 4.195555 0.000000 10 H 2.168573 4.753354 2.258235 2.502702 0.000000 11 H 2.191179 2.497626 2.502736 5.021354 4.195630 12 H 3.996381 2.463271 4.753261 2.497625 4.126919 13 C 3.513366 3.593673 4.596906 4.443291 4.917182 14 H 3.910472 3.085583 4.921224 5.013742 5.517841 15 C 3.794489 4.029765 4.917302 3.600894 4.596912 16 H 4.414777 4.039175 5.517979 3.359937 4.921331 17 C 3.329251 4.578595 4.283316 5.021533 4.845706 18 C 3.813854 5.154141 4.845931 3.714562 4.283310 19 O 4.506701 6.093864 5.437339 3.728307 4.418777 20 O 3.680219 5.117192 4.418690 6.018190 5.437022 21 O 3.552721 5.410859 4.476350 4.635262 4.476188 22 H 2.168976 4.761594 2.888410 2.509240 1.802523 23 H 1.127749 4.137302 1.802524 4.197921 2.888338 11 12 13 14 15 11 H 0.000000 12 H 4.313593 0.000000 13 C 3.600807 4.029797 0.000000 14 H 3.359737 4.039207 1.090390 0.000000 15 C 4.443305 3.593741 1.349590 2.216124 0.000000 16 H 5.013765 3.085706 2.216124 2.758065 1.090389 17 C 3.714513 5.154134 1.496373 2.268496 2.303927 18 C 5.021626 4.578631 2.303926 3.379033 1.496373 19 O 6.018340 5.117235 3.505798 4.565687 2.508339 20 O 3.728201 6.093831 2.508340 2.930198 3.505798 21 O 4.635326 5.410857 2.356112 3.383546 2.356113 22 H 4.197847 4.137263 3.622959 4.464837 3.175269 23 H 2.509203 4.761683 3.175353 3.703356 3.623199 16 17 18 19 20 16 H 0.000000 17 C 3.379033 0.000000 18 C 2.268496 2.273982 0.000000 19 O 2.930198 3.404324 1.217250 0.000000 20 O 4.565688 1.217250 3.404324 4.444944 0.000000 21 O 3.383546 1.410203 1.410203 2.240549 2.240549 22 H 3.703376 3.407041 2.545550 2.718258 4.172865 23 H 4.465099 2.545586 3.407370 4.173256 2.718113 21 22 23 21 O 0.000000 22 H 2.769159 0.000000 23 H 2.769386 2.255574 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): 1.1245022 0.7363454 0.6055647 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 455.4371135282 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= -0.000199 0.000000 0.000039 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) = -0.891854636137E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9981 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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.90D-05 Max=2.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.92D-06 Max=2.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.40D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.00D-08 Max=7.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.59D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.99D-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 -- -1.55868 -1.46048 -1.43077 -1.38990 -1.27438 Alpha occ. eigenvalues -- -1.17230 -1.17069 -0.98597 -0.89106 -0.84554 Alpha occ. eigenvalues -- -0.84386 -0.83601 -0.69038 -0.65905 -0.64957 Alpha occ. eigenvalues -- -0.64869 -0.61970 -0.60853 -0.58024 -0.56751 Alpha occ. eigenvalues -- -0.56372 -0.56319 -0.56187 -0.52558 -0.50153 Alpha occ. eigenvalues -- -0.47362 -0.46598 -0.44864 -0.44497 -0.44227 Alpha occ. eigenvalues -- -0.43958 -0.43091 -0.42171 -0.33410 Alpha virt. eigenvalues -- -0.05304 0.00242 0.03868 0.04023 0.04902 Alpha virt. eigenvalues -- 0.06719 0.06951 0.08664 0.12707 0.12952 Alpha virt. eigenvalues -- 0.13007 0.13272 0.13724 0.14043 0.14430 Alpha virt. eigenvalues -- 0.14999 0.15126 0.16293 0.16774 0.17134 Alpha virt. eigenvalues -- 0.17759 0.18060 0.18175 0.20083 0.20098 Alpha virt. eigenvalues -- 0.21146 0.21200 0.21415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153689 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153446 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153445 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153689 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.139233 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139235 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 0.871862 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902126 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870788 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.902125 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870788 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871862 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 4.146597 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808711 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146600 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808711 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684386 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684386 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 6.233036 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.233038 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258992 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.906629 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.906625 Mulliken charges: 1 1 C -0.153689 2 C -0.153446 3 C -0.153445 4 C -0.153689 5 C -0.139233 6 C -0.139235 7 H 0.128138 8 H 0.097874 9 H 0.129212 10 H 0.097875 11 H 0.129212 12 H 0.128138 13 C -0.146597 14 H 0.191289 15 C -0.146600 16 H 0.191289 17 C 0.315614 18 C 0.315614 19 O -0.233036 20 O -0.233038 21 O -0.258992 22 H 0.093371 23 H 0.093375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024477 2 C -0.025308 3 C -0.025307 4 C -0.024477 5 C 0.052012 6 C 0.052014 13 C 0.044692 15 C 0.044688 17 C 0.315614 18 C 0.315614 19 O -0.233036 20 O -0.233038 21 O -0.258992 APT charges: 1 1 C -0.153689 2 C -0.153446 3 C -0.153445 4 C -0.153689 5 C -0.139233 6 C -0.139235 7 H 0.128138 8 H 0.097874 9 H 0.129212 10 H 0.097875 11 H 0.129212 12 H 0.128138 13 C -0.146597 14 H 0.191289 15 C -0.146600 16 H 0.191289 17 C 0.315614 18 C 0.315614 19 O -0.233036 20 O -0.233038 21 O -0.258992 22 H 0.093371 23 H 0.093375 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024477 2 C -0.025308 3 C -0.025307 4 C -0.024477 5 C 0.052012 6 C 0.052014 13 C 0.044692 15 C 0.044688 17 C 0.315614 18 C 0.315614 19 O -0.233036 20 O -0.233038 21 O -0.258992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7952 Y= 0.0011 Z= -2.9438 Tot= 4.0594 N-N= 4.554371135282D+02 E-N=-8.131839685480D+02 KE=-4.686665148601D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.378 -0.049 113.908 24.693 0.050 60.927 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 -0.001237757 -0.000003387 0.000689913 2 6 -0.000997902 0.000000717 0.000561807 3 6 -0.000997958 -0.000002397 0.000561833 4 6 -0.001237819 0.000001291 0.000689959 5 6 -0.000954228 0.000000864 0.000523902 6 6 -0.000954283 -0.000002458 0.000523946 7 1 -0.000082040 0.000000523 0.000045893 8 1 -0.000050445 -0.000001471 0.000055633 9 1 -0.000127050 -0.000002723 0.000070567 10 1 -0.000050424 0.000001347 0.000055631 11 1 -0.000127043 0.000002506 0.000070564 12 1 -0.000082052 -0.000000661 0.000045898 13 6 0.002031665 -0.000007608 -0.001377930 14 1 0.000248962 0.000009523 -0.000157059 15 6 0.002031700 0.000011357 -0.001377947 16 1 0.000248979 -0.000009086 -0.000157076 17 6 0.000776847 0.000007373 -0.000417415 18 6 0.000776827 -0.000006074 -0.000417398 19 8 0.000427485 -0.000023261 -0.000090758 20 8 0.000427653 0.000023780 -0.000090880 21 8 0.000091513 -0.000000066 0.000169628 22 1 -0.000081312 -0.000004112 0.000010631 23 1 -0.000081317 0.000004023 0.000010658 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031700 RMS 0.000581062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 69 Maximum DWI gradient std dev = 0.003972580 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 7.95876 # 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 -1.859605 -1.410132 0.390727 2 6 0 -2.426589 -0.724688 -0.615113 3 6 0 -2.427203 0.723642 -0.613918 4 6 0 -1.860773 1.407906 0.393037 5 6 0 -1.206607 0.759125 1.554236 6 6 0 -1.206033 -0.762713 1.553021 7 1 0 -2.914628 -1.231610 -1.460709 8 1 0 -1.712098 -1.132020 2.487605 9 1 0 -1.860027 2.509527 0.409568 10 1 0 -1.712859 1.126554 2.489459 11 1 0 -1.857928 -2.511777 0.405444 12 1 0 -2.915694 1.231544 -1.458665 13 6 0 0.659699 -0.673327 -1.452491 14 1 0 0.135720 -1.377423 -2.099509 15 6 0 0.659162 0.676182 -1.451468 16 1 0 0.134624 1.380841 -2.097421 17 6 0 1.533287 -1.136041 -0.329082 18 6 0 1.532382 1.137889 -0.327360 19 8 0 1.860363 2.223143 0.115693 20 8 0 1.862129 -2.221703 0.112330 21 8 0 2.048959 0.000633 0.327157 22 1 0 -0.141422 1.126076 1.606015 23 1 0 -0.140576 -1.128939 1.604317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342765 0.000000 3 C 2.425793 1.448331 0.000000 4 C 2.818039 2.425793 1.342765 0.000000 5 C 2.546731 2.897609 2.488375 1.482307 0.000000 6 C 1.482307 2.488375 2.897608 2.546730 1.521839 7 H 2.138402 1.100084 2.185783 3.393233 3.996281 8 H 2.120378 3.209871 3.684332 3.295534 2.168670 9 H 3.919704 3.439638 2.135088 1.101745 2.191148 10 H 3.295601 3.684410 3.209918 2.120383 1.125138 11 H 1.101745 2.135088 3.439638 3.919704 3.527428 12 H 3.393232 2.185783 1.100084 2.138401 3.495959 13 C 3.207371 3.198283 3.490514 3.753702 3.817778 14 H 3.191186 3.032313 3.631808 4.237550 4.440331 15 C 3.753742 3.490528 3.198342 3.207443 3.538677 16 H 4.237612 3.631846 3.032433 3.191351 3.939547 17 C 3.479219 3.991446 4.384636 4.302646 3.826952 18 C 4.302748 4.384684 3.991495 3.479279 3.344538 19 O 5.207157 5.253736 4.600441 3.819474 3.690401 20 O 3.819352 4.600362 5.253652 5.207001 4.514595 21 O 4.155860 4.630821 4.630809 4.155811 3.560863 22 H 3.295668 3.685204 3.211674 2.122949 1.127809 23 H 2.122953 3.211720 3.685280 3.295734 2.168806 6 7 8 9 10 6 C 0.000000 7 H 3.495959 0.000000 8 H 1.125139 4.128581 0.000000 9 H 3.527427 4.313494 4.195352 0.000000 10 H 2.168667 4.754894 2.258574 2.502043 0.000000 11 H 2.191147 2.497593 2.502078 5.021306 4.195428 12 H 3.996280 2.463155 4.754800 2.497593 4.128622 13 C 3.538650 3.617674 4.621707 4.466188 4.940402 14 H 3.939435 3.119929 4.951391 5.038537 5.544887 15 C 3.817895 4.051140 4.940523 3.629176 4.621712 16 H 4.440485 4.065494 5.545026 3.396698 4.951497 17 C 3.344482 4.590606 4.297239 5.034912 4.858083 18 C 3.827145 5.164776 4.858310 3.732679 4.297231 19 O 4.514867 6.100894 5.444774 3.742950 4.427774 20 O 3.690238 5.125636 4.427690 6.027215 5.444456 21 O 3.560957 5.417757 4.482855 4.645590 4.482692 22 H 2.168808 4.759638 2.888464 2.509785 1.802745 23 H 1.127809 4.135250 1.802746 4.197901 2.888391 11 12 13 14 15 11 H 0.000000 12 H 4.313493 0.000000 13 C 3.629086 4.051173 0.000000 14 H 3.396495 4.065528 1.090384 0.000000 15 C 4.466201 3.617744 1.349509 2.216132 0.000000 16 H 5.038558 3.120054 2.216132 2.758265 1.090384 17 C 3.732629 5.164769 1.496432 2.268451 2.303910 18 C 5.035005 4.590643 2.303909 3.379049 1.496431 19 O 6.027363 5.125680 3.505757 4.565697 2.508379 20 O 3.742843 6.100862 2.508380 2.930106 3.505757 21 O 4.645654 5.417756 2.356144 3.383523 2.356144 22 H 4.197826 4.135211 3.637871 4.480538 3.192419 23 H 2.509748 4.759729 3.192506 3.722419 3.638113 16 17 18 19 20 16 H 0.000000 17 C 3.379049 0.000000 18 C 2.268450 2.273931 0.000000 19 O 2.930106 3.404250 1.217227 0.000000 20 O 4.565697 1.217228 3.404250 4.444847 0.000000 21 O 3.383523 1.410176 1.410176 2.240499 2.240499 22 H 3.722438 3.415615 2.557284 2.726125 4.177671 23 H 4.480802 2.557322 3.415944 4.178063 2.725983 21 22 23 21 O 0.000000 22 H 2.774864 0.000000 23 H 2.775091 2.255016 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): 1.1224033 0.7309714 0.6025431 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 454.8918393219 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= -0.000182 0.000000 0.000029 Rot= 1.000000 0.000000 0.000036 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) = -0.895663627390E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9981 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=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.71D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.92D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=4.46D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.91D-08 Max=7.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.58D-08 Max=1.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=1.98D-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 -- -1.55867 -1.46059 -1.43039 -1.39004 -1.27466 Alpha occ. eigenvalues -- -1.17193 -1.17037 -0.98612 -0.89070 -0.84571 Alpha occ. eigenvalues -- -0.84353 -0.83617 -0.69046 -0.65885 -0.64969 Alpha occ. eigenvalues -- -0.64844 -0.61938 -0.60867 -0.58015 -0.56771 Alpha occ. eigenvalues -- -0.56386 -0.56291 -0.56190 -0.52528 -0.50122 Alpha occ. eigenvalues -- -0.47370 -0.46579 -0.44866 -0.44455 -0.44196 Alpha occ. eigenvalues -- -0.43967 -0.43061 -0.42231 -0.33379 Alpha virt. eigenvalues -- -0.05320 0.00278 0.03859 0.04009 0.04888 Alpha virt. eigenvalues -- 0.06748 0.06941 0.08650 0.12685 0.12982 Alpha virt. eigenvalues -- 0.13037 0.13256 0.13752 0.14025 0.14462 Alpha virt. eigenvalues -- 0.15027 0.15159 0.16321 0.16801 0.17163 Alpha virt. eigenvalues -- 0.17791 0.18049 0.18206 0.20117 0.20131 Alpha virt. eigenvalues -- 0.21135 0.21234 0.21406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153694 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153348 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153347 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153693 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.139027 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139029 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 0.871995 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902300 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870955 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.902300 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870956 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871994 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 4.146489 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808746 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146492 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808747 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684461 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684462 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 6.232808 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.232810 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258897 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.906727 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.906723 Mulliken charges: 1 1 C -0.153694 2 C -0.153348 3 C -0.153347 4 C -0.153693 5 C -0.139027 6 C -0.139029 7 H 0.128005 8 H 0.097700 9 H 0.129045 10 H 0.097700 11 H 0.129044 12 H 0.128006 13 C -0.146489 14 H 0.191254 15 C -0.146492 16 H 0.191253 17 C 0.315539 18 C 0.315538 19 O -0.232808 20 O -0.232810 21 O -0.258897 22 H 0.093273 23 H 0.093277 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024649 2 C -0.025343 3 C -0.025341 4 C -0.024649 5 C 0.051946 6 C 0.051948 13 C 0.044764 15 C 0.044761 17 C 0.315539 18 C 0.315538 19 O -0.232808 20 O -0.232810 21 O -0.258897 APT charges: 1 1 C -0.153694 2 C -0.153348 3 C -0.153347 4 C -0.153693 5 C -0.139027 6 C -0.139029 7 H 0.128005 8 H 0.097700 9 H 0.129045 10 H 0.097700 11 H 0.129044 12 H 0.128006 13 C -0.146489 14 H 0.191254 15 C -0.146492 16 H 0.191253 17 C 0.315539 18 C 0.315538 19 O -0.232808 20 O -0.232810 21 O -0.258897 22 H 0.093273 23 H 0.093277 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024649 2 C -0.025343 3 C -0.025341 4 C -0.024649 5 C 0.051946 6 C 0.051948 13 C 0.044764 15 C 0.044761 17 C 0.315539 18 C 0.315538 19 O -0.232808 20 O -0.232810 21 O -0.258897 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7503 Y= 0.0011 Z= -2.9745 Tot= 4.0512 N-N= 4.548918393219D+02 E-N=-8.121100277824D+02 KE=-4.685593349421D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.068 -0.049 113.886 24.668 0.050 61.118 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 -0.001143349 -0.000002440 0.000632465 2 6 -0.001006096 0.000001243 0.000558509 3 6 -0.001006150 -0.000002929 0.000558539 4 6 -0.001143401 0.000000511 0.000632506 5 6 -0.000867205 0.000000786 0.000469653 6 6 -0.000867261 -0.000002227 0.000469696 7 1 -0.000086384 0.000000422 0.000047779 8 1 -0.000045618 -0.000001089 0.000050192 9 1 -0.000113848 -0.000001942 0.000062818 10 1 -0.000045597 0.000000978 0.000050190 11 1 -0.000113840 0.000001748 0.000062814 12 1 -0.000086394 -0.000000567 0.000047784 13 6 0.001960253 -0.000008471 -0.001309706 14 1 0.000242139 0.000010338 -0.000148287 15 6 0.001960265 0.000012061 -0.001309703 16 1 0.000242151 -0.000009919 -0.000148302 17 6 0.000729579 0.000007714 -0.000388675 18 6 0.000729563 -0.000006499 -0.000388659 19 8 0.000386791 -0.000022545 -0.000077164 20 8 0.000386931 0.000023012 -0.000077262 21 8 0.000035784 -0.000000103 0.000186636 22 1 -0.000074154 -0.000003445 0.000009077 23 1 -0.000074159 0.000003364 0.000009102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001960265 RMS 0.000552661 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 = 0.000000023 at pt 69 Maximum DWI gradient std dev = 0.004352008 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 8.22407 # 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 -1.869037 -1.410137 0.395897 2 6 0 -2.435198 -0.724688 -0.610343 3 6 0 -2.435813 0.723627 -0.609148 4 6 0 -1.870205 1.407895 0.398207 5 6 0 -1.213692 0.759117 1.558036 6 6 0 -1.213119 -0.762716 1.556821 7 1 0 -2.923617 -1.231565 -1.455740 8 1 0 -1.716657 -1.132164 2.492672 9 1 0 -1.871037 2.509488 0.415623 10 1 0 -1.717416 1.126687 2.494526 11 1 0 -1.868937 -2.511757 0.411499 12 1 0 -2.924684 1.231483 -1.453695 13 6 0 0.676069 -0.673275 -1.463583 14 1 0 0.158737 -1.377503 -2.115777 15 6 0 0.675532 0.676161 -1.462560 16 1 0 0.157640 1.380964 -2.113689 17 6 0 1.539398 -1.136012 -0.332207 18 6 0 1.538494 1.137870 -0.330486 19 8 0 1.862759 2.223101 0.115294 20 8 0 1.864525 -2.221658 0.111930 21 8 0 2.049187 0.000632 0.328609 22 1 0 -0.148228 1.125832 1.606703 23 1 0 -0.147382 -1.128702 1.605007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342720 0.000000 3 C 2.425758 1.448316 0.000000 4 C 2.818033 2.425758 1.342720 0.000000 5 C 2.546705 2.897520 2.488278 1.482271 0.000000 6 C 1.482271 2.488278 2.897520 2.546705 1.521834 7 H 2.138361 1.100078 2.185737 3.393161 3.996186 8 H 2.120602 3.211081 3.685435 3.295794 2.168746 9 H 3.919674 3.439590 2.135047 1.101731 2.191120 10 H 3.295862 3.685514 3.211128 2.120607 1.125103 11 H 1.101731 2.135047 3.439590 3.919675 3.527394 12 H 3.393161 2.185737 1.100078 2.138361 3.495876 13 C 3.237004 3.226554 3.516419 3.779027 3.840980 14 H 3.228225 3.069364 3.662836 4.265579 4.466051 15 C 3.779065 3.516432 3.226613 3.237077 3.563713 16 H 4.265640 3.662873 3.069484 3.228390 3.968478 17 C 3.496099 4.005492 4.397415 4.316291 3.839797 18 C 4.316391 4.397462 4.005541 3.496160 3.359240 19 O 5.215884 5.261981 4.609876 3.831399 3.699906 20 O 3.831278 4.609796 5.261897 5.215728 4.522352 21 O 4.165006 4.638689 4.638678 4.164958 3.568357 22 H 3.295204 3.683742 3.210111 2.122553 1.127858 23 H 2.122557 3.210157 3.683819 3.295271 2.168659 6 7 8 9 10 6 C 0.000000 7 H 3.495876 0.000000 8 H 1.125104 4.129962 0.000000 9 H 3.527394 4.313398 4.195186 0.000000 10 H 2.168744 4.756140 2.258851 2.501514 0.000000 11 H 2.191119 2.497563 2.501549 5.021247 4.195263 12 H 3.996185 2.463049 4.756045 2.497563 4.130003 13 C 3.563688 3.642731 4.646253 4.488779 4.963392 14 H 3.968366 3.155607 4.981475 5.063266 5.571877 15 C 3.841098 4.073492 4.963514 3.657003 4.646257 16 H 4.466206 4.092964 5.572016 3.433150 4.981580 17 C 3.359186 4.603256 4.310667 5.047770 4.870017 18 C 3.839990 5.175988 4.870244 3.750054 4.310657 19 O 4.522624 6.108376 5.451783 3.756786 4.436273 20 O 3.699745 5.134606 4.436192 6.035759 5.451466 21 O 3.568452 5.425034 4.488650 4.655114 4.488485 22 H 2.168662 4.758010 2.888504 2.510228 1.802937 23 H 1.127857 4.133550 1.802937 4.197861 2.888430 11 12 13 14 15 11 H 0.000000 12 H 4.313397 0.000000 13 C 3.656911 4.073527 0.000000 14 H 3.432945 4.092999 1.090380 0.000000 15 C 4.488790 3.642803 1.349436 2.216147 0.000000 16 H 5.063286 3.155734 2.216147 2.758468 1.090380 17 C 3.750003 5.175983 1.496487 2.268406 2.303895 18 C 5.047861 4.603294 2.303895 3.379068 1.496487 19 O 6.035906 5.134651 3.505720 4.565711 2.508417 20 O 3.756679 6.108346 2.508417 2.930015 3.505721 21 O 4.655176 5.425034 2.356174 3.383502 2.356174 22 H 4.197786 4.133511 3.652795 4.496418 3.209543 23 H 2.510190 4.758102 3.209631 3.741637 3.653038 16 17 18 19 20 16 H 0.000000 17 C 3.379068 0.000000 18 C 2.268406 2.273883 0.000000 19 O 2.930015 3.404182 1.217207 0.000000 20 O 4.565711 1.217207 3.404183 4.444760 0.000000 21 O 3.383502 1.410150 1.410151 2.240452 2.240452 22 H 3.741653 3.423944 2.568633 2.733563 4.182250 23 H 4.496684 2.568673 3.424275 4.182642 2.733424 21 22 23 21 O 0.000000 22 H 2.779970 0.000000 23 H 2.780199 2.254534 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): 1.1203868 0.7256946 0.5995427 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 454.3564401739 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= -0.000165 0.000000 0.000019 Rot= 1.000000 0.000000 0.000033 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) = -0.899291319910E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9981 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.91D-06 Max=2.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.88D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=8.83D-08 Max=7.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=1.96D-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 -- -1.55866 -1.46069 -1.43001 -1.39018 -1.27492 Alpha occ. eigenvalues -- -1.17156 -1.17005 -0.98626 -0.89035 -0.84587 Alpha occ. eigenvalues -- -0.84321 -0.83633 -0.69055 -0.65867 -0.64981 Alpha occ. eigenvalues -- -0.64819 -0.61906 -0.60880 -0.58004 -0.56791 Alpha occ. eigenvalues -- -0.56399 -0.56262 -0.56194 -0.52499 -0.50091 Alpha occ. eigenvalues -- -0.47377 -0.46559 -0.44870 -0.44411 -0.44166 Alpha occ. eigenvalues -- -0.43976 -0.43032 -0.42287 -0.33348 Alpha virt. eigenvalues -- -0.05336 0.00314 0.03850 0.03996 0.04875 Alpha virt. eigenvalues -- 0.06773 0.06935 0.08636 0.12665 0.13011 Alpha virt. eigenvalues -- 0.13067 0.13240 0.13781 0.14007 0.14494 Alpha virt. eigenvalues -- 0.15056 0.15191 0.16350 0.16829 0.17192 Alpha virt. eigenvalues -- 0.17823 0.18038 0.18236 0.20151 0.20164 Alpha virt. eigenvalues -- 0.21125 0.21267 0.21396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153706 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153232 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153231 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153705 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138834 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138836 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 0.872118 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902471 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871118 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.902471 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871118 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872117 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 4.146405 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808779 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146408 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808779 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684526 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684527 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 6.232595 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.232596 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258806 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.906811 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.906807 Mulliken charges: 1 1 C -0.153706 2 C -0.153232 3 C -0.153231 4 C -0.153705 5 C -0.138834 6 C -0.138836 7 H 0.127882 8 H 0.097529 9 H 0.128882 10 H 0.097529 11 H 0.128882 12 H 0.127883 13 C -0.146405 14 H 0.191221 15 C -0.146408 16 H 0.191221 17 C 0.315474 18 C 0.315473 19 O -0.232595 20 O -0.232596 21 O -0.258806 22 H 0.093189 23 H 0.093193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024824 2 C -0.025350 3 C -0.025349 4 C -0.024824 5 C 0.051884 6 C 0.051886 13 C 0.044815 15 C 0.044812 17 C 0.315474 18 C 0.315473 19 O -0.232595 20 O -0.232596 21 O -0.258806 APT charges: 1 1 C -0.153706 2 C -0.153232 3 C -0.153231 4 C -0.153705 5 C -0.138834 6 C -0.138836 7 H 0.127882 8 H 0.097529 9 H 0.128882 10 H 0.097529 11 H 0.128882 12 H 0.127883 13 C -0.146405 14 H 0.191221 15 C -0.146408 16 H 0.191221 17 C 0.315474 18 C 0.315473 19 O -0.232595 20 O -0.232596 21 O -0.258806 22 H 0.093189 23 H 0.093193 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024824 2 C -0.025350 3 C -0.025349 4 C -0.024824 5 C 0.051884 6 C 0.051886 13 C 0.044815 15 C 0.044812 17 C 0.315474 18 C 0.315473 19 O -0.232595 20 O -0.232596 21 O -0.258806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7052 Y= 0.0012 Z= -3.0053 Tot= 4.0435 N-N= 4.543564401739D+02 E-N=-8.110556773774D+02 KE=-4.684541179717D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.781 -0.050 113.867 24.645 0.050 61.296 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 -0.001059921 -0.000001652 0.000581767 2 6 -0.001007304 0.000001375 0.000553025 3 6 -0.001007350 -0.000003057 0.000553052 4 6 -0.001059966 -0.000000131 0.000581807 5 6 -0.000786226 0.000000778 0.000419696 6 6 -0.000786284 -0.000002077 0.000419740 7 1 -0.000089562 0.000000364 0.000049239 8 1 -0.000040549 -0.000000759 0.000045354 9 1 -0.000102625 -0.000001380 0.000056256 10 1 -0.000040529 0.000000660 0.000045351 11 1 -0.000102617 0.000001206 0.000056251 12 1 -0.000089571 -0.000000514 0.000049244 13 6 0.001892612 -0.000009181 -0.001245223 14 1 0.000235289 0.000011054 -0.000139816 15 6 0.001892611 0.000012618 -0.001245209 16 1 0.000235298 -0.000010652 -0.000139831 17 6 0.000685682 0.000007994 -0.000362694 18 6 0.000685666 -0.000006857 -0.000362676 19 8 0.000347482 -0.000022117 -0.000064247 20 8 0.000347596 0.000022533 -0.000064328 21 8 -0.000014751 -0.000000133 0.000199193 22 1 -0.000067489 -0.000002910 0.000007012 23 1 -0.000067493 0.000002838 0.000007036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892612 RMS 0.000526518 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 = 0.000000018 at pt 70 Maximum DWI gradient std dev = 0.004748496 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 8.48938 # 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 -1.878221 -1.410138 0.400887 2 6 0 -2.444206 -0.724687 -0.605398 3 6 0 -2.444820 0.723611 -0.604203 4 6 0 -1.879391 1.407881 0.403197 5 6 0 -1.220419 0.759109 1.561592 6 6 0 -1.219846 -0.762719 1.560377 7 1 0 -2.933328 -1.231525 -1.450404 8 1 0 -1.720879 -1.132280 2.497493 9 1 0 -1.881477 2.509446 0.421321 10 1 0 -1.721636 1.126793 2.499347 11 1 0 -1.879376 -2.511733 0.417195 12 1 0 -2.934395 1.231427 -1.448359 13 6 0 0.692631 -0.673227 -1.474655 14 1 0 0.182118 -1.377582 -2.132061 15 6 0 0.692093 0.676143 -1.473633 16 1 0 0.181022 1.381086 -2.129972 17 6 0 1.545428 -1.135985 -0.335260 18 6 0 1.544523 1.137853 -0.333538 19 8 0 1.865013 2.223062 0.114962 20 8 0 1.866780 -2.221617 0.111597 21 8 0 2.049114 0.000631 0.330218 22 1 0 -0.154709 1.125620 1.607208 23 1 0 -0.153864 -1.128496 1.605514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342680 0.000000 3 C 2.425721 1.448299 0.000000 4 C 2.818019 2.425722 1.342680 0.000000 5 C 2.546678 2.897439 2.488189 1.482237 0.000000 6 C 1.482237 2.488189 2.897438 2.546678 1.521829 7 H 2.138324 1.100073 2.185693 3.393093 3.996098 8 H 2.120783 3.212051 3.686319 3.296001 2.168807 9 H 3.919638 3.439540 2.135009 1.101717 2.191094 10 H 3.296069 3.686398 3.212098 2.120788 1.125075 11 H 1.101717 2.135009 3.439540 3.919639 3.527361 12 H 3.393093 2.185693 1.100073 2.138324 3.495798 13 C 3.266492 3.255457 3.542942 3.804291 3.863954 14 H 3.265254 3.107177 3.694613 4.293734 4.491729 15 C 3.804327 3.542955 3.255516 3.266566 3.588478 16 H 4.293794 3.694649 3.107297 3.265419 3.997316 17 C 3.512613 4.019866 4.410500 4.329660 3.852187 18 C 4.329760 4.410547 4.019915 3.512674 3.373407 19 O 5.224337 5.270438 4.619547 3.842936 3.708880 20 O 3.842815 4.619468 5.270355 5.224182 4.529682 21 O 4.173635 4.646653 4.646643 4.173586 3.575111 22 H 3.294810 3.682534 3.208826 2.122226 1.127896 23 H 2.122230 3.208873 3.682613 3.294878 2.168530 6 7 8 9 10 6 C 0.000000 7 H 3.495798 0.000000 8 H 1.125076 4.131074 0.000000 9 H 3.527360 4.313306 4.195051 0.000000 10 H 2.168805 4.757142 2.259074 2.501094 0.000000 11 H 2.191094 2.497534 2.501130 5.021181 4.195129 12 H 3.996097 2.462954 4.757046 2.497533 4.131116 13 C 3.588453 3.668768 4.670516 4.511115 4.986125 14 H 3.997206 3.192490 5.011421 5.087943 5.598760 15 C 3.864072 4.096757 4.986248 3.684442 4.670518 16 H 4.491883 4.121496 5.598900 3.469322 5.011524 17 C 3.373353 4.616485 4.323571 5.060164 4.881483 18 C 3.852380 5.187725 4.881711 3.766770 4.323558 19 O 4.529953 6.116259 5.458333 3.769888 4.444226 20 O 3.708721 5.144042 4.444148 6.043866 5.458015 21 O 3.575206 5.432638 4.493708 4.663903 4.493541 22 H 2.168533 4.756664 2.888531 2.510584 1.803101 23 H 1.127896 4.132151 1.803102 4.197807 2.888456 11 12 13 14 15 11 H 0.000000 12 H 4.313306 0.000000 13 C 3.684348 4.096793 0.000000 14 H 3.469116 4.121533 1.090376 0.000000 15 C 4.511124 3.668841 1.349371 2.216165 0.000000 16 H 5.087961 3.192619 2.216165 2.758669 1.090376 17 C 3.766717 5.187721 1.496539 2.268364 2.303884 18 C 5.060254 4.616524 2.303884 3.379089 1.496539 19 O 6.044012 5.144087 3.505689 4.565729 2.508452 20 O 3.769781 6.116230 2.508452 2.929928 3.505689 21 O 4.663965 5.432638 2.356204 3.383483 2.356204 22 H 4.197731 4.132111 3.667658 4.512383 3.226559 23 H 2.510546 4.756757 3.226649 3.760904 3.667903 16 17 18 19 20 16 H 0.000000 17 C 3.379089 0.000000 18 C 2.268364 2.273839 0.000000 19 O 2.929928 3.404120 1.217187 0.000000 20 O 4.565729 1.217187 3.404120 4.444681 0.000000 21 O 3.383484 1.410127 1.410127 2.240408 2.240408 22 H 3.760917 3.431983 2.579542 2.740521 4.186558 23 H 4.512651 2.579584 3.432315 4.186951 2.740384 21 22 23 21 O 0.000000 22 H 2.784445 0.000000 23 H 2.784676 2.254117 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): 1.1184512 0.7205191 0.5965680 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 453.8315021205 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= -0.000148 0.000000 0.000009 Rot= 1.000000 0.000000 0.000031 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) = -0.902750988319E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9981 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.56D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.56D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.90D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.84D-07 Max=4.42D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.76D-08 Max=7.81D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.56D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=1.94D-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 -- -1.55866 -1.46078 -1.42965 -1.39031 -1.27517 Alpha occ. eigenvalues -- -1.17121 -1.16973 -0.98640 -0.89001 -0.84603 Alpha occ. eigenvalues -- -0.84289 -0.83649 -0.69063 -0.65850 -0.64992 Alpha occ. eigenvalues -- -0.64794 -0.61875 -0.60893 -0.57992 -0.56810 Alpha occ. eigenvalues -- -0.56412 -0.56232 -0.56197 -0.52470 -0.50061 Alpha occ. eigenvalues -- -0.47384 -0.46538 -0.44876 -0.44366 -0.44136 Alpha occ. eigenvalues -- -0.43985 -0.43003 -0.42340 -0.33318 Alpha virt. eigenvalues -- -0.05352 0.00348 0.03842 0.03984 0.04863 Alpha virt. eigenvalues -- 0.06791 0.06936 0.08622 0.12644 0.13040 Alpha virt. eigenvalues -- 0.13095 0.13225 0.13809 0.13990 0.14525 Alpha virt. eigenvalues -- 0.15084 0.15223 0.16378 0.16856 0.17220 Alpha virt. eigenvalues -- 0.17855 0.18027 0.18266 0.20184 0.20197 Alpha virt. eigenvalues -- 0.21116 0.21299 0.21388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153723 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153103 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153102 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153723 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138653 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138654 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 0.872232 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902639 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871277 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.902639 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871277 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872232 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 4.146344 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808809 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146347 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808809 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684583 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684583 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 6.232394 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.232395 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258720 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.906883 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.906879 Mulliken charges: 1 1 C -0.153723 2 C -0.153103 3 C -0.153102 4 C -0.153723 5 C -0.138653 6 C -0.138654 7 H 0.127768 8 H 0.097361 9 H 0.128723 10 H 0.097361 11 H 0.128723 12 H 0.127768 13 C -0.146344 14 H 0.191191 15 C -0.146347 16 H 0.191191 17 C 0.315417 18 C 0.315417 19 O -0.232394 20 O -0.232395 21 O -0.258720 22 H 0.093117 23 H 0.093121 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025000 2 C -0.025335 3 C -0.025334 4 C -0.025000 5 C 0.051825 6 C 0.051827 13 C 0.044847 15 C 0.044844 17 C 0.315417 18 C 0.315417 19 O -0.232394 20 O -0.232395 21 O -0.258720 APT charges: 1 1 C -0.153723 2 C -0.153103 3 C -0.153102 4 C -0.153723 5 C -0.138653 6 C -0.138654 7 H 0.127768 8 H 0.097361 9 H 0.128723 10 H 0.097361 11 H 0.128723 12 H 0.127768 13 C -0.146344 14 H 0.191191 15 C -0.146347 16 H 0.191191 17 C 0.315417 18 C 0.315417 19 O -0.232394 20 O -0.232395 21 O -0.258720 22 H 0.093117 23 H 0.093121 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025000 2 C -0.025335 3 C -0.025334 4 C -0.025000 5 C 0.051825 6 C 0.051827 13 C 0.044847 15 C 0.044844 17 C 0.315417 18 C 0.315417 19 O -0.232394 20 O -0.232395 21 O -0.258720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6598 Y= 0.0012 Z= -3.0362 Tot= 4.0365 N-N= 4.538315021205D+02 E-N=-8.100220586208D+02 KE=-4.683509802332D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.514 -0.050 113.850 24.624 0.050 61.463 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 -0.000985613 -0.000000943 0.000536757 2 6 -0.001001999 0.000001242 0.000545475 3 6 -0.001002037 -0.000002911 0.000545501 4 6 -0.000985649 -0.000000709 0.000536792 5 6 -0.000711207 0.000000823 0.000373841 6 6 -0.000711266 -0.000001990 0.000373885 7 1 -0.000091657 0.000000342 0.000050298 8 1 -0.000035413 -0.000000481 0.000041027 9 1 -0.000093054 -0.000000991 0.000050683 10 1 -0.000035391 0.000000392 0.000041023 11 1 -0.000093047 0.000000834 0.000050678 12 1 -0.000091666 -0.000000496 0.000050304 13 6 0.001827483 -0.000009750 -0.001183512 14 1 0.000228355 0.000011668 -0.000131605 15 6 0.001827472 0.000013040 -0.001183490 16 1 0.000228361 -0.000011282 -0.000131620 17 6 0.000644658 0.000008205 -0.000339066 18 6 0.000644637 -0.000007137 -0.000339049 19 8 0.000309775 -0.000021932 -0.000052288 20 8 0.000309869 0.000022299 -0.000052354 21 8 -0.000059965 -0.000000159 0.000207429 22 1 -0.000061321 -0.000002488 0.000004635 23 1 -0.000061326 0.000002424 0.000004658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001827483 RMS 0.000502138 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 = 0.000000013 at pt 71 Maximum DWI gradient std dev = 0.005153878 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 8.75470 # 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 -1.887183 -1.410136 0.405715 2 6 0 -2.453566 -0.724685 -0.600298 3 6 0 -2.454181 0.723594 -0.599103 4 6 0 -1.888353 1.407864 0.408025 5 6 0 -1.226787 0.759101 1.564905 6 6 0 -1.226214 -0.762722 1.563691 7 1 0 -2.943691 -1.231491 -1.444736 8 1 0 -1.724723 -1.132374 2.502090 9 1 0 -1.891425 2.509404 0.426710 10 1 0 -1.725477 1.126877 2.503944 11 1 0 -1.889324 -2.511708 0.422584 12 1 0 -2.944759 1.231376 -1.442690 13 6 0 0.709370 -0.673182 -1.485695 14 1 0 0.205824 -1.377656 -2.148322 15 6 0 0.708832 0.676129 -1.484673 16 1 0 0.204728 1.381205 -2.146233 17 6 0 1.551375 -1.135960 -0.338245 18 6 0 1.550469 1.137838 -0.336523 19 8 0 1.867117 2.223027 0.114697 20 8 0 1.868885 -2.221579 0.111331 21 8 0 2.048746 0.000630 0.331964 22 1 0 -0.160857 1.125435 1.607482 23 1 0 -0.160013 -1.128318 1.605791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342644 0.000000 3 C 2.425685 1.448280 0.000000 4 C 2.818001 2.425685 1.342644 0.000000 5 C 2.546652 2.897363 2.488109 1.482205 0.000000 6 C 1.482205 2.488109 2.897363 2.546652 1.521824 7 H 2.138291 1.100068 2.185651 3.393030 3.996017 8 H 2.120928 3.212823 3.687021 3.296163 2.168856 9 H 3.919599 3.439489 2.134972 1.101703 2.191071 10 H 3.296233 3.687101 3.212872 2.120933 1.125053 11 H 1.101703 2.134972 3.439489 3.919599 3.527328 12 H 3.393030 2.185651 1.100068 2.138291 3.495726 13 C 3.295849 3.284927 3.570026 3.829503 3.886683 14 H 3.302247 3.145649 3.727058 4.321991 4.517318 15 C 3.829538 3.570037 3.284988 3.295923 3.612953 16 H 4.322049 3.727092 3.145769 3.302413 4.026014 17 C 3.528786 4.034522 4.423852 4.342774 3.864120 18 C 4.342873 4.423898 4.034572 3.528847 3.387038 19 O 5.232526 5.279065 4.629409 3.854100 3.717314 20 O 3.853978 4.629329 5.278983 5.232372 4.536576 21 O 4.181775 4.654676 4.654666 4.181727 3.581137 22 H 3.294475 3.681542 3.207776 2.121958 1.127927 23 H 2.121962 3.207824 3.681622 3.294544 2.168416 6 7 8 9 10 6 C 0.000000 7 H 3.495726 0.000000 8 H 1.125054 4.131965 0.000000 9 H 3.527328 4.313220 4.194942 0.000000 10 H 2.168853 4.757942 2.259253 2.500763 0.000000 11 H 2.191070 2.497505 2.500799 5.021114 4.195022 12 H 3.996016 2.462867 4.757845 2.497504 4.132007 13 C 3.612929 3.695706 4.694475 4.533243 5.008584 14 H 4.025906 3.230456 5.041181 5.112581 5.625495 15 C 3.886801 4.120866 5.008708 3.711553 4.694475 16 H 4.517472 4.151002 5.625635 3.505243 5.041281 17 C 3.386985 4.630233 4.335935 5.072150 4.892467 18 C 3.864313 5.199936 4.892696 3.782903 4.335919 19 O 4.536847 6.124491 5.464401 3.782328 4.451604 20 O 3.717156 5.153882 4.451529 6.051578 5.464082 21 O 3.581232 5.440515 4.498023 4.672031 4.497854 22 H 2.168419 4.755554 2.888546 2.510868 1.803242 23 H 1.127926 4.131007 1.803243 4.197742 2.888470 11 12 13 14 15 11 H 0.000000 12 H 4.313220 0.000000 13 C 3.711457 4.120904 0.000000 14 H 3.505036 4.151041 1.090374 0.000000 15 C 4.533249 3.695780 1.349312 2.216186 0.000000 16 H 5.112597 3.230586 2.216186 2.758862 1.090374 17 C 3.782849 5.199932 1.496588 2.268325 2.303875 18 C 5.072239 4.630274 2.303875 3.379112 1.496588 19 O 6.051723 5.153928 3.505661 4.565749 2.508485 20 O 3.782220 6.124463 2.508486 2.929848 3.505662 21 O 4.672092 5.440517 2.356233 3.383467 2.356233 22 H 4.197665 4.130966 3.682400 4.528354 3.243402 23 H 2.510829 4.755649 3.243495 3.780128 3.682647 16 17 18 19 20 16 H 0.000000 17 C 3.379112 0.000000 18 C 2.268325 2.273799 0.000000 19 O 2.929847 3.404063 1.217169 0.000000 20 O 4.565749 1.217169 3.404063 4.444608 0.000000 21 O 3.383467 1.410105 1.410105 2.240367 2.240367 22 H 3.780139 3.439695 2.589971 2.746961 4.190564 23 H 4.528623 2.590016 3.440029 4.190958 2.746827 21 22 23 21 O 0.000000 22 H 2.788276 0.000000 23 H 2.788508 2.253754 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): 1.1165949 0.7154475 0.5936224 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 453.3174096618 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= -0.000130 0.000000 0.000001 Rot= 1.000000 0.000000 0.000028 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) = -0.906052752350E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9981 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.40D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.89D-06 Max=2.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.68D-08 Max=7.75D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.55D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-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 -- -1.55867 -1.46087 -1.42931 -1.39044 -1.27540 Alpha occ. eigenvalues -- -1.17086 -1.16942 -0.98653 -0.88967 -0.84617 Alpha occ. eigenvalues -- -0.84258 -0.83664 -0.69072 -0.65835 -0.65003 Alpha occ. eigenvalues -- -0.64769 -0.61844 -0.60905 -0.57979 -0.56829 Alpha occ. eigenvalues -- -0.56424 -0.56203 -0.56201 -0.52441 -0.50030 Alpha occ. eigenvalues -- -0.47391 -0.46517 -0.44883 -0.44321 -0.44108 Alpha occ. eigenvalues -- -0.43992 -0.42974 -0.42390 -0.33287 Alpha virt. eigenvalues -- -0.05367 0.00382 0.03834 0.03972 0.04851 Alpha virt. eigenvalues -- 0.06800 0.06947 0.08609 0.12624 0.13069 Alpha virt. eigenvalues -- 0.13122 0.13211 0.13838 0.13973 0.14556 Alpha virt. eigenvalues -- 0.15111 0.15255 0.16406 0.16884 0.17248 Alpha virt. eigenvalues -- 0.17885 0.18017 0.18295 0.20216 0.20229 Alpha virt. eigenvalues -- 0.21107 0.21328 0.21383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153745 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152962 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152961 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153744 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138482 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138484 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 0.872339 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902804 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871431 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.902804 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871432 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872338 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 4.146303 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808836 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146305 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808836 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684631 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684632 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 6.232204 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.232205 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258639 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.906944 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.906940 Mulliken charges: 1 1 C -0.153745 2 C -0.152962 3 C -0.152961 4 C -0.153744 5 C -0.138482 6 C -0.138484 7 H 0.127661 8 H 0.097196 9 H 0.128569 10 H 0.097196 11 H 0.128568 12 H 0.127662 13 C -0.146303 14 H 0.191164 15 C -0.146305 16 H 0.191164 17 C 0.315369 18 C 0.315368 19 O -0.232204 20 O -0.232205 21 O -0.258639 22 H 0.093056 23 H 0.093060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025176 2 C -0.025300 3 C -0.025299 4 C -0.025176 5 C 0.051770 6 C 0.051772 13 C 0.044862 15 C 0.044859 17 C 0.315369 18 C 0.315368 19 O -0.232204 20 O -0.232205 21 O -0.258639 APT charges: 1 1 C -0.153745 2 C -0.152962 3 C -0.152961 4 C -0.153744 5 C -0.138482 6 C -0.138484 7 H 0.127661 8 H 0.097196 9 H 0.128569 10 H 0.097196 11 H 0.128568 12 H 0.127662 13 C -0.146303 14 H 0.191164 15 C -0.146305 16 H 0.191164 17 C 0.315369 18 C 0.315368 19 O -0.232204 20 O -0.232205 21 O -0.258639 22 H 0.093056 23 H 0.093060 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025176 2 C -0.025300 3 C -0.025299 4 C -0.025176 5 C 0.051770 6 C 0.051772 13 C 0.044862 15 C 0.044859 17 C 0.315369 18 C 0.315368 19 O -0.232204 20 O -0.232205 21 O -0.258639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6140 Y= 0.0012 Z= -3.0671 Tot= 4.0299 N-N= 4.533174096618D+02 E-N=-8.090099166921D+02 KE=-4.682499970371D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.265 -0.050 113.835 24.605 0.050 61.620 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 -0.000918794 -0.000000269 0.000496487 2 6 -0.000990685 0.000000914 0.000535975 3 6 -0.000990717 -0.000002561 0.000536000 4 6 -0.000918823 -0.000001265 0.000496520 5 6 -0.000641908 0.000000915 0.000331829 6 6 -0.000641969 -0.000001961 0.000331874 7 1 -0.000092770 0.000000350 0.000050985 8 1 -0.000030345 -0.000000246 0.000037125 9 1 -0.000084830 -0.000000730 0.000045916 10 1 -0.000030324 0.000000168 0.000037121 11 1 -0.000084824 0.000000587 0.000045910 12 1 -0.000092776 -0.000000506 0.000050990 13 6 0.001763768 -0.000010197 -0.001123776 14 1 0.000221294 0.000012175 -0.000123611 15 6 0.001763750 0.000013345 -0.001123747 16 1 0.000221298 -0.000011808 -0.000123626 17 6 0.000606082 0.000008363 -0.000317408 18 6 0.000606062 -0.000007361 -0.000317391 19 8 0.000273811 -0.000021927 -0.000041480 20 8 0.000273892 0.000022248 -0.000041535 21 8 -0.000099893 -0.000000179 0.000211595 22 1 -0.000055647 -0.000002161 0.000002111 23 1 -0.000055651 0.000002105 0.000002134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001763768 RMS 0.000479086 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 = 0.000000009 at pt 71 Maximum DWI gradient std dev = 0.005566111 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 9.02002 # 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 -1.895945 -1.410132 0.410398 2 6 0 -2.463237 -0.724683 -0.595059 3 6 0 -2.463852 0.723576 -0.593864 4 6 0 -1.897114 1.407846 0.412709 5 6 0 -1.232801 0.759094 1.567981 6 6 0 -1.232229 -0.762724 1.566768 7 1 0 -2.954639 -1.231461 -1.438764 8 1 0 -1.728161 -1.132449 2.506481 9 1 0 -1.900951 2.509363 0.431836 10 1 0 -1.728913 1.126943 2.508335 11 1 0 -1.898849 -2.511683 0.427709 12 1 0 -2.955708 1.231328 -1.436718 13 6 0 0.726275 -0.673141 -1.496691 14 1 0 0.229819 -1.377725 -2.164528 15 6 0 0.725738 0.676118 -1.495669 16 1 0 0.228722 1.381318 -2.162438 17 6 0 1.557237 -1.135937 -0.341166 18 6 0 1.556331 1.137824 -0.339444 19 8 0 1.869063 2.222995 0.114498 20 8 0 1.870832 -2.221545 0.111132 21 8 0 2.048094 0.000628 0.333827 22 1 0 -0.166674 1.125273 1.607492 23 1 0 -0.165831 -1.128162 1.605803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342611 0.000000 3 C 2.425648 1.448260 0.000000 4 C 2.817979 2.425649 1.342611 0.000000 5 C 2.546625 2.897294 2.488036 1.482176 0.000000 6 C 1.482176 2.488036 2.897294 2.546625 1.521819 7 H 2.138261 1.100063 2.185611 3.392971 3.995942 8 H 2.121043 3.213435 3.687575 3.296290 2.168894 9 H 3.919557 3.439438 2.134937 1.101690 2.191049 10 H 3.296360 3.687656 3.213484 2.121049 1.125036 11 H 1.101690 2.134937 3.439438 3.919558 3.527297 12 H 3.392970 2.185611 1.100063 2.138261 3.495659 13 C 3.325084 3.314904 3.597614 3.854671 3.909155 14 H 3.339187 3.184689 3.760095 4.350333 4.542783 15 C 3.854705 3.597624 3.314964 3.325159 3.637129 16 H 4.350390 3.760128 3.184809 3.339351 4.054533 17 C 3.544643 4.049420 4.437431 4.355652 3.875603 18 C 4.355750 4.437477 4.049470 3.544705 3.400142 19 O 5.240463 5.287826 4.639417 3.864905 3.725209 20 O 3.864784 4.639338 5.287744 5.240310 4.543033 21 O 4.189457 4.662726 4.662716 4.189409 3.586457 22 H 3.294191 3.680730 3.206923 2.121739 1.127951 23 H 2.121743 3.206971 3.680811 3.294260 2.168315 6 7 8 9 10 6 C 0.000000 7 H 3.495659 0.000000 8 H 1.125036 4.132676 0.000000 9 H 3.527296 4.313139 4.194855 0.000000 10 H 2.168891 4.758578 2.259393 2.500506 0.000000 11 H 2.191048 2.497475 2.500543 5.021048 4.194935 12 H 3.995942 2.462790 4.758480 2.497475 4.132719 13 C 3.637106 3.723468 4.718115 4.555202 5.030754 14 H 4.054427 3.269389 5.070717 5.137192 5.652048 15 C 3.909273 4.145754 5.030879 3.738390 4.718114 16 H 4.542936 4.181400 5.652188 3.540940 5.070815 17 C 3.400090 4.644445 4.347752 5.083779 4.902965 18 C 3.875796 5.212569 4.903195 3.798525 4.347734 19 O 4.543305 6.133025 5.469973 3.794169 4.458387 20 O 3.725053 5.164070 4.458316 6.058935 5.469654 21 O 3.586553 5.448620 4.501599 4.679563 4.501428 22 H 2.168318 4.754642 2.888552 2.511093 1.803361 23 H 1.127951 4.130074 1.803362 4.197670 2.888475 11 12 13 14 15 11 H 0.000000 12 H 4.313139 0.000000 13 C 3.738293 4.145793 0.000000 14 H 3.540732 4.181441 1.090373 0.000000 15 C 4.555207 3.723544 1.349259 2.216208 0.000000 16 H 5.137205 3.269521 2.216208 2.759043 1.090373 17 C 3.798470 5.212567 1.496635 2.268291 2.303869 18 C 5.083867 4.644486 2.303868 3.379135 1.496634 19 O 6.059079 5.164116 3.505638 4.565770 2.508517 20 O 3.794061 6.132998 2.508517 2.929775 3.505638 21 O 4.679624 5.448622 2.356261 3.383453 2.356261 22 H 4.197591 4.130033 3.696972 4.544264 3.260022 23 H 2.511054 4.754739 3.260118 3.799239 3.697222 16 17 18 19 20 16 H 0.000000 17 C 3.379135 0.000000 18 C 2.268291 2.273762 0.000000 19 O 2.929775 3.404011 1.217152 0.000000 20 O 4.565771 1.217152 3.404011 4.444541 0.000000 21 O 3.383453 1.410084 1.410085 2.240328 2.240328 22 H 3.799246 3.447058 2.599897 2.752862 4.194248 23 H 4.544535 2.599944 3.447393 4.194643 2.752730 21 22 23 21 O 0.000000 22 H 2.791459 0.000000 23 H 2.791693 2.253436 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): 1.1148165 0.7104804 0.5907082 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 452.8143771923 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= -0.000113 0.000000 -0.000008 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) = -0.909204064412E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9981 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.16D-05 Max=7.06D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.88D-06 Max=2.69D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.77D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.61D-08 Max=7.68D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.54D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.90D-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 -- -1.55868 -1.46096 -1.42897 -1.39056 -1.27561 Alpha occ. eigenvalues -- -1.17052 -1.16912 -0.98665 -0.88934 -0.84632 Alpha occ. eigenvalues -- -0.84227 -0.83679 -0.69080 -0.65821 -0.65014 Alpha occ. eigenvalues -- -0.64744 -0.61814 -0.60917 -0.57965 -0.56847 Alpha occ. eigenvalues -- -0.56436 -0.56205 -0.56173 -0.52413 -0.50001 Alpha occ. eigenvalues -- -0.47398 -0.46496 -0.44890 -0.44277 -0.44082 Alpha occ. eigenvalues -- -0.43997 -0.42946 -0.42436 -0.33257 Alpha virt. eigenvalues -- -0.05381 0.00416 0.03826 0.03960 0.04839 Alpha virt. eigenvalues -- 0.06801 0.06965 0.08596 0.12605 0.13097 Alpha virt. eigenvalues -- 0.13144 0.13203 0.13866 0.13957 0.14586 Alpha virt. eigenvalues -- 0.15139 0.15286 0.16434 0.16911 0.17275 Alpha virt. eigenvalues -- 0.17916 0.18007 0.18324 0.20248 0.20260 Alpha virt. eigenvalues -- 0.21098 0.21348 0.21386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153769 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152812 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152812 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153768 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138322 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138323 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 0.872437 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902965 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871582 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.902964 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871582 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872437 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 4.146280 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808859 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146282 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808859 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684672 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684673 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 6.232025 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.232026 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258563 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.906995 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.906991 Mulliken charges: 1 1 C -0.153769 2 C -0.152812 3 C -0.152812 4 C -0.153768 5 C -0.138322 6 C -0.138323 7 H 0.127563 8 H 0.097035 9 H 0.128418 10 H 0.097036 11 H 0.128418 12 H 0.127563 13 C -0.146280 14 H 0.191141 15 C -0.146282 16 H 0.191141 17 C 0.315328 18 C 0.315327 19 O -0.232025 20 O -0.232026 21 O -0.258563 22 H 0.093005 23 H 0.093009 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025351 2 C -0.025250 3 C -0.025248 4 C -0.025350 5 C 0.051719 6 C 0.051721 13 C 0.044861 15 C 0.044859 17 C 0.315328 18 C 0.315327 19 O -0.232025 20 O -0.232026 21 O -0.258563 APT charges: 1 1 C -0.153769 2 C -0.152812 3 C -0.152812 4 C -0.153768 5 C -0.138322 6 C -0.138323 7 H 0.127563 8 H 0.097035 9 H 0.128418 10 H 0.097036 11 H 0.128418 12 H 0.127563 13 C -0.146280 14 H 0.191141 15 C -0.146282 16 H 0.191141 17 C 0.315328 18 C 0.315327 19 O -0.232025 20 O -0.232026 21 O -0.258563 22 H 0.093005 23 H 0.093009 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025351 2 C -0.025250 3 C -0.025248 4 C -0.025350 5 C 0.051719 6 C 0.051721 13 C 0.044861 15 C 0.044859 17 C 0.315328 18 C 0.315327 19 O -0.232025 20 O -0.232026 21 O -0.258563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5679 Y= 0.0013 Z= -3.0980 Tot= 4.0239 N-N= 4.528143771923D+02 E-N=-8.080196627111D+02 KE=-4.681512095700D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.034 -0.050 113.822 24.586 0.050 61.768 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 -0.000858038 0.000000389 0.000460142 2 6 -0.000973935 0.000000454 0.000524660 3 6 -0.000973966 -0.000002072 0.000524685 4 6 -0.000858058 -0.000001816 0.000460172 5 6 -0.000578023 0.000001043 0.000293389 6 6 -0.000578088 -0.000001977 0.000293436 7 1 -0.000092983 0.000000383 0.000051313 8 1 -0.000025448 -0.000000045 0.000033578 9 1 -0.000077688 -0.000000562 0.000041795 10 1 -0.000025426 -0.000000023 0.000033573 11 1 -0.000077684 0.000000432 0.000041790 12 1 -0.000092990 -0.000000539 0.000051319 13 6 0.001700593 -0.000010534 -0.001065406 14 1 0.000214073 0.000012584 -0.000115799 15 6 0.001700566 0.000013542 -0.001065371 16 1 0.000214077 -0.000012234 -0.000115814 17 6 0.000569552 0.000008452 -0.000297405 18 6 0.000569525 -0.000007510 -0.000297385 19 8 0.000239719 -0.000022076 -0.000031911 20 8 0.000239787 0.000022354 -0.000031954 21 8 -0.000134663 -0.000000196 0.000212044 22 1 -0.000050448 -0.000001909 -0.000000436 23 1 -0.000050453 0.000001861 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001700593 RMS 0.000457006 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 = 0.000000007 at pt 73 Maximum DWI gradient std dev = 0.005987112 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 9.28534 # 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 -1.904526 -1.410128 0.414953 2 6 0 -2.473178 -0.724681 -0.589698 3 6 0 -2.473794 0.723557 -0.588502 4 6 0 -1.905696 1.407827 0.417264 5 6 0 -1.238469 0.759087 1.570828 6 6 0 -1.237897 -0.762726 1.569615 7 1 0 -2.966111 -1.231436 -1.432517 8 1 0 -1.731177 -1.132509 2.510685 9 1 0 -1.910116 2.509324 0.436736 10 1 0 -1.731927 1.126994 2.512538 11 1 0 -1.908013 -2.511659 0.432608 12 1 0 -2.967181 1.231284 -1.430470 13 6 0 0.743336 -0.673102 -1.507632 14 1 0 0.254073 -1.377787 -2.180650 15 6 0 0.742798 0.676110 -1.506609 16 1 0 0.252975 1.381424 -2.178560 17 6 0 1.563015 -1.135916 -0.344027 18 6 0 1.562109 1.137813 -0.342305 19 8 0 1.870849 2.222964 0.114363 20 8 0 1.872618 -2.221513 0.110996 21 8 0 2.047168 0.000627 0.335789 22 1 0 -0.172164 1.125131 1.607212 23 1 0 -0.171321 -1.128024 1.605526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342582 0.000000 3 C 2.425613 1.448239 0.000000 4 C 2.817955 2.425613 1.342582 0.000000 5 C 2.546600 2.897231 2.487970 1.482149 0.000000 6 C 1.482149 2.487970 2.897231 2.546599 1.521814 7 H 2.138233 1.100058 2.185574 3.392916 3.995874 8 H 2.121135 3.213917 3.688010 3.296387 2.168923 9 H 3.919516 3.439389 2.134902 1.101678 2.191028 10 H 3.296459 3.688092 3.213966 2.121140 1.125022 11 H 1.101678 2.134903 3.439389 3.919516 3.527266 12 H 3.392915 2.185574 1.100058 2.138233 3.495598 13 C 3.354209 3.345329 3.625656 3.879802 3.931365 14 H 3.376056 3.224217 3.793658 4.378745 4.568096 15 C 3.879834 3.625665 3.345390 3.354284 3.661000 16 H 4.378799 3.793689 3.224336 3.376220 4.082844 17 C 3.560208 4.064520 4.451205 4.368312 3.886646 18 C 4.368409 4.451250 4.064570 3.560270 3.412732 19 O 5.248159 5.296687 4.649534 3.875370 3.732571 20 O 3.875249 4.649454 5.296606 5.248006 4.549060 21 O 4.196711 4.670774 4.670765 4.196664 3.591099 22 H 3.293948 3.680066 3.206232 2.121562 1.127971 23 H 2.121567 3.206281 3.680148 3.294019 2.168224 6 7 8 9 10 6 C 0.000000 7 H 3.495598 0.000000 8 H 1.125023 4.133242 0.000000 9 H 3.527266 4.313063 4.194786 0.000000 10 H 2.168920 4.759082 2.259504 2.500308 0.000000 11 H 2.191028 2.497445 2.500345 5.020984 4.194867 12 H 3.995873 2.462721 4.758983 2.497445 4.133285 13 C 3.660979 3.751983 4.741428 4.577030 5.052627 14 H 4.082740 3.309186 5.100001 5.161788 5.678393 15 C 3.931483 4.171358 5.052752 3.764999 4.741425 16 H 4.568249 4.212616 5.678533 3.576436 5.100096 17 C 3.412683 4.659068 4.359024 5.095096 4.912980 18 C 3.886839 5.225579 4.913211 3.813698 4.359004 19 O 4.549331 6.141816 5.475048 3.805473 4.464570 20 O 3.732416 5.174552 4.464502 6.065970 5.474728 21 O 3.591196 5.456909 4.504449 4.686561 4.504276 22 H 2.168226 4.753893 2.888550 2.511271 1.803463 23 H 1.127970 4.129316 1.803464 4.197592 2.888472 11 12 13 14 15 11 H 0.000000 12 H 4.313063 0.000000 13 C 3.764901 4.171400 0.000000 14 H 3.576228 4.212659 1.090372 0.000000 15 C 4.577033 3.752061 1.349212 2.216230 0.000000 16 H 5.161798 3.309318 2.216230 2.759211 1.090372 17 C 3.813642 5.225578 1.496678 2.268262 2.303864 18 C 5.095182 4.659110 2.303864 3.379158 1.496678 19 O 6.066114 5.174599 3.505618 4.565792 2.508547 20 O 3.805364 6.141789 2.508548 2.929711 3.505618 21 O 4.686621 5.456912 2.356287 3.383442 2.356288 22 H 4.197512 4.129274 3.711339 4.560063 3.276379 23 H 2.511231 4.753991 3.276478 3.818177 3.711590 16 17 18 19 20 16 H 0.000000 17 C 3.379159 0.000000 18 C 2.268262 2.273730 0.000000 19 O 2.929710 3.403963 1.217136 0.000000 20 O 4.565793 1.217136 3.403963 4.444479 0.000000 21 O 3.383442 1.410065 1.410066 2.240291 2.240291 22 H 3.818180 3.454057 2.609306 2.758213 4.197597 23 H 4.560336 2.609357 3.454394 4.197994 2.758084 21 22 23 21 O 0.000000 22 H 2.794005 0.000000 23 H 2.794241 2.253155 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): 1.1131145 0.7056174 0.5878269 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 452.3224868858 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= -0.000097 0.000000 -0.000015 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) = -0.912210249185E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9981 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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=6.93D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.87D-06 Max=2.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.76D-07 Max=4.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.55D-08 Max=7.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.53D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.89D-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 -- -1.55870 -1.46105 -1.42864 -1.39067 -1.27582 Alpha occ. eigenvalues -- -1.17019 -1.16882 -0.98677 -0.88902 -0.84645 Alpha occ. eigenvalues -- -0.84197 -0.83693 -0.69088 -0.65809 -0.65024 Alpha occ. eigenvalues -- -0.64720 -0.61784 -0.60929 -0.57951 -0.56865 Alpha occ. eigenvalues -- -0.56448 -0.56209 -0.56144 -0.52385 -0.49972 Alpha occ. eigenvalues -- -0.47406 -0.46474 -0.44898 -0.44233 -0.44061 Alpha occ. eigenvalues -- -0.43997 -0.42919 -0.42478 -0.33227 Alpha virt. eigenvalues -- -0.05395 0.00448 0.03818 0.03948 0.04828 Alpha virt. eigenvalues -- 0.06796 0.06989 0.08584 0.12586 0.13125 Alpha virt. eigenvalues -- 0.13152 0.13208 0.13894 0.13941 0.14616 Alpha virt. eigenvalues -- 0.15166 0.15317 0.16461 0.16939 0.17303 Alpha virt. eigenvalues -- 0.17946 0.17997 0.18353 0.20279 0.20291 Alpha virt. eigenvalues -- 0.21089 0.21350 0.21407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153794 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152657 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152656 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153794 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138171 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138172 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 0.872529 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.903122 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871728 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.903122 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871729 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872529 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 4.146273 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808880 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146275 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808880 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684707 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684708 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 6.231856 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.231857 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258491 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.907037 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.907034 Mulliken charges: 1 1 C -0.153794 2 C -0.152657 3 C -0.152656 4 C -0.153794 5 C -0.138171 6 C -0.138172 7 H 0.127471 8 H 0.096878 9 H 0.128272 10 H 0.096878 11 H 0.128271 12 H 0.127471 13 C -0.146273 14 H 0.191120 15 C -0.146275 16 H 0.191120 17 C 0.315293 18 C 0.315292 19 O -0.231856 20 O -0.231857 21 O -0.258491 22 H 0.092963 23 H 0.092966 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025523 2 C -0.025186 3 C -0.025185 4 C -0.025522 5 C 0.051670 6 C 0.051672 13 C 0.044848 15 C 0.044845 17 C 0.315293 18 C 0.315292 19 O -0.231856 20 O -0.231857 21 O -0.258491 APT charges: 1 1 C -0.153794 2 C -0.152657 3 C -0.152656 4 C -0.153794 5 C -0.138171 6 C -0.138172 7 H 0.127471 8 H 0.096878 9 H 0.128272 10 H 0.096878 11 H 0.128271 12 H 0.127471 13 C -0.146273 14 H 0.191120 15 C -0.146275 16 H 0.191120 17 C 0.315293 18 C 0.315292 19 O -0.231856 20 O -0.231857 21 O -0.258491 22 H 0.092963 23 H 0.092966 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025523 2 C -0.025186 3 C -0.025185 4 C -0.025522 5 C 0.051670 6 C 0.051672 13 C 0.044848 15 C 0.044845 17 C 0.315293 18 C 0.315292 19 O -0.231856 20 O -0.231857 21 O -0.258491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5215 Y= 0.0013 Z= -3.1288 Tot= 4.0184 N-N= 4.523224868858D+02 E-N=-8.070514485278D+02 KE=-4.680546326690D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.818 -0.050 113.810 24.567 0.049 61.907 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 -0.000802148 0.000001038 0.000427022 2 6 -0.000952335 -0.000000073 0.000511658 3 6 -0.000952357 -0.000001506 0.000511681 4 6 -0.000802162 -0.000002369 0.000427048 5 6 -0.000519191 0.000001203 0.000258234 6 6 -0.000519257 -0.000002035 0.000258280 7 1 -0.000092415 0.000000432 0.000051324 8 1 -0.000020792 0.000000125 0.000030319 9 1 -0.000071425 -0.000000459 0.000038204 10 1 -0.000020769 -0.000000184 0.000030313 11 1 -0.000071421 0.000000340 0.000038199 12 1 -0.000092419 -0.000000588 0.000051328 13 6 0.001637301 -0.000010787 -0.001007977 14 1 0.000206681 0.000012905 -0.000108140 15 6 0.001637266 0.000013656 -0.001007936 16 1 0.000206684 -0.000012572 -0.000108156 17 6 0.000534752 0.000008492 -0.000278774 18 6 0.000534726 -0.000007609 -0.000278760 19 8 0.000207556 -0.000022333 -0.000023607 20 8 0.000207616 0.000022572 -0.000023645 21 8 -0.000164487 -0.000000206 0.000209180 22 1 -0.000045701 -0.000001720 -0.000002909 23 1 -0.000045705 0.000001679 -0.000002886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637301 RMS 0.000435615 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 = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.006422326 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 9.55066 # 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 -1.912945 -1.410122 0.419393 2 6 0 -2.483356 -0.724680 -0.584227 3 6 0 -2.483972 0.723538 -0.583031 4 6 0 -1.914115 1.407807 0.421704 5 6 0 -1.243802 0.759080 1.573452 6 6 0 -1.243232 -0.762728 1.572239 7 1 0 -2.978050 -1.231415 -1.426018 8 1 0 -1.733763 -1.132555 2.514715 9 1 0 -1.918971 2.509286 0.441443 10 1 0 -1.734510 1.127034 2.516568 11 1 0 -1.916868 -2.511635 0.437315 12 1 0 -2.979121 1.231243 -1.423971 13 6 0 0.760542 -0.673066 -1.518508 14 1 0 0.278561 -1.377841 -2.196666 15 6 0 0.760004 0.676104 -1.517485 16 1 0 0.277462 1.381522 -2.194575 17 6 0 1.568709 -1.135897 -0.346833 18 6 0 1.567803 1.137802 -0.345110 19 8 0 1.872471 2.222936 0.114288 20 8 0 1.874241 -2.221483 0.110920 21 8 0 2.045982 0.000625 0.337831 22 1 0 -0.177335 1.125003 1.606626 23 1 0 -0.176494 -1.127901 1.604943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342554 0.000000 3 C 2.425579 1.448219 0.000000 4 C 2.817931 2.425579 1.342554 0.000000 5 C 2.546574 2.897173 2.487911 1.482123 0.000000 6 C 1.482123 2.487911 2.897173 2.546574 1.521809 7 H 2.138207 1.100053 2.185540 3.392865 3.995811 8 H 2.121208 3.214295 3.688350 3.296462 2.168945 9 H 3.919475 3.439340 2.134869 1.101666 2.191009 10 H 3.296535 3.688433 3.214345 2.121213 1.125012 11 H 1.101666 2.134869 3.439340 3.919475 3.527238 12 H 3.392864 2.185540 1.100053 2.138207 3.495541 13 C 3.383230 3.376155 3.654106 3.904901 3.953309 14 H 3.412845 3.264165 3.827689 4.407214 4.593236 15 C 3.904932 3.654114 3.376216 3.383306 3.684564 16 H 4.407266 3.827719 3.264282 3.413008 4.110926 17 C 3.575503 4.079790 4.465144 4.380770 3.897262 18 C 4.380867 4.465188 4.079841 3.575564 3.424826 19 O 5.255624 5.305619 4.659726 3.885509 3.739411 20 O 3.885388 4.659646 5.305538 5.255471 4.554662 21 O 4.203566 4.678799 4.678790 4.203519 3.595093 22 H 3.293741 3.679524 3.205674 2.121420 1.127986 23 H 2.121424 3.205724 3.679608 3.293812 2.168141 6 7 8 9 10 6 C 0.000000 7 H 3.495542 0.000000 8 H 1.125013 4.133691 0.000000 9 H 3.527237 4.312992 4.194731 0.000000 10 H 2.168942 4.759481 2.259590 2.500158 0.000000 11 H 2.191008 2.497415 2.500196 5.020923 4.194814 12 H 3.995811 2.462659 4.759380 2.497414 4.133735 13 C 3.684544 3.781188 4.764407 4.598756 5.074197 14 H 4.110823 3.349755 5.129008 5.186379 5.704510 15 C 3.953427 4.197624 5.074323 3.791419 4.764401 16 H 4.593388 4.244583 5.704650 3.611753 5.129100 17 C 3.424778 4.674054 4.369758 5.106138 4.922517 18 C 3.897455 5.238925 4.922749 3.828476 4.369735 19 O 4.554933 6.150825 5.479626 3.816289 4.470152 20 O 3.739258 5.185281 4.470087 6.072716 5.479305 21 O 3.595191 5.465344 4.506595 4.693077 4.506419 22 H 2.168144 4.753277 2.888540 2.511411 1.803549 23 H 1.127985 4.128700 1.803550 4.197510 2.888461 11 12 13 14 15 11 H 0.000000 12 H 4.312992 0.000000 13 C 3.791320 4.197667 0.000000 14 H 3.611545 4.244628 1.090373 0.000000 15 C 4.598757 3.781267 1.349171 2.216251 0.000000 16 H 5.186387 3.349888 2.216251 2.759365 1.090373 17 C 3.828419 5.238925 1.496719 2.268238 2.303861 18 C 5.106223 4.674097 2.303861 3.379182 1.496719 19 O 6.072858 5.185329 3.505600 4.565814 2.508576 20 O 3.816180 6.150798 2.508576 2.929655 3.505601 21 O 4.693137 5.465348 2.356312 3.383433 2.356312 22 H 4.197429 4.128657 3.725470 4.575708 3.292444 23 H 2.511370 4.753377 3.292545 3.836897 3.725724 16 17 18 19 20 16 H 0.000000 17 C 3.379182 0.000000 18 C 2.268237 2.273700 0.000000 19 O 2.929655 3.403919 1.217121 0.000000 20 O 4.565814 1.217121 3.403919 4.444421 0.000000 21 O 3.383434 1.410048 1.410048 2.240256 2.240256 22 H 3.836897 3.460685 2.618195 2.763012 4.200603 23 H 4.575983 2.618248 3.461024 4.201002 2.762885 21 22 23 21 O 0.000000 22 H 2.795927 0.000000 23 H 2.796166 2.252905 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): 1.1114876 0.7008571 0.5849791 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 451.8417263927 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 -0.000022 Rot= 1.000000 0.000000 0.000020 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) = -0.915075052735E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.55D-04 Max=4.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.04D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.17D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.65D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.74D-07 Max=4.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.48D-08 Max=7.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.53D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=1.88D-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 -- -1.55872 -1.46114 -1.42833 -1.39078 -1.27601 Alpha occ. eigenvalues -- -1.16987 -1.16853 -0.98689 -0.88871 -0.84658 Alpha occ. eigenvalues -- -0.84168 -0.83706 -0.69096 -0.65799 -0.65034 Alpha occ. eigenvalues -- -0.64695 -0.61755 -0.60940 -0.57935 -0.56883 Alpha occ. eigenvalues -- -0.56460 -0.56213 -0.56115 -0.52357 -0.49943 Alpha occ. eigenvalues -- -0.47413 -0.46451 -0.44906 -0.44192 -0.44050 Alpha occ. eigenvalues -- -0.43988 -0.42892 -0.42517 -0.33197 Alpha virt. eigenvalues -- -0.05409 0.00480 0.03811 0.03937 0.04817 Alpha virt. eigenvalues -- 0.06788 0.07016 0.08572 0.12568 0.13146 Alpha virt. eigenvalues -- 0.13153 0.13228 0.13921 0.13925 0.14646 Alpha virt. eigenvalues -- 0.15193 0.15347 0.16488 0.16966 0.17330 Alpha virt. eigenvalues -- 0.17975 0.17988 0.18382 0.20310 0.20322 Alpha virt. eigenvalues -- 0.21081 0.21345 0.21435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153820 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152497 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152497 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153820 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138028 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138030 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 0.872615 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.903275 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871871 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.903275 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871871 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872615 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 4.146280 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808897 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146283 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808897 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684737 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684737 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 6.231695 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.231696 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258424 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.907072 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.907068 Mulliken charges: 1 1 C -0.153820 2 C -0.152497 3 C -0.152497 4 C -0.153820 5 C -0.138028 6 C -0.138030 7 H 0.127385 8 H 0.096725 9 H 0.128129 10 H 0.096725 11 H 0.128129 12 H 0.127385 13 C -0.146280 14 H 0.191103 15 C -0.146283 16 H 0.191103 17 C 0.315263 18 C 0.315263 19 O -0.231695 20 O -0.231696 21 O -0.258424 22 H 0.092928 23 H 0.092932 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025691 2 C -0.025112 3 C -0.025111 4 C -0.025691 5 C 0.051625 6 C 0.051626 13 C 0.044823 15 C 0.044821 17 C 0.315263 18 C 0.315263 19 O -0.231695 20 O -0.231696 21 O -0.258424 APT charges: 1 1 C -0.153820 2 C -0.152497 3 C -0.152497 4 C -0.153820 5 C -0.138028 6 C -0.138030 7 H 0.127385 8 H 0.096725 9 H 0.128129 10 H 0.096725 11 H 0.128129 12 H 0.127385 13 C -0.146280 14 H 0.191103 15 C -0.146283 16 H 0.191103 17 C 0.315263 18 C 0.315263 19 O -0.231695 20 O -0.231696 21 O -0.258424 22 H 0.092928 23 H 0.092932 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025691 2 C -0.025112 3 C -0.025111 4 C -0.025691 5 C 0.051625 6 C 0.051626 13 C 0.044823 15 C 0.044821 17 C 0.315263 18 C 0.315263 19 O -0.231695 20 O -0.231696 21 O -0.258424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4747 Y= 0.0014 Z= -3.1594 Tot= 4.0133 N-N= 4.518417263927D+02 E-N=-8.061052414027D+02 KE=-4.679602625753D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.617 -0.050 113.799 24.546 0.049 62.039 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 -0.000750201 0.000001679 0.000396575 2 6 -0.000926481 -0.000000633 0.000497137 3 6 -0.000926501 -0.000000904 0.000497162 4 6 -0.000750205 -0.000002918 0.000396597 5 6 -0.000465036 0.000001387 0.000226081 6 6 -0.000465105 -0.000002124 0.000226130 7 1 -0.000091155 0.000000496 0.000051038 8 1 -0.000016424 0.000000272 0.000027297 9 1 -0.000065854 -0.000000401 0.000035033 10 1 -0.000016401 -0.000000323 0.000027291 11 1 -0.000065851 0.000000292 0.000035028 12 1 -0.000091160 -0.000000651 0.000051043 13 6 0.001573470 -0.000010966 -0.000951245 14 1 0.000199124 0.000013150 -0.000100625 15 6 0.001573435 0.000013696 -0.000951204 16 1 0.000199127 -0.000012834 -0.000100642 17 6 0.000501425 0.000008480 -0.000261278 18 6 0.000501399 -0.000007653 -0.000261260 19 8 0.000177362 -0.000022672 -0.000016552 20 8 0.000177416 0.000022875 -0.000016580 21 8 -0.000189623 -0.000000212 0.000203433 22 1 -0.000041378 -0.000001580 -0.000005240 23 1 -0.000041382 0.000001546 -0.000005219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001573470 RMS 0.000414716 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 = 0.000000006 at pt 23 Maximum DWI gradient std dev = 0.006877777 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 9.81598 # 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 -1.921218 -1.410116 0.423730 2 6 0 -2.493740 -0.724678 -0.578656 3 6 0 -2.494356 0.723520 -0.577460 4 6 0 -1.922388 1.407788 0.426041 5 6 0 -1.248813 0.759073 1.575861 6 6 0 -1.248243 -0.762730 1.574649 7 1 0 -2.990407 -1.231398 -1.419289 8 1 0 -1.735915 -1.132592 2.518583 9 1 0 -1.927561 2.509250 0.445984 10 1 0 -1.736659 1.127063 2.520436 11 1 0 -1.925458 -2.511614 0.441855 12 1 0 -2.991478 1.231205 -1.417241 13 6 0 0.777885 -0.673032 -1.529308 14 1 0 0.303264 -1.377889 -2.212556 15 6 0 0.777347 0.676101 -1.528285 16 1 0 0.302164 1.381614 -2.210465 17 6 0 1.574321 -1.135879 -0.349586 18 6 0 1.573415 1.137794 -0.347863 19 8 0 1.873928 2.222910 0.114268 20 8 0 1.875698 -2.221455 0.110901 21 8 0 2.044548 0.000623 0.339936 22 1 0 -0.182198 1.124889 1.605723 23 1 0 -0.181357 -1.127790 1.604042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342529 0.000000 3 C 2.425546 1.448199 0.000000 4 C 2.817905 2.425546 1.342529 0.000000 5 C 2.546550 2.897121 2.487857 1.482099 0.000000 6 C 1.482099 2.487857 2.897121 2.546550 1.521804 7 H 2.138182 1.100048 2.185508 3.392817 3.995754 8 H 2.121266 3.214590 3.688614 3.296519 2.168961 9 H 3.919434 3.439293 2.134836 1.101655 2.190990 10 H 3.296592 3.688698 3.214641 2.121272 1.125004 11 H 1.101655 2.134837 3.439293 3.919434 3.527210 12 H 3.392817 2.185508 1.100048 2.138182 3.495489 13 C 3.412156 3.407337 3.682925 3.929972 3.974985 14 H 3.449545 3.304474 3.862141 4.435732 4.618187 15 C 3.930002 3.682932 3.407398 3.412232 3.707820 16 H 4.435782 3.862169 3.304591 3.449707 4.138762 17 C 3.590546 4.095203 4.479222 4.393042 3.907464 18 C 4.393137 4.479265 4.095253 3.590607 3.436439 19 O 5.262868 5.314597 4.669964 3.895336 3.745741 20 O 3.895215 4.669885 5.314517 5.262715 4.559849 21 O 4.210048 4.686783 4.686773 4.210000 3.598469 22 H 3.293562 3.679082 3.205224 2.121307 1.127998 23 H 2.121311 3.205275 3.679166 3.293635 2.168066 6 7 8 9 10 6 C 0.000000 7 H 3.495490 0.000000 8 H 1.125005 4.134048 0.000000 9 H 3.527209 4.312926 4.194688 0.000000 10 H 2.168959 4.759796 2.259657 2.500047 0.000000 11 H 2.190990 2.497384 2.500085 5.020866 4.194772 12 H 3.995753 2.462604 4.759694 2.497384 4.134092 13 C 3.707801 3.811024 4.787047 4.620405 5.095460 14 H 4.138661 3.391018 5.157723 5.210975 5.730383 15 C 3.975103 4.224501 5.095587 3.817683 4.787039 16 H 4.618339 4.277244 5.730523 3.646911 5.157812 17 C 3.436392 4.689364 4.379963 5.116940 4.931585 18 C 3.907658 5.252570 4.931818 3.842905 4.379937 19 O 4.560121 6.160016 5.483712 3.826662 4.475138 20 O 3.745590 5.196217 4.475077 6.079196 5.483390 21 O 3.598568 5.473894 4.508057 4.699160 4.507879 22 H 2.168069 4.752770 2.888524 2.511522 1.803623 23 H 1.127998 4.128199 1.803624 4.197426 2.888444 11 12 13 14 15 11 H 0.000000 12 H 4.312926 0.000000 13 C 3.817582 4.224545 0.000000 14 H 3.646702 4.277292 1.090374 0.000000 15 C 4.620404 3.811104 1.349133 2.216271 0.000000 16 H 5.210981 3.391152 2.216271 2.759504 1.090374 17 C 3.842848 5.252571 1.496757 2.268218 2.303860 18 C 5.117024 4.689407 2.303860 3.379204 1.496757 19 O 6.079339 5.196266 3.505586 4.565835 2.508603 20 O 3.826553 6.159990 2.508603 2.929608 3.505586 21 O 4.699219 5.473898 2.356335 3.383427 2.356336 22 H 4.197344 4.128156 3.739345 4.591168 3.308193 23 H 2.511481 4.752872 3.308298 3.855364 3.739600 16 17 18 19 20 16 H 0.000000 17 C 3.379205 0.000000 18 C 2.268218 2.273674 0.000000 19 O 2.929608 3.403879 1.217107 0.000000 20 O 4.565835 1.217108 3.403879 4.444366 0.000000 21 O 3.383427 1.410032 1.410032 2.240222 2.240222 22 H 3.855360 3.466939 2.626564 2.767262 4.203266 23 H 4.591445 2.626621 3.467280 4.203666 2.767138 21 22 23 21 O 0.000000 22 H 2.797246 0.000000 23 H 2.797487 2.252680 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): 1.1099350 0.6961979 0.5821650 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 451.3720235989 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= -0.000064 0.000000 -0.000028 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) = -0.917801165514E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.15D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.86D-06 Max=2.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.73D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.42D-08 Max=7.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.52D-08 Max=1.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=1.88D-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 -- -1.55875 -1.46122 -1.42802 -1.39088 -1.27620 Alpha occ. eigenvalues -- -1.16956 -1.16824 -0.98700 -0.88840 -0.84671 Alpha occ. eigenvalues -- -0.84138 -0.83720 -0.69105 -0.65789 -0.65044 Alpha occ. eigenvalues -- -0.64670 -0.61726 -0.60951 -0.57919 -0.56899 Alpha occ. eigenvalues -- -0.56472 -0.56217 -0.56086 -0.52329 -0.49914 Alpha occ. eigenvalues -- -0.47420 -0.46429 -0.44914 -0.44152 -0.44049 Alpha occ. eigenvalues -- -0.43968 -0.42865 -0.42552 -0.33168 Alpha virt. eigenvalues -- -0.05422 0.00512 0.03804 0.03925 0.04806 Alpha virt. eigenvalues -- 0.06778 0.07044 0.08560 0.12550 0.13134 Alpha virt. eigenvalues -- 0.13180 0.13254 0.13910 0.13949 0.14675 Alpha virt. eigenvalues -- 0.15220 0.15377 0.16515 0.16993 0.17356 Alpha virt. eigenvalues -- 0.17979 0.18005 0.18410 0.20340 0.20352 Alpha virt. eigenvalues -- 0.21073 0.21338 0.21464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153846 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152335 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152334 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153846 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137894 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137895 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 0.872695 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.903425 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872010 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.903425 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872010 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872695 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 4.146301 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808911 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146303 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808911 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684761 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684762 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 6.231541 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.231543 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258361 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.907100 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.907096 Mulliken charges: 1 1 C -0.153846 2 C -0.152335 3 C -0.152334 4 C -0.153846 5 C -0.137894 6 C -0.137895 7 H 0.127305 8 H 0.096575 9 H 0.127990 10 H 0.096575 11 H 0.127990 12 H 0.127305 13 C -0.146301 14 H 0.191089 15 C -0.146303 16 H 0.191089 17 C 0.315239 18 C 0.315238 19 O -0.231541 20 O -0.231543 21 O -0.258361 22 H 0.092900 23 H 0.092904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025856 2 C -0.025031 3 C -0.025029 4 C -0.025856 5 C 0.051582 6 C 0.051584 13 C 0.044788 15 C 0.044786 17 C 0.315239 18 C 0.315238 19 O -0.231541 20 O -0.231543 21 O -0.258361 APT charges: 1 1 C -0.153846 2 C -0.152335 3 C -0.152334 4 C -0.153846 5 C -0.137894 6 C -0.137895 7 H 0.127305 8 H 0.096575 9 H 0.127990 10 H 0.096575 11 H 0.127990 12 H 0.127305 13 C -0.146301 14 H 0.191089 15 C -0.146303 16 H 0.191089 17 C 0.315239 18 C 0.315238 19 O -0.231541 20 O -0.231543 21 O -0.258361 22 H 0.092900 23 H 0.092904 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025856 2 C -0.025031 3 C -0.025029 4 C -0.025856 5 C 0.051582 6 C 0.051584 13 C 0.044788 15 C 0.044786 17 C 0.315239 18 C 0.315238 19 O -0.231541 20 O -0.231543 21 O -0.258361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4276 Y= 0.0014 Z= -3.1899 Tot= 4.0086 N-N= 4.513720235989D+02 E-N=-8.051808921643D+02 KE=-4.678680839067D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.429 -0.050 113.790 24.523 0.049 62.165 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 -0.000701451 0.000002313 0.000368333 2 6 -0.000897017 -0.000001210 0.000481302 3 6 -0.000897036 -0.000000276 0.000481328 4 6 -0.000701447 -0.000003469 0.000368349 5 6 -0.000415201 0.000001597 0.000196675 6 6 -0.000415272 -0.000002249 0.000196723 7 1 -0.000089301 0.000000570 0.000050494 8 1 -0.000012368 0.000000402 0.000024474 9 1 -0.000060841 -0.000000373 0.000032203 10 1 -0.000012346 -0.000000446 0.000024467 11 1 -0.000060839 0.000000272 0.000032198 12 1 -0.000089306 -0.000000722 0.000050499 13 6 0.001508911 -0.000011093 -0.000895128 14 1 0.000191425 0.000013335 -0.000093248 15 6 0.001508875 0.000013684 -0.000895088 16 1 0.000191428 -0.000013037 -0.000093265 17 6 0.000469375 0.000008423 -0.000244734 18 6 0.000469347 -0.000007647 -0.000244718 19 8 0.000149146 -0.000023074 -0.000010670 20 8 0.000149196 0.000023242 -0.000010693 21 8 -0.000210373 -0.000000215 0.000195257 22 1 -0.000037450 -0.000001483 -0.000007388 23 1 -0.000037454 0.000001455 -0.000007368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508911 RMS 0.000394183 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 = 0.000000006 at pt 11 Maximum DWI gradient std dev = 0.007364382 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26532 NET REACTION COORDINATE UP TO THIS POINT = 10.08131 # 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 -1.929356 -1.410110 0.427973 2 6 0 -2.504305 -0.724677 -0.572996 3 6 0 -2.504921 0.723501 -0.571800 4 6 0 -1.930526 1.407768 0.430285 5 6 0 -1.253512 0.759067 1.578061 6 6 0 -1.252943 -0.762731 1.576850 7 1 0 -3.003140 -1.231384 -1.412345 8 1 0 -1.737634 -1.132621 2.522301 9 1 0 -1.935921 2.509215 0.450382 10 1 0 -1.738375 1.127086 2.524153 11 1 0 -1.933818 -2.511593 0.446253 12 1 0 -3.004212 1.231170 -1.410297 13 6 0 0.795358 -0.673000 -1.540026 14 1 0 0.328167 -1.377929 -2.228305 15 6 0 0.794820 0.676100 -1.539002 16 1 0 0.327066 1.381698 -2.226213 17 6 0 1.579852 -1.135863 -0.352291 18 6 0 1.578945 1.137787 -0.350567 19 8 0 1.875218 2.222885 0.114301 20 8 0 1.876989 -2.221429 0.110932 21 8 0 2.042876 0.000621 0.342088 22 1 0 -0.186762 1.124784 1.604495 23 1 0 -0.185922 -1.127688 1.602817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342506 0.000000 3 C 2.425514 1.448179 0.000000 4 C 2.817879 2.425514 1.342506 0.000000 5 C 2.546527 2.897073 2.487809 1.482077 0.000000 6 C 1.482077 2.487809 2.897073 2.546526 1.521798 7 H 2.138160 1.100043 2.185479 3.392773 3.995701 8 H 2.121312 3.214820 3.688818 3.296561 2.168974 9 H 3.919395 3.439248 2.134805 1.101644 2.190973 10 H 3.296636 3.688904 3.214871 2.121318 1.124998 11 H 1.101644 2.134805 3.439248 3.919395 3.527184 12 H 3.392773 2.185478 1.100043 2.138160 3.495442 13 C 3.440991 3.438836 3.712078 3.955018 3.996392 14 H 3.486153 3.345098 3.896974 4.464292 4.642939 15 C 3.955047 3.712084 3.438898 3.441067 3.730768 16 H 4.464341 3.897000 3.345214 3.486314 4.166341 17 C 3.605352 4.110733 4.493417 4.405138 3.917266 18 C 4.405233 4.493460 4.110783 3.605414 3.447586 19 O 5.269898 5.323601 4.680225 3.904863 3.751574 20 O 3.904743 4.680146 5.323521 5.269747 4.564632 21 O 4.216178 4.694709 4.694699 4.216131 3.601255 22 H 3.293407 3.678720 3.204863 2.121217 1.128009 23 H 2.121222 3.204915 3.678807 3.293481 2.167996 6 7 8 9 10 6 C 0.000000 7 H 3.495442 0.000000 8 H 1.124999 4.134332 0.000000 9 H 3.527183 4.312864 4.194656 0.000000 10 H 2.168971 4.760045 2.259708 2.499967 0.000000 11 H 2.190972 2.497353 2.500006 5.020811 4.194741 12 H 3.995701 2.462555 4.759942 2.497353 4.134377 13 C 3.730751 3.841443 4.809345 4.641994 5.116412 14 H 4.166243 3.432910 5.186132 5.235585 5.756002 15 C 3.996511 4.251945 5.116540 3.843814 4.809335 16 H 4.643091 4.310551 5.756142 3.681925 5.186218 17 C 3.447541 4.704961 4.389648 5.127528 4.940193 18 C 3.917460 5.266484 4.940427 3.857023 4.389618 19 O 4.564904 6.169360 5.487312 3.836629 4.479534 20 O 3.751425 5.207324 4.479476 6.085434 5.486989 21 O 3.601355 5.482531 4.508860 4.704849 4.508680 22 H 2.167999 4.752351 2.888503 2.511610 1.803686 23 H 1.128008 4.127793 1.803687 4.197341 2.888421 11 12 13 14 15 11 H 0.000000 12 H 4.312863 0.000000 13 C 3.843713 4.251991 0.000000 14 H 3.681716 4.310601 1.090377 0.000000 15 C 4.641992 3.841524 1.349101 2.216289 0.000000 16 H 5.235589 3.433044 2.216289 2.759628 1.090377 17 C 3.856965 5.266485 1.496792 2.268202 2.303860 18 C 5.127611 4.705005 2.303860 3.379226 1.496792 19 O 6.085576 5.207373 3.505574 4.565855 2.508629 20 O 3.836520 6.169335 2.508629 2.929569 3.505574 21 O 4.704908 5.482535 2.356357 3.383423 2.356357 22 H 4.197258 4.127749 3.752945 4.606418 3.323612 23 H 2.511568 4.752454 3.323720 3.873552 3.753204 16 17 18 19 20 16 H 0.000000 17 C 3.379227 0.000000 18 C 2.268202 2.273651 0.000000 19 O 2.929569 3.403842 1.217094 0.000000 20 O 4.565855 1.217094 3.403842 4.444316 0.000000 21 O 3.383423 1.410017 1.410018 2.240191 2.240191 22 H 3.873545 3.472818 2.634418 2.770968 4.205584 23 H 4.606696 2.634478 3.473161 4.205987 2.770847 21 22 23 21 O 0.000000 22 H 2.797981 0.000000 23 H 2.798224 2.252474 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): 1.1084559 0.6916377 0.5793848 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 450.9132782788 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= -0.000049 0.000000 -0.000034 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) = -0.920390692991E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.33D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.85D-06 Max=2.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.36D-08 Max=7.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.51D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.96D-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 -- -1.55879 -1.46131 -1.42772 -1.39099 -1.27637 Alpha occ. eigenvalues -- -1.16925 -1.16795 -0.98711 -0.88809 -0.84683 Alpha occ. eigenvalues -- -0.84110 -0.83732 -0.69113 -0.65781 -0.65054 Alpha occ. eigenvalues -- -0.64646 -0.61698 -0.60962 -0.57902 -0.56915 Alpha occ. eigenvalues -- -0.56483 -0.56221 -0.56058 -0.52302 -0.49886 Alpha occ. eigenvalues -- -0.47427 -0.46406 -0.44922 -0.44114 -0.44053 Alpha occ. eigenvalues -- -0.43944 -0.42840 -0.42583 -0.33139 Alpha virt. eigenvalues -- -0.05435 0.00543 0.03796 0.03914 0.04795 Alpha virt. eigenvalues -- 0.06768 0.07074 0.08549 0.12533 0.13121 Alpha virt. eigenvalues -- 0.13207 0.13280 0.13895 0.13976 0.14704 Alpha virt. eigenvalues -- 0.15246 0.15407 0.16542 0.17021 0.17383 Alpha virt. eigenvalues -- 0.17969 0.18033 0.18438 0.20370 0.20381 Alpha virt. eigenvalues -- 0.21064 0.21331 0.21494 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153871 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152172 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153871 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137766 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137768 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 0.872770 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.903571 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872145 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.903571 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872145 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872770 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 4.146332 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808923 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146334 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808923 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684781 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684782 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 6.231395 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.231396 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258302 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.907122 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.907118 Mulliken charges: 1 1 C -0.153871 2 C -0.152172 3 C -0.152171 4 C -0.153871 5 C -0.137766 6 C -0.137768 7 H 0.127230 8 H 0.096429 9 H 0.127855 10 H 0.096429 11 H 0.127855 12 H 0.127230 13 C -0.146332 14 H 0.191077 15 C -0.146334 16 H 0.191077 17 C 0.315219 18 C 0.315218 19 O -0.231395 20 O -0.231396 21 O -0.258302 22 H 0.092878 23 H 0.092882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026016 2 C -0.024942 3 C -0.024941 4 C -0.026016 5 C 0.051541 6 C 0.051543 13 C 0.044745 15 C 0.044743 17 C 0.315219 18 C 0.315218 19 O -0.231395 20 O -0.231396 21 O -0.258302 APT charges: 1 1 C -0.153871 2 C -0.152172 3 C -0.152171 4 C -0.153871 5 C -0.137766 6 C -0.137768 7 H 0.127230 8 H 0.096429 9 H 0.127855 10 H 0.096429 11 H 0.127855 12 H 0.127230 13 C -0.146332 14 H 0.191077 15 C -0.146334 16 H 0.191077 17 C 0.315219 18 C 0.315218 19 O -0.231395 20 O -0.231396 21 O -0.258302 22 H 0.092878 23 H 0.092882 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026016 2 C -0.024942 3 C -0.024941 4 C -0.026016 5 C 0.051541 6 C 0.051543 13 C 0.044745 15 C 0.044743 17 C 0.315219 18 C 0.315218 19 O -0.231395 20 O -0.231396 21 O -0.258302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3802 Y= 0.0015 Z= -3.2201 Tot= 4.0043 N-N= 4.509132782788D+02 E-N=-8.042781978096D+02 KE=-4.677780761185D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.254 -0.050 113.782 24.499 0.049 62.283 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 -0.000655377 0.000002935 0.000341964 2 6 -0.000864569 -0.000001772 0.000464367 3 6 -0.000864585 0.000000338 0.000464392 4 6 -0.000655369 -0.000004011 0.000341979 5 6 -0.000369339 0.000001822 0.000169770 6 6 -0.000369410 -0.000002394 0.000169818 7 1 -0.000086951 0.000000654 0.000049725 8 1 -0.000008639 0.000000520 0.000021814 9 1 -0.000056271 -0.000000367 0.000029643 10 1 -0.000008617 -0.000000556 0.000021807 11 1 -0.000056269 0.000000273 0.000029638 12 1 -0.000086953 -0.000000803 0.000049730 13 6 0.001443627 -0.000011184 -0.000839678 14 1 0.000183622 0.000013474 -0.000086016 15 6 0.001443591 0.000013636 -0.000839638 16 1 0.000183625 -0.000013193 -0.000086034 17 6 0.000438466 0.000008326 -0.000229014 18 6 0.000438441 -0.000007601 -0.000229001 19 8 0.000122895 -0.000023521 -0.000005863 20 8 0.000122946 0.000023660 -0.000005880 21 8 -0.000227082 -0.000000216 0.000185111 22 1 -0.000033889 -0.000001415 -0.000009326 23 1 -0.000033893 0.000001394 -0.000009306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001443627 RMS 0.000373957 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 = 0.000000006 at pt 15 Maximum DWI gradient std dev = 0.007886318 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 10.34663 # 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 -1.937370 -1.410104 0.432131 2 6 0 -2.515028 -0.724677 -0.567253 3 6 0 -2.515644 0.723483 -0.566056 4 6 0 -1.938540 1.407749 0.434443 5 6 0 -1.257909 0.759061 1.580059 6 6 0 -1.257341 -0.762732 1.578849 7 1 0 -3.016213 -1.231373 -1.405201 8 1 0 -1.738923 -1.132643 2.525874 9 1 0 -1.944080 2.509183 0.454655 10 1 0 -1.739661 1.127102 2.527726 11 1 0 -1.941977 -2.511574 0.450525 12 1 0 -3.017285 1.231137 -1.403152 13 6 0 0.812954 -0.672971 -1.550652 14 1 0 0.353260 -1.377963 -2.243901 15 6 0 0.812415 0.676100 -1.549628 16 1 0 0.352158 1.381776 -2.241808 17 6 0 1.585302 -1.135849 -0.354948 18 6 0 1.584395 1.137781 -0.353224 19 8 0 1.876342 2.222862 0.114381 20 8 0 1.878113 -2.221405 0.111012 21 8 0 2.040977 0.000618 0.344275 22 1 0 -0.191037 1.124688 1.602938 23 1 0 -0.190199 -1.127595 1.601263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342485 0.000000 3 C 2.425484 1.448161 0.000000 4 C 2.817854 2.425484 1.342485 0.000000 5 C 2.546504 2.897029 2.487765 1.482056 0.000000 6 C 1.482056 2.487765 2.897029 2.546504 1.521794 7 H 2.138139 1.100039 2.185451 3.392733 3.995653 8 H 2.121350 3.214997 3.688974 3.296592 2.168982 9 H 3.919357 3.439204 2.134774 1.101633 2.190956 10 H 3.296668 3.689061 3.215050 2.121356 1.124994 11 H 1.101633 2.134774 3.439204 3.919357 3.527159 12 H 3.392732 2.185451 1.100039 2.138139 3.495398 13 C 3.469737 3.470622 3.741535 3.980040 4.017530 14 H 3.522664 3.386001 3.932156 4.492890 4.667484 15 C 3.980067 3.741540 3.470683 3.469813 3.753408 16 H 4.492937 3.932179 3.386116 3.522824 4.193657 17 C 3.619935 4.126360 4.507709 4.417068 3.926677 18 C 4.417163 4.507752 4.126410 3.619996 3.458281 19 O 5.276723 5.332611 4.690487 3.914099 3.756921 20 O 3.913980 4.690408 5.332531 5.276571 4.569017 21 O 4.221978 4.702565 4.702556 4.221931 3.603478 22 H 3.293272 3.678425 3.204574 2.121148 1.128017 23 H 2.121153 3.204627 3.678513 3.293347 2.167931 6 7 8 9 10 6 C 0.000000 7 H 3.495398 0.000000 8 H 1.124994 4.134558 0.000000 9 H 3.527158 4.312806 4.194631 0.000000 10 H 2.168980 4.760243 2.259746 2.499911 0.000000 11 H 2.190956 2.497322 2.499950 5.020759 4.194718 12 H 3.995653 2.462511 4.760137 2.497322 4.134604 13 C 3.753392 3.872401 4.831298 4.663539 5.137049 14 H 4.193561 3.475377 5.214227 5.260216 5.781357 15 C 4.017648 4.279919 5.137178 3.869833 4.831285 16 H 4.667635 4.344465 5.781497 3.716809 5.214309 17 C 3.458238 4.720815 4.398820 5.137923 4.948347 18 C 3.926871 5.280638 4.948583 3.870859 4.398788 19 O 4.569289 6.178831 5.490433 3.846217 4.483347 20 O 3.756773 5.218572 4.483292 6.091446 5.490109 21 O 3.603579 5.491233 4.509025 4.710176 4.508841 22 H 2.167934 4.752004 2.888478 2.511680 1.803739 23 H 1.128016 4.127463 1.803740 4.197256 2.888395 11 12 13 14 15 11 H 0.000000 12 H 4.312805 0.000000 13 C 3.869731 4.279967 0.000000 14 H 3.716600 4.344517 1.090379 0.000000 15 C 4.663535 3.872483 1.349072 2.216306 0.000000 16 H 5.260217 3.475512 2.216306 2.759739 1.090379 17 C 3.870801 5.280640 1.496825 2.268191 2.303861 18 C 5.138005 4.720860 2.303861 3.379248 1.496825 19 O 6.091587 5.218621 3.505563 4.565874 2.508652 20 O 3.846109 6.178807 2.508653 2.929537 3.505563 21 O 4.710236 5.491238 2.356376 3.383420 2.356377 22 H 4.197171 4.127418 3.766259 4.621438 3.338686 23 H 2.511637 4.752109 3.338797 3.891441 3.766519 16 17 18 19 20 16 H 0.000000 17 C 3.379248 0.000000 18 C 2.268191 2.273630 0.000000 19 O 2.929537 3.403808 1.217082 0.000000 20 O 4.565874 1.217082 3.403808 4.444268 0.000000 21 O 3.383420 1.410004 1.410004 2.240161 2.240161 22 H 3.891429 3.478323 2.641761 2.774138 4.207560 23 H 4.621719 2.641824 3.478668 4.207965 2.774019 21 22 23 21 O 0.000000 22 H 2.798152 0.000000 23 H 2.798398 2.252284 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): 1.1070500 0.6871747 0.5766383 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 450.4653873183 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= -0.000033 0.000000 -0.000040 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) = -0.922845553608E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.48D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.70D-07 Max=4.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.31D-08 Max=7.36D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.50D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=1.99D-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 -- -1.55883 -1.46139 -1.42743 -1.39108 -1.27654 Alpha occ. eigenvalues -- -1.16895 -1.16767 -0.98721 -0.88780 -0.84695 Alpha occ. eigenvalues -- -0.84081 -0.83745 -0.69121 -0.65774 -0.65063 Alpha occ. eigenvalues -- -0.64622 -0.61670 -0.60973 -0.57885 -0.56931 Alpha occ. eigenvalues -- -0.56495 -0.56226 -0.56030 -0.52275 -0.49858 Alpha occ. eigenvalues -- -0.47434 -0.46383 -0.44930 -0.44078 -0.44058 Alpha occ. eigenvalues -- -0.43919 -0.42816 -0.42609 -0.33110 Alpha virt. eigenvalues -- -0.05448 0.00573 0.03789 0.03903 0.04785 Alpha virt. eigenvalues -- 0.06757 0.07103 0.08537 0.12516 0.13108 Alpha virt. eigenvalues -- 0.13233 0.13308 0.13881 0.14003 0.14732 Alpha virt. eigenvalues -- 0.15272 0.15436 0.16568 0.17048 0.17409 Alpha virt. eigenvalues -- 0.17960 0.18062 0.18466 0.20400 0.20411 Alpha virt. eigenvalues -- 0.21057 0.21323 0.21523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153895 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152009 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152008 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153895 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137645 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137647 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 0.872841 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.903713 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872276 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.903713 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872277 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872840 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 4.146373 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808932 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146375 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808932 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684798 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684798 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 6.231255 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.231257 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258247 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.907138 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.907134 Mulliken charges: 1 1 C -0.153895 2 C -0.152009 3 C -0.152008 4 C -0.153895 5 C -0.137645 6 C -0.137647 7 H 0.127159 8 H 0.096287 9 H 0.127724 10 H 0.096287 11 H 0.127723 12 H 0.127160 13 C -0.146373 14 H 0.191068 15 C -0.146375 16 H 0.191068 17 C 0.315202 18 C 0.315202 19 O -0.231255 20 O -0.231257 21 O -0.258247 22 H 0.092862 23 H 0.092866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026172 2 C -0.024850 3 C -0.024848 4 C -0.026171 5 C 0.051504 6 C 0.051505 13 C 0.044695 15 C 0.044693 17 C 0.315202 18 C 0.315202 19 O -0.231255 20 O -0.231257 21 O -0.258247 APT charges: 1 1 C -0.153895 2 C -0.152009 3 C -0.152008 4 C -0.153895 5 C -0.137645 6 C -0.137647 7 H 0.127159 8 H 0.096287 9 H 0.127724 10 H 0.096287 11 H 0.127723 12 H 0.127160 13 C -0.146373 14 H 0.191068 15 C -0.146375 16 H 0.191068 17 C 0.315202 18 C 0.315202 19 O -0.231255 20 O -0.231257 21 O -0.258247 22 H 0.092862 23 H 0.092866 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026172 2 C -0.024850 3 C -0.024848 4 C -0.026171 5 C 0.051504 6 C 0.051505 13 C 0.044695 15 C 0.044693 17 C 0.315202 18 C 0.315202 19 O -0.231255 20 O -0.231257 21 O -0.258247 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3323 Y= 0.0015 Z= -3.2501 Tot= 4.0004 N-N= 4.504653873183D+02 E-N=-8.033969511034D+02 KE=-4.676902182762D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.090 -0.050 113.774 24.471 0.049 62.395 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 -0.000611590 0.000003555 0.000317189 2 6 -0.000829776 -0.000002322 0.000446573 3 6 -0.000829787 0.000000946 0.000446598 4 6 -0.000611580 -0.000004556 0.000317204 5 6 -0.000327143 0.000002063 0.000145157 6 6 -0.000327213 -0.000002562 0.000145205 7 1 -0.000084191 0.000000745 0.000048772 8 1 -0.000005235 0.000000627 0.000019295 9 1 -0.000052067 -0.000000373 0.000027311 10 1 -0.000005212 -0.000000656 0.000019287 11 1 -0.000052067 0.000000287 0.000027307 12 1 -0.000084195 -0.000000891 0.000048777 13 6 0.001377792 -0.000011251 -0.000785046 14 1 0.000175760 0.000013581 -0.000078942 15 6 0.001377756 0.000013566 -0.000785007 16 1 0.000175762 -0.000013317 -0.000078961 17 6 0.000408648 0.000008200 -0.000214019 18 6 0.000408621 -0.000007526 -0.000214007 19 8 0.000098568 -0.000023999 -0.000002019 20 8 0.000098616 0.000024112 -0.000002033 21 8 -0.000240132 -0.000000212 0.000173428 22 1 -0.000030666 -0.000001376 -0.000011045 23 1 -0.000030670 0.000001359 -0.000011024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001377792 RMS 0.000354031 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 = 0.000000013 at pt 39 Maximum DWI gradient std dev = 0.008452747 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 10.61196 # OF POINTS ALONG THE PATH = 40 # 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 -1.945267 -1.410098 0.436210 2 6 0 -2.525891 -0.724677 -0.561431 3 6 0 -2.526507 0.723466 -0.560234 4 6 0 -1.946437 1.407730 0.438522 5 6 0 -1.262015 0.759056 1.581859 6 6 0 -1.261447 -0.762732 1.580649 7 1 0 -3.029595 -1.231365 -1.397867 8 1 0 -1.739784 -1.132660 2.529308 9 1 0 -1.952060 2.509152 0.458818 10 1 0 -1.740518 1.127114 2.531159 11 1 0 -1.949957 -2.511556 0.454687 12 1 0 -3.030668 1.231106 -1.395817 13 6 0 0.830668 -0.672943 -1.561179 14 1 0 0.378536 -1.377990 -2.259332 15 6 0 0.830129 0.676103 -1.560155 16 1 0 0.377433 1.381847 -2.257239 17 6 0 1.590672 -1.135835 -0.357560 18 6 0 1.589764 1.137776 -0.355836 19 8 0 1.877296 2.222840 0.114506 20 8 0 1.879068 -2.221382 0.111136 21 8 0 2.038862 0.000616 0.346485 22 1 0 -0.195033 1.124599 1.601048 23 1 0 -0.194195 -1.127507 1.599376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342466 0.000000 3 C 2.425456 1.448143 0.000000 4 C 2.817829 2.425456 1.342466 0.000000 5 C 2.546483 2.896989 2.487725 1.482036 0.000000 6 C 1.482037 2.487725 2.896989 2.546482 1.521789 7 H 2.138119 1.100034 2.185426 3.392695 3.995609 8 H 2.121380 3.215134 3.689093 3.296615 2.168988 9 H 3.919321 3.439163 2.134744 1.101623 2.190941 10 H 3.296692 3.689182 3.215187 2.121386 1.124990 11 H 1.101623 2.134744 3.439163 3.919321 3.527135 12 H 3.392695 2.185426 1.100034 2.138119 3.495357 13 C 3.498396 3.502665 3.771269 4.005036 4.038394 14 H 3.559079 3.427154 3.967660 4.521521 4.691815 15 C 4.005063 3.771273 3.502726 3.498472 3.775738 16 H 4.521566 3.967682 3.427267 3.559237 4.220703 17 C 3.634302 4.142065 4.522084 4.428839 3.935706 18 C 4.428932 4.522125 4.142116 3.634363 3.468535 19 O 5.283344 5.341611 4.700732 3.923051 3.761790 20 O 3.922932 4.700653 5.341532 5.283193 4.573012 21 O 4.227463 4.710343 4.710334 4.227416 3.605158 22 H 3.293153 3.678185 3.204345 2.121096 1.128025 23 H 2.121100 3.204398 3.678274 3.293229 2.167871 6 7 8 9 10 6 C 0.000000 7 H 3.495358 0.000000 8 H 1.124991 4.134738 0.000000 9 H 3.527134 4.312752 4.194613 0.000000 10 H 2.168986 4.760399 2.259775 2.499875 0.000000 11 H 2.190940 2.497292 2.499915 5.020710 4.194702 12 H 3.995608 2.462472 4.760292 2.497292 4.134785 13 C 3.775724 3.903862 4.852901 4.685050 5.157367 14 H 4.220610 3.518377 5.241998 5.284874 5.806440 15 C 4.038513 4.308392 5.157498 3.895754 4.852885 16 H 4.691965 4.378954 5.806581 3.751576 5.242076 17 C 3.468493 4.736901 4.407488 5.148141 4.956054 18 C 3.935901 5.295011 4.956291 3.884437 4.407452 19 O 4.573285 6.188408 5.493079 3.855450 4.486581 20 O 3.761644 5.229934 4.486531 6.097244 5.492754 21 O 3.605261 5.499982 4.508569 4.715170 4.508383 22 H 2.167874 4.751716 2.888450 2.511737 1.803785 23 H 1.128024 4.127196 1.803786 4.197172 2.888365 11 12 13 14 15 11 H 0.000000 12 H 4.312751 0.000000 13 C 3.895650 4.308441 0.000000 14 H 3.751367 4.379008 1.090382 0.000000 15 C 4.685044 3.903945 1.349046 2.216322 0.000000 16 H 5.284872 3.518512 2.216322 2.759839 1.090382 17 C 3.884379 5.295014 1.496855 2.268182 2.303862 18 C 5.148222 4.736947 2.303862 3.379268 1.496855 19 O 6.097384 5.229983 3.505554 4.565892 2.508674 20 O 3.855342 6.188384 2.508674 2.929510 3.505554 21 O 4.715229 5.499987 2.356394 3.383418 2.356394 22 H 4.197085 4.127151 3.779272 4.636213 3.353403 23 H 2.511693 4.751823 3.353518 3.909015 3.779535 16 17 18 19 20 16 H 0.000000 17 C 3.379268 0.000000 18 C 2.268182 2.273612 0.000000 19 O 2.929510 3.403778 1.217070 0.000000 20 O 4.565892 1.217070 3.403778 4.444224 0.000000 21 O 3.383418 1.409991 1.409991 2.240134 2.240133 22 H 3.908999 3.483454 2.648597 2.776777 4.209195 23 H 4.636496 2.648663 3.483801 4.209601 2.776660 21 22 23 21 O 0.000000 22 H 2.797776 0.000000 23 H 2.798025 2.252107 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): 1.1057172 0.6828071 0.5739255 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 450.0282650767 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= -0.000018 0.000000 -0.000045 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) = -0.925167794640E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.17D-05 Max=7.57D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.84D-06 Max=2.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.68D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.25D-08 Max=7.31D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.49D-08 Max=1.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=2.00D-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 -- -1.55887 -1.46147 -1.42714 -1.39118 -1.27670 Alpha occ. eigenvalues -- -1.16865 -1.16739 -0.98732 -0.88750 -0.84706 Alpha occ. eigenvalues -- -0.84053 -0.83757 -0.69129 -0.65768 -0.65072 Alpha occ. eigenvalues -- -0.64598 -0.61642 -0.60983 -0.57867 -0.56946 Alpha occ. eigenvalues -- -0.56506 -0.56231 -0.56002 -0.52248 -0.49831 Alpha occ. eigenvalues -- -0.47441 -0.46359 -0.44938 -0.44065 -0.44045 Alpha occ. eigenvalues -- -0.43892 -0.42794 -0.42630 -0.33081 Alpha virt. eigenvalues -- -0.05461 0.00603 0.03782 0.03893 0.04775 Alpha virt. eigenvalues -- 0.06746 0.07133 0.08526 0.12499 0.13094 Alpha virt. eigenvalues -- 0.13260 0.13335 0.13867 0.14030 0.14760 Alpha virt. eigenvalues -- 0.15298 0.15465 0.16595 0.17074 0.17435 Alpha virt. eigenvalues -- 0.17952 0.18090 0.18493 0.20429 0.20439 Alpha virt. eigenvalues -- 0.21049 0.21316 0.21552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153917 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151846 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151846 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153917 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137531 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137532 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 0.872907 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.903852 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872405 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.903852 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872405 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872907 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 4.146423 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808939 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146425 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808939 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684811 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684812 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 6.231122 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.231123 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258196 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.907150 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.907146 Mulliken charges: 1 1 C -0.153917 2 C -0.151846 3 C -0.151846 4 C -0.153917 5 C -0.137531 6 C -0.137532 7 H 0.127093 8 H 0.096148 9 H 0.127595 10 H 0.096148 11 H 0.127595 12 H 0.127093 13 C -0.146423 14 H 0.191061 15 C -0.146425 16 H 0.191061 17 C 0.315189 18 C 0.315188 19 O -0.231122 20 O -0.231123 21 O -0.258196 22 H 0.092850 23 H 0.092854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026322 2 C -0.024754 3 C -0.024752 4 C -0.026322 5 C 0.051468 6 C 0.051470 13 C 0.044639 15 C 0.044637 17 C 0.315189 18 C 0.315188 19 O -0.231122 20 O -0.231123 21 O -0.258196 APT charges: 1 1 C -0.153917 2 C -0.151846 3 C -0.151846 4 C -0.153917 5 C -0.137531 6 C -0.137532 7 H 0.127093 8 H 0.096148 9 H 0.127595 10 H 0.096148 11 H 0.127595 12 H 0.127093 13 C -0.146423 14 H 0.191061 15 C -0.146425 16 H 0.191061 17 C 0.315189 18 C 0.315188 19 O -0.231122 20 O -0.231123 21 O -0.258196 22 H 0.092850 23 H 0.092854 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026322 2 C -0.024754 3 C -0.024752 4 C -0.026322 5 C 0.051468 6 C 0.051470 13 C 0.044639 15 C 0.044637 17 C 0.315189 18 C 0.315188 19 O -0.231122 20 O -0.231123 21 O -0.258196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2841 Y= 0.0015 Z= -3.2799 Tot= 3.9968 N-N= 4.500282650767D+02 E-N=-8.025369806527D+02 KE=-4.676044932294D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.938 -0.050 113.768 24.440 0.049 62.502 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 -0.000569853 0.000004172 0.000293830 2 6 -0.000793258 -0.000002854 0.000428171 3 6 -0.000793269 0.000001537 0.000428198 4 6 -0.000569839 -0.000005101 0.000293844 5 6 -0.000288326 0.000002320 0.000122639 6 6 -0.000288396 -0.000002751 0.000122686 7 1 -0.000081105 0.000000843 0.000047671 8 1 -0.000002146 0.000000730 0.000016900 9 1 -0.000048162 -0.000000390 0.000025163 10 1 -0.000002123 -0.000000753 0.000016891 11 1 -0.000048161 0.000000311 0.000025159 12 1 -0.000081107 -0.000000984 0.000047676 13 6 0.001311713 -0.000011306 -0.000731453 14 1 0.000167887 0.000013668 -0.000072042 15 6 0.001311670 0.000013485 -0.000731413 16 1 0.000167891 -0.000013421 -0.000072062 17 6 0.000379881 0.000008039 -0.000199704 18 6 0.000379852 -0.000007409 -0.000199691 19 8 0.000076117 -0.000024511 0.000000986 20 8 0.000076162 0.000024597 0.000000975 21 8 -0.000249908 -0.000000209 0.000160639 22 1 -0.000027759 -0.000001355 -0.000012542 23 1 -0.000027762 0.000001343 -0.000012522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311713 RMS 0.000334445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.009078655 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 10.87728 # OF POINTS ALONG THE PATH = 41 # 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 -1.953053 -1.410092 0.440215 2 6 0 -2.536879 -0.724678 -0.555536 3 6 0 -2.537496 0.723448 -0.554339 4 6 0 -1.954223 1.407712 0.442528 5 6 0 -1.265833 0.759051 1.583464 6 6 0 -1.265267 -0.762733 1.582255 7 1 0 -3.043264 -1.231359 -1.390351 8 1 0 -1.740218 -1.132673 2.532605 9 1 0 -1.959879 2.509122 0.462881 10 1 0 -1.740949 1.127123 2.534457 11 1 0 -1.957775 -2.511539 0.458750 12 1 0 -3.044337 1.231077 -1.388299 13 6 0 0.848494 -0.672916 -1.571601 14 1 0 0.403991 -1.378013 -2.274593 15 6 0 0.847954 0.676107 -1.570577 16 1 0 0.402887 1.381914 -2.272498 17 6 0 1.595960 -1.135823 -0.360127 18 6 0 1.595051 1.137773 -0.358402 19 8 0 1.878080 2.222820 0.114672 20 8 0 1.879853 -2.221361 0.111302 21 8 0 2.036537 0.000614 0.348706 22 1 0 -0.198755 1.124515 1.598822 23 1 0 -0.197919 -1.127424 1.597154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342448 0.000000 3 C 2.425429 1.448127 0.000000 4 C 2.817805 2.425429 1.342448 0.000000 5 C 2.546462 2.896952 2.487689 1.482018 0.000000 6 C 1.482018 2.487689 2.896952 2.546462 1.521784 7 H 2.138101 1.100030 2.185404 3.392661 3.995568 8 H 2.121404 3.215237 3.689182 3.296631 2.168992 9 H 3.919286 3.439123 2.134715 1.101613 2.190926 10 H 3.296709 3.689272 3.215291 2.121410 1.124988 11 H 1.101613 2.134715 3.439123 3.919286 3.527112 12 H 3.392660 2.185403 1.100030 2.138101 3.495320 13 C 3.526967 3.534942 3.801260 4.030006 4.058983 14 H 3.595396 3.468533 4.003468 4.550184 4.715926 15 C 4.030031 3.801263 3.535004 3.527043 3.797756 16 H 4.550227 4.003488 3.468645 3.595553 4.247474 17 C 3.648460 4.157834 4.536525 4.440453 3.944357 18 C 4.440546 4.536566 4.157884 3.648521 3.478353 19 O 5.289765 5.350588 4.710945 3.931722 3.766187 20 O 3.931605 4.710866 5.350510 5.289614 4.576621 21 O 4.232646 4.718033 4.718024 4.232598 3.606314 22 H 3.293048 3.677989 3.204164 2.121058 1.128032 23 H 2.121062 3.204218 3.678080 3.293126 2.167814 6 7 8 9 10 6 C 0.000000 7 H 3.495321 0.000000 8 H 1.124989 4.134882 0.000000 9 H 3.527112 4.312701 4.194601 0.000000 10 H 2.168990 4.760522 2.259797 2.499855 0.000000 11 H 2.190925 2.497262 2.499896 5.020663 4.194691 12 H 3.995568 2.462438 4.760414 2.497262 4.134929 13 C 3.797744 3.935795 4.874147 4.706532 5.177360 14 H 4.247383 3.561875 5.269438 5.309563 5.831246 15 C 4.059102 4.337336 5.177492 3.921584 4.874129 16 H 4.716076 4.413993 5.831386 3.786234 5.269513 17 C 3.478313 4.753197 4.415653 5.158193 4.963315 18 C 3.944553 5.309582 4.963554 3.897773 4.415614 19 O 4.576894 6.198070 5.495254 3.864344 4.489241 20 O 3.766043 5.241388 4.489194 6.102837 5.494928 21 O 3.606418 5.508761 4.507508 4.719850 4.507319 22 H 2.167817 4.751477 2.888418 2.511783 1.803824 23 H 1.128031 4.126981 1.803825 4.197088 2.888332 11 12 13 14 15 11 H 0.000000 12 H 4.312700 0.000000 13 C 3.921480 4.337387 0.000000 14 H 3.786025 4.414049 1.090386 0.000000 15 C 4.706524 3.935879 1.349023 2.216337 0.000000 16 H 5.309559 3.562010 2.216337 2.759927 1.090386 17 C 3.897715 5.309587 1.496882 2.268176 2.303865 18 C 5.158274 4.753243 2.303864 3.379288 1.496882 19 O 6.102978 5.241438 3.505546 4.565909 2.508694 20 O 3.864236 6.198047 2.508694 2.929488 3.505546 21 O 4.719910 5.508766 2.356410 3.383418 2.356410 22 H 4.197000 4.126935 3.791975 4.650730 3.367753 23 H 2.511739 4.751585 3.367872 3.926259 3.792241 16 17 18 19 20 16 H 0.000000 17 C 3.379288 0.000000 18 C 2.268176 2.273597 0.000000 19 O 2.929488 3.403750 1.217059 0.000000 20 O 4.565909 1.217059 3.403750 4.444183 0.000000 21 O 3.383418 1.409980 1.409980 2.240108 2.240108 22 H 3.926239 3.488211 2.654928 2.778888 4.210489 23 H 4.651016 2.654999 3.488561 4.210898 2.778775 21 22 23 21 O 0.000000 22 H 2.796868 0.000000 23 H 2.797120 2.251940 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): 1.1044577 0.6785335 0.5712464 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 449.6018584740 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= -0.000003 0.000000 -0.000050 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) = -0.927359821587E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.64D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.67D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.20D-08 Max=7.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.48D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.01D-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 -- -1.55891 -1.46155 -1.42686 -1.39127 -1.27685 Alpha occ. eigenvalues -- -1.16836 -1.16712 -0.98742 -0.88722 -0.84717 Alpha occ. eigenvalues -- -0.84026 -0.83769 -0.69137 -0.65763 -0.65081 Alpha occ. eigenvalues -- -0.64574 -0.61615 -0.60993 -0.57848 -0.56960 Alpha occ. eigenvalues -- -0.56516 -0.56235 -0.55974 -0.52221 -0.49804 Alpha occ. eigenvalues -- -0.47448 -0.46336 -0.44946 -0.44072 -0.44015 Alpha occ. eigenvalues -- -0.43866 -0.42775 -0.42644 -0.33053 Alpha virt. eigenvalues -- -0.05473 0.00632 0.03775 0.03882 0.04765 Alpha virt. eigenvalues -- 0.06734 0.07163 0.08516 0.12483 0.13081 Alpha virt. eigenvalues -- 0.13286 0.13362 0.13853 0.14057 0.14788 Alpha virt. eigenvalues -- 0.15324 0.15494 0.16621 0.17101 0.17461 Alpha virt. eigenvalues -- 0.17943 0.18117 0.18520 0.20458 0.20467 Alpha virt. eigenvalues -- 0.21041 0.21308 0.21581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153938 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151685 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151684 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153938 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137421 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137423 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 0.872970 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.903987 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872530 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.903987 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872530 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872970 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 4.146479 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808943 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146481 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808943 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684821 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684822 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 6.230993 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.230994 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258149 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.907157 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.907153 Mulliken charges: 1 1 C -0.153938 2 C -0.151685 3 C -0.151684 4 C -0.153938 5 C -0.137421 6 C -0.137423 7 H 0.127030 8 H 0.096013 9 H 0.127470 10 H 0.096013 11 H 0.127470 12 H 0.127030 13 C -0.146479 14 H 0.191057 15 C -0.146481 16 H 0.191057 17 C 0.315179 18 C 0.315178 19 O -0.230993 20 O -0.230994 21 O -0.258149 22 H 0.092843 23 H 0.092847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026468 2 C -0.024655 3 C -0.024654 4 C -0.026467 5 C 0.051435 6 C 0.051437 13 C 0.044577 15 C 0.044576 17 C 0.315179 18 C 0.315178 19 O -0.230993 20 O -0.230994 21 O -0.258149 APT charges: 1 1 C -0.153938 2 C -0.151685 3 C -0.151684 4 C -0.153938 5 C -0.137421 6 C -0.137423 7 H 0.127030 8 H 0.096013 9 H 0.127470 10 H 0.096013 11 H 0.127470 12 H 0.127030 13 C -0.146479 14 H 0.191057 15 C -0.146481 16 H 0.191057 17 C 0.315179 18 C 0.315178 19 O -0.230993 20 O -0.230994 21 O -0.258149 22 H 0.092843 23 H 0.092847 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026468 2 C -0.024655 3 C -0.024654 4 C -0.026467 5 C 0.051435 6 C 0.051437 13 C 0.044577 15 C 0.044576 17 C 0.315179 18 C 0.315178 19 O -0.230993 20 O -0.230994 21 O -0.258149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2354 Y= 0.0016 Z= -3.3094 Tot= 3.9936 N-N= 4.496018584740D+02 E-N=-8.016981803656D+02 KE=-4.675208905528D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.796 -0.050 113.762 24.406 0.049 62.602 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 -0.000530025 0.000004791 0.000271761 2 6 -0.000755577 -0.000003367 0.000409398 3 6 -0.000755588 0.000002112 0.000409427 4 6 -0.000530010 -0.000005653 0.000271774 5 6 -0.000252637 0.000002591 0.000102041 6 6 -0.000252706 -0.000002960 0.000102088 7 1 -0.000077781 0.000000946 0.000046467 8 1 0.000000641 0.000000827 0.000014613 9 1 -0.000044524 -0.000000414 0.000023177 10 1 0.000000664 -0.000000844 0.000014604 11 1 -0.000044525 0.000000340 0.000023173 12 1 -0.000077783 -0.000001082 0.000046471 13 6 0.001245770 -0.000011364 -0.000679152 14 1 0.000160061 0.000013747 -0.000065338 15 6 0.001245735 0.000013409 -0.000679117 16 1 0.000160065 -0.000013517 -0.000065359 17 6 0.000352180 0.000007857 -0.000186033 18 6 0.000352154 -0.000007276 -0.000186024 19 8 0.000055472 -0.000025043 0.000003271 20 8 0.000055514 0.000025107 0.000003259 21 8 -0.000256816 -0.000000200 0.000147125 22 1 -0.000025141 -0.000001355 -0.000013824 23 1 -0.000025143 0.000001347 -0.000013804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245770 RMS 0.000315261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 41 Maximum DWI gradient std dev = 0.009771544 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 11.14261 # OF POINTS ALONG THE PATH = 42 # 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 -1.960731 -1.410086 0.444150 2 6 0 -2.547979 -0.724680 -0.549570 3 6 0 -2.548596 0.723431 -0.548372 4 6 0 -1.961901 1.407694 0.446462 5 6 0 -1.269371 0.759046 1.584875 6 6 0 -1.268805 -0.762733 1.583667 7 1 0 -3.057198 -1.231355 -1.382656 8 1 0 -1.740226 -1.132682 2.535768 9 1 0 -1.967548 2.509094 0.466853 10 1 0 -1.740953 1.127129 2.537618 11 1 0 -1.965445 -2.511523 0.462721 12 1 0 -3.058272 1.231050 -1.380604 13 6 0 0.866427 -0.672891 -1.581911 14 1 0 0.429623 -1.378030 -2.289675 15 6 0 0.865887 0.676112 -1.580887 16 1 0 0.428518 1.381975 -2.287580 17 6 0 1.601164 -1.135813 -0.362650 18 6 0 1.600256 1.137770 -0.360925 19 8 0 1.878692 2.222801 0.114877 20 8 0 1.880465 -2.221342 0.111507 21 8 0 2.034008 0.000611 0.350933 22 1 0 -0.202209 1.124436 1.596257 23 1 0 -0.201374 -1.127345 1.594592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342431 0.000000 3 C 2.425404 1.448112 0.000000 4 C 2.817781 2.425404 1.342431 0.000000 5 C 2.546442 2.896919 2.487656 1.482001 0.000000 6 C 1.482001 2.487656 2.896919 2.546442 1.521780 7 H 2.138084 1.100026 2.185382 3.392629 3.995531 8 H 2.121424 3.215314 3.689247 3.296642 2.168994 9 H 3.919252 3.439085 2.134687 1.101604 2.190912 10 H 3.296721 3.689338 3.215369 2.121430 1.124986 11 H 1.101604 2.134687 3.439085 3.919252 3.527091 12 H 3.392628 2.185382 1.100026 2.138084 3.495286 13 C 3.555447 3.567433 3.831488 4.054944 4.079290 14 H 3.631614 3.510121 4.039562 4.578875 4.739812 15 C 4.054968 3.831490 3.567494 3.555522 3.819457 16 H 4.578916 4.039581 3.510233 3.631770 4.273965 17 C 3.662411 4.173651 4.551021 4.451912 3.952634 18 C 4.452005 4.551061 4.173701 3.662471 3.487739 19 O 5.295986 5.359529 4.721110 3.940114 3.770115 20 O 3.939997 4.721032 5.359451 5.295835 4.579846 21 O 4.237535 4.725628 4.725620 4.237487 3.606959 22 H 3.292956 3.677831 3.204024 2.121032 1.128040 23 H 2.121037 3.204080 3.677923 3.293035 2.167760 6 7 8 9 10 6 C 0.000000 7 H 3.495286 0.000000 8 H 1.124987 4.134997 0.000000 9 H 3.527090 4.312654 4.194594 0.000000 10 H 2.168992 4.760619 2.259812 2.499848 0.000000 11 H 2.190911 2.497233 2.499890 5.020619 4.194685 12 H 3.995531 2.462407 4.760509 2.497233 4.135045 13 C 3.819446 3.968176 4.895030 4.727989 5.197020 14 H 4.273877 3.605845 5.296540 5.334287 5.855765 15 C 4.079410 4.366729 5.197153 3.947330 4.895009 16 H 4.739962 4.449562 5.855906 3.820790 5.296612 17 C 3.487702 4.769684 4.423316 5.168087 4.970131 18 C 3.952829 5.324337 4.970372 3.910878 4.423273 19 O 4.580120 6.207802 5.496958 3.872907 4.491325 20 O 3.769973 5.252915 4.491283 6.108232 5.496630 21 O 3.607063 5.517559 4.505852 4.724233 4.505660 22 H 2.167763 4.751278 2.888384 2.511822 1.803857 23 H 1.128039 4.126809 1.803858 4.197005 2.888296 11 12 13 14 15 11 H 0.000000 12 H 4.312653 0.000000 13 C 3.947225 4.366782 0.000000 14 H 3.820581 4.449621 1.090390 0.000000 15 C 4.727979 3.968261 1.349004 2.216350 0.000000 16 H 5.334280 3.605980 2.216350 2.760007 1.090390 17 C 3.910820 5.324342 1.496907 2.268172 2.303867 18 C 5.168167 4.769730 2.303867 3.379306 1.496907 19 O 6.108372 5.252965 3.505539 4.565924 2.508712 20 O 3.872800 6.207780 2.508712 2.929470 3.505539 21 O 4.724292 5.517565 2.356424 3.383417 2.356424 22 H 4.196916 4.126762 3.804355 4.664978 3.381725 23 H 2.511777 4.751388 3.381848 3.943163 3.804625 16 17 18 19 20 16 H 0.000000 17 C 3.379306 0.000000 18 C 2.268172 2.273584 0.000000 19 O 2.929470 3.403725 1.217049 0.000000 20 O 4.565924 1.217049 3.403725 4.444145 0.000000 21 O 3.383418 1.409969 1.409969 2.240084 2.240084 22 H 3.943138 3.492592 2.660755 2.780475 4.211442 23 H 4.665267 2.660829 3.492945 4.211854 2.780364 21 22 23 21 O 0.000000 22 H 2.795440 0.000000 23 H 2.795695 2.251782 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): 1.1032721 0.6743530 0.5686012 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 449.1861559323 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= 0.000011 0.000000 -0.000054 Rot= 1.000000 0.000000 0.000007 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) = -0.929424545192E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.76D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.65D-07 Max=4.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.15D-08 Max=7.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.47D-08 Max=1.20D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.03D-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 -- -1.55896 -1.46163 -1.42658 -1.39136 -1.27700 Alpha occ. eigenvalues -- -1.16808 -1.16685 -0.98752 -0.88693 -0.84728 Alpha occ. eigenvalues -- -0.83999 -0.83780 -0.69145 -0.65759 -0.65090 Alpha occ. eigenvalues -- -0.64550 -0.61588 -0.61003 -0.57829 -0.56974 Alpha occ. eigenvalues -- -0.56527 -0.56240 -0.55947 -0.52195 -0.49777 Alpha occ. eigenvalues -- -0.47455 -0.46312 -0.44955 -0.44079 -0.43988 Alpha occ. eigenvalues -- -0.43839 -0.42761 -0.42650 -0.33025 Alpha virt. eigenvalues -- -0.05485 0.00661 0.03768 0.03872 0.04756 Alpha virt. eigenvalues -- 0.06723 0.07192 0.08505 0.12467 0.13068 Alpha virt. eigenvalues -- 0.13311 0.13389 0.13839 0.14083 0.14815 Alpha virt. eigenvalues -- 0.15349 0.15522 0.16647 0.17127 0.17486 Alpha virt. eigenvalues -- 0.17935 0.18144 0.18547 0.20486 0.20495 Alpha virt. eigenvalues -- 0.21034 0.21301 0.21610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153957 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151526 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151525 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153957 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137317 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137319 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 0.873030 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.904120 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872652 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.904119 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872652 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873029 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 4.146542 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808946 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146544 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808946 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684829 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684830 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 6.230869 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.230870 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258105 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.907160 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.907156 Mulliken charges: 1 1 C -0.153957 2 C -0.151526 3 C -0.151525 4 C -0.153957 5 C -0.137317 6 C -0.137319 7 H 0.126970 8 H 0.095880 9 H 0.127348 10 H 0.095881 11 H 0.127348 12 H 0.126971 13 C -0.146542 14 H 0.191054 15 C -0.146544 16 H 0.191054 17 C 0.315171 18 C 0.315170 19 O -0.230869 20 O -0.230870 21 O -0.258105 22 H 0.092840 23 H 0.092844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026609 2 C -0.024555 3 C -0.024554 4 C -0.026608 5 C 0.051403 6 C 0.051405 13 C 0.044512 15 C 0.044510 17 C 0.315171 18 C 0.315170 19 O -0.230869 20 O -0.230870 21 O -0.258105 APT charges: 1 1 C -0.153957 2 C -0.151526 3 C -0.151525 4 C -0.153957 5 C -0.137317 6 C -0.137319 7 H 0.126970 8 H 0.095880 9 H 0.127348 10 H 0.095881 11 H 0.127348 12 H 0.126971 13 C -0.146542 14 H 0.191054 15 C -0.146544 16 H 0.191054 17 C 0.315171 18 C 0.315170 19 O -0.230869 20 O -0.230870 21 O -0.258105 22 H 0.092840 23 H 0.092844 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026609 2 C -0.024555 3 C -0.024554 4 C -0.026608 5 C 0.051403 6 C 0.051405 13 C 0.044512 15 C 0.044510 17 C 0.315171 18 C 0.315170 19 O -0.230869 20 O -0.230870 21 O -0.258105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1863 Y= 0.0016 Z= -3.3386 Tot= 3.9908 N-N= 4.491861559323D+02 E-N=-8.008805273631D+02 KE=-4.674394080697D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.664 -0.050 113.758 24.368 0.049 62.696 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 -0.000492018 0.000005418 0.000250884 2 6 -0.000717317 -0.000003868 0.000390517 3 6 -0.000717330 0.000002674 0.000390547 4 6 -0.000492001 -0.000006215 0.000250896 5 6 -0.000219868 0.000002870 0.000083225 6 6 -0.000219937 -0.000003182 0.000083271 7 1 -0.000074273 0.000001056 0.000045186 8 1 0.000003145 0.000000923 0.000012428 9 1 -0.000041105 -0.000000443 0.000021326 10 1 0.000003168 -0.000000935 0.000012417 11 1 -0.000041105 0.000000376 0.000021322 12 1 -0.000074275 -0.000001187 0.000045190 13 6 0.001180409 -0.000011423 -0.000628418 14 1 0.000152333 0.000013826 -0.000058851 15 6 0.001180383 0.000013339 -0.000628387 16 1 0.000152339 -0.000013612 -0.000058872 17 6 0.000325568 0.000007649 -0.000173001 18 6 0.000325548 -0.000007106 -0.000172995 19 8 0.000036564 -0.000025607 0.000004942 20 8 0.000036609 0.000025650 0.000004939 21 8 -0.000261241 -0.000000196 0.000133225 22 1 -0.000022797 -0.000001365 -0.000014905 23 1 -0.000022799 0.000001360 -0.000014885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180409 RMS 0.000296563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 44 Maximum DWI gradient std dev = 0.010545289 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 11.40794 # OF POINTS ALONG THE PATH = 43 # 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 -1.968303 -1.410081 0.448016 2 6 0 -2.559180 -0.724682 -0.543535 3 6 0 -2.559797 0.723415 -0.542337 4 6 0 -1.969472 1.407676 0.450329 5 6 0 -1.272628 0.759041 1.586092 6 6 0 -1.272064 -0.762734 1.584884 7 1 0 -3.071382 -1.231353 -1.374787 8 1 0 -1.739806 -1.132689 2.538794 9 1 0 -1.975076 2.509067 0.470739 10 1 0 -1.740530 1.127132 2.540644 11 1 0 -1.972972 -2.511509 0.466606 12 1 0 -3.072457 1.231025 -1.372734 13 6 0 0.884464 -0.672867 -1.592103 14 1 0 0.455432 -1.378045 -2.304574 15 6 0 0.883923 0.676118 -1.591078 16 1 0 0.454326 1.382033 -2.302479 17 6 0 1.606284 -1.135803 -0.365128 18 6 0 1.605375 1.137768 -0.363403 19 8 0 1.879127 2.222784 0.115120 20 8 0 1.880901 -2.221324 0.111749 21 8 0 2.031282 0.000608 0.353156 22 1 0 -0.205399 1.124361 1.593349 23 1 0 -0.204565 -1.127270 1.591687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342416 0.000000 3 C 2.425380 1.448098 0.000000 4 C 2.817758 2.425380 1.342416 0.000000 5 C 2.546424 2.896888 2.487626 1.481984 0.000000 6 C 1.481984 2.487626 2.896888 2.546423 1.521775 7 H 2.138069 1.100021 2.185363 3.392599 3.995496 8 H 2.121440 3.215368 3.689292 3.296648 2.168995 9 H 3.919220 3.439050 2.134660 1.101594 2.190898 10 H 3.296729 3.689385 3.215424 2.121447 1.124985 11 H 1.101594 2.134660 3.439049 3.919220 3.527071 12 H 3.392599 2.185363 1.100021 2.138069 3.495254 13 C 3.583831 3.600120 3.861935 4.079845 4.099308 14 H 3.667733 3.551905 4.075931 4.607590 4.763466 15 C 4.079869 3.861936 3.600181 3.583906 3.840833 16 H 4.607630 4.075948 3.552016 3.667888 4.300171 17 C 3.676153 4.189504 4.565559 4.463215 3.960534 18 C 4.463307 4.565598 4.189554 3.676213 3.496693 19 O 5.302004 5.368421 4.731215 3.948225 3.773574 20 O 3.948109 4.731137 5.368344 5.301854 4.582686 21 O 4.242136 4.733122 4.733113 4.242088 3.607100 22 H 3.292873 3.677705 3.203919 2.121018 1.128047 23 H 2.121023 3.203976 3.677799 3.292954 2.167708 6 7 8 9 10 6 C 0.000000 7 H 3.495255 0.000000 8 H 1.124986 4.135087 0.000000 9 H 3.527070 4.312609 4.194591 0.000000 10 H 2.168992 4.760695 2.259822 2.499852 0.000000 11 H 2.190898 2.497205 2.499894 5.020578 4.194683 12 H 3.995496 2.462379 4.760583 2.497205 4.135136 13 C 3.840825 4.000981 4.915540 4.749420 5.216338 14 H 4.300085 3.650266 5.323296 5.359045 5.879991 15 C 4.099429 4.396552 5.216473 3.972992 4.915516 16 H 4.763616 4.485646 5.880133 3.855248 5.323364 17 C 3.496658 4.786346 4.430473 5.177827 4.976500 18 C 3.960730 5.339260 4.976742 3.923758 4.430427 19 O 4.582960 6.217590 5.498188 3.881147 4.492832 20 O 3.773434 5.264498 4.492794 6.113430 5.497859 21 O 3.607206 5.526364 4.503608 4.728328 4.503412 22 H 2.167711 4.751114 2.888347 2.511855 1.803886 23 H 1.128046 4.126674 1.803887 4.196925 2.888258 11 12 13 14 15 11 H 0.000000 12 H 4.312609 0.000000 13 C 3.972886 4.396606 0.000000 14 H 3.855039 4.485707 1.090394 0.000000 15 C 4.749409 4.001067 1.348986 2.216363 0.000000 16 H 5.359037 3.650401 2.216363 2.760078 1.090394 17 C 3.923700 5.339266 1.496930 2.268170 2.303870 18 C 5.177905 4.786393 2.303870 3.379324 1.496930 19 O 6.113570 5.264549 3.505533 4.565938 2.508728 20 O 3.881040 6.217568 2.508728 2.929454 3.505533 21 O 4.728388 5.526370 2.356436 3.383418 2.356436 22 H 4.196834 4.126626 3.816403 4.678946 3.395308 23 H 2.511810 4.751226 3.395435 3.959714 3.816675 16 17 18 19 20 16 H 0.000000 17 C 3.379324 0.000000 18 C 2.268169 2.273572 0.000000 19 O 2.929454 3.403702 1.217038 0.000000 20 O 4.565938 1.217038 3.403702 4.444110 0.000000 21 O 3.383418 1.409959 1.409960 2.240062 2.240062 22 H 3.959685 3.496594 2.666075 2.781535 4.212054 23 H 4.679237 2.666153 3.496949 4.212467 2.781428 21 22 23 21 O 0.000000 22 H 2.793499 0.000000 23 H 2.793757 2.251632 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): 1.1021611 0.6702651 0.5659904 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 448.7811930254 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= 0.000027 0.000000 -0.000059 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) = -0.931365454051E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=2.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.54D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=7.89D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.46D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.63D-07 Max=4.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.10D-08 Max=7.24D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.46D-08 Max=1.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=2.06D-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 -- -1.55901 -1.46171 -1.42631 -1.39145 -1.27714 Alpha occ. eigenvalues -- -1.16780 -1.16658 -0.98762 -0.88665 -0.84738 Alpha occ. eigenvalues -- -0.83972 -0.83792 -0.69154 -0.65756 -0.65099 Alpha occ. eigenvalues -- -0.64526 -0.61562 -0.61013 -0.57809 -0.56988 Alpha occ. eigenvalues -- -0.56538 -0.56245 -0.55919 -0.52169 -0.49750 Alpha occ. eigenvalues -- -0.47462 -0.46289 -0.44963 -0.44087 -0.43963 Alpha occ. eigenvalues -- -0.43813 -0.42754 -0.42646 -0.32997 Alpha virt. eigenvalues -- -0.05497 0.00690 0.03761 0.03861 0.04746 Alpha virt. eigenvalues -- 0.06712 0.07221 0.08495 0.12452 0.13054 Alpha virt. eigenvalues -- 0.13337 0.13416 0.13826 0.14110 0.14842 Alpha virt. eigenvalues -- 0.15375 0.15550 0.16672 0.17154 0.17512 Alpha virt. eigenvalues -- 0.17926 0.18171 0.18574 0.20514 0.20523 Alpha virt. eigenvalues -- 0.21027 0.21293 0.21638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153974 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151368 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153974 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137218 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137220 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 0.873086 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.904248 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872771 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.904248 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872771 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873086 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 4.146609 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808948 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146611 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808948 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684835 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684836 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 6.230750 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.230751 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258064 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.907160 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.907156 Mulliken charges: 1 1 C -0.153974 2 C -0.151369 3 C -0.151368 4 C -0.153974 5 C -0.137218 6 C -0.137220 7 H 0.126914 8 H 0.095752 9 H 0.127229 10 H 0.095752 11 H 0.127229 12 H 0.126914 13 C -0.146609 14 H 0.191052 15 C -0.146611 16 H 0.191052 17 C 0.315165 18 C 0.315164 19 O -0.230750 20 O -0.230751 21 O -0.258064 22 H 0.092840 23 H 0.092844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026746 2 C -0.024455 3 C -0.024454 4 C -0.026745 5 C 0.051374 6 C 0.051376 13 C 0.044443 15 C 0.044441 17 C 0.315165 18 C 0.315164 19 O -0.230750 20 O -0.230751 21 O -0.258064 APT charges: 1 1 C -0.153974 2 C -0.151369 3 C -0.151368 4 C -0.153974 5 C -0.137218 6 C -0.137220 7 H 0.126914 8 H 0.095752 9 H 0.127229 10 H 0.095752 11 H 0.127229 12 H 0.126914 13 C -0.146609 14 H 0.191052 15 C -0.146611 16 H 0.191052 17 C 0.315165 18 C 0.315164 19 O -0.230750 20 O -0.230751 21 O -0.258064 22 H 0.092840 23 H 0.092844 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026746 2 C -0.024455 3 C -0.024454 4 C -0.026745 5 C 0.051374 6 C 0.051376 13 C 0.044443 15 C 0.044441 17 C 0.315165 18 C 0.315164 19 O -0.230750 20 O -0.230751 21 O -0.258064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1368 Y= 0.0017 Z= -3.3675 Tot= 3.9883 N-N= 4.487811930254D+02 E-N=-8.000840925026D+02 KE=-4.673600531541D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.542 -0.050 113.753 24.326 0.049 62.784 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 -0.000455817 0.000006058 0.000231146 2 6 -0.000678941 -0.000004366 0.000371738 3 6 -0.000678955 0.000003234 0.000371769 4 6 -0.000455800 -0.000006794 0.000231157 5 6 -0.000189825 0.000003163 0.000066055 6 6 -0.000189892 -0.000003423 0.000066100 7 1 -0.000070657 0.000001172 0.000043869 8 1 0.000005384 0.000001019 0.000010335 9 1 -0.000037896 -0.000000476 0.000019601 10 1 0.000005407 -0.000001026 0.000010325 11 1 -0.000037897 0.000000415 0.000019597 12 1 -0.000070659 -0.000001299 0.000043874 13 6 0.001116091 -0.000011500 -0.000579503 14 1 0.000144754 0.000013913 -0.000052600 15 6 0.001116060 0.000013288 -0.000579472 16 1 0.000144761 -0.000013715 -0.000052620 17 6 0.000300108 0.000007424 -0.000160618 18 6 0.000300085 -0.000006920 -0.000160612 19 8 0.000019317 -0.000026193 0.000006101 20 8 0.000019357 0.000026216 0.000006104 21 8 -0.000263571 -0.000000187 0.000119231 22 1 -0.000020706 -0.000001390 -0.000015798 23 1 -0.000020708 0.000001388 -0.000015777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116091 RMS 0.000278440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 45 Maximum DWI gradient std dev = 0.011404961 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 11.67327 # OF POINTS ALONG THE PATH = 44 # 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 -1.975767 -1.410076 0.451815 2 6 0 -2.570473 -0.724685 -0.537431 3 6 0 -2.571090 0.723399 -0.536232 4 6 0 -1.976936 1.407659 0.454128 5 6 0 -1.275606 0.759037 1.587114 6 6 0 -1.275043 -0.762734 1.585907 7 1 0 -3.085804 -1.231353 -1.366743 8 1 0 -1.738957 -1.132694 2.541682 9 1 0 -1.982466 2.509041 0.474544 10 1 0 -1.739676 1.127134 2.543531 11 1 0 -1.980362 -2.511495 0.470410 12 1 0 -3.086879 1.231000 -1.364689 13 6 0 0.902599 -0.672845 -1.602171 14 1 0 0.481417 -1.378056 -2.319284 15 6 0 0.902058 0.676126 -1.601146 16 1 0 0.480311 1.382087 -2.317188 17 6 0 1.611316 -1.135794 -0.367561 18 6 0 1.610406 1.137768 -0.365836 19 8 0 1.879382 2.222768 0.115398 20 8 0 1.881157 -2.221308 0.112027 21 8 0 2.028359 0.000606 0.355371 22 1 0 -0.208325 1.124289 1.590092 23 1 0 -0.207493 -1.127197 1.588434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342402 0.000000 3 C 2.425358 1.448084 0.000000 4 C 2.817737 2.425359 1.342402 0.000000 5 C 2.546406 2.896860 2.487598 1.481969 0.000000 6 C 1.481969 2.487599 2.896861 2.546406 1.521771 7 H 2.138055 1.100017 2.185345 3.392572 3.995465 8 H 2.121453 3.215404 3.689320 3.296651 2.168995 9 H 3.919189 3.439016 2.134634 1.101585 2.190885 10 H 3.296733 3.689415 3.215461 2.121460 1.124985 11 H 1.101585 2.134635 3.439016 3.919190 3.527051 12 H 3.392571 2.185345 1.100017 2.138055 3.495225 13 C 3.612113 3.632986 3.892587 4.104703 4.119029 14 H 3.703751 3.593873 4.112564 4.636326 4.786882 15 C 4.104725 3.892587 3.633047 3.612188 3.861877 16 H 4.636364 4.112579 3.593984 3.703905 4.326085 17 C 3.689684 4.205380 4.580127 4.474358 3.968054 18 C 4.474450 4.580166 4.205430 3.689744 3.505212 19 O 5.307815 5.377254 4.741247 3.956050 3.776559 20 O 3.955934 4.741169 5.377178 5.307666 4.585138 21 O 4.246452 4.740506 4.740498 4.246404 3.606743 22 H 3.292801 3.677608 3.203845 2.121013 1.128054 23 H 2.121018 3.203903 3.677703 3.292883 2.167659 6 7 8 9 10 6 C 0.000000 7 H 3.495226 0.000000 8 H 1.124986 4.135156 0.000000 9 H 3.527051 4.312568 4.194591 0.000000 10 H 2.168992 4.760753 2.259828 2.499865 0.000000 11 H 2.190885 2.497178 2.499908 5.020539 4.194685 12 H 3.995465 2.462354 4.760638 2.497178 4.135206 13 C 3.861870 4.034193 4.935665 4.770822 5.235302 14 H 4.326002 3.695121 5.349697 5.383838 5.903914 15 C 4.119150 4.426789 5.235438 3.998568 4.935638 16 H 4.787032 4.522233 5.904057 3.889610 5.349761 17 C 3.505179 4.803168 4.437120 5.187411 4.982414 18 C 3.968252 5.354338 4.982659 3.936415 4.437069 19 O 4.585413 6.227420 5.498941 3.889062 4.493754 20 O 3.776422 5.276123 4.493721 6.118432 5.498610 21 O 3.606851 5.535166 4.500777 4.732143 4.500578 22 H 2.167662 4.750980 2.888309 2.511884 1.803910 23 H 1.128053 4.126572 1.803911 4.196845 2.888218 11 12 13 14 15 11 H 0.000000 12 H 4.312567 0.000000 13 C 3.998461 4.426845 0.000000 14 H 3.889400 4.522296 1.090398 0.000000 15 C 4.770809 4.034280 1.348971 2.216376 0.000000 16 H 5.383828 3.695257 2.216376 2.760144 1.090398 17 C 3.936356 5.354345 1.496951 2.268168 2.303874 18 C 5.187489 4.803216 2.303873 3.379341 1.496951 19 O 6.118570 5.276174 3.505527 4.565951 2.508742 20 O 3.888956 6.227399 2.508742 2.929440 3.505527 21 O 4.732202 5.535173 2.356447 3.383418 2.356447 22 H 4.196753 4.126523 3.828104 4.692621 3.408490 23 H 2.511837 4.751094 3.408621 3.975901 3.828380 16 17 18 19 20 16 H 0.000000 17 C 3.379341 0.000000 18 C 2.268168 2.273563 0.000000 19 O 2.929440 3.403681 1.217029 0.000000 20 O 4.565952 1.217029 3.403682 4.444077 0.000000 21 O 3.383418 1.409951 1.409951 2.240041 2.240041 22 H 3.975867 3.500211 2.670883 2.782067 4.212319 23 H 4.692916 2.670965 3.500570 4.212736 2.781962 21 22 23 21 O 0.000000 22 H 2.791050 0.000000 23 H 2.791311 2.251487 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): 1.1011257 0.6662697 0.5634148 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 448.3870521128 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= 0.000042 0.000000 -0.000063 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) = -0.933186624814E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.02D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=8.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=2.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.61D-07 Max=4.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.05D-08 Max=7.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.46D-08 Max=1.18D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.08D-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 -- -1.55907 -1.46178 -1.42604 -1.39154 -1.27727 Alpha occ. eigenvalues -- -1.16752 -1.16631 -0.98771 -0.88638 -0.84749 Alpha occ. eigenvalues -- -0.83945 -0.83802 -0.69162 -0.65753 -0.65108 Alpha occ. eigenvalues -- -0.64503 -0.61535 -0.61023 -0.57789 -0.57001 Alpha occ. eigenvalues -- -0.56548 -0.56250 -0.55893 -0.52143 -0.49723 Alpha occ. eigenvalues -- -0.47469 -0.46265 -0.44971 -0.44094 -0.43942 Alpha occ. eigenvalues -- -0.43786 -0.42751 -0.42634 -0.32970 Alpha virt. eigenvalues -- -0.05509 0.00719 0.03754 0.03851 0.04737 Alpha virt. eigenvalues -- 0.06701 0.07250 0.08485 0.12437 0.13042 Alpha virt. eigenvalues -- 0.13362 0.13443 0.13813 0.14136 0.14869 Alpha virt. eigenvalues -- 0.15400 0.15578 0.16698 0.17180 0.17537 Alpha virt. eigenvalues -- 0.17918 0.18198 0.18600 0.20541 0.20550 Alpha virt. eigenvalues -- 0.21019 0.21286 0.21666 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153990 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151214 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151213 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153990 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137124 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137125 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 0.873140 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.904374 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872887 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.904373 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872888 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873139 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 4.146681 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808947 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146682 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808947 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684839 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684840 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 6.230635 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.230636 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258026 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.907157 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.907153 Mulliken charges: 1 1 C -0.153990 2 C -0.151214 3 C -0.151213 4 C -0.153990 5 C -0.137124 6 C -0.137125 7 H 0.126860 8 H 0.095626 9 H 0.127113 10 H 0.095627 11 H 0.127112 12 H 0.126861 13 C -0.146681 14 H 0.191053 15 C -0.146682 16 H 0.191053 17 C 0.315161 18 C 0.315160 19 O -0.230635 20 O -0.230636 21 O -0.258026 22 H 0.092843 23 H 0.092847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026878 2 C -0.024354 3 C -0.024353 4 C -0.026877 5 C 0.051346 6 C 0.051348 13 C 0.044372 15 C 0.044370 17 C 0.315161 18 C 0.315160 19 O -0.230635 20 O -0.230636 21 O -0.258026 APT charges: 1 1 C -0.153990 2 C -0.151214 3 C -0.151213 4 C -0.153990 5 C -0.137124 6 C -0.137125 7 H 0.126860 8 H 0.095626 9 H 0.127113 10 H 0.095627 11 H 0.127112 12 H 0.126861 13 C -0.146681 14 H 0.191053 15 C -0.146682 16 H 0.191053 17 C 0.315161 18 C 0.315160 19 O -0.230635 20 O -0.230636 21 O -0.258026 22 H 0.092843 23 H 0.092847 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026878 2 C -0.024354 3 C -0.024353 4 C -0.026877 5 C 0.051346 6 C 0.051348 13 C 0.044372 15 C 0.044370 17 C 0.315161 18 C 0.315160 19 O -0.230635 20 O -0.230636 21 O -0.258026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0868 Y= 0.0017 Z= -3.3962 Tot= 3.9861 N-N= 4.483870521128D+02 E-N=-7.993090399041D+02 KE=-4.672828424750D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.431 -0.050 113.750 24.280 0.049 62.866 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 -0.000421438 0.000006719 0.000212528 2 6 -0.000640874 -0.000004861 0.000353257 3 6 -0.000640891 0.000003791 0.000353291 4 6 -0.000421419 -0.000007397 0.000212538 5 6 -0.000162348 0.000003468 0.000050421 6 6 -0.000162413 -0.000003679 0.000050464 7 1 -0.000066982 0.000001294 0.000042542 8 1 0.000007377 0.000001113 0.000008331 9 1 -0.000034881 -0.000000514 0.000017988 10 1 0.000007400 -0.000001117 0.000008319 11 1 -0.000034881 0.000000458 0.000017984 12 1 -0.000066984 -0.000001416 0.000042547 13 6 0.001053239 -0.000011592 -0.000532629 14 1 0.000137371 0.000014012 -0.000046603 15 6 0.001053215 0.000013255 -0.000532603 16 1 0.000137378 -0.000013828 -0.000046624 17 6 0.000275837 0.000007180 -0.000148897 18 6 0.000275821 -0.000006718 -0.000148892 19 8 0.000003650 -0.000026802 0.000006832 20 8 0.000003690 0.000026811 0.000006838 21 8 -0.000264153 -0.000000177 0.000105380 22 1 -0.000018858 -0.000001425 -0.000016516 23 1 -0.000018858 0.000001426 -0.000016498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053239 RMS 0.000260978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 47 Maximum DWI gradient std dev = 0.012363981 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 11.93859 # OF POINTS ALONG THE PATH = 45 # 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 -1.983123 -1.410072 0.455547 2 6 0 -2.581848 -0.724688 -0.531259 3 6 0 -2.582465 0.723384 -0.530060 4 6 0 -1.984292 1.407643 0.457861 5 6 0 -1.278303 0.759033 1.587938 6 6 0 -1.277742 -0.762733 1.586732 7 1 0 -3.100450 -1.231354 -1.358526 8 1 0 -1.737673 -1.132696 2.544429 9 1 0 -1.989722 2.509017 0.478269 10 1 0 -1.738389 1.127134 2.546277 11 1 0 -1.987618 -2.511483 0.474134 12 1 0 -3.101527 1.230976 -1.356470 13 6 0 0.920829 -0.672823 -1.612109 14 1 0 0.507579 -1.378064 -2.333800 15 6 0 0.920288 0.676134 -1.611085 16 1 0 0.506472 1.382139 -2.331704 17 6 0 1.616256 -1.135787 -0.369948 18 6 0 1.615346 1.137768 -0.368222 19 8 0 1.879452 2.222753 0.115711 20 8 0 1.881228 -2.221293 0.112339 21 8 0 2.025243 0.000603 0.357573 22 1 0 -0.210989 1.124221 1.586482 23 1 0 -0.210158 -1.127126 1.584828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342389 0.000000 3 C 2.425338 1.448072 0.000000 4 C 2.817716 2.425338 1.342389 0.000000 5 C 2.546389 2.896835 2.487574 1.481954 0.000000 6 C 1.481954 2.487574 2.896835 2.546389 1.521767 7 H 2.138042 1.100013 2.185329 3.392547 3.995436 8 H 2.121464 3.215424 3.689334 3.296651 2.168994 9 H 3.919160 3.438984 2.134610 1.101577 2.190873 10 H 3.296735 3.689430 3.215483 2.121470 1.124985 11 H 1.101577 2.134610 3.438983 3.919161 3.527033 12 H 3.392546 2.185329 1.100013 2.138042 3.495199 13 C 3.640284 3.666016 3.923428 4.129508 4.138441 14 H 3.739663 3.636016 4.149450 4.665078 4.810051 15 C 4.129529 3.923427 3.666077 3.640360 3.882579 16 H 4.665114 4.149463 3.636126 3.739817 4.351698 17 C 3.702999 4.221267 4.594715 4.485336 3.975190 18 C 4.485427 4.594753 4.221317 3.703058 3.513290 19 O 5.313416 5.386017 4.751193 3.963582 3.779067 20 O 3.963468 4.751115 5.385940 5.313267 4.587197 21 O 4.250482 4.747774 4.747766 4.250434 3.605889 22 H 3.292736 3.677535 3.203798 2.121018 1.128062 23 H 2.121023 3.203856 3.677632 3.292820 2.167612 6 7 8 9 10 6 C 0.000000 7 H 3.495199 0.000000 8 H 1.124985 4.135208 0.000000 9 H 3.527032 4.312529 4.194594 0.000000 10 H 2.168991 4.760794 2.259831 2.499885 0.000000 11 H 2.190873 2.497152 2.499929 5.020502 4.194690 12 H 3.995436 2.462331 4.760678 2.497152 4.135259 13 C 3.882574 4.067794 4.955393 4.792191 5.253899 14 H 4.351618 3.740396 5.375731 5.408664 5.927524 15 C 4.138563 4.457424 5.254038 4.024054 4.955362 16 H 4.810202 4.559310 5.927669 3.923874 5.375791 17 C 3.513259 4.820139 4.443247 5.196839 4.987867 18 C 3.975388 5.369560 4.988114 3.948846 4.443192 19 O 4.587473 6.237279 5.499209 3.896653 4.494085 20 O 3.778931 5.287773 4.494057 6.123234 5.498877 21 O 3.605999 5.543956 4.497360 4.735679 4.497157 22 H 2.167616 4.750873 2.888269 2.511909 1.803930 23 H 1.128061 4.126498 1.803932 4.196768 2.888177 11 12 13 14 15 11 H 0.000000 12 H 4.312529 0.000000 13 C 4.023946 4.457482 0.000000 14 H 3.923664 4.559376 1.090403 0.000000 15 C 4.792176 4.067882 1.348958 2.216388 0.000000 16 H 5.408651 3.740533 2.216388 2.760204 1.090403 17 C 3.948787 5.369568 1.496970 2.268167 2.303877 18 C 5.196916 4.820187 2.303877 3.379357 1.496970 19 O 6.123372 5.287824 3.505522 4.565964 2.508754 20 O 3.896546 6.237260 2.508755 2.929428 3.505522 21 O 4.735738 5.543964 2.356456 3.383419 2.356456 22 H 4.196674 4.126448 3.839448 4.705994 3.421257 23 H 2.511862 4.750989 3.421393 3.991712 3.839728 16 17 18 19 20 16 H 0.000000 17 C 3.379357 0.000000 18 C 2.268166 2.273555 0.000000 19 O 2.929428 3.403663 1.217019 0.000000 20 O 4.565964 1.217020 3.403663 4.444048 0.000000 21 O 3.383419 1.409943 1.409943 2.240023 2.240023 22 H 3.991673 3.503437 2.675173 2.782065 4.212236 23 H 4.706293 2.675259 3.503800 4.212655 2.781963 21 22 23 21 O 0.000000 22 H 2.788094 0.000000 23 H 2.788359 2.251348 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): 1.1001671 0.6623671 0.5608752 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 448.0038563499 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= 0.000057 0.000000 -0.000068 Rot= 1.000000 0.000000 0.000001 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) = -0.934892682188E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=8.13D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.74D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=8.01D-08 Max=7.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.11D-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 -- -1.55913 -1.46186 -1.42577 -1.39163 -1.27741 Alpha occ. eigenvalues -- -1.16725 -1.16604 -0.98781 -0.88610 -0.84759 Alpha occ. eigenvalues -- -0.83919 -0.83813 -0.69170 -0.65752 -0.65117 Alpha occ. eigenvalues -- -0.64479 -0.61509 -0.61032 -0.57769 -0.57014 Alpha occ. eigenvalues -- -0.56558 -0.56256 -0.55866 -0.52118 -0.49697 Alpha occ. eigenvalues -- -0.47476 -0.46241 -0.44979 -0.44102 -0.43923 Alpha occ. eigenvalues -- -0.43760 -0.42751 -0.42616 -0.32942 Alpha virt. eigenvalues -- -0.05521 0.00747 0.03747 0.03841 0.04727 Alpha virt. eigenvalues -- 0.06690 0.07279 0.08475 0.12422 0.13029 Alpha virt. eigenvalues -- 0.13387 0.13470 0.13800 0.14162 0.14895 Alpha virt. eigenvalues -- 0.15425 0.15605 0.16723 0.17206 0.17562 Alpha virt. eigenvalues -- 0.17910 0.18225 0.18626 0.20569 0.20577 Alpha virt. eigenvalues -- 0.21012 0.21279 0.21694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154004 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151062 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151061 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154004 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137034 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137035 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 0.873191 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.904496 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.904496 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.873001 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873191 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 4.146756 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808945 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146757 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808945 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684841 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684842 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 6.230523 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.230524 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.257991 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.907151 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.907147 Mulliken charges: 1 1 C -0.154004 2 C -0.151062 3 C -0.151061 4 C -0.154004 5 C -0.137034 6 C -0.137035 7 H 0.126809 8 H 0.095504 9 H 0.126999 10 H 0.095504 11 H 0.126999 12 H 0.126809 13 C -0.146756 14 H 0.191055 15 C -0.146757 16 H 0.191055 17 C 0.315159 18 C 0.315158 19 O -0.230523 20 O -0.230524 21 O -0.257991 22 H 0.092849 23 H 0.092853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027006 2 C -0.024253 3 C -0.024252 4 C -0.027005 5 C 0.051320 6 C 0.051322 13 C 0.044299 15 C 0.044297 17 C 0.315159 18 C 0.315158 19 O -0.230523 20 O -0.230524 21 O -0.257991 APT charges: 1 1 C -0.154004 2 C -0.151062 3 C -0.151061 4 C -0.154004 5 C -0.137034 6 C -0.137035 7 H 0.126809 8 H 0.095504 9 H 0.126999 10 H 0.095504 11 H 0.126999 12 H 0.126809 13 C -0.146756 14 H 0.191055 15 C -0.146757 16 H 0.191055 17 C 0.315159 18 C 0.315158 19 O -0.230523 20 O -0.230524 21 O -0.257991 22 H 0.092849 23 H 0.092853 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027006 2 C -0.024253 3 C -0.024252 4 C -0.027005 5 C 0.051320 6 C 0.051322 13 C 0.044299 15 C 0.044297 17 C 0.315159 18 C 0.315158 19 O -0.230523 20 O -0.230524 21 O -0.257991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0363 Y= 0.0017 Z= -3.4245 Tot= 3.9842 N-N= 4.480038563499D+02 E-N=-7.985556146840D+02 KE=-4.672078011621D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.328 -0.050 113.747 24.230 0.049 62.941 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 -0.000388891 0.000007406 0.000194999 2 6 -0.000603486 -0.000005365 0.000335251 3 6 -0.000603500 0.000004354 0.000335284 4 6 -0.000388879 -0.000008028 0.000195013 5 6 -0.000137309 0.000003781 0.000036236 6 6 -0.000137369 -0.000003950 0.000036277 7 1 -0.000063291 0.000001423 0.000041231 8 1 0.000009143 0.000001212 0.000006413 9 1 -0.000032047 -0.000000556 0.000016483 10 1 0.000009164 -0.000001210 0.000006401 11 1 -0.000032047 0.000000504 0.000016479 12 1 -0.000063292 -0.000001540 0.000041235 13 6 0.000992262 -0.000011701 -0.000487989 14 1 0.000130219 0.000014125 -0.000040872 15 6 0.000992237 0.000013247 -0.000487962 16 1 0.000130227 -0.000013957 -0.000040894 17 6 0.000252819 0.000006918 -0.000137852 18 6 0.000252800 -0.000006491 -0.000137850 19 8 -0.000010505 -0.000027445 0.000007190 20 8 -0.000010471 0.000027437 0.000007203 21 8 -0.000263309 -0.000000168 0.000091861 22 1 -0.000017238 -0.000001466 -0.000017077 23 1 -0.000017237 0.000001470 -0.000017059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992262 RMS 0.000244255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.013434188 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 12.20392 # OF POINTS ALONG THE PATH = 46 # 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 -1.990366 -1.410068 0.459213 2 6 0 -2.593298 -0.724692 -0.525019 3 6 0 -2.593915 0.723368 -0.523819 4 6 0 -1.991535 1.407627 0.461527 5 6 0 -1.280718 0.759030 1.588562 6 6 0 -1.280158 -0.762733 1.587357 7 1 0 -3.115312 -1.231356 -1.350133 8 1 0 -1.735951 -1.132696 2.547030 9 1 0 -1.996842 2.508994 0.481916 10 1 0 -1.736662 1.127133 2.548877 11 1 0 -1.994739 -2.511471 0.477779 12 1 0 -3.116389 1.230954 -1.348076 13 6 0 0.939148 -0.672802 -1.621913 14 1 0 0.533918 -1.378070 -2.348118 15 6 0 0.938607 0.676143 -1.620888 16 1 0 0.532811 1.382188 -2.346021 17 6 0 1.621100 -1.135780 -0.372288 18 6 0 1.620190 1.137768 -0.370562 19 8 0 1.879333 2.222739 0.116057 20 8 0 1.881109 -2.221280 0.112685 21 8 0 2.021934 0.000600 0.359759 22 1 0 -0.213389 1.124155 1.582514 23 1 0 -0.212559 -1.127058 1.580864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342378 0.000000 3 C 2.425319 1.448061 0.000000 4 C 2.817696 2.425319 1.342378 0.000000 5 C 2.546373 2.896811 2.487551 1.481940 0.000000 6 C 1.481940 2.487552 2.896812 2.546373 1.521764 7 H 2.138030 1.100010 2.185314 3.392524 3.995410 8 H 2.121472 3.215430 3.689335 3.296648 2.168992 9 H 3.919133 3.438953 2.134586 1.101568 2.190861 10 H 3.296734 3.689433 3.215489 2.121478 1.124985 11 H 1.101568 2.134586 3.438953 3.919133 3.527016 12 H 3.392523 2.185314 1.100010 2.138030 3.495174 13 C 3.668337 3.699195 3.954446 4.154252 4.157535 14 H 3.775465 3.678325 4.186580 4.693839 4.832965 15 C 4.154273 3.954443 3.699257 3.668413 3.902928 16 H 4.693874 4.186591 3.678434 3.775618 4.377003 17 C 3.716089 4.237154 4.609311 4.496143 3.981932 18 C 4.496233 4.609348 4.237204 3.716148 3.520920 19 O 5.318798 5.394696 4.761040 3.970815 3.781089 20 O 3.970701 4.760962 5.394621 5.318650 4.588858 21 O 4.254225 4.754918 4.754910 4.254177 3.604537 22 H 3.292679 3.677485 3.203775 2.121031 1.128071 23 H 2.121036 3.203834 3.677584 3.292764 2.167568 6 7 8 9 10 6 C 0.000000 7 H 3.495174 0.000000 8 H 1.124986 4.135244 0.000000 9 H 3.527015 4.312493 4.194600 0.000000 10 H 2.168989 4.760822 2.259831 2.499913 0.000000 11 H 2.190861 2.497127 2.499957 5.020467 4.194698 12 H 3.995410 2.462311 4.760704 2.497127 4.135296 13 C 3.902924 4.101768 4.974710 4.813519 5.272117 14 H 4.376925 3.786077 5.401387 5.433517 5.950810 15 C 4.157658 4.488444 5.272258 4.049443 4.974676 16 H 4.833115 4.596869 5.950956 3.958038 5.401444 17 C 3.520890 4.837243 4.448845 5.206107 4.992850 18 C 3.982131 5.384913 4.993099 3.961048 4.448786 19 O 4.589134 6.247157 5.498987 3.903912 4.493816 20 O 3.780956 5.299435 4.493793 6.127833 5.498652 21 O 3.604648 5.552724 4.493352 4.738937 4.493146 22 H 2.167571 4.750790 2.888228 2.511932 1.803947 23 H 1.128070 4.126451 1.803949 4.196692 2.888134 11 12 13 14 15 11 H 0.000000 12 H 4.312492 0.000000 13 C 4.049333 4.488503 0.000000 14 H 3.957827 4.596937 1.090408 0.000000 15 C 4.813503 4.101858 1.348946 2.216400 0.000000 16 H 5.433501 3.786215 2.216400 2.760260 1.090408 17 C 3.960989 5.384923 1.496987 2.268166 2.303880 18 C 5.206183 4.837293 2.303880 3.379373 1.496986 19 O 6.127970 5.299487 3.505517 4.565975 2.508765 20 O 3.903806 6.247138 2.508765 2.929416 3.505517 21 O 4.738997 5.552733 2.356463 3.383419 2.356463 22 H 4.196596 4.126400 3.850422 4.719054 3.433598 23 H 2.511884 4.750909 3.433738 4.007135 3.850706 16 17 18 19 20 16 H 0.000000 17 C 3.379373 0.000000 18 C 2.268166 2.273549 0.000000 19 O 2.929416 3.403647 1.217011 0.000000 20 O 4.565975 1.217011 3.403647 4.444021 0.000000 21 O 3.383419 1.409936 1.409936 2.240007 2.240006 22 H 4.007092 3.506267 2.678937 2.781523 4.211800 23 H 4.719356 2.679027 3.506632 4.212221 2.781424 21 22 23 21 O 0.000000 22 H 2.784632 0.000000 23 H 2.784900 2.251213 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): 1.0992866 0.6585578 0.5583729 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 447.6317601026 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= 0.000073 0.000000 -0.000073 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) = -0.936488723437E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.13D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.18D-05 Max=8.25D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.57D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.97D-08 Max=7.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.44D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.13D-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 -- -1.55919 -1.46194 -1.42551 -1.39171 -1.27753 Alpha occ. eigenvalues -- -1.16698 -1.16578 -0.98790 -0.88583 -0.84768 Alpha occ. eigenvalues -- -0.83893 -0.83824 -0.69178 -0.65752 -0.65125 Alpha occ. eigenvalues -- -0.64455 -0.61484 -0.61042 -0.57748 -0.57026 Alpha occ. eigenvalues -- -0.56569 -0.56261 -0.55839 -0.52092 -0.49670 Alpha occ. eigenvalues -- -0.47483 -0.46216 -0.44987 -0.44109 -0.43907 Alpha occ. eigenvalues -- -0.43734 -0.42750 -0.42596 -0.32915 Alpha virt. eigenvalues -- -0.05532 0.00774 0.03740 0.03831 0.04718 Alpha virt. eigenvalues -- 0.06680 0.07308 0.08465 0.12408 0.13016 Alpha virt. eigenvalues -- 0.13412 0.13496 0.13788 0.14188 0.14922 Alpha virt. eigenvalues -- 0.15449 0.15633 0.16749 0.17232 0.17587 Alpha virt. eigenvalues -- 0.17902 0.18251 0.18653 0.20596 0.20604 Alpha virt. eigenvalues -- 0.21005 0.21271 0.21721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154017 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150913 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150912 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154017 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136948 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136949 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 0.873241 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.904615 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873112 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.904615 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.873113 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873240 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 4.146833 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808942 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146834 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808942 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684842 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684843 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 6.230415 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.230416 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.257959 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.907142 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.907138 Mulliken charges: 1 1 C -0.154017 2 C -0.150913 3 C -0.150912 4 C -0.154017 5 C -0.136948 6 C -0.136949 7 H 0.126759 8 H 0.095385 9 H 0.126888 10 H 0.095385 11 H 0.126887 12 H 0.126760 13 C -0.146833 14 H 0.191058 15 C -0.146834 16 H 0.191058 17 C 0.315158 18 C 0.315157 19 O -0.230415 20 O -0.230416 21 O -0.257959 22 H 0.092858 23 H 0.092862 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027130 2 C -0.024153 3 C -0.024152 4 C -0.027129 5 C 0.051295 6 C 0.051297 13 C 0.044225 15 C 0.044223 17 C 0.315158 18 C 0.315157 19 O -0.230415 20 O -0.230416 21 O -0.257959 APT charges: 1 1 C -0.154017 2 C -0.150913 3 C -0.150912 4 C -0.154017 5 C -0.136948 6 C -0.136949 7 H 0.126759 8 H 0.095385 9 H 0.126888 10 H 0.095385 11 H 0.126887 12 H 0.126760 13 C -0.146833 14 H 0.191058 15 C -0.146834 16 H 0.191058 17 C 0.315158 18 C 0.315157 19 O -0.230415 20 O -0.230416 21 O -0.257959 22 H 0.092858 23 H 0.092862 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027130 2 C -0.024153 3 C -0.024152 4 C -0.027129 5 C 0.051295 6 C 0.051297 13 C 0.044225 15 C 0.044223 17 C 0.315158 18 C 0.315157 19 O -0.230415 20 O -0.230416 21 O -0.257959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9852 Y= 0.0018 Z= -3.4526 Tot= 3.9826 N-N= 4.476317601026D+02 E-N=-7.978241240771D+02 KE=-4.671349606686D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.236 -0.050 113.745 24.175 0.049 63.010 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 -0.000358208 0.000008115 0.000178564 2 6 -0.000567055 -0.000005863 0.000317843 3 6 -0.000567071 0.000004911 0.000317878 4 6 -0.000358195 -0.000008685 0.000178577 5 6 -0.000114592 0.000004108 0.000023418 6 6 -0.000114649 -0.000004236 0.000023456 7 1 -0.000059627 0.000001559 0.000039956 8 1 0.000010694 0.000001311 0.000004578 9 1 -0.000029399 -0.000000601 0.000015084 10 1 0.000010716 -0.000001306 0.000004566 11 1 -0.000029398 0.000000554 0.000015079 12 1 -0.000059628 -0.000001671 0.000039961 13 6 0.000933494 -0.000011829 -0.000445713 14 1 0.000123332 0.000014254 -0.000035419 15 6 0.000933473 0.000013261 -0.000445687 16 1 0.000123341 -0.000014101 -0.000035441 17 6 0.000231090 0.000006639 -0.000127510 18 6 0.000231076 -0.000006247 -0.000127510 19 8 -0.000023224 -0.000028111 0.000007233 20 8 -0.000023191 0.000028092 0.000007250 21 8 -0.000261310 -0.000000160 0.000078799 22 1 -0.000015835 -0.000001517 -0.000017490 23 1 -0.000015834 0.000001523 -0.000017472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000933494 RMS 0.000228336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 47 Maximum DWI gradient std dev = 0.014626150 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 12.46925 # OF POINTS ALONG THE PATH = 47 # 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 -1.997494 -1.410064 0.462811 2 6 0 -2.604814 -0.724696 -0.518710 3 6 0 -2.605431 0.723354 -0.517510 4 6 0 -1.998663 1.407612 0.465126 5 6 0 -1.282848 0.759027 1.588982 6 6 0 -1.282289 -0.762732 1.587778 7 1 0 -3.130379 -1.231359 -1.341563 8 1 0 -1.733787 -1.132695 2.549481 9 1 0 -2.003827 2.508972 0.485485 10 1 0 -1.734493 1.127132 2.551327 11 1 0 -2.001722 -2.511460 0.481347 12 1 0 -3.131457 1.230931 -1.339505 13 6 0 0.957554 -0.672783 -1.631575 14 1 0 0.560433 -1.378075 -2.362231 15 6 0 0.957012 0.676153 -1.630551 16 1 0 0.559325 1.382236 -2.360134 17 6 0 1.625845 -1.135774 -0.374579 18 6 0 1.624935 1.137770 -0.372853 19 8 0 1.879018 2.222727 0.116436 20 8 0 1.880796 -2.221268 0.113064 21 8 0 2.018431 0.000597 0.361926 22 1 0 -0.215526 1.124092 1.578185 23 1 0 -0.214697 -1.126991 1.576538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342367 0.000000 3 C 2.425302 1.448051 0.000000 4 C 2.817677 2.425302 1.342367 0.000000 5 C 2.546357 2.896790 2.487531 1.481927 0.000000 6 C 1.481927 2.487531 2.896791 2.546357 1.521760 7 H 2.138020 1.100006 2.185300 3.392503 3.995385 8 H 2.121477 3.215423 3.689324 3.296643 2.168989 9 H 3.919107 3.438925 2.134563 1.101560 2.190850 10 H 3.296730 3.689425 3.215483 2.121484 1.124985 11 H 1.101560 2.134563 3.438925 3.919107 3.526999 12 H 3.392502 2.185300 1.100006 2.138020 3.495152 13 C 3.696261 3.732509 3.985624 4.178925 4.176299 14 H 3.811152 3.720787 4.223943 4.722602 4.855613 15 C 4.178944 3.985621 3.732572 3.696337 3.922912 16 H 4.722635 4.223953 3.720897 3.811304 4.401989 17 C 3.728947 4.253026 4.623904 4.506770 3.988275 18 C 4.506860 4.623940 4.253076 3.729006 3.528094 19 O 5.323955 5.403282 4.770775 3.977740 3.782620 20 O 3.977626 4.770698 5.403208 5.323807 4.590113 21 O 4.257675 4.761928 4.761920 4.257627 3.602684 22 H 3.292630 3.677455 3.203775 2.121052 1.128080 23 H 2.121057 3.203836 3.677556 3.292717 2.167525 6 7 8 9 10 6 C 0.000000 7 H 3.495152 0.000000 8 H 1.124986 4.135266 0.000000 9 H 3.526998 4.312459 4.194608 0.000000 10 H 2.168986 4.760837 2.259828 2.499946 0.000000 11 H 2.190850 2.497103 2.499991 5.020434 4.194708 12 H 3.995385 2.462292 4.760716 2.497103 4.135318 13 C 3.922910 4.136098 4.993602 4.834799 5.289942 14 H 4.401913 3.832151 5.426653 5.458392 5.973759 15 C 4.176422 4.519832 5.290084 4.074727 4.993565 16 H 4.855764 4.634899 5.973906 3.992096 5.426706 17 C 3.528066 4.854468 4.453904 5.215208 4.997354 18 C 3.988475 5.400387 4.997605 3.973015 4.453841 19 O 4.590390 6.257039 5.498265 3.910834 4.492938 20 O 3.782488 5.311095 4.492919 6.132223 5.497929 21 O 3.602796 5.561460 4.488751 4.741916 4.488541 22 H 2.167529 4.750731 2.888186 2.511952 1.803961 23 H 1.128079 4.126428 1.803963 4.196619 2.888089 11 12 13 14 15 11 H 0.000000 12 H 4.312458 0.000000 13 C 4.074616 4.519894 0.000000 14 H 3.991884 4.634969 1.090412 0.000000 15 C 4.834781 4.136190 1.348936 2.216412 0.000000 16 H 5.458374 3.832291 2.216412 2.760312 1.090412 17 C 3.972955 5.400398 1.497002 2.268165 2.303884 18 C 5.215283 4.854519 2.303884 3.379388 1.497001 19 O 6.132360 5.311147 3.505512 4.565986 2.508774 20 O 3.910728 6.257021 2.508775 2.929405 3.505512 21 O 4.741975 5.561469 2.356469 3.383419 2.356470 22 H 4.196521 4.126376 3.861015 4.731789 3.445501 23 H 2.511903 4.750852 3.445645 4.022160 3.861302 16 17 18 19 20 16 H 0.000000 17 C 3.379388 0.000000 18 C 2.268165 2.273544 0.000000 19 O 2.929405 3.403633 1.217002 0.000000 20 O 4.565986 1.217002 3.403633 4.443997 0.000000 21 O 3.383419 1.409930 1.409930 2.239991 2.239991 22 H 4.022112 3.508693 2.682169 2.780436 4.211007 23 H 4.732094 2.682263 3.509062 4.211431 2.780341 21 22 23 21 O 0.000000 22 H 2.780664 0.000000 23 H 2.780935 2.251083 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): 1.0984854 0.6548428 0.5559088 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 447.2709328570 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= 0.000089 0.000000 -0.000077 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) = -0.937980218202E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.61D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.80D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.55D-07 Max=4.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.92D-08 Max=7.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.15D-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 -- -1.55925 -1.46202 -1.42525 -1.39180 -1.27766 Alpha occ. eigenvalues -- -1.16671 -1.16552 -0.98800 -0.88556 -0.84778 Alpha occ. eigenvalues -- -0.83868 -0.83833 -0.69186 -0.65752 -0.65134 Alpha occ. eigenvalues -- -0.64432 -0.61458 -0.61051 -0.57727 -0.57039 Alpha occ. eigenvalues -- -0.56579 -0.56267 -0.55813 -0.52067 -0.49644 Alpha occ. eigenvalues -- -0.47490 -0.46192 -0.44995 -0.44116 -0.43894 Alpha occ. eigenvalues -- -0.43708 -0.42748 -0.42573 -0.32888 Alpha virt. eigenvalues -- -0.05543 0.00802 0.03733 0.03821 0.04709 Alpha virt. eigenvalues -- 0.06669 0.07336 0.08455 0.12394 0.13004 Alpha virt. eigenvalues -- 0.13437 0.13523 0.13776 0.14214 0.14948 Alpha virt. eigenvalues -- 0.15474 0.15660 0.16774 0.17258 0.17612 Alpha virt. eigenvalues -- 0.17894 0.18277 0.18679 0.20623 0.20630 Alpha virt. eigenvalues -- 0.20998 0.21264 0.21748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154029 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150766 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150766 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154028 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136866 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136868 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 0.873288 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.904731 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873221 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.904731 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.873221 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873288 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 4.146912 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808938 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146913 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808938 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684842 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684843 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 6.230311 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.230312 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.257931 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.907131 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.907127 Mulliken charges: 1 1 C -0.154029 2 C -0.150766 3 C -0.150766 4 C -0.154028 5 C -0.136866 6 C -0.136868 7 H 0.126712 8 H 0.095269 9 H 0.126779 10 H 0.095269 11 H 0.126779 12 H 0.126712 13 C -0.146912 14 H 0.191062 15 C -0.146913 16 H 0.191062 17 C 0.315158 18 C 0.315157 19 O -0.230311 20 O -0.230312 21 O -0.257931 22 H 0.092869 23 H 0.092873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027250 2 C -0.024054 3 C -0.024053 4 C -0.027249 5 C 0.051272 6 C 0.051274 13 C 0.044150 15 C 0.044148 17 C 0.315158 18 C 0.315157 19 O -0.230311 20 O -0.230312 21 O -0.257931 APT charges: 1 1 C -0.154029 2 C -0.150766 3 C -0.150766 4 C -0.154028 5 C -0.136866 6 C -0.136868 7 H 0.126712 8 H 0.095269 9 H 0.126779 10 H 0.095269 11 H 0.126779 12 H 0.126712 13 C -0.146912 14 H 0.191062 15 C -0.146913 16 H 0.191062 17 C 0.315158 18 C 0.315157 19 O -0.230311 20 O -0.230312 21 O -0.257931 22 H 0.092869 23 H 0.092873 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027250 2 C -0.024054 3 C -0.024053 4 C -0.027249 5 C 0.051272 6 C 0.051274 13 C 0.044150 15 C 0.044148 17 C 0.315158 18 C 0.315157 19 O -0.230311 20 O -0.230312 21 O -0.257931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9337 Y= 0.0018 Z= -3.4803 Tot= 3.9814 N-N= 4.472709328570D+02 E-N=-7.971149055520D+02 KE=-4.670643556201D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.153 -0.050 113.743 24.116 0.048 63.072 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 -0.000329417 0.000008853 0.000163208 2 6 -0.000531816 -0.000006388 0.000301150 3 6 -0.000531834 0.000005492 0.000301187 4 6 -0.000329408 -0.000009375 0.000163223 5 6 -0.000094111 0.000004441 0.000011915 6 6 -0.000094162 -0.000004533 0.000011950 7 1 -0.000056009 0.000001702 0.000038727 8 1 0.000012043 0.000001414 0.000002828 9 1 -0.000026920 -0.000000650 0.000013781 10 1 0.000012064 -0.000001406 0.000002815 11 1 -0.000026920 0.000000606 0.000013776 12 1 -0.000056009 -0.000001809 0.000038732 13 6 0.000877216 -0.000011972 -0.000405897 14 1 0.000116736 0.000014398 -0.000030253 15 6 0.000877197 0.000013297 -0.000405873 16 1 0.000116744 -0.000014257 -0.000030275 17 6 0.000210696 0.000006349 -0.000117869 18 6 0.000210683 -0.000005990 -0.000117871 19 8 -0.000034570 -0.000028802 0.000006976 20 8 -0.000034542 0.000028771 0.000006998 21 8 -0.000258380 -0.000000150 0.000066287 22 1 -0.000014642 -0.000001573 -0.000017767 23 1 -0.000014639 0.000001582 -0.000017749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877216 RMS 0.000213269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 61 Maximum DWI gradient std dev = 0.015949894 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 12.73458 # OF POINTS ALONG THE PATH = 48 # 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 -2.004503 -1.410061 0.466342 2 6 0 -2.616386 -0.724701 -0.512333 3 6 0 -2.617004 0.723339 -0.511132 4 6 0 -2.005672 1.407598 0.468657 5 6 0 -1.284692 0.759024 1.589197 6 6 0 -1.284134 -0.762732 1.587994 7 1 0 -3.145639 -1.231364 -1.332815 8 1 0 -1.731177 -1.132692 2.551777 9 1 0 -2.010672 2.508951 0.488977 10 1 0 -1.731879 1.127129 2.553623 11 1 0 -2.008567 -2.511450 0.484838 12 1 0 -3.146718 1.230910 -1.330755 13 6 0 0.976040 -0.672764 -1.641092 14 1 0 0.587124 -1.378078 -2.376133 15 6 0 0.975498 0.676163 -1.640067 16 1 0 0.586016 1.382281 -2.374036 17 6 0 1.630486 -1.135768 -0.376821 18 6 0 1.629575 1.137772 -0.375095 19 8 0 1.878505 2.222715 0.116846 20 8 0 1.880283 -2.221258 0.113474 21 8 0 2.014733 0.000594 0.364071 22 1 0 -0.217400 1.124031 1.573491 23 1 0 -0.216572 -1.126926 1.571849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342357 0.000000 3 C 2.425285 1.448041 0.000000 4 C 2.817659 2.425286 1.342357 0.000000 5 C 2.546343 2.896771 2.487512 1.481915 0.000000 6 C 1.481915 2.487512 2.896771 2.546343 1.521756 7 H 2.138010 1.100003 2.185287 3.392483 3.995363 8 H 2.121480 3.215403 3.689303 3.296636 2.168986 9 H 3.919082 3.438898 2.134541 1.101552 2.190839 10 H 3.296725 3.689405 3.215465 2.121487 1.124986 11 H 1.101553 2.134541 3.438898 3.919082 3.526983 12 H 3.392483 2.185287 1.100003 2.138010 3.495131 13 C 3.724046 3.765943 4.016949 4.203516 4.194722 14 H 3.846715 3.763394 4.261528 4.751359 4.877986 15 C 4.203534 4.016945 3.766006 3.724123 3.942522 16 H 4.751390 4.261537 3.763503 3.846867 4.426648 17 C 3.741565 4.268872 4.638480 4.517211 3.994212 18 C 4.517299 4.638516 4.268922 3.741623 3.534805 19 O 5.328880 5.411763 4.780386 3.984347 3.783652 20 O 3.984234 4.780309 5.411689 5.328733 4.590959 21 O 4.260829 4.768795 4.768788 4.260781 3.600328 22 H 3.292588 3.677446 3.203796 2.121081 1.128090 23 H 2.121086 3.203858 3.677549 3.292677 2.167484 6 7 8 9 10 6 C 0.000000 7 H 3.495131 0.000000 8 H 1.124987 4.135274 0.000000 9 H 3.526983 4.312427 4.194619 0.000000 10 H 2.168983 4.760840 2.259822 2.499985 0.000000 11 H 2.190839 2.497081 2.500031 5.020404 4.194721 12 H 3.995363 2.462275 4.760717 2.497081 4.135327 13 C 3.942522 4.170768 5.012056 4.856022 5.307360 14 H 4.426575 3.878603 5.451516 5.483283 5.996360 15 C 4.194847 4.551575 5.307505 4.099897 5.012016 16 H 4.878137 4.673385 5.996508 4.026042 5.451565 17 C 3.534780 4.871800 4.458417 5.224138 5.001371 18 C 3.994413 5.415967 5.001624 3.984740 4.458349 19 O 4.591236 6.266913 5.497040 3.917411 4.491443 20 O 3.783523 5.322737 4.491430 6.136400 5.496702 21 O 3.600442 5.570151 4.483552 4.744612 4.483339 22 H 2.167488 4.750693 2.888142 2.511971 1.803972 23 H 1.128089 4.126428 1.803973 4.196547 2.888044 11 12 13 14 15 11 H 0.000000 12 H 4.312427 0.000000 13 C 4.099784 4.551639 0.000000 14 H 4.025829 4.673458 1.090417 0.000000 15 C 4.856001 4.170862 1.348927 2.216424 0.000000 16 H 5.483262 3.878743 2.216424 2.760361 1.090417 17 C 3.984679 5.415980 1.497015 2.268164 2.303887 18 C 5.224212 4.871851 2.303887 3.379402 1.497015 19 O 6.136536 5.322790 3.505508 4.565996 2.508782 20 O 3.917305 6.266897 2.508783 2.929395 3.505508 21 O 4.744671 5.570161 2.356474 3.383419 2.356474 22 H 4.196447 4.126375 3.871217 4.744190 3.456957 23 H 2.511921 4.750816 3.457106 4.036777 3.871507 16 17 18 19 20 16 H 0.000000 17 C 3.379402 0.000000 18 C 2.268164 2.273541 0.000000 19 O 2.929394 3.403621 1.216994 0.000000 20 O 4.565997 1.216994 3.403621 4.443974 0.000000 21 O 3.383419 1.409924 1.409924 2.239978 2.239978 22 H 4.036724 3.510712 2.684864 2.778802 4.209855 23 H 4.744500 2.684962 3.511084 4.210282 2.778709 21 22 23 21 O 0.000000 22 H 2.776190 0.000000 23 H 2.776464 2.250958 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): 1.0977648 0.6512225 0.5534843 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 446.9215366273 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= 0.000106 0.000000 -0.000082 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) = -0.939372895102E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.45D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.53D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.88D-08 Max=7.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.17D-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 -- -1.55931 -1.46210 -1.42499 -1.39188 -1.27778 Alpha occ. eigenvalues -- -1.16644 -1.16526 -0.98809 -0.88530 -0.84788 Alpha occ. eigenvalues -- -0.83849 -0.83836 -0.69194 -0.65754 -0.65142 Alpha occ. eigenvalues -- -0.64408 -0.61433 -0.61061 -0.57705 -0.57050 Alpha occ. eigenvalues -- -0.56589 -0.56272 -0.55786 -0.52041 -0.49618 Alpha occ. eigenvalues -- -0.47497 -0.46168 -0.45003 -0.44124 -0.43884 Alpha occ. eigenvalues -- -0.43682 -0.42743 -0.42550 -0.32861 Alpha virt. eigenvalues -- -0.05555 0.00829 0.03726 0.03811 0.04700 Alpha virt. eigenvalues -- 0.06658 0.07364 0.08445 0.12380 0.12992 Alpha virt. eigenvalues -- 0.13462 0.13549 0.13763 0.14240 0.14974 Alpha virt. eigenvalues -- 0.15498 0.15687 0.16799 0.17284 0.17637 Alpha virt. eigenvalues -- 0.17886 0.18303 0.18705 0.20649 0.20656 Alpha virt. eigenvalues -- 0.20991 0.21257 0.21775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154039 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150623 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150622 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154039 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136788 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136790 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 0.873334 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.904844 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873327 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.904843 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.873328 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873333 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 4.146992 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808933 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.146994 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808933 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684840 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684841 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 6.230209 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.230211 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.257905 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.907118 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.907114 Mulliken charges: 1 1 C -0.154039 2 C -0.150623 3 C -0.150622 4 C -0.154039 5 C -0.136788 6 C -0.136790 7 H 0.126666 8 H 0.095156 9 H 0.126673 10 H 0.095157 11 H 0.126672 12 H 0.126667 13 C -0.146992 14 H 0.191067 15 C -0.146994 16 H 0.191067 17 C 0.315160 18 C 0.315159 19 O -0.230209 20 O -0.230211 21 O -0.257905 22 H 0.092882 23 H 0.092886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027367 2 C -0.023956 3 C -0.023955 4 C -0.027366 5 C 0.051250 6 C 0.051252 13 C 0.044075 15 C 0.044074 17 C 0.315160 18 C 0.315159 19 O -0.230209 20 O -0.230211 21 O -0.257905 APT charges: 1 1 C -0.154039 2 C -0.150623 3 C -0.150622 4 C -0.154039 5 C -0.136788 6 C -0.136790 7 H 0.126666 8 H 0.095156 9 H 0.126673 10 H 0.095157 11 H 0.126672 12 H 0.126667 13 C -0.146992 14 H 0.191067 15 C -0.146994 16 H 0.191067 17 C 0.315160 18 C 0.315159 19 O -0.230209 20 O -0.230211 21 O -0.257905 22 H 0.092882 23 H 0.092886 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027367 2 C -0.023956 3 C -0.023955 4 C -0.027366 5 C 0.051250 6 C 0.051252 13 C 0.044075 15 C 0.044074 17 C 0.315160 18 C 0.315159 19 O -0.230209 20 O -0.230211 21 O -0.257905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8815 Y= 0.0019 Z= -3.5077 Tot= 3.9805 N-N= 4.469215366273D+02 E-N=-7.964282818733D+02 KE=-4.669960195376D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.080 -0.050 113.741 24.052 0.048 63.127 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 -0.000302523 0.000009616 0.000148930 2 6 -0.000497925 -0.000006912 0.000285228 3 6 -0.000497946 0.000006070 0.000285266 4 6 -0.000302514 -0.000010093 0.000148945 5 6 -0.000075793 0.000004784 0.000001682 6 6 -0.000075838 -0.000004843 0.000001712 7 1 -0.000052468 0.000001849 0.000037558 8 1 0.000013198 0.000001519 0.000001164 9 1 -0.000024618 -0.000000701 0.000012578 10 1 0.000013218 -0.000001508 0.000001150 11 1 -0.000024618 0.000000661 0.000012574 12 1 -0.000052468 -0.000001952 0.000037563 13 6 0.000823639 -0.000012135 -0.000368583 14 1 0.000110445 0.000014556 -0.000025374 15 6 0.000823619 0.000013358 -0.000368560 16 1 0.000110455 -0.000014428 -0.000025397 17 6 0.000191657 0.000006058 -0.000108945 18 6 0.000191645 -0.000005729 -0.000108947 19 8 -0.000044599 -0.000029507 0.000006439 20 8 -0.000044577 0.000029464 0.000006466 21 8 -0.000254700 -0.000000139 0.000054361 22 1 -0.000013648 -0.000001634 -0.000017913 23 1 -0.000013644 0.000001644 -0.000017897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823639 RMS 0.000199086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 63 Maximum DWI gradient std dev = 0.017420266 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 12.99990 # OF POINTS ALONG THE PATH = 49 # 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 -2.011388 -1.410058 0.469805 2 6 0 -2.628007 -0.724706 -0.505887 3 6 0 -2.628625 0.723325 -0.504685 4 6 0 -2.012557 1.407584 0.472121 5 6 0 -1.286249 0.759022 1.589206 6 6 0 -1.285692 -0.762731 1.588004 7 1 0 -3.161080 -1.231369 -1.323887 8 1 0 -1.728124 -1.132688 2.553914 9 1 0 -2.017375 2.508932 0.492391 10 1 0 -1.728822 1.127125 2.555759 11 1 0 -2.015270 -2.511441 0.488251 12 1 0 -3.162160 1.230889 -1.321826 13 6 0 0.994603 -0.672745 -1.650458 14 1 0 0.613988 -1.378080 -2.389819 15 6 0 0.994061 0.676174 -1.649433 16 1 0 0.612879 1.382326 -2.387722 17 6 0 1.635020 -1.135764 -0.379014 18 6 0 1.634108 1.137775 -0.377288 19 8 0 1.877788 2.222705 0.117285 20 8 0 1.879567 -2.221248 0.113912 21 8 0 2.010840 0.000591 0.366190 22 1 0 -0.219013 1.123973 1.568435 23 1 0 -0.218186 -1.126863 1.566797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342349 0.000000 3 C 2.425270 1.448032 0.000000 4 C 2.817643 2.425271 1.342349 0.000000 5 C 2.546329 2.896753 2.487495 1.481903 0.000000 6 C 1.481903 2.487495 2.896753 2.546329 1.521753 7 H 2.138002 1.099999 2.185275 3.392465 3.995342 8 H 2.121481 3.215372 3.689271 3.296627 2.168982 9 H 3.919059 3.438872 2.134521 1.101545 2.190829 10 H 3.296717 3.689375 3.215435 2.121488 1.124987 11 H 1.101545 2.134521 3.438872 3.919059 3.526968 12 H 3.392465 2.185275 1.100000 2.138002 3.495112 13 C 3.751683 3.799480 4.048406 4.228016 4.212798 14 H 3.882148 3.806131 4.299323 4.780101 4.900076 15 C 4.228032 4.048400 3.799543 3.751760 3.961750 16 H 4.780130 4.299329 3.806240 3.882300 4.450972 17 C 3.753934 4.284678 4.653029 4.527457 3.999739 18 C 4.527544 4.653063 4.284728 3.753992 3.541050 19 O 5.333565 5.420125 4.789858 3.990628 3.784183 20 O 3.990516 4.789782 5.420053 5.333419 4.591393 21 O 4.263682 4.775508 4.775501 4.263634 3.597469 22 H 3.292553 3.677455 3.203838 2.121117 1.128101 23 H 2.121123 3.203901 3.677560 3.292643 2.167446 6 7 8 9 10 6 C 0.000000 7 H 3.495112 0.000000 8 H 1.124988 4.135268 0.000000 9 H 3.526967 4.312398 4.194632 0.000000 10 H 2.168979 4.760831 2.259814 2.500028 0.000000 11 H 2.190829 2.497060 2.500076 5.020375 4.194736 12 H 3.995342 2.462259 4.760705 2.497060 4.135323 13 C 3.961752 4.205759 5.030063 4.877179 5.324363 14 H 4.450900 3.925413 5.475966 5.508182 6.018601 15 C 4.212923 4.583655 5.324510 4.124943 5.030019 16 H 4.900228 4.712315 6.018751 4.059868 5.476011 17 C 3.541027 4.889222 4.462378 5.232890 5.004897 18 C 3.999941 5.431640 5.005153 3.996216 4.462307 19 O 4.591670 6.276765 5.495309 3.923636 4.489330 20 O 3.784056 5.334346 4.489321 6.140358 5.494969 21 O 3.597584 5.578785 4.477758 4.747022 4.477540 22 H 2.167449 4.750676 2.888097 2.511988 1.803980 23 H 1.128100 4.126451 1.803981 4.196478 2.887997 11 12 13 14 15 11 H 0.000000 12 H 4.312397 0.000000 13 C 4.124829 4.583721 0.000000 14 H 4.059654 4.712390 1.090422 0.000000 15 C 4.877156 4.205853 1.348920 2.216436 0.000000 16 H 5.508158 3.925555 2.216436 2.760407 1.090422 17 C 3.996155 5.431654 1.497027 2.268162 2.303891 18 C 5.232962 4.889275 2.303890 3.379416 1.497027 19 O 6.140493 5.334399 3.505504 4.566006 2.508789 20 O 3.923531 6.276750 2.508790 2.929384 3.505505 21 O 4.747080 5.578796 2.356478 3.383418 2.356478 22 H 4.196376 4.126397 3.881022 4.756253 3.467960 23 H 2.511937 4.750801 3.468113 4.050979 3.881317 16 17 18 19 20 16 H 0.000000 17 C 3.379416 0.000000 18 C 2.268162 2.273539 0.000000 19 O 2.929384 3.403610 1.216986 0.000000 20 O 4.566007 1.216986 3.403610 4.443954 0.000000 21 O 3.383418 1.409919 1.409920 2.239966 2.239965 22 H 4.050922 3.512322 2.687022 2.776620 4.208346 23 H 4.756566 2.687123 3.512697 4.208775 2.776530 21 22 23 21 O 0.000000 22 H 2.771214 0.000000 23 H 2.771492 2.250836 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): 1.0971258 0.6476975 0.5511002 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 446.5837002571 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 -0.000086 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) = -0.940672623514E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.53D-04 Max=4.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.19D-05 Max=8.54D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.92D-05 Max=2.67D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.51D-07 Max=4.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.85D-08 Max=7.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.18D-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 -- -1.55938 -1.46218 -1.42474 -1.39196 -1.27790 Alpha occ. eigenvalues -- -1.16618 -1.16500 -0.98818 -0.88503 -0.84797 Alpha occ. eigenvalues -- -0.83856 -0.83815 -0.69202 -0.65756 -0.65151 Alpha occ. eigenvalues -- -0.64384 -0.61407 -0.61070 -0.57682 -0.57062 Alpha occ. eigenvalues -- -0.56598 -0.56278 -0.55760 -0.52016 -0.49592 Alpha occ. eigenvalues -- -0.47505 -0.46143 -0.45011 -0.44131 -0.43876 Alpha occ. eigenvalues -- -0.43656 -0.42737 -0.42526 -0.32834 Alpha virt. eigenvalues -- -0.05566 0.00856 0.03719 0.03802 0.04691 Alpha virt. eigenvalues -- 0.06648 0.07392 0.08436 0.12366 0.12980 Alpha virt. eigenvalues -- 0.13487 0.13575 0.13752 0.14266 0.14999 Alpha virt. eigenvalues -- 0.15523 0.15714 0.16824 0.17309 0.17661 Alpha virt. eigenvalues -- 0.17878 0.18329 0.18730 0.20676 0.20682 Alpha virt. eigenvalues -- 0.20984 0.21249 0.21802 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154049 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150482 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150482 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154048 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136714 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136716 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 0.873378 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.904954 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873431 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.904953 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.873432 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873377 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 4.147073 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.808927 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.147074 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808927 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.684838 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684838 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 6.230111 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.230112 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.257882 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.907103 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.907099 Mulliken charges: 1 1 C -0.154049 2 C -0.150482 3 C -0.150482 4 C -0.154048 5 C -0.136714 6 C -0.136716 7 H 0.126622 8 H 0.095046 9 H 0.126569 10 H 0.095047 11 H 0.126568 12 H 0.126623 13 C -0.147073 14 H 0.191073 15 C -0.147074 16 H 0.191073 17 C 0.315162 18 C 0.315162 19 O -0.230111 20 O -0.230112 21 O -0.257882 22 H 0.092897 23 H 0.092901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027481 2 C -0.023860 3 C -0.023859 4 C -0.027480 5 C 0.051230 6 C 0.051232 13 C 0.044000 15 C 0.043999 17 C 0.315162 18 C 0.315162 19 O -0.230111 20 O -0.230112 21 O -0.257882 APT charges: 1 1 C -0.154049 2 C -0.150482 3 C -0.150482 4 C -0.154048 5 C -0.136714 6 C -0.136716 7 H 0.126622 8 H 0.095046 9 H 0.126569 10 H 0.095047 11 H 0.126568 12 H 0.126623 13 C -0.147073 14 H 0.191073 15 C -0.147074 16 H 0.191073 17 C 0.315162 18 C 0.315162 19 O -0.230111 20 O -0.230112 21 O -0.257882 22 H 0.092897 23 H 0.092901 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027481 2 C -0.023860 3 C -0.023859 4 C -0.027480 5 C 0.051230 6 C 0.051232 13 C 0.044000 15 C 0.043999 17 C 0.315162 18 C 0.315162 19 O -0.230111 20 O -0.230112 21 O -0.257882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8288 Y= 0.0019 Z= -3.5348 Tot= 3.9799 N-N= 4.465837002571D+02 E-N=-7.957645103040D+02 KE=-4.669299798008D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.016 -0.050 113.740 23.983 0.048 63.175 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 -0.000277531 0.000010396 0.000135719 2 6 -0.000465498 -0.000007455 0.000270126 3 6 -0.000465520 0.000006664 0.000270166 4 6 -0.000277524 -0.000010830 0.000135733 5 6 -0.000059579 0.000005129 -0.000007314 6 6 -0.000059617 -0.000005158 -0.000007287 7 1 -0.000049015 0.000002003 0.000036448 8 1 0.000014164 0.000001624 -0.000000411 9 1 -0.000022487 -0.000000755 0.000011468 10 1 0.000014182 -0.000001610 -0.000000425 11 1 -0.000022485 0.000000719 0.000011463 12 1 -0.000049014 -0.000002100 0.000036452 13 6 0.000772897 -0.000012306 -0.000333780 14 1 0.000104472 0.000014725 -0.000020786 15 6 0.000772878 0.000013434 -0.000333758 16 1 0.000104482 -0.000014610 -0.000020808 17 6 0.000173991 0.000005746 -0.000100744 18 6 0.000173982 -0.000005447 -0.000100748 19 8 -0.000053360 -0.000030231 0.000005636 20 8 -0.000053340 0.000030183 0.000005669 21 8 -0.000250402 -0.000000132 0.000043033 22 1 -0.000012840 -0.000001700 -0.000017934 23 1 -0.000012835 0.000001711 -0.000017919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772897 RMS 0.000185799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 63 Maximum DWI gradient std dev = 0.019037145 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26533 NET REACTION COORDINATE UP TO THIS POINT = 13.26523 # OF POINTS ALONG THE PATH = 50 # 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= 0.006934 0.000006 -0.003651 Rot= 0.999999 -0.000001 0.001100 0.000001 Ang= -0.13 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) = -0.513519345715E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-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 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 4.153996 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 4.211233 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 -0.153996 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 -0.211233 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 -0.153996 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 -0.211233 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=-8.437414474999D+02 KE=-4.714994857384D+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 0.010369958 0.002195441 -0.004882641 2 6 -0.001887878 0.002738146 -0.001674623 3 6 -0.001889198 -0.002734298 -0.001669799 4 6 0.010369713 -0.002181884 -0.004885075 5 6 -0.000218151 0.000067272 0.000152924 6 6 -0.000218289 -0.000068956 0.000148890 7 1 -0.000450734 -0.000105829 0.000557476 8 1 -0.000136409 -0.000061021 -0.000202187 9 1 0.000019690 -0.000093606 -0.000075472 10 1 -0.000147633 0.000054505 -0.000208178 11 1 0.000009993 0.000091950 -0.000074343 12 1 -0.000452683 0.000104798 0.000558760 13 6 -0.008090191 -0.004828508 0.006965993 14 1 0.000843994 0.000568911 -0.000240514 15 6 -0.008097753 0.004815151 0.006959122 16 1 0.000842861 -0.000567024 -0.000240924 17 6 -0.000340002 -0.000054844 -0.000198315 18 6 -0.000344753 0.000049730 -0.000185239 19 8 0.000203162 -0.000235751 -0.000069105 20 8 0.000203383 0.000234341 -0.000067518 21 8 -0.000478354 0.000003402 -0.001037561 22 1 -0.000048057 -0.000033532 0.000177605 23 1 -0.000062670 0.000041607 0.000190724 ------------------------------------------------------------------- Cartesian Forces: Max 0.010369958 RMS 0.002899216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 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 = 0.025747483 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 = 51 # 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 2.516290 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 3.295255 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 470.9831629829 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) = -0.541915676416E-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 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= 4.709831629829D+02 E-N=-8.441796927619D+02 KE=-4.714972536086D+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 0.020300754 0.004701742 -0.010242142 2 6 -0.003288539 0.004534934 -0.002940816 3 6 -0.003289414 -0.004529865 -0.002945049 4 6 0.020305116 -0.004668992 -0.010252159 5 6 -0.000350522 0.000094087 0.000172228 6 6 -0.000349289 -0.000095844 0.000174784 7 1 -0.000974278 -0.000272562 0.001095323 8 1 -0.000315147 -0.000144603 -0.000439489 9 1 0.000040343 -0.000165803 -0.000155675 10 1 -0.000316251 0.000144235 -0.000440086 11 1 0.000037505 0.000166496 -0.000154443 12 1 -0.000975445 0.000270152 0.001096703 13 6 -0.016085849 -0.008525725 0.014303521 14 1 0.001486589 0.000924154 -0.000656750 15 6 -0.016091625 0.008489278 0.014313884 16 1 0.001486816 -0.000921468 -0.000658678 17 6 -0.000738971 -0.000085007 -0.000307040 18 6 -0.000742850 0.000083813 -0.000303670 19 8 0.000497256 -0.000439107 -0.000140246 20 8 0.000498828 0.000438346 -0.000139636 21 8 -0.000924770 0.000001550 -0.002172054 22 1 -0.000105013 -0.000088876 0.000395083 23 1 -0.000105246 0.000089066 0.000396406 ------------------------------------------------------------------- Cartesian Forces: Max 0.020305116 RMS 0.005711599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 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 = 0.015089447 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 = 52 # 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 471.2107814604 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) = -0.587076222159E-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 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= 4.712107814604D+02 E-N=-8.446488514899D+02 KE=-4.715167849829D+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 0.028218052 0.006939613 -0.015016935 2 6 -0.004082309 0.005248668 -0.003711886 3 6 -0.004082138 -0.005243420 -0.003718316 4 6 0.028224239 -0.006890625 -0.015030407 5 6 -0.000340999 0.000100549 -0.000103437 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 0.000101116 0.000246885 -0.000233546 12 1 -0.001409000 0.000420931 0.001584800 13 6 -0.022673381 -0.011043726 0.020447483 14 1 0.001851632 0.001249520 -0.000809047 15 6 -0.022680878 0.010991133 0.020462854 16 1 0.001852305 -0.001246556 -0.000811302 17 6 -0.001218154 -0.000111812 -0.000077671 18 6 -0.001221433 0.000110053 -0.000075657 19 8 0.000804456 -0.000654147 -0.000296783 20 8 0.000806301 0.000653908 -0.000296004 21 8 -0.001220238 0.000002109 -0.003324247 22 1 -0.000157884 -0.000126677 0.000586947 23 1 -0.000157834 0.000125971 0.000587422 ------------------------------------------------------------------- Cartesian Forces: Max 0.028224239 RMS 0.007990375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 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 = 53 # 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 471.4672507221 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) = -0.645181445810E-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 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= 4.714672507221D+02 E-N=-8.451642737037D+02 KE=-4.715637955640D+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 0.008885031 -0.019071561 2 6 -0.004252344 0.005068702 -0.003965650 3 6 -0.004251882 -0.005063398 -0.003972252 4 6 0.033978086 -0.008823884 -0.019087872 5 6 -0.000179113 0.000088053 -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 0.000218887 -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 -0.027713278 -0.012299360 0.025321050 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 0.000453508 18 6 -0.001828976 0.000140169 0.000454884 19 8 0.001103267 -0.000883127 -0.000537363 20 8 0.001105283 0.000883439 -0.000536253 21 8 -0.001370539 0.000002837 -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 54 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 = 0.005798347 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 = 54 # 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 471.7548477447 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) = -0.712965152140E-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 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= 4.717548477447D+02 E-N=-8.457320104216D+02 KE=-4.716396195646D+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 0.010566017 -0.022473039 2 6 -0.004003652 0.004464347 -0.003865190 3 6 -0.004003354 -0.004459153 -0.003871064 4 6 0.038103433 -0.010495370 -0.022491786 5 6 0.000083952 0.000065195 -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 0.000372439 -0.000462124 -0.000435143 10 1 -0.000799960 0.000365279 -0.001293842 11 1 0.000371123 0.000463136 -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 -0.031530971 0.012620557 0.029237469 16 1 0.001852781 -0.001707147 -0.000512743 17 6 -0.002547811 -0.000167652 0.001172576 18 6 -0.002550473 0.000162797 0.001173565 19 8 0.001380364 -0.001110015 -0.000836691 20 8 0.001382525 0.001110902 -0.000835186 21 8 -0.001412839 0.000003588 -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 55 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 = 55 # 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 0.082421 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 472.0733613183 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) = -0.788164994306E-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 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= 4.720733613183D+02 E-N=-8.463530420029D+02 KE=-4.717431558683D+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 0.012002693 -0.025312245 2 6 -0.003532092 0.003762156 -0.003569258 3 6 -0.003532100 -0.003757170 -0.003574141 4 6 0.041123434 -0.011924557 -0.025333137 5 6 0.000396540 0.000038332 -0.002328722 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 -0.000937089 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 -0.003340915 -0.000178842 0.001984037 18 6 -0.003343422 0.000172014 0.001984769 19 8 0.001626384 -0.001324143 -0.001171066 20 8 0.001628684 0.001325604 -0.001169151 21 8 -0.001387817 0.000004333 -0.006609721 22 1 -0.000335552 -0.000130627 0.001013114 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 56 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 = 56 # 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 -1.792612 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 472.4209132419 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) = -0.869213654283E-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 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= 4.724209132419D+02 E-N=-8.470248691203D+02 KE=-4.718721937544D+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 0.043332010 0.013196651 -0.027639895 2 6 -0.002961782 0.003109951 -0.003179307 3 6 -0.002962094 -0.003105216 -0.003183221 4 6 0.043342821 -0.013112704 -0.027662734 5 6 0.000722176 0.000010756 -0.003278362 6 6 0.000723255 -0.000005046 -0.003278427 7 1 -0.002115019 -0.000757220 0.002876848 8 1 -0.001056665 -0.000447002 -0.001863586 9 1 0.000712663 -0.000670980 -0.000658845 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 -0.036623551 -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 0.002824226 18 6 -0.004163330 0.000168908 0.002824787 19 8 0.001836574 -0.001520688 -0.001522674 20 8 0.001839014 0.001522714 -0.001520353 21 8 -0.001328735 0.000005042 -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 57 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 = 57 # 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 3.095481 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 472.7949552101 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) = -0.954823427938E-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 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= 4.727949552101D+02 E-N=-8.477434218230D+02 KE=-4.720243519267D+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 0.044838917 0.014120685 -0.029440303 2 6 -0.002360394 0.002550468 -0.002749184 3 6 -0.002360941 -0.002546009 -0.002752253 4 6 0.044851052 -0.014032589 -0.029464925 5 6 0.001036797 -0.000016128 -0.004232593 6 6 0.001037836 0.000023843 -0.004232888 7 1 -0.002130708 -0.000794963 0.003080842 8 1 -0.001159778 -0.000470358 -0.002119945 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 -0.002131954 0.000788183 0.003082486 13 6 -0.038148097 -0.011963390 0.037149625 14 1 0.001091672 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 -0.004971311 0.000157325 0.003654158 19 8 0.002010062 -0.001696911 -0.001878260 20 8 0.002012639 0.001699466 -0.001875563 21 8 -0.001257748 0.000005706 -0.008488132 22 1 -0.000453088 -0.000070321 0.001170086 23 1 -0.000453118 0.000068066 0.001169826 ------------------------------------------------------------------- Cartesian Forces: Max 0.044851052 RMS 0.013414932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 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 = 58 # 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 3.092020 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 473.1930516098 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) = -0.104364393815 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 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= 4.731930516098D+02 E-N=-8.485045510747D+02 KE=-4.721975937567D+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 -0.001763775 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 0.038621345 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 0.002151133 0.001852759 -0.002224105 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 59 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 = 59 # 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 0.011153 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 3.480595 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 4.336169 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 473.6133861714 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) = -0.113400963675 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 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= 4.736133861714D+02 E-N=-8.493049902292D+02 KE=-4.723904866637D+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 -0.001194286 -0.001681510 -0.001850149 4 6 0.045301150 -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 0.000859765 -0.000938125 12 1 -0.002058401 0.000831061 0.003385684 13 6 -0.038714530 -0.010807379 0.039292723 14 1 0.000572594 0.002042264 0.000866063 15 6 -0.038725348 0.010711081 0.039311753 16 1 0.000574204 -0.002043200 0.000862639 17 6 -0.006409173 -0.000141798 0.005188802 18 6 -0.006411720 0.000127345 0.005189257 19 8 0.002254413 -0.001973956 -0.002559302 20 8 0.002257257 0.001977477 -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 0.045301150 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= -0.0026629391 Current lowest Hessian eigenvalue = 0.0002886231 Pt 60 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 = 60 # 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 474.0550622552 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) = -0.122376687209 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 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= 4.740550622552D+02 E-N=-8.501429194131D+02 KE=-4.726023403500D+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 0.043750624 0.014512567 -0.030528067 2 6 -0.000667913 0.001344576 -0.001383216 3 6 -0.000668600 -0.001341128 -0.001384457 4 6 0.043767774 -0.014425364 -0.030556213 5 6 0.001734486 -0.000082698 -0.006727547 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 -0.037302435 -0.009905128 0.038929447 14 1 0.000362082 0.002024172 0.001035759 15 6 -0.037314329 0.009811445 0.038948494 16 1 0.000363664 -0.002025525 0.001032454 17 6 -0.006964615 -0.000134781 0.005860162 18 6 -0.006967328 0.000118860 0.005860745 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 0.043767774 RMS 0.013523476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 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 = 61 # 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 474.5182727855 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) = -0.131017801771 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 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= 4.745182727855D+02 E-N=-8.510182783289D+02 KE=-4.728333012261D+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 0.040638873 0.013467829 -0.028838767 2 6 -0.000208580 0.001042998 -0.000899942 3 6 -0.000209100 -0.001040027 -0.000900748 4 6 0.040657370 -0.013387039 -0.028866546 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 -0.034386869 -0.008663737 0.037259473 14 1 0.000197055 0.001970463 0.001138702 15 6 -0.034399600 0.008576150 0.037278037 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 -0.002097303 -0.003124242 20 8 0.002385873 0.002101625 -0.003120459 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 0.040657370 RMS 0.012722621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 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 = 62 # 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 475.0043430319 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) = -0.138991710666 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 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= 4.750043430319D+02 E-N=-8.519328314201D+02 KE=-4.730844403903D+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 0.035657456 0.011625865 -0.025793253 2 6 0.000153235 0.000767259 -0.000386617 3 6 0.000152995 -0.000764905 -0.000387048 4 6 0.035676299 -0.011555270 -0.025819059 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 -0.029713230 -0.007004976 0.034002461 14 1 0.000087554 0.001867780 0.001160147 15 6 -0.029726015 0.006927433 0.034019547 16 1 0.000088946 -0.001869439 0.001157313 17 6 -0.007465110 -0.000160747 0.006896653 18 6 -0.007468290 0.000142971 0.006897769 19 8 0.002412877 -0.002059701 -0.003319520 20 8 0.002416131 0.002064341 -0.003315685 21 8 -0.000695925 0.000008125 -0.011386442 22 1 -0.000686312 0.000136010 0.001152758 23 1 -0.000686156 -0.000138410 0.001151934 ------------------------------------------------------------------- Cartesian Forces: Max 0.035676299 RMS 0.011355179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 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 = 63 # 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 475.5153835809 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) = -0.145921092984 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 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= 4.755153835809D+02 E-N=-8.528894899705D+02 KE=-4.733577555694D+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 0.028624662 0.008910380 -0.021283192 2 6 0.000368002 0.000505534 0.000172917 3 6 0.000368134 -0.000504007 0.000172811 4 6 0.028642056 -0.008853794 -0.021304763 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 -0.023160674 -0.004910965 0.028917485 14 1 0.000046269 0.001695837 0.001084289 15 6 -0.023172052 0.004847589 0.028931545 16 1 0.000047491 -0.001697326 0.001081820 17 6 -0.007216725 -0.000205783 0.007168525 18 6 -0.007220099 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 0.028931545 RMS 0.009374077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 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 = 64 # 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 476.0518224562 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) = -0.151425955822 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 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= 4.760518224562D+02 E-N=-8.538876445592D+02 KE=-4.736553260546D+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 0.019676566 0.005389694 -0.015429699 2 6 0.000350224 0.000247287 0.000796068 3 6 0.000350753 -0.000246888 0.000796260 4 6 0.019689964 -0.005350253 -0.015444344 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 -0.014969137 -0.002518778 0.021914970 14 1 0.000088514 0.001424140 0.000898356 15 6 -0.014977117 0.002473274 0.021924160 16 1 0.000089513 -0.001425230 0.000896348 17 6 -0.006407356 -0.000277353 0.007137091 18 6 -0.006410756 0.000260297 0.007138993 19 8 0.002433580 -0.001583134 -0.003331698 20 8 0.002437240 0.001588133 -0.003328494 21 8 0.000285459 0.000008141 -0.010725438 22 1 -0.000715640 0.000199893 0.000886209 23 1 -0.000715354 -0.000201837 0.000885284 ------------------------------------------------------------------- Cartesian Forces: Max 0.021924160 RMS 0.006839695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 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 = 65 # 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 1.831222 -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 476.5978359869 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) = -0.155232750407 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 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= 4.765978359869D+02 E-N=-8.548958984473D+02 KE=-4.739726638295D+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 0.009834447 0.001558386 -0.008960759 2 6 -0.000052677 -0.000008990 0.001472586 3 6 -0.000051876 0.000007882 0.001473055 4 6 0.009841436 -0.001536940 -0.008966523 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 0.000276247 0.002562546 13 6 -0.006332278 -0.000343437 0.013421395 14 1 0.000220406 0.001012464 0.000609377 15 6 -0.006335350 0.000317634 0.013424612 16 1 0.000221129 -0.001012996 0.000607943 17 6 -0.004732417 -0.000363647 0.006541424 18 6 -0.004735429 0.000348927 0.006543566 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 0.013424612 RMS 0.004098309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 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 = 66 # 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 477.0468573066 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) = -0.157417413879 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 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= 4.770468573066D+02 E-N=-8.557134616888D+02 KE=-4.742604555580D+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 0.002235490 -0.001001781 -0.003918539 2 6 -0.000972657 -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 -0.000475423 10 1 -0.000624001 -0.000151996 -0.001063883 11 1 0.000284593 -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 -0.000456297 -0.000519121 0.005560067 16 1 0.000362578 -0.000478161 0.000300906 17 6 -0.002021257 -0.000390881 0.004895947 18 6 -0.002023213 0.000380840 0.004897755 19 8 0.002398538 -0.000155724 -0.002058020 20 8 0.002402785 0.000159940 -0.002057502 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 67 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 = 67 # 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 477.1334382652 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) = -0.158547171535 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 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= 4.771334382652D+02 E-N=-8.558452630390D+02 KE=-4.743831039579D+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 0.001675586 3 6 -0.001677368 0.000194377 0.001676018 4 6 -0.000211186 0.000853398 -0.001789240 5 6 -0.002288690 0.000190060 -0.001835664 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 0.002135148 -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 68 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 = 68 # 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 476.8742039743 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) = -0.159171776277 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 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= 4.768742039743D+02 E-N=-8.553243772346D+02 KE=-4.743465329436D+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 -0.001257325 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 -0.000549117 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 0.001681074 -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 69 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 = 0.023579680 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 = 69 # 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 476.4860017856 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) = -0.159531917885 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 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= 4.764860017856D+02 E-N=-8.545577597688D+02 KE=-4.742592515739D+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 70 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 = 0.016600817 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 = 70 # 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 -1.184358 -1.289860 -0.045105 2 6 0 -2.406609 -0.672470 -0.665424 3 6 0 -2.407167 0.671535 -0.664314 4 6 0 -1.185420 1.288917 -0.042996 5 6 0 -1.079698 0.761161 1.395428 6 6 0 -1.079105 -0.764377 1.394185 7 1 0 -3.199295 -1.316332 -1.055470 8 1 0 -1.942620 -1.154041 1.989916 9 1 0 -1.213314 2.406615 -0.056863 10 1 0 -1.943487 1.149181 1.991833 11 1 0 -1.211326 -2.407557 -0.060808 12 1 0 -3.200389 1.315380 -1.053297 13 6 0 0.027945 -0.773788 -0.835999 14 1 0 0.009989 -1.183734 -1.878121 15 6 0 0.027287 0.775146 -0.834771 16 1 0 0.008919 1.186731 -1.876239 17 6 0 1.335792 -1.141909 -0.173940 18 6 0 1.334859 1.143331 -0.172206 19 8 0 1.862865 2.210619 0.092649 20 8 0 1.864639 -2.209167 0.089355 21 8 0 2.053813 0.000727 0.192824 22 1 0 -0.140906 1.152089 1.866841 23 1 0 -0.140033 -1.155346 1.865002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503283 0.000000 3 C 2.392854 1.344006 0.000000 4 C 2.578778 2.392855 1.503284 0.000000 5 C 2.508541 2.839560 2.452090 1.535827 0.000000 6 C 1.535827 2.452081 2.839544 2.508546 1.525538 7 H 2.254220 1.093182 2.175336 3.445013 3.849100 8 H 2.175941 2.738252 3.254761 3.267127 2.183128 9 H 3.696607 3.357836 2.191982 1.118133 2.198754 10 H 3.267157 3.254828 2.738296 2.175941 1.119103 11 H 1.118133 2.191982 3.357836 3.696607 3.489802 12 H 3.445012 2.175335 1.093182 2.254220 3.286449 13 C 1.536725 2.442624 2.836936 2.521083 2.926125 14 H 2.190360 2.751721 3.279938 3.303134 3.960575 15 C 2.521092 2.836920 2.442613 1.536726 2.489859 16 H 3.303100 3.279859 2.751665 2.190358 3.474191 17 C 2.527775 3.803616 4.187934 3.504650 3.452416 18 C 3.504715 4.187956 3.803619 2.527785 2.904068 19 O 4.643048 5.207233 4.601624 3.187472 3.529424 20 O 3.187411 4.601595 5.207186 4.642948 4.381528 21 O 3.493992 4.591857 4.591843 3.493949 3.441425 22 H 3.272223 3.856784 3.431270 2.181102 1.120885 23 H 2.181105 3.431267 3.856791 3.272264 2.185514 6 7 8 9 10 6 C 0.000000 7 H 3.286437 0.000000 8 H 1.119103 3.298476 0.000000 9 H 3.489805 4.336090 4.171266 0.000000 10 H 2.183127 4.116050 2.303222 2.512260 0.000000 11 H 2.198755 2.476317 2.512282 4.814174 4.171304 12 H 3.849079 2.631714 4.115965 2.476316 3.298522 13 C 2.489853 3.279878 3.466052 3.501820 3.947276 14 H 3.474186 3.315696 4.333044 4.207619 4.922917 15 C 2.926171 3.851469 3.947296 2.192242 3.466056 16 H 3.960592 4.151099 4.922893 2.508406 4.333046 17 C 2.904010 4.623260 3.928155 4.370775 4.548993 18 C 3.452557 5.233417 4.549127 2.846467 3.928187 19 O 4.381755 6.275590 5.422386 3.086040 4.384275 20 O 3.529252 5.267941 4.384135 5.549830 5.422153 21 O 3.441486 5.557700 4.531501 4.065066 4.531423 22 H 2.185512 4.897626 2.929087 2.534666 1.806912 23 H 1.120885 4.232513 1.806911 4.187250 2.929058 11 12 13 14 15 11 H 0.000000 12 H 4.336090 0.000000 13 C 2.192240 3.851491 0.000000 14 H 2.508382 4.151197 1.119998 0.000000 15 C 3.501825 3.279863 1.548935 2.219480 0.000000 16 H 4.207576 3.315636 2.219482 2.370467 1.119998 17 C 2.846484 5.233401 1.511390 2.159569 2.413293 18 C 4.370843 4.623245 2.413295 3.175005 1.511389 19 O 5.549932 5.267939 3.624363 4.340359 2.507995 20 O 3.086011 6.275555 2.507995 2.891747 3.624361 21 O 4.065131 5.557677 2.400520 3.141493 2.400518 22 H 4.187207 4.232529 3.323079 4.416286 2.732962 23 H 2.534649 4.897627 2.732986 3.746236 3.323187 16 17 18 19 20 16 H 0.000000 17 C 3.175056 0.000000 18 C 2.159567 2.285241 0.000000 19 O 2.891709 3.404162 1.219853 0.000000 20 O 4.340436 1.219853 3.404163 4.419787 0.000000 21 O 3.141532 1.398459 1.398459 2.220387 2.220388 22 H 3.746238 3.407029 2.517076 2.878080 4.298803 23 H 4.416379 2.517047 3.407263 4.299134 2.877876 21 22 23 21 O 0.000000 22 H 2.990779 0.000000 23 H 2.990927 2.307436 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): 1.2962551 0.9132654 0.6797035 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 476.0980461644 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= -0.000890 0.000000 0.000273 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= 0.02 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) = -0.159743748767 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.24D-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=5.81D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.52D-05 Max=6.01D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.75D-06 Max=2.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.64D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=9.42D-09 Max=8.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.59488 -1.48164 -1.45420 -1.37395 -1.21528 Alpha occ. eigenvalues -- -1.21121 -1.17969 -0.97420 -0.90079 -0.87258 Alpha occ. eigenvalues -- -0.84143 -0.79544 -0.69178 -0.68072 -0.66662 Alpha occ. eigenvalues -- -0.66094 -0.63030 -0.59843 -0.58577 -0.56789 Alpha occ. eigenvalues -- -0.55262 -0.54998 -0.53147 -0.51678 -0.51245 Alpha occ. eigenvalues -- -0.50710 -0.48831 -0.46018 -0.44749 -0.44283 Alpha occ. eigenvalues -- -0.43111 -0.42948 -0.41806 -0.38769 Alpha virt. eigenvalues -- 0.00589 0.02029 0.03494 0.05500 0.07905 Alpha virt. eigenvalues -- 0.09006 0.09093 0.10267 0.11294 0.12023 Alpha virt. eigenvalues -- 0.12500 0.12519 0.12764 0.13222 0.13353 Alpha virt. eigenvalues -- 0.13573 0.14496 0.14956 0.15745 0.16083 Alpha virt. eigenvalues -- 0.16084 0.16585 0.16670 0.17953 0.18793 Alpha virt. eigenvalues -- 0.19332 0.21981 0.22386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.068001 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163013 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163014 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.068001 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165546 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165547 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 0.854500 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901185 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877227 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901184 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877227 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854500 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 4.136592 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856950 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136593 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856949 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694980 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694980 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 6.255345 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.255347 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249098 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902111 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902108 Mulliken charges: 1 1 C -0.068001 2 C -0.163013 3 C -0.163014 4 C -0.068001 5 C -0.165546 6 C -0.165547 7 H 0.145500 8 H 0.098815 9 H 0.122773 10 H 0.098816 11 H 0.122773 12 H 0.145500 13 C -0.136592 14 H 0.143050 15 C -0.136593 16 H 0.143051 17 C 0.305020 18 C 0.305020 19 O -0.255345 20 O -0.255347 21 O -0.249098 22 H 0.097889 23 H 0.097892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054772 2 C -0.017514 3 C -0.017514 4 C 0.054772 5 C 0.031158 6 C 0.031160 13 C 0.006458 15 C 0.006458 17 C 0.305020 18 C 0.305020 19 O -0.255345 20 O -0.255347 21 O -0.249098 APT charges: 1 1 C -0.068001 2 C -0.163013 3 C -0.163014 4 C -0.068001 5 C -0.165546 6 C -0.165547 7 H 0.145500 8 H 0.098815 9 H 0.122773 10 H 0.098816 11 H 0.122773 12 H 0.145500 13 C -0.136592 14 H 0.143050 15 C -0.136593 16 H 0.143051 17 C 0.305020 18 C 0.305020 19 O -0.255345 20 O -0.255347 21 O -0.249098 22 H 0.097889 23 H 0.097892 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054772 2 C -0.017514 3 C -0.017514 4 C 0.054772 5 C 0.031158 6 C 0.031160 13 C 0.006458 15 C 0.006458 17 C 0.305020 18 C 0.305020 19 O -0.255345 20 O -0.255347 21 O -0.249098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9063 Y= -0.0007 Z= -1.7644 Tot= 5.2139 N-N= 4.760980461644D+02 E-N=-8.537916710499D+02 KE=-4.741738361281D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.829 -0.023 94.435 9.184 0.046 39.727 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 -0.000196297 0.000006014 0.000188223 2 6 -0.000044489 -0.000000434 -0.000179076 3 6 -0.000044432 0.000000910 -0.000179269 4 6 -0.000196136 -0.000006338 0.000187911 5 6 -0.000802700 0.000011047 0.000193999 6 6 -0.000802494 -0.000011481 0.000194127 7 1 0.000003433 -0.000000754 -0.000028215 8 1 -0.000069306 0.000005259 -0.000027969 9 1 -0.000015917 -0.000001816 0.000013693 10 1 -0.000069305 -0.000005254 -0.000028056 11 1 -0.000015957 0.000001788 0.000013745 12 1 0.000003442 0.000000822 -0.000028247 13 6 0.000009271 0.000001908 0.000490884 14 1 -0.000002173 0.000007692 0.000036496 15 6 0.000009301 -0.000003052 0.000490733 16 1 -0.000002145 -0.000007804 0.000036469 17 6 0.000294043 0.000018258 0.000022323 18 6 0.000293800 -0.000018440 0.000022422 19 8 0.000579938 -0.000094910 -0.000202470 20 8 0.000580933 0.000095644 -0.000203299 21 8 0.000696385 0.000001037 -0.001108028 22 1 -0.000104632 -0.000004860 0.000046796 23 1 -0.000104560 0.000004762 0.000046809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108028 RMS 0.000262819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000072 at pt 39 Maximum DWI gradient std dev = 0.015382574 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26274 NET REACTION COORDINATE UP TO THIS POINT = 5.55160 # OF POINTS ALONG THE PATH = 71 # 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 -1.187779 -1.289882 -0.041086 2 6 0 -2.406443 -0.672480 -0.669727 3 6 0 -2.407001 0.671553 -0.668623 4 6 0 -1.188840 1.288933 -0.038986 5 6 0 -1.094748 0.761136 1.399884 6 6 0 -1.094151 -0.764359 1.398645 7 1 0 -3.196501 -1.316473 -1.064835 8 1 0 -1.962497 -1.154075 1.987350 9 1 0 -1.216736 2.406635 -0.052872 10 1 0 -1.963376 1.149215 1.989255 11 1 0 -1.214753 -2.407583 -0.056800 12 1 0 -3.197593 1.315539 -1.062673 13 6 0 0.027598 -0.773905 -0.826701 14 1 0 0.008545 -1.181934 -1.870055 15 6 0 0.026941 0.775241 -0.825475 16 1 0 0.007483 1.184906 -1.868181 17 6 0 1.339993 -1.142110 -0.174041 18 6 0 1.339056 1.143530 -0.172303 19 8 0 1.870660 2.209868 0.089287 20 8 0 1.872449 -2.208408 0.085976 21 8 0 2.065001 0.000741 0.178070 22 1 0 -0.159523 1.152011 1.878171 23 1 0 -0.158639 -1.155280 1.876332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503834 0.000000 3 C 2.393226 1.344033 0.000000 4 C 2.578816 2.393226 1.503834 0.000000 5 C 2.508331 2.838853 2.451276 1.535502 0.000000 6 C 1.535502 2.451268 2.838840 2.508337 1.525495 7 H 2.254713 1.093174 2.175441 3.445462 3.848203 8 H 2.175588 2.736618 3.253413 3.266936 2.183149 9 H 3.696650 3.358104 2.192348 1.118137 2.198419 10 H 3.266961 3.253470 2.736654 2.175589 1.119142 11 H 1.118137 2.192348 3.358104 3.696650 3.489572 12 H 3.445462 2.175441 1.093174 2.254713 3.285347 13 C 1.536414 2.441206 2.835774 2.521015 2.928087 14 H 2.188143 2.744539 3.273181 3.300262 3.960464 15 C 2.521020 2.835756 2.441194 1.536415 2.492109 16 H 3.300228 3.273105 2.744486 2.188142 3.474873 17 C 2.535576 3.808154 4.192129 3.510442 3.468076 18 C 3.510500 4.192145 3.808154 2.535581 2.922566 19 O 4.649656 5.213218 4.608603 3.197674 3.551075 20 O 3.197629 4.608588 5.213184 4.649570 4.398727 21 O 3.506325 4.600630 4.600617 3.506285 3.472037 22 H 3.271651 3.856060 3.430475 2.180305 1.120798 23 H 2.180308 3.430472 3.856066 3.271687 2.185396 6 7 8 9 10 6 C 0.000000 7 H 3.285337 0.000000 8 H 1.119142 3.296206 0.000000 9 H 3.489574 4.336482 4.171010 0.000000 10 H 2.183148 4.114327 2.303292 2.511744 0.000000 11 H 2.198420 2.476688 2.511762 4.814220 4.171042 12 H 3.848185 2.632013 4.114255 2.476688 3.296243 13 C 2.492103 3.278095 3.467549 3.501859 3.948668 14 H 3.474868 3.307385 4.331900 4.204913 4.921077 15 C 2.928126 3.850083 3.948685 2.192054 3.467553 16 H 3.960477 4.143402 4.921054 2.507326 4.331901 17 C 2.922515 4.626412 3.946922 4.375516 4.565333 18 C 3.468200 5.236363 4.565451 2.853379 3.946950 19 O 4.398926 6.280382 5.441678 3.096925 4.408480 20 O 3.550928 5.273914 4.408362 5.555265 5.441475 21 O 3.472091 5.564464 4.563752 4.075716 4.563683 22 H 2.185394 4.896727 2.929278 2.533911 1.807272 23 H 1.120798 4.231436 1.807272 4.186722 2.929254 11 12 13 14 15 11 H 0.000000 12 H 4.336482 0.000000 13 C 2.192052 3.850106 0.000000 14 H 2.507303 4.143496 1.120464 0.000000 15 C 3.501862 3.278080 1.549146 2.218562 0.000000 16 H 4.204871 3.307329 2.218563 2.366841 1.120464 17 C 2.853401 5.236353 1.511264 2.156572 2.413443 18 C 4.375579 4.626395 2.413444 3.171814 1.511263 19 O 5.555356 5.273901 3.624750 4.337144 2.508833 20 O 3.096914 6.280360 2.508835 2.890302 3.624748 21 O 4.075779 5.564444 2.400135 3.134095 2.400133 22 H 4.186685 4.231451 3.325733 4.418681 2.736134 23 H 2.533898 4.896728 2.736151 3.750210 3.325825 16 17 18 19 20 16 H 0.000000 17 C 3.171860 0.000000 18 C 2.156571 2.285641 0.000000 19 O 2.890269 3.403926 1.219881 0.000000 20 O 4.337212 1.219881 3.403925 4.418278 0.000000 21 O 3.134130 1.398473 1.398473 2.219436 2.219435 22 H 3.750216 3.423903 2.539734 2.905307 4.316629 23 H 4.418761 2.539705 3.424109 4.316922 2.905128 21 22 23 21 O 0.000000 22 H 3.027254 0.000000 23 H 3.027383 2.307292 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): 1.2964325 0.9082712 0.6770641 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 475.7433894061 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= -0.000802 0.000000 0.000271 Rot= 1.000000 0.000000 0.000168 0.000000 Ang= 0.02 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) = -0.159865293600 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.24D-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=5.81D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.51D-05 Max=6.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.73D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.74D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.18D-07 Max=3.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.61D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.64D-09 Max=8.04D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.59412 -1.48226 -1.45401 -1.37378 -1.21536 Alpha occ. eigenvalues -- -1.21109 -1.17966 -0.97459 -0.90119 -0.87243 Alpha occ. eigenvalues -- -0.84133 -0.79514 -0.69166 -0.68098 -0.66655 Alpha occ. eigenvalues -- -0.66051 -0.63037 -0.59914 -0.58571 -0.56760 Alpha occ. eigenvalues -- -0.55265 -0.54991 -0.53141 -0.51675 -0.51236 Alpha occ. eigenvalues -- -0.50705 -0.48869 -0.46010 -0.44741 -0.44291 Alpha occ. eigenvalues -- -0.43111 -0.42947 -0.41804 -0.38779 Alpha virt. eigenvalues -- 0.00595 0.02013 0.03492 0.05505 0.07894 Alpha virt. eigenvalues -- 0.08995 0.09100 0.10262 0.11286 0.12025 Alpha virt. eigenvalues -- 0.12501 0.12508 0.12757 0.13213 0.13349 Alpha virt. eigenvalues -- 0.13565 0.14489 0.14957 0.15744 0.16074 Alpha virt. eigenvalues -- 0.16078 0.16580 0.16666 0.17943 0.18791 Alpha virt. eigenvalues -- 0.19323 0.21984 0.22400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067530 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163254 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067530 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165054 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165055 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 0.854465 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901254 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877356 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901254 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877356 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854464 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 4.136651 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857287 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136652 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857286 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694945 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694945 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 6.255146 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.255147 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249229 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902444 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902442 Mulliken charges: 1 1 C -0.067530 2 C -0.163254 3 C -0.163254 4 C -0.067530 5 C -0.165054 6 C -0.165055 7 H 0.145535 8 H 0.098746 9 H 0.122644 10 H 0.098746 11 H 0.122644 12 H 0.145536 13 C -0.136651 14 H 0.142713 15 C -0.136652 16 H 0.142714 17 C 0.305055 18 C 0.305055 19 O -0.255146 20 O -0.255147 21 O -0.249229 22 H 0.097556 23 H 0.097558 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055114 2 C -0.017718 3 C -0.017718 4 C 0.055114 5 C 0.031248 6 C 0.031249 13 C 0.006062 15 C 0.006061 17 C 0.305055 18 C 0.305055 19 O -0.255146 20 O -0.255147 21 O -0.249229 APT charges: 1 1 C -0.067530 2 C -0.163254 3 C -0.163254 4 C -0.067530 5 C -0.165054 6 C -0.165055 7 H 0.145535 8 H 0.098746 9 H 0.122644 10 H 0.098746 11 H 0.122644 12 H 0.145536 13 C -0.136651 14 H 0.142713 15 C -0.136652 16 H 0.142714 17 C 0.305055 18 C 0.305055 19 O -0.255146 20 O -0.255147 21 O -0.249229 22 H 0.097556 23 H 0.097558 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055114 2 C -0.017718 3 C -0.017718 4 C 0.055114 5 C 0.031248 6 C 0.031249 13 C 0.006062 15 C 0.006061 17 C 0.305055 18 C 0.305055 19 O -0.255146 20 O -0.255147 21 O -0.249229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9400 Y= -0.0007 Z= -1.7376 Tot= 5.2367 N-N= 4.757433894061D+02 E-N=-8.530903530715D+02 KE=-4.740988492787D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.977 -0.023 94.402 9.137 0.046 39.622 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 -0.000102064 0.000011309 0.000130691 2 6 0.000035128 -0.000007220 -0.000116790 3 6 0.000035124 0.000007399 -0.000116989 4 6 -0.000102035 -0.000011502 0.000130370 5 6 -0.000399197 0.000009146 0.000118296 6 6 -0.000399032 -0.000009150 0.000118447 7 1 0.000018537 0.000004313 -0.000019304 8 1 -0.000025117 0.000005250 -0.000018522 9 1 -0.000007644 -0.000001990 0.000010861 10 1 -0.000025102 -0.000005223 -0.000018597 11 1 -0.000007653 0.000001973 0.000010914 12 1 0.000018554 -0.000004291 -0.000019338 13 6 0.000013477 0.000006006 0.000266935 14 1 -0.000001938 0.000003507 0.000020238 15 6 0.000013487 -0.000006589 0.000266844 16 1 -0.000001912 -0.000003566 0.000020221 17 6 0.000164220 0.000027049 0.000007892 18 6 0.000164092 -0.000027213 0.000008037 19 8 0.000241293 -0.000035493 -0.000143902 20 8 0.000241766 0.000035841 -0.000144741 21 8 0.000253083 0.000000475 -0.000565588 22 1 -0.000063558 -0.000004644 0.000026996 23 1 -0.000063510 0.000004611 0.000027029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565588 RMS 0.000131288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000087 at pt 73 Maximum DWI gradient std dev = 0.028317057 at pt 196 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26492 NET REACTION COORDINATE UP TO THIS POINT = 5.81651 # OF POINTS ALONG THE PATH = 72 # 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 -1.190968 -1.289916 -0.036389 2 6 0 -2.405288 -0.672498 -0.674612 3 6 0 -2.405848 0.671568 -0.673528 4 6 0 -1.192035 1.288964 -0.034320 5 6 0 -1.109978 0.761107 1.404909 6 6 0 -1.109365 -0.764304 1.403687 7 1 0 -3.191912 -1.316617 -1.076270 8 1 0 -1.982714 -1.154050 1.985031 9 1 0 -1.219909 2.406674 -0.048038 10 1 0 -1.983626 1.149219 1.986896 11 1 0 -1.217918 -2.407624 -0.051905 12 1 0 -3.193007 1.315680 -1.074147 13 6 0 0.027236 -0.773993 -0.817084 14 1 0 0.006698 -1.180152 -1.861650 15 6 0 0.026583 0.775305 -0.815863 16 1 0 0.005667 1.183093 -1.859786 17 6 0 1.344085 -1.142292 -0.174147 18 6 0 1.343140 1.143703 -0.172388 19 8 0 1.878226 2.209474 0.084448 20 8 0 1.880040 -2.208013 0.081079 21 8 0 2.075157 0.000748 0.164796 22 1 0 -0.178642 1.151969 1.890539 23 1 0 -0.177726 -1.155197 1.888711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504362 0.000000 3 C 2.393595 1.344067 0.000000 4 C 2.578881 2.393594 1.504362 0.000000 5 C 2.508106 2.838567 2.450958 1.535170 0.000000 6 C 1.535170 2.450954 2.838560 2.508109 1.525412 7 H 2.255181 1.093158 2.175541 3.445899 3.848069 8 H 2.175192 2.735720 3.252670 3.266691 2.183125 9 H 3.696721 3.358425 2.192778 1.118141 2.197961 10 H 3.266706 3.252703 2.735740 2.175192 1.119197 11 H 1.118141 2.192778 3.358425 3.696721 3.489243 12 H 3.445900 2.175541 1.093158 2.255181 3.285161 13 C 1.536126 2.438806 2.833753 2.520939 2.930365 14 H 2.185870 2.735772 3.265100 3.297367 3.960538 15 C 2.520942 2.833740 2.438799 1.536127 2.494755 16 H 3.297345 3.265052 2.735739 2.185870 3.475770 17 C 2.543082 3.811689 4.195410 3.516029 3.484073 18 C 3.516063 4.195417 3.811687 2.543084 2.941433 19 O 4.656210 5.218279 4.614430 3.207483 3.573618 20 O 3.207460 4.614425 5.218262 4.656159 4.416832 21 O 3.517650 4.607847 4.607839 3.517625 3.501586 22 H 3.271187 3.855728 3.430112 2.179637 1.120712 23 H 2.179638 3.430110 3.855731 3.271207 2.185264 6 7 8 9 10 6 C 0.000000 7 H 3.285155 0.000000 8 H 1.119197 3.295475 0.000000 9 H 3.489245 4.336928 4.170611 0.000000 10 H 2.183125 4.113792 2.303270 2.511059 0.000000 11 H 2.197961 2.477151 2.511069 4.814300 4.170630 12 H 3.848059 2.632298 4.113751 2.477151 3.295496 13 C 2.494751 3.274833 3.469321 3.501920 3.950268 14 H 3.475766 3.296445 4.330750 4.202269 4.919214 15 C 2.930389 3.847422 3.950278 2.191954 3.469325 16 H 3.960545 4.133637 4.919199 2.506315 4.330751 17 C 2.941402 4.628119 3.966078 4.380082 4.582007 18 C 3.484147 5.238021 4.582077 2.860031 3.966095 19 O 4.416950 6.283859 5.461902 3.107231 4.433661 20 O 3.573532 5.278139 4.433592 5.560728 5.461782 21 O 3.501619 5.569354 4.594902 4.085491 4.594861 22 H 2.185263 4.896496 2.929391 2.533102 1.807557 23 H 1.120712 4.231133 1.807556 4.186176 2.929377 11 12 13 14 15 11 H 0.000000 12 H 4.336929 0.000000 13 C 2.191953 3.847438 0.000000 14 H 2.506301 4.133697 1.120939 0.000000 15 C 3.501921 3.274824 1.549299 2.217629 0.000000 16 H 4.202243 3.296411 2.217629 2.363246 1.120939 17 C 2.860046 5.238017 1.510994 2.153533 2.413460 18 C 4.380120 4.628107 2.413461 3.168593 1.510993 19 O 5.560782 5.278126 3.624914 4.333530 2.509180 20 O 3.107229 6.283850 2.509182 2.887924 3.624913 21 O 4.085530 5.569342 2.399643 3.127223 2.399642 22 H 4.186155 4.231142 3.329105 4.421771 2.740184 23 H 2.533094 4.896497 2.740192 3.754975 3.329160 16 17 18 19 20 16 H 0.000000 17 C 3.168621 0.000000 18 C 2.153532 2.285995 0.000000 19 O 2.887903 3.403896 1.219898 0.000000 20 O 4.333571 1.219898 3.403896 4.417489 0.000000 21 O 3.127245 1.398530 1.398530 2.218943 2.218942 22 H 3.754981 3.441694 2.563505 2.934448 4.336104 23 H 4.421817 2.563485 3.441817 4.336279 2.934341 21 22 23 21 O 0.000000 22 H 3.063186 0.000000 23 H 3.063262 2.307167 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): 1.2962186 0.9035617 0.6745914 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 475.3998190654 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= -0.000785 0.000000 0.000282 Rot= 1.000000 0.000001 0.000180 0.000000 Ang= 0.02 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) = -0.159909103820 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.24D-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=5.81D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.50D-05 Max=6.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=1.72D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.72D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.17D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=5.58D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.54D-09 Max=7.90D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.59343 -1.48284 -1.45386 -1.37367 -1.21541 Alpha occ. eigenvalues -- -1.21098 -1.17971 -0.97496 -0.90157 -0.87235 Alpha occ. eigenvalues -- -0.84118 -0.79485 -0.69155 -0.68120 -0.66652 Alpha occ. eigenvalues -- -0.66011 -0.63042 -0.59973 -0.58573 -0.56733 Alpha occ. eigenvalues -- -0.55266 -0.54985 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44735 -0.44299 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41801 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03489 0.05509 0.07887 Alpha virt. eigenvalues -- 0.08988 0.09106 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13348 Alpha virt. eigenvalues -- 0.13558 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16073 0.16577 0.16663 0.17933 0.18791 Alpha virt. eigenvalues -- 0.19314 0.21987 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067025 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163524 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163524 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067025 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164541 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 0.854440 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901331 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901331 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854440 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 4.136843 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857610 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136844 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857610 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694827 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694827 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 6.254972 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254972 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249331 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902743 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902742 Mulliken charges: 1 1 C -0.067025 2 C -0.163524 3 C -0.163524 4 C -0.067025 5 C -0.164540 6 C -0.164541 7 H 0.145560 8 H 0.098669 9 H 0.122522 10 H 0.098669 11 H 0.122522 12 H 0.145560 13 C -0.136843 14 H 0.142390 15 C -0.136844 16 H 0.142390 17 C 0.305173 18 C 0.305173 19 O -0.254972 20 O -0.254972 21 O -0.249331 22 H 0.097257 23 H 0.097258 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055497 2 C -0.017964 3 C -0.017964 4 C 0.055497 5 C 0.031386 6 C 0.031386 13 C 0.005546 15 C 0.005546 17 C 0.305173 18 C 0.305173 19 O -0.254972 20 O -0.254972 21 O -0.249331 APT charges: 1 1 C -0.067025 2 C -0.163524 3 C -0.163524 4 C -0.067025 5 C -0.164540 6 C -0.164541 7 H 0.145560 8 H 0.098669 9 H 0.122522 10 H 0.098669 11 H 0.122522 12 H 0.145560 13 C -0.136843 14 H 0.142390 15 C -0.136844 16 H 0.142390 17 C 0.305173 18 C 0.305173 19 O -0.254972 20 O -0.254972 21 O -0.249331 22 H 0.097257 23 H 0.097258 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055497 2 C -0.017964 3 C -0.017964 4 C 0.055497 5 C 0.031386 6 C 0.031386 13 C 0.005546 15 C 0.005546 17 C 0.305173 18 C 0.305173 19 O -0.254972 20 O -0.254972 21 O -0.249331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9710 Y= -0.0008 Z= -1.7082 Tot= 5.2563 N-N= 4.753998190654D+02 E-N=-8.524105060351D+02 KE=-4.740269585291D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.100 -0.023 94.382 9.081 0.046 39.527 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 -0.000025251 0.000014816 0.000020565 2 6 0.000015884 -0.000011005 0.000003357 3 6 0.000015857 0.000010915 0.000003222 4 6 -0.000025212 -0.000014796 0.000020389 5 6 -0.000032879 0.000011362 -0.000003048 6 6 -0.000032730 -0.000011008 -0.000002956 7 1 0.000016181 0.000007978 0.000006656 8 1 0.000017311 0.000005859 -0.000015511 9 1 -0.000000973 -0.000002442 0.000001323 10 1 0.000017413 -0.000005862 -0.000015628 11 1 -0.000000988 0.000002446 0.000001361 12 1 0.000016241 -0.000008046 0.000006648 13 6 0.000023820 0.000006425 0.000035443 14 1 0.000002017 -0.000000110 0.000003359 15 6 0.000023721 -0.000006543 0.000035383 16 1 0.000002021 0.000000099 0.000003342 17 6 0.000058875 0.000016489 0.000008246 18 6 0.000058786 -0.000016872 0.000008332 19 8 -0.000000712 -0.000025757 -0.000024504 20 8 -0.000000752 0.000025967 -0.000025102 21 8 -0.000093324 0.000000076 -0.000073636 22 1 -0.000027686 -0.000005053 0.000001345 23 1 -0.000027621 0.000005061 0.000001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093324 RMS 0.000023253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000088 at pt 191 Maximum DWI gradient std dev = 0.130529940 at pt 415 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.190919 -1.289913 -0.036385 2 6 0 -2.405229 -0.672498 -0.674555 3 6 0 -2.405788 0.671569 -0.673470 4 6 0 -1.191985 1.288961 -0.034314 5 6 0 -1.109993 0.761105 1.404882 6 6 0 -1.109382 -0.764306 1.403659 7 1 0 -3.191844 -1.316619 -1.076157 8 1 0 -1.982782 -1.154028 1.984884 9 1 0 -1.219847 2.406669 -0.048036 10 1 0 -1.983691 1.149194 1.986752 11 1 0 -1.217857 -2.407621 -0.051906 12 1 0 -3.192939 1.315683 -1.074031 13 6 0 0.027273 -0.773990 -0.817102 14 1 0 0.006721 -1.180155 -1.861663 15 6 0 0.026620 0.775302 -0.815881 16 1 0 0.005687 1.183096 -1.859800 17 6 0 1.344102 -1.142287 -0.174185 18 6 0 1.343157 1.143699 -0.172427 19 8 0 1.878171 2.209473 0.084486 20 8 0 1.879984 -2.208011 0.081121 21 8 0 2.075057 0.000749 0.164739 22 1 0 -0.178794 1.151989 1.890675 23 1 0 -0.177881 -1.155222 1.888847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504330 0.000000 3 C 2.393573 1.344067 0.000000 4 C 2.578874 2.393572 1.504330 0.000000 5 C 2.508082 2.838470 2.450846 1.535135 0.000000 6 C 1.535135 2.450841 2.838462 2.508085 1.525412 7 H 2.255114 1.093133 2.175530 3.445855 3.847934 8 H 2.175095 2.735498 3.252473 3.266606 2.183094 9 H 3.696714 3.358411 2.192760 1.118140 2.197935 10 H 3.266621 3.252508 2.735520 2.175095 1.119166 11 H 1.118140 2.192760 3.358412 3.696714 3.489225 12 H 3.445856 2.175530 1.093133 2.255115 3.285000 13 C 1.536127 2.438788 2.833735 2.520935 2.930376 14 H 2.185870 2.735771 3.265100 3.297367 3.960538 15 C 2.520938 2.833723 2.438780 1.536128 2.494770 16 H 3.297345 3.265050 2.735736 2.185870 3.475769 17 C 2.543052 3.811634 4.195358 3.516001 3.484098 18 C 3.516037 4.195367 3.811632 2.543054 2.941467 19 O 4.656138 5.218181 4.614320 3.207384 3.573561 20 O 3.207360 4.614314 5.218163 4.656085 4.416781 21 O 3.517507 4.607671 4.607663 3.517481 3.501520 22 H 3.271214 3.855667 3.430035 2.179656 1.120677 23 H 2.179657 3.430033 3.855671 3.271236 2.185261 6 7 8 9 10 6 C 0.000000 7 H 3.284994 0.000000 8 H 1.119166 3.295184 0.000000 9 H 3.489227 4.336898 4.170539 0.000000 10 H 2.183093 4.113548 2.303223 2.510988 0.000000 11 H 2.197936 2.477096 2.511000 4.814292 4.170558 12 H 3.847923 2.632303 4.113504 2.477097 3.295207 13 C 2.494766 3.274794 3.469276 3.501909 3.950216 14 H 3.475766 3.296432 4.330673 4.202264 4.919136 15 C 2.930401 3.847387 3.950227 2.191946 3.469279 16 H 3.960545 4.133628 4.919121 2.506303 4.330674 17 C 2.941435 4.628040 3.966090 4.380050 4.582001 18 C 3.484175 5.237951 4.582075 2.859993 3.966107 19 O 4.416905 6.283746 5.461832 3.107115 4.433597 20 O 3.573472 5.278003 4.433526 5.560657 5.461707 21 O 3.501554 5.569158 4.594833 4.085354 4.594790 22 H 2.185260 4.896385 2.929327 2.533103 1.807455 23 H 1.120676 4.230989 1.807454 4.186201 2.929312 11 12 13 14 15 11 H 0.000000 12 H 4.336898 0.000000 13 C 2.191945 3.847403 0.000000 14 H 2.506289 4.133690 1.120938 0.000000 15 C 3.501910 3.274784 1.549293 2.217627 0.000000 16 H 4.202236 3.296395 2.217628 2.363252 1.120938 17 C 2.860009 5.237946 1.510968 2.153510 2.413438 18 C 4.380090 4.628027 2.413439 3.168577 1.510967 19 O 5.560714 5.277990 3.624877 4.333521 2.509133 20 O 3.107114 6.283736 2.509135 2.887908 3.624876 21 O 4.085395 5.569145 2.399510 3.127116 2.399509 22 H 4.186178 4.230998 3.329251 4.421917 2.740353 23 H 2.533095 4.896385 2.740362 3.755133 3.329309 16 17 18 19 20 16 H 0.000000 17 C 3.168606 0.000000 18 C 2.153510 2.285988 0.000000 19 O 2.887887 3.403885 1.219884 0.000000 20 O 4.333563 1.219884 3.403885 4.417485 0.000000 21 O 3.127138 1.398462 1.398461 2.218934 2.218933 22 H 3.755138 3.441883 2.563746 2.934569 4.336202 23 H 4.421966 2.563727 3.442012 4.336386 2.934458 21 22 23 21 O 0.000000 22 H 3.063340 0.000000 23 H 3.063420 2.307212 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): 1.2962316 0.9036020 0.6746118 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 475.4043689732 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= -0.000001 0.000000 0.000002 Rot= 1.000000 0.000000 0.000001 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) = -0.159909127665 A.U. after 8 cycles NFock= 7 Conv=0.43D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59347 -1.48287 -1.45387 -1.37370 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97499 -0.90157 -0.87237 Alpha occ. eigenvalues -- -0.84119 -0.79485 -0.69156 -0.68121 -0.66653 Alpha occ. eigenvalues -- -0.66012 -0.63042 -0.59973 -0.58573 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17934 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164540 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 0.854444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901343 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 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 4.136874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694790 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 6.254972 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254972 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249334 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902739 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902738 Mulliken charges: 1 1 C -0.067019 2 C -0.163522 3 C -0.163522 4 C -0.067020 5 C -0.164540 6 C -0.164540 7 H 0.145556 8 H 0.098657 9 H 0.122522 10 H 0.098657 11 H 0.122522 12 H 0.145556 13 C -0.136874 14 H 0.142388 15 C -0.136875 16 H 0.142388 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 22 H 0.097261 23 H 0.097262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055503 2 C -0.017966 3 C -0.017966 4 C 0.055503 5 C 0.031378 6 C 0.031379 13 C 0.005514 15 C 0.005514 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9704 Y= -0.0008 Z= -1.7082 Tot= 5.2557 N-N= 4.754043689732D+02 E-N=-8.524186454832D+02 KE=-4.740307169241D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.093 -0.023 94.383 9.080 0.046 39.526 Calling FoFJK, ICntrl= 2127 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 -0.000006485 -0.000000055 0.000009991 2 6 0.000002675 -0.000000081 -0.000009976 3 6 0.000002666 -0.000000008 -0.000010107 4 6 -0.000006538 0.000000086 0.000009775 5 6 -0.000031949 0.000000054 0.000010479 6 6 -0.000031840 0.000000219 0.000010599 7 1 0.000000838 -0.000000029 -0.000001973 8 1 -0.000003561 0.000000019 -0.000000433 9 1 -0.000000544 0.000000008 0.000000842 10 1 -0.000003580 0.000000004 -0.000000455 11 1 -0.000000538 -0.000000005 0.000000878 12 1 0.000000833 0.000000019 -0.000001999 13 6 -0.000000647 -0.000000177 0.000020135 14 1 -0.000000306 0.000000304 0.000001484 15 6 -0.000000619 0.000000098 0.000020109 16 1 -0.000000291 -0.000000314 0.000001479 17 6 0.000008271 -0.000000420 0.000000388 18 6 0.000008222 0.000000344 0.000000546 19 8 0.000023212 -0.000000940 -0.000019039 20 8 0.000023398 0.000000864 -0.000019570 21 8 0.000023587 -0.000000029 -0.000027579 22 1 -0.000003411 0.000000006 0.000002209 23 1 -0.000003394 0.000000033 0.000002218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031949 RMS 0.000010019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000832571 Magnitude of analytic gradient = 0.0000832202 Magnitude of difference = 0.0000001071 Angle between gradients (degrees)= 0.0692 Pt 73 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172162755 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.190918 -1.289913 -0.036385 2 6 0 -2.405227 -0.672498 -0.674555 3 6 0 -2.405786 0.671569 -0.673469 4 6 0 -1.191984 1.288961 -0.034313 5 6 0 -1.109994 0.761105 1.404883 6 6 0 -1.109383 -0.764306 1.403659 7 1 0 -3.191843 -1.316618 -1.076156 8 1 0 -1.982785 -1.154028 1.984882 9 1 0 -1.219846 2.406669 -0.048035 10 1 0 -1.983694 1.149193 1.986750 11 1 0 -1.217855 -2.407621 -0.051906 12 1 0 -3.192938 1.315684 -1.074030 13 6 0 0.027274 -0.773990 -0.817102 14 1 0 0.006721 -1.180155 -1.861663 15 6 0 0.026620 0.775302 -0.815881 16 1 0 0.005687 1.183096 -1.859800 17 6 0 1.344102 -1.142287 -0.174185 18 6 0 1.343158 1.143699 -0.172428 19 8 0 1.878171 2.209474 0.084483 20 8 0 1.879984 -2.208011 0.081119 21 8 0 2.075056 0.000749 0.164741 22 1 0 -0.178797 1.151988 1.890678 23 1 0 -0.177885 -1.155223 1.888849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504330 0.000000 3 C 2.393573 1.344067 0.000000 4 C 2.578874 2.393572 1.504330 0.000000 5 C 2.508082 2.838469 2.450845 1.535135 0.000000 6 C 1.535135 2.450840 2.838461 2.508085 1.525412 7 H 2.255114 1.093133 2.175530 3.445855 3.847932 8 H 2.175095 2.735495 3.252470 3.266605 2.183093 9 H 3.696714 3.358412 2.192760 1.118140 2.197935 10 H 3.266620 3.252506 2.735517 2.175095 1.119166 11 H 1.118140 2.192760 3.358412 3.696714 3.489225 12 H 3.445856 2.175530 1.093133 2.255114 3.284999 13 C 1.536127 2.438787 2.833735 2.520935 2.930377 14 H 2.185870 2.735770 3.265100 3.297367 3.960539 15 C 2.520938 2.833722 2.438779 1.536128 2.494772 16 H 3.297345 3.265049 2.735735 2.185869 3.475770 17 C 2.543051 3.811633 4.195357 3.516001 3.484099 18 C 3.516037 4.195366 3.811631 2.543053 2.941469 19 O 4.656138 5.218180 4.614319 3.207384 3.573564 20 O 3.207359 4.614313 5.218162 4.656085 4.416783 21 O 3.517505 4.607669 4.607661 3.517479 3.501519 22 H 3.271214 3.855666 3.430034 2.179656 1.120676 23 H 2.179657 3.430032 3.855670 3.271236 2.185261 6 7 8 9 10 6 C 0.000000 7 H 3.284993 0.000000 8 H 1.119166 3.295180 0.000000 9 H 3.489227 4.336898 4.170539 0.000000 10 H 2.183093 4.113545 2.303222 2.510988 0.000000 11 H 2.197936 2.477096 2.510999 4.814292 4.170558 12 H 3.847921 2.632303 4.113500 2.477097 3.295203 13 C 2.494767 3.274793 3.469276 3.501909 3.950217 14 H 3.475766 3.296431 4.330673 4.202264 4.919136 15 C 2.930402 3.847386 3.950227 2.191945 3.469279 16 H 3.960546 4.133627 4.919121 2.506303 4.330674 17 C 2.941437 4.628039 3.966092 4.380050 4.582003 18 C 3.484177 5.237950 4.582077 2.859992 3.966109 19 O 4.416908 6.283745 5.461835 3.107114 4.433601 20 O 3.573474 5.278001 4.433529 5.560657 5.461709 21 O 3.501554 5.569157 4.594834 4.085352 4.594790 22 H 2.185260 4.896384 2.929327 2.533103 1.807455 23 H 1.120676 4.230988 1.807454 4.186201 2.929312 11 12 13 14 15 11 H 0.000000 12 H 4.336898 0.000000 13 C 2.191945 3.847403 0.000000 14 H 2.506288 4.133690 1.120938 0.000000 15 C 3.501910 3.274784 1.549292 2.217627 0.000000 16 H 4.202236 3.296395 2.217628 2.363252 1.120938 17 C 2.860008 5.237946 1.510967 2.153510 2.413438 18 C 4.380090 4.628026 2.413439 3.168577 1.510966 19 O 5.560714 5.277988 3.624877 4.333520 2.509132 20 O 3.107112 6.283735 2.509134 2.887907 3.624876 21 O 4.085394 5.569144 2.399510 3.127116 2.399508 22 H 4.186178 4.230997 3.329253 4.421919 2.740356 23 H 2.533095 4.896384 2.740365 3.755136 3.329312 16 17 18 19 20 16 H 0.000000 17 C 3.168606 0.000000 18 C 2.153510 2.285988 0.000000 19 O 2.887886 3.403886 1.219884 0.000000 20 O 4.333563 1.219884 3.403885 4.417487 0.000000 21 O 3.127139 1.398462 1.398461 2.218934 2.218934 22 H 3.755141 3.441886 2.563751 2.934575 4.336205 23 H 4.421969 2.563732 3.442016 4.336391 2.934463 21 22 23 21 O 0.000000 22 H 3.063341 0.000000 23 H 3.063423 2.307212 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): 1.2962312 0.9036022 0.6746118 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 475.4043686639 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= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.159909127978 A.U. after 5 cycles NFock= 4 Conv=0.31D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59347 -1.48287 -1.45387 -1.37370 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97499 -0.90157 -0.87237 Alpha occ. eigenvalues -- -0.84119 -0.79485 -0.69156 -0.68121 -0.66653 Alpha occ. eigenvalues -- -0.66012 -0.63042 -0.59973 -0.58573 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17934 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164540 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 0.854444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901343 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 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 4.136874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694790 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 6.254972 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254972 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249334 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902739 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902738 Mulliken charges: 1 1 C -0.067019 2 C -0.163522 3 C -0.163522 4 C -0.067020 5 C -0.164540 6 C -0.164540 7 H 0.145556 8 H 0.098657 9 H 0.122522 10 H 0.098657 11 H 0.122522 12 H 0.145556 13 C -0.136874 14 H 0.142388 15 C -0.136875 16 H 0.142388 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 22 H 0.097261 23 H 0.097262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055503 2 C -0.017966 3 C -0.017966 4 C 0.055503 5 C 0.031378 6 C 0.031379 13 C 0.005514 15 C 0.005513 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9704 Y= -0.0008 Z= -1.7082 Tot= 5.2557 N-N= 4.754043686639D+02 E-N=-8.524186429783D+02 KE=-4.740307234784D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.093 -0.023 94.383 9.080 0.046 39.526 Calling FoFJK, ICntrl= 2127 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 -0.000006612 -0.000000060 0.000009965 2 6 0.000002523 -0.000000061 -0.000010096 3 6 0.000002505 -0.000000016 -0.000010243 4 6 -0.000006663 0.000000093 0.000009743 5 6 -0.000031832 0.000000058 0.000010519 6 6 -0.000031718 0.000000215 0.000010639 7 1 0.000000800 -0.000000045 -0.000002010 8 1 -0.000003526 0.000000016 -0.000000404 9 1 -0.000000558 0.000000009 0.000000840 10 1 -0.000003549 0.000000006 -0.000000426 11 1 -0.000000550 -0.000000007 0.000000876 12 1 0.000000806 0.000000026 -0.000002029 13 6 -0.000000747 -0.000000186 0.000020139 14 1 -0.000000312 0.000000303 0.000001484 15 6 -0.000000718 0.000000108 0.000020109 16 1 -0.000000294 -0.000000314 0.000001480 17 6 0.000008182 -0.000000425 0.000000477 18 6 0.000008137 0.000000357 0.000000620 19 8 0.000023370 -0.000000969 -0.000018949 20 8 0.000023565 0.000000887 -0.000019490 21 8 0.000023914 -0.000000034 -0.000027598 22 1 -0.000003371 0.000000002 0.000002174 23 1 -0.000003353 0.000000039 0.000002180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031832 RMS 0.000010029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000832936 Magnitude of analytic gradient = 0.0000833043 Magnitude of difference = 0.0000000844 Angle between gradients (degrees)= 0.0576 Pt 73 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172197413 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.190918 -1.289913 -0.036385 2 6 0 -2.405227 -0.672498 -0.674555 3 6 0 -2.405786 0.671569 -0.673469 4 6 0 -1.191984 1.288961 -0.034313 5 6 0 -1.109995 0.761105 1.404883 6 6 0 -1.109383 -0.764306 1.403660 7 1 0 -3.191843 -1.316618 -1.076156 8 1 0 -1.982785 -1.154028 1.984882 9 1 0 -1.219846 2.406669 -0.048035 10 1 0 -1.983694 1.149193 1.986750 11 1 0 -1.217855 -2.407621 -0.051906 12 1 0 -3.192938 1.315684 -1.074030 13 6 0 0.027274 -0.773990 -0.817102 14 1 0 0.006721 -1.180155 -1.861663 15 6 0 0.026620 0.775302 -0.815881 16 1 0 0.005687 1.183096 -1.859800 17 6 0 1.344102 -1.142287 -0.174185 18 6 0 1.343158 1.143699 -0.172428 19 8 0 1.878171 2.209474 0.084483 20 8 0 1.879984 -2.208011 0.081119 21 8 0 2.075056 0.000749 0.164741 22 1 0 -0.178797 1.151988 1.890678 23 1 0 -0.177884 -1.155223 1.888850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504330 0.000000 3 C 2.393573 1.344067 0.000000 4 C 2.578874 2.393572 1.504330 0.000000 5 C 2.508082 2.838469 2.450845 1.535135 0.000000 6 C 1.535135 2.450840 2.838461 2.508085 1.525412 7 H 2.255114 1.093133 2.175530 3.445855 3.847932 8 H 2.175095 2.735495 3.252470 3.266605 2.183093 9 H 3.696714 3.358412 2.192760 1.118140 2.197935 10 H 3.266620 3.252506 2.735517 2.175095 1.119166 11 H 1.118140 2.192760 3.358412 3.696714 3.489225 12 H 3.445856 2.175531 1.093133 2.255114 3.284999 13 C 1.536127 2.438787 2.833735 2.520935 2.930377 14 H 2.185870 2.735770 3.265100 3.297367 3.960539 15 C 2.520938 2.833722 2.438779 1.536128 2.494772 16 H 3.297345 3.265049 2.735735 2.185869 3.475770 17 C 2.543051 3.811633 4.195357 3.516001 3.484099 18 C 3.516037 4.195366 3.811631 2.543053 2.941469 19 O 4.656138 5.218180 4.614318 3.207384 3.573564 20 O 3.207359 4.614313 5.218162 4.656085 4.416783 21 O 3.517505 4.607669 4.607661 3.517479 3.501519 22 H 3.271214 3.855666 3.430034 2.179656 1.120676 23 H 2.179657 3.430032 3.855670 3.271236 2.185261 6 7 8 9 10 6 C 0.000000 7 H 3.284993 0.000000 8 H 1.119166 3.295180 0.000000 9 H 3.489227 4.336898 4.170539 0.000000 10 H 2.183093 4.113545 2.303222 2.510988 0.000000 11 H 2.197936 2.477096 2.510999 4.814292 4.170558 12 H 3.847922 2.632303 4.113500 2.477097 3.295203 13 C 2.494767 3.274793 3.469276 3.501909 3.950217 14 H 3.475766 3.296431 4.330673 4.202264 4.919136 15 C 2.930402 3.847386 3.950227 2.191945 3.469279 16 H 3.960546 4.133627 4.919121 2.506303 4.330674 17 C 2.941437 4.628039 3.966092 4.380050 4.582003 18 C 3.484177 5.237950 4.582077 2.859992 3.966109 19 O 4.416908 6.283745 5.461835 3.107114 4.433601 20 O 3.573474 5.278001 4.433529 5.560657 5.461709 21 O 3.501554 5.569157 4.594834 4.085352 4.594790 22 H 2.185260 4.896384 2.929327 2.533103 1.807454 23 H 1.120676 4.230988 1.807454 4.186201 2.929312 11 12 13 14 15 11 H 0.000000 12 H 4.336898 0.000000 13 C 2.191945 3.847403 0.000000 14 H 2.506288 4.133690 1.120938 0.000000 15 C 3.501910 3.274784 1.549292 2.217627 0.000000 16 H 4.202236 3.296395 2.217628 2.363252 1.120938 17 C 2.860008 5.237946 1.510967 2.153510 2.413438 18 C 4.380090 4.628026 2.413439 3.168577 1.510966 19 O 5.560714 5.277988 3.624877 4.333520 2.509132 20 O 3.107112 6.283735 2.509134 2.887907 3.624876 21 O 4.085394 5.569144 2.399510 3.127116 2.399508 22 H 4.186178 4.230997 3.329253 4.421919 2.740356 23 H 2.533095 4.896384 2.740365 3.755136 3.329312 16 17 18 19 20 16 H 0.000000 17 C 3.168606 0.000000 18 C 2.153510 2.285988 0.000000 19 O 2.887886 3.403886 1.219884 0.000000 20 O 4.333563 1.219884 3.403885 4.417487 0.000000 21 O 3.127139 1.398462 1.398461 2.218934 2.218934 22 H 3.755141 3.441886 2.563751 2.934575 4.336206 23 H 4.421969 2.563732 3.442016 4.336391 2.934463 21 22 23 21 O 0.000000 22 H 3.063341 0.000000 23 H 3.063423 2.307212 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): 1.2962312 0.9036022 0.6746119 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 475.4043682099 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= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.159909127975 A.U. after 2 cycles NFock= 1 Conv=0.16D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59347 -1.48287 -1.45387 -1.37370 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97499 -0.90157 -0.87237 Alpha occ. eigenvalues -- -0.84119 -0.79485 -0.69156 -0.68121 -0.66653 Alpha occ. eigenvalues -- -0.66012 -0.63042 -0.59973 -0.58573 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17934 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164540 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 0.854444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901343 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 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 4.136874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694790 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 6.254972 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254972 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249334 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902739 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902738 Mulliken charges: 1 1 C -0.067019 2 C -0.163522 3 C -0.163522 4 C -0.067020 5 C -0.164540 6 C -0.164540 7 H 0.145556 8 H 0.098657 9 H 0.122522 10 H 0.098657 11 H 0.122522 12 H 0.145556 13 C -0.136874 14 H 0.142388 15 C -0.136875 16 H 0.142388 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 22 H 0.097261 23 H 0.097262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055503 2 C -0.017966 3 C -0.017966 4 C 0.055503 5 C 0.031378 6 C 0.031379 13 C 0.005514 15 C 0.005513 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9704 Y= -0.0008 Z= -1.7082 Tot= 5.2557 N-N= 4.754043682099D+02 E-N=-8.524186422671D+02 KE=-4.740307228524D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.093 -0.023 94.383 9.080 0.046 39.526 Calling FoFJK, ICntrl= 2127 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 -0.000006620 -0.000000063 0.000009949 2 6 0.000002490 -0.000000096 -0.000010124 3 6 0.000002470 0.000000016 -0.000010252 4 6 -0.000006672 0.000000096 0.000009733 5 6 -0.000031829 0.000000052 0.000010518 6 6 -0.000031722 0.000000222 0.000010637 7 1 0.000000838 -0.000000014 -0.000001991 8 1 -0.000003539 0.000000014 -0.000000396 9 1 -0.000000558 0.000000008 0.000000840 10 1 -0.000003554 0.000000011 -0.000000416 11 1 -0.000000551 -0.000000006 0.000000875 12 1 0.000000840 -0.000000002 -0.000002010 13 6 -0.000000741 -0.000000184 0.000020149 14 1 -0.000000309 0.000000304 0.000001484 15 6 -0.000000716 0.000000106 0.000020117 16 1 -0.000000294 -0.000000314 0.000001480 17 6 0.000008213 -0.000000397 0.000000474 18 6 0.000008164 0.000000320 0.000000631 19 8 0.000023376 -0.000000954 -0.000018958 20 8 0.000023563 0.000000880 -0.000019479 21 8 0.000023851 -0.000000031 -0.000027614 22 1 -0.000003357 0.000000001 0.000002172 23 1 -0.000003341 0.000000033 0.000002182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031829 RMS 0.000010028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000833045 Magnitude of analytic gradient = 0.0000833019 Magnitude of difference = 0.0000000322 Angle between gradients (degrees)= 0.0221 Pt 73 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172201632 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.190918 -1.289913 -0.036385 2 6 0 -2.405227 -0.672498 -0.674555 3 6 0 -2.405786 0.671569 -0.673469 4 6 0 -1.191984 1.288960 -0.034313 5 6 0 -1.109994 0.761105 1.404883 6 6 0 -1.109384 -0.764306 1.403659 7 1 0 -3.191843 -1.316618 -1.076157 8 1 0 -1.982786 -1.154028 1.984882 9 1 0 -1.219846 2.406669 -0.048034 10 1 0 -1.983693 1.149193 1.986751 11 1 0 -1.217855 -2.407621 -0.051906 12 1 0 -3.192938 1.315684 -1.074029 13 6 0 0.027274 -0.773990 -0.817102 14 1 0 0.006721 -1.180155 -1.861663 15 6 0 0.026620 0.775302 -0.815881 16 1 0 0.005687 1.183096 -1.859800 17 6 0 1.344102 -1.142287 -0.174185 18 6 0 1.343158 1.143700 -0.172428 19 8 0 1.878171 2.209474 0.084483 20 8 0 1.879984 -2.208011 0.081119 21 8 0 2.075056 0.000749 0.164741 22 1 0 -0.178796 1.151988 1.890678 23 1 0 -0.177885 -1.155224 1.888850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504330 0.000000 3 C 2.393573 1.344067 0.000000 4 C 2.578874 2.393572 1.504330 0.000000 5 C 2.508082 2.838469 2.450845 1.535135 0.000000 6 C 1.535135 2.450840 2.838461 2.508085 1.525412 7 H 2.255114 1.093133 2.175530 3.445855 3.847933 8 H 2.175095 2.735495 3.252470 3.266605 2.183093 9 H 3.696714 3.358412 2.192760 1.118140 2.197935 10 H 3.266620 3.252506 2.735517 2.175095 1.119166 11 H 1.118140 2.192760 3.358412 3.696714 3.489225 12 H 3.445856 2.175530 1.093133 2.255114 3.284999 13 C 1.536127 2.438787 2.833735 2.520935 2.930377 14 H 2.185870 2.735770 3.265100 3.297368 3.960538 15 C 2.520938 2.833722 2.438779 1.536128 2.494772 16 H 3.297345 3.265049 2.735735 2.185869 3.475770 17 C 2.543051 3.811633 4.195357 3.516001 3.484099 18 C 3.516037 4.195366 3.811631 2.543053 2.941469 19 O 4.656138 5.218180 4.614319 3.207384 3.573564 20 O 3.207359 4.614313 5.218162 4.656084 4.416783 21 O 3.517505 4.607669 4.607661 3.517479 3.501519 22 H 3.271214 3.855666 3.430034 2.179656 1.120676 23 H 2.179657 3.430032 3.855670 3.271236 2.185261 6 7 8 9 10 6 C 0.000000 7 H 3.284993 0.000000 8 H 1.119166 3.295180 0.000000 9 H 3.489227 4.336898 4.170538 0.000000 10 H 2.183093 4.113545 2.303222 2.510988 0.000000 11 H 2.197936 2.477096 2.511000 4.814292 4.170558 12 H 3.847921 2.632303 4.113500 2.477097 3.295203 13 C 2.494767 3.274793 3.469276 3.501909 3.950217 14 H 3.475766 3.296431 4.330673 4.202264 4.919136 15 C 2.930402 3.847386 3.950227 2.191946 3.469279 16 H 3.960546 4.133627 4.919121 2.506303 4.330674 17 C 2.941437 4.628039 3.966092 4.380050 4.582003 18 C 3.484178 5.237950 4.582077 2.859992 3.966109 19 O 4.416908 6.283745 5.461835 3.107114 4.433601 20 O 3.573474 5.278002 4.433529 5.560657 5.461708 21 O 3.501554 5.569157 4.594834 4.085352 4.594789 22 H 2.185260 4.896384 2.929328 2.533104 1.807454 23 H 1.120676 4.230988 1.807454 4.186201 2.929312 11 12 13 14 15 11 H 0.000000 12 H 4.336898 0.000000 13 C 2.191945 3.847403 0.000000 14 H 2.506288 4.133690 1.120938 0.000000 15 C 3.501910 3.274784 1.549292 2.217627 0.000000 16 H 4.202236 3.296395 2.217628 2.363252 1.120938 17 C 2.860008 5.237946 1.510967 2.153510 2.413438 18 C 4.380090 4.628026 2.413439 3.168577 1.510966 19 O 5.560714 5.277988 3.624877 4.333520 2.509132 20 O 3.107112 6.283735 2.509134 2.887907 3.624876 21 O 4.085394 5.569144 2.399510 3.127116 2.399508 22 H 4.186178 4.230997 3.329253 4.421919 2.740355 23 H 2.533095 4.896384 2.740365 3.755136 3.329312 16 17 18 19 20 16 H 0.000000 17 C 3.168606 0.000000 18 C 2.153510 2.285988 0.000000 19 O 2.887886 3.403886 1.219884 0.000000 20 O 4.333563 1.219884 3.403885 4.417487 0.000000 21 O 3.127139 1.398462 1.398461 2.218934 2.218934 22 H 3.755141 3.441885 2.563750 2.934575 4.336205 23 H 4.421969 2.563732 3.442017 4.336392 2.934463 21 22 23 21 O 0.000000 22 H 3.063341 0.000000 23 H 3.063423 2.307212 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): 1.2962312 0.9036022 0.6746118 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 475.4043680280 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= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.159909127979 A.U. after 2 cycles NFock= 1 Conv=0.86D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59347 -1.48287 -1.45387 -1.37370 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97499 -0.90157 -0.87237 Alpha occ. eigenvalues -- -0.84119 -0.79485 -0.69156 -0.68121 -0.66653 Alpha occ. eigenvalues -- -0.66012 -0.63042 -0.59973 -0.58573 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17934 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164540 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 0.854444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901343 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 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 4.136874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694790 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 6.254972 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254972 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249334 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902739 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902738 Mulliken charges: 1 1 C -0.067019 2 C -0.163522 3 C -0.163522 4 C -0.067020 5 C -0.164540 6 C -0.164540 7 H 0.145556 8 H 0.098657 9 H 0.122522 10 H 0.098657 11 H 0.122522 12 H 0.145556 13 C -0.136874 14 H 0.142388 15 C -0.136875 16 H 0.142388 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 22 H 0.097261 23 H 0.097262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055503 2 C -0.017966 3 C -0.017966 4 C 0.055503 5 C 0.031378 6 C 0.031379 13 C 0.005514 15 C 0.005513 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9704 Y= -0.0008 Z= -1.7082 Tot= 5.2557 N-N= 4.754043680280D+02 E-N=-8.524186418348D+02 KE=-4.740307229845D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.093 -0.023 94.383 9.080 0.046 39.526 Calling FoFJK, ICntrl= 2127 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 -0.000006625 -0.000000063 0.000009970 2 6 0.000002475 -0.000000089 -0.000010050 3 6 0.000002504 -0.000000002 -0.000010308 4 6 -0.000006653 0.000000095 0.000009719 5 6 -0.000031854 0.000000057 0.000010512 6 6 -0.000031686 0.000000227 0.000010637 7 1 0.000000825 -0.000000027 -0.000001988 8 1 -0.000003523 0.000000004 -0.000000385 9 1 -0.000000559 0.000000008 0.000000833 10 1 -0.000003579 -0.000000002 -0.000000434 11 1 -0.000000549 -0.000000006 0.000000882 12 1 0.000000830 0.000000005 -0.000002026 13 6 -0.000000751 -0.000000184 0.000020139 14 1 -0.000000318 0.000000302 0.000001485 15 6 -0.000000706 0.000000104 0.000020114 16 1 -0.000000288 -0.000000314 0.000001480 17 6 0.000008187 -0.000000389 0.000000530 18 6 0.000008186 0.000000339 0.000000535 19 8 0.000023323 -0.000000968 -0.000018815 20 8 0.000023572 0.000000871 -0.000019541 21 8 0.000023892 -0.000000041 -0.000027653 22 1 -0.000003375 0.000000021 0.000002191 23 1 -0.000003329 0.000000050 0.000002173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031854 RMS 0.000010027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000832979 Magnitude of analytic gradient = 0.0000832867 Magnitude of difference = 0.0000002300 Angle between gradients (degrees)= 0.1580 Pt 73 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172201275 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.190918 -1.289913 -0.036384 2 6 0 -2.405227 -0.672499 -0.674554 3 6 0 -2.405786 0.671568 -0.673470 4 6 0 -1.191984 1.288961 -0.034315 5 6 0 -1.109996 0.761106 1.404882 6 6 0 -1.109382 -0.764305 1.403660 7 1 0 -3.191843 -1.316620 -1.076154 8 1 0 -1.982782 -1.154028 1.984884 9 1 0 -1.219846 2.406670 -0.048037 10 1 0 -1.983698 1.149193 1.986748 11 1 0 -1.217854 -2.407621 -0.051904 12 1 0 -3.192938 1.315682 -1.074032 13 6 0 0.027274 -0.773990 -0.817102 14 1 0 0.006720 -1.180155 -1.861663 15 6 0 0.026620 0.775302 -0.815881 16 1 0 0.005688 1.183096 -1.859800 17 6 0 1.344102 -1.142287 -0.174186 18 6 0 1.343157 1.143699 -0.172427 19 8 0 1.878170 2.209473 0.084487 20 8 0 1.879984 -2.208012 0.081117 21 8 0 2.075056 0.000748 0.164740 22 1 0 -0.178800 1.151992 1.890678 23 1 0 -0.177881 -1.155219 1.888849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504330 0.000000 3 C 2.393573 1.344067 0.000000 4 C 2.578874 2.393572 1.504330 0.000000 5 C 2.508082 2.838468 2.450844 1.535135 0.000000 6 C 1.535135 2.450840 2.838462 2.508085 1.525412 7 H 2.255114 1.093133 2.175530 3.445855 3.847931 8 H 2.175095 2.735497 3.252473 3.266606 2.183093 9 H 3.696714 3.358412 2.192760 1.118140 2.197935 10 H 3.266619 3.252503 2.735515 2.175095 1.119166 11 H 1.118140 2.192760 3.358412 3.696714 3.489225 12 H 3.445856 2.175530 1.093133 2.255114 3.284998 13 C 1.536127 2.438787 2.833734 2.520935 2.930378 14 H 2.185870 2.735769 3.265098 3.297367 3.960539 15 C 2.520938 2.833722 2.438779 1.536128 2.494772 16 H 3.297345 3.265051 2.735736 2.185869 3.475770 17 C 2.543051 3.811633 4.195357 3.516002 3.484101 18 C 3.516036 4.195366 3.811631 2.543053 2.941469 19 O 4.656137 5.218179 4.614318 3.207382 3.573562 20 O 3.207359 4.614312 5.218162 4.656085 4.416786 21 O 3.517505 4.607669 4.607662 3.517480 3.501522 22 H 3.271215 3.855666 3.430034 2.179656 1.120676 23 H 2.179657 3.430033 3.855670 3.271235 2.185261 6 7 8 9 10 6 C 0.000000 7 H 3.284993 0.000000 8 H 1.119166 3.295182 0.000000 9 H 3.489227 4.336898 4.170540 0.000000 10 H 2.183093 4.113541 2.303222 2.510988 0.000000 11 H 2.197935 2.477096 2.510999 4.814292 4.170557 12 H 3.847923 2.632303 4.113504 2.477097 3.295201 13 C 2.494767 3.274793 3.469276 3.501909 3.950217 14 H 3.475766 3.296431 4.330673 4.202263 4.919135 15 C 2.930401 3.847387 3.950228 2.191945 3.469280 16 H 3.960546 4.133629 4.919122 2.506303 4.330674 17 C 2.941437 4.628039 3.966091 4.380051 4.582005 18 C 3.484175 5.237950 4.582075 2.859992 3.966110 19 O 4.416903 6.283745 5.461831 3.107113 4.433600 20 O 3.573475 5.278001 4.433529 5.560658 5.461711 21 O 3.501553 5.569157 4.594832 4.085353 4.594793 22 H 2.185260 4.896383 2.929326 2.533103 1.807455 23 H 1.120676 4.230988 1.807454 4.186200 2.929313 11 12 13 14 15 11 H 0.000000 12 H 4.336898 0.000000 13 C 2.191945 3.847402 0.000000 14 H 2.506289 4.133688 1.120938 0.000000 15 C 3.501910 3.274784 1.549292 2.217627 0.000000 16 H 4.202237 3.296395 2.217628 2.363252 1.120938 17 C 2.860008 5.237945 1.510967 2.153510 2.413438 18 C 4.380089 4.628026 2.413439 3.168578 1.510966 19 O 5.560712 5.277988 3.624877 4.333521 2.509132 20 O 3.107112 6.283735 2.509134 2.887907 3.624876 21 O 4.085393 5.569144 2.399510 3.127117 2.399508 22 H 4.186180 4.230996 3.329256 4.421922 2.740357 23 H 2.533096 4.896384 2.740364 3.755135 3.329309 16 17 18 19 20 16 H 0.000000 17 C 3.168605 0.000000 18 C 2.153510 2.285988 0.000000 19 O 2.887887 3.403886 1.219884 0.000000 20 O 4.333562 1.219884 3.403885 4.417487 0.000000 21 O 3.127138 1.398462 1.398461 2.218934 2.218934 22 H 3.755142 3.441891 2.563753 2.934573 4.336212 23 H 4.421966 2.563730 3.442011 4.336384 2.934464 21 22 23 21 O 0.000000 22 H 3.063347 0.000000 23 H 3.063420 2.307212 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): 1.2962312 0.9036022 0.6746119 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 475.4043692702 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= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.159909127949 A.U. after 4 cycles NFock= 3 Conv=0.94D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59347 -1.48287 -1.45387 -1.37370 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97499 -0.90157 -0.87237 Alpha occ. eigenvalues -- -0.84119 -0.79485 -0.69156 -0.68121 -0.66653 Alpha occ. eigenvalues -- -0.66012 -0.63042 -0.59973 -0.58573 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17934 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164540 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 0.854444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901343 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 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 4.136874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694790 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 6.254972 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254972 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249334 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902739 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902738 Mulliken charges: 1 1 C -0.067019 2 C -0.163522 3 C -0.163522 4 C -0.067020 5 C -0.164540 6 C -0.164540 7 H 0.145556 8 H 0.098657 9 H 0.122522 10 H 0.098657 11 H 0.122522 12 H 0.145556 13 C -0.136874 14 H 0.142388 15 C -0.136875 16 H 0.142388 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 22 H 0.097261 23 H 0.097262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055503 2 C -0.017966 3 C -0.017966 4 C 0.055503 5 C 0.031378 6 C 0.031379 13 C 0.005514 15 C 0.005513 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9704 Y= -0.0008 Z= -1.7082 Tot= 5.2557 N-N= 4.754043692702D+02 E-N=-8.524186444843D+02 KE=-4.740307231349D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.093 -0.023 94.383 9.080 0.046 39.526 Calling FoFJK, ICntrl= 2127 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 -0.000006602 -0.000000060 0.000009952 2 6 0.000002525 -0.000000095 -0.000010168 3 6 0.000002463 -0.000000012 -0.000010195 4 6 -0.000006683 0.000000098 0.000009736 5 6 -0.000031828 0.000000079 0.000010511 6 6 -0.000031720 0.000000248 0.000010639 7 1 0.000000831 -0.000000023 -0.000002004 8 1 -0.000003561 0.000000016 -0.000000397 9 1 -0.000000557 0.000000009 0.000000841 10 1 -0.000003531 0.000000013 -0.000000417 11 1 -0.000000552 -0.000000006 0.000000873 12 1 0.000000820 0.000000012 -0.000002014 13 6 -0.000000726 -0.000000186 0.000020142 14 1 -0.000000306 0.000000303 0.000001485 15 6 -0.000000723 0.000000100 0.000020107 16 1 -0.000000299 -0.000000314 0.000001479 17 6 0.000008227 -0.000000413 0.000000414 18 6 0.000008123 0.000000281 0.000000717 19 8 0.000023405 -0.000000932 -0.000019006 20 8 0.000023565 0.000000890 -0.000019473 21 8 0.000023830 -0.000000024 -0.000027577 22 1 -0.000003359 -0.000000010 0.000002158 23 1 -0.000003340 0.000000023 0.000002197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031828 RMS 0.000010027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000832946 Magnitude of analytic gradient = 0.0000832930 Magnitude of difference = 0.0000002341 Angle between gradients (degrees)= 0.1610 Pt 73 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172203971 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.190918 -1.289913 -0.036385 2 6 0 -2.405227 -0.672498 -0.674555 3 6 0 -2.405786 0.671569 -0.673469 4 6 0 -1.191984 1.288960 -0.034313 5 6 0 -1.109995 0.761105 1.404883 6 6 0 -1.109383 -0.764306 1.403659 7 1 0 -3.191843 -1.316619 -1.076157 8 1 0 -1.982785 -1.154028 1.984882 9 1 0 -1.219846 2.406669 -0.048035 10 1 0 -1.983694 1.149193 1.986750 11 1 0 -1.217855 -2.407621 -0.051906 12 1 0 -3.192938 1.315683 -1.074029 13 6 0 0.027274 -0.773990 -0.817102 14 1 0 0.006721 -1.180155 -1.861663 15 6 0 0.026620 0.775302 -0.815881 16 1 0 0.005687 1.183097 -1.859800 17 6 0 1.344102 -1.142287 -0.174185 18 6 0 1.343158 1.143700 -0.172427 19 8 0 1.878171 2.209474 0.084483 20 8 0 1.879984 -2.208011 0.081119 21 8 0 2.075056 0.000749 0.164741 22 1 0 -0.178797 1.151988 1.890678 23 1 0 -0.177885 -1.155223 1.888850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504330 0.000000 3 C 2.393573 1.344067 0.000000 4 C 2.578874 2.393572 1.504330 0.000000 5 C 2.508082 2.838469 2.450845 1.535135 0.000000 6 C 1.535135 2.450840 2.838461 2.508085 1.525412 7 H 2.255114 1.093133 2.175530 3.445855 3.847932 8 H 2.175095 2.735495 3.252470 3.266605 2.183093 9 H 3.696714 3.358412 2.192760 1.118140 2.197935 10 H 3.266620 3.252506 2.735517 2.175095 1.119166 11 H 1.118140 2.192760 3.358412 3.696714 3.489225 12 H 3.445856 2.175530 1.093133 2.255114 3.284999 13 C 1.536127 2.438787 2.833735 2.520935 2.930377 14 H 2.185870 2.735770 3.265100 3.297367 3.960539 15 C 2.520937 2.833722 2.438779 1.536128 2.494772 16 H 3.297345 3.265049 2.735735 2.185869 3.475770 17 C 2.543051 3.811633 4.195357 3.516001 3.484099 18 C 3.516037 4.195366 3.811631 2.543053 2.941469 19 O 4.656138 5.218180 4.614319 3.207384 3.573564 20 O 3.207359 4.614313 5.218162 4.656085 4.416783 21 O 3.517505 4.607669 4.607661 3.517479 3.501519 22 H 3.271214 3.855666 3.430034 2.179656 1.120676 23 H 2.179657 3.430032 3.855670 3.271236 2.185261 6 7 8 9 10 6 C 0.000000 7 H 3.284993 0.000000 8 H 1.119166 3.295180 0.000000 9 H 3.489227 4.336898 4.170539 0.000000 10 H 2.183093 4.113545 2.303222 2.510988 0.000000 11 H 2.197936 2.477096 2.510999 4.814292 4.170558 12 H 3.847921 2.632303 4.113500 2.477097 3.295203 13 C 2.494767 3.274793 3.469276 3.501909 3.950217 14 H 3.475766 3.296431 4.330673 4.202264 4.919136 15 C 2.930402 3.847386 3.950227 2.191945 3.469279 16 H 3.960546 4.133627 4.919121 2.506303 4.330674 17 C 2.941437 4.628039 3.966092 4.380050 4.582003 18 C 3.484177 5.237950 4.582077 2.859992 3.966109 19 O 4.416908 6.283745 5.461835 3.107114 4.433601 20 O 3.573474 5.278001 4.433529 5.560657 5.461709 21 O 3.501554 5.569157 4.594833 4.085352 4.594789 22 H 2.185260 4.896384 2.929327 2.533103 1.807454 23 H 1.120676 4.230988 1.807454 4.186201 2.929312 11 12 13 14 15 11 H 0.000000 12 H 4.336898 0.000000 13 C 2.191945 3.847403 0.000000 14 H 2.506288 4.133690 1.120938 0.000000 15 C 3.501910 3.274784 1.549292 2.217627 0.000000 16 H 4.202236 3.296395 2.217628 2.363252 1.120938 17 C 2.860008 5.237946 1.510967 2.153510 2.413438 18 C 4.380090 4.628026 2.413439 3.168577 1.510967 19 O 5.560714 5.277988 3.624877 4.333520 2.509132 20 O 3.107112 6.283735 2.509134 2.887907 3.624876 21 O 4.085394 5.569144 2.399510 3.127117 2.399508 22 H 4.186178 4.230996 3.329253 4.421919 2.740356 23 H 2.533095 4.896384 2.740365 3.755136 3.329312 16 17 18 19 20 16 H 0.000000 17 C 3.168606 0.000000 18 C 2.153510 2.285988 0.000000 19 O 2.887886 3.403886 1.219884 0.000000 20 O 4.333563 1.219884 3.403885 4.417487 0.000000 21 O 3.127139 1.398462 1.398461 2.218934 2.218934 22 H 3.755141 3.441886 2.563751 2.934575 4.336206 23 H 4.421969 2.563732 3.442016 4.336391 2.934464 21 22 23 21 O 0.000000 22 H 3.063341 0.000000 23 H 3.063423 2.307212 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): 1.2962312 0.9036022 0.6746118 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 475.4043680488 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= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.159909127979 A.U. after 4 cycles NFock= 3 Conv=0.92D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59347 -1.48287 -1.45387 -1.37370 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97499 -0.90157 -0.87237 Alpha occ. eigenvalues -- -0.84119 -0.79485 -0.69156 -0.68121 -0.66653 Alpha occ. eigenvalues -- -0.66012 -0.63042 -0.59973 -0.58573 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17934 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164540 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 0.854444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901343 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 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 4.136874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694790 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 6.254972 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254972 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249334 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902739 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902738 Mulliken charges: 1 1 C -0.067019 2 C -0.163522 3 C -0.163522 4 C -0.067020 5 C -0.164540 6 C -0.164540 7 H 0.145556 8 H 0.098657 9 H 0.122522 10 H 0.098657 11 H 0.122522 12 H 0.145556 13 C -0.136874 14 H 0.142388 15 C -0.136875 16 H 0.142388 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 22 H 0.097261 23 H 0.097262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055503 2 C -0.017966 3 C -0.017966 4 C 0.055503 5 C 0.031378 6 C 0.031379 13 C 0.005514 15 C 0.005513 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9704 Y= -0.0008 Z= -1.7082 Tot= 5.2557 N-N= 4.754043680488D+02 E-N=-8.524186417957D+02 KE=-4.740307232216D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.093 -0.023 94.383 9.080 0.046 39.526 Calling FoFJK, ICntrl= 2127 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 -0.000006619 -0.000000061 0.000009952 2 6 0.000002506 -0.000000064 -0.000010067 3 6 0.000002526 -0.000000018 -0.000010272 4 6 -0.000006667 0.000000092 0.000009726 5 6 -0.000031819 0.000000039 0.000010513 6 6 -0.000031721 0.000000211 0.000010633 7 1 0.000000803 -0.000000040 -0.000002002 8 1 -0.000003526 0.000000018 -0.000000402 9 1 -0.000000559 0.000000009 0.000000841 10 1 -0.000003571 0.000000014 -0.000000413 11 1 -0.000000550 -0.000000007 0.000000875 12 1 0.000000804 0.000000031 -0.000002034 13 6 -0.000000751 -0.000000183 0.000020150 14 1 -0.000000310 0.000000303 0.000001484 15 6 -0.000000715 0.000000109 0.000020117 16 1 -0.000000293 -0.000000313 0.000001481 17 6 0.000008194 -0.000000397 0.000000502 18 6 0.000008157 0.000000359 0.000000619 19 8 0.000023356 -0.000000980 -0.000018942 20 8 0.000023567 0.000000873 -0.000019490 21 8 0.000023890 -0.000000036 -0.000027629 22 1 -0.000003352 0.000000006 0.000002182 23 1 -0.000003349 0.000000036 0.000002176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031819 RMS 0.000010029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000832882 Magnitude of analytic gradient = 0.0000833030 Magnitude of difference = 0.0000000891 Angle between gradients (degrees)= 0.0604 Pt 73 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172198770 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.190918 -1.289913 -0.036385 2 6 0 -2.405228 -0.672498 -0.674555 3 6 0 -2.405786 0.671569 -0.673469 4 6 0 -1.191984 1.288961 -0.034313 5 6 0 -1.109994 0.761105 1.404883 6 6 0 -1.109383 -0.764306 1.403660 7 1 0 -3.191844 -1.316618 -1.076156 8 1 0 -1.982785 -1.154028 1.984882 9 1 0 -1.219846 2.406669 -0.048035 10 1 0 -1.983694 1.149193 1.986750 11 1 0 -1.217855 -2.407621 -0.051906 12 1 0 -3.192938 1.315684 -1.074030 13 6 0 0.027274 -0.773990 -0.817102 14 1 0 0.006721 -1.180155 -1.861663 15 6 0 0.026620 0.775302 -0.815881 16 1 0 0.005687 1.183096 -1.859800 17 6 0 1.344102 -1.142287 -0.174185 18 6 0 1.343158 1.143699 -0.172428 19 8 0 1.878171 2.209473 0.084483 20 8 0 1.879984 -2.208011 0.081119 21 8 0 2.075056 0.000749 0.164741 22 1 0 -0.178797 1.151988 1.890678 23 1 0 -0.177884 -1.155223 1.888850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504330 0.000000 3 C 2.393573 1.344067 0.000000 4 C 2.578874 2.393572 1.504330 0.000000 5 C 2.508082 2.838469 2.450845 1.535135 0.000000 6 C 1.535135 2.450840 2.838461 2.508085 1.525412 7 H 2.255114 1.093133 2.175530 3.445855 3.847932 8 H 2.175095 2.735495 3.252471 3.266605 2.183093 9 H 3.696714 3.358412 2.192760 1.118140 2.197935 10 H 3.266620 3.252506 2.735517 2.175095 1.119166 11 H 1.118140 2.192760 3.358412 3.696714 3.489225 12 H 3.445856 2.175530 1.093133 2.255114 3.284999 13 C 1.536127 2.438787 2.833735 2.520935 2.930377 14 H 2.185870 2.735770 3.265100 3.297367 3.960539 15 C 2.520938 2.833722 2.438779 1.536128 2.494772 16 H 3.297345 3.265049 2.735735 2.185869 3.475770 17 C 2.543051 3.811633 4.195357 3.516001 3.484099 18 C 3.516037 4.195366 3.811631 2.543053 2.941469 19 O 4.656138 5.218180 4.614318 3.207383 3.573564 20 O 3.207359 4.614313 5.218162 4.656084 4.416783 21 O 3.517505 4.607669 4.607661 3.517479 3.501519 22 H 3.271214 3.855666 3.430034 2.179656 1.120676 23 H 2.179657 3.430032 3.855670 3.271236 2.185261 6 7 8 9 10 6 C 0.000000 7 H 3.284992 0.000000 8 H 1.119166 3.295180 0.000000 9 H 3.489227 4.336898 4.170539 0.000000 10 H 2.183093 4.113544 2.303222 2.510988 0.000000 11 H 2.197936 2.477096 2.510999 4.814292 4.170558 12 H 3.847922 2.632303 4.113500 2.477097 3.295203 13 C 2.494767 3.274793 3.469276 3.501909 3.950217 14 H 3.475766 3.296431 4.330673 4.202264 4.919136 15 C 2.930402 3.847387 3.950227 2.191945 3.469279 16 H 3.960546 4.133627 4.919121 2.506303 4.330674 17 C 2.941437 4.628039 3.966092 4.380050 4.582003 18 C 3.484177 5.237950 4.582077 2.859992 3.966109 19 O 4.416907 6.283745 5.461835 3.107114 4.433601 20 O 3.573474 5.278001 4.433529 5.560657 5.461709 21 O 3.501554 5.569157 4.594834 4.085352 4.594790 22 H 2.185260 4.896384 2.929327 2.533103 1.807454 23 H 1.120676 4.230988 1.807454 4.186201 2.929312 11 12 13 14 15 11 H 0.000000 12 H 4.336898 0.000000 13 C 2.191945 3.847403 0.000000 14 H 2.506288 4.133690 1.120938 0.000000 15 C 3.501910 3.274783 1.549292 2.217627 0.000000 16 H 4.202236 3.296394 2.217628 2.363252 1.120938 17 C 2.860008 5.237945 1.510967 2.153510 2.413438 18 C 4.380090 4.628026 2.413439 3.168577 1.510966 19 O 5.560714 5.277988 3.624877 4.333520 2.509132 20 O 3.107112 6.283735 2.509134 2.887907 3.624876 21 O 4.085394 5.569144 2.399510 3.127116 2.399508 22 H 4.186178 4.230997 3.329253 4.421920 2.740356 23 H 2.533095 4.896384 2.740365 3.755136 3.329312 16 17 18 19 20 16 H 0.000000 17 C 3.168606 0.000000 18 C 2.153510 2.285988 0.000000 19 O 2.887886 3.403886 1.219884 0.000000 20 O 4.333563 1.219884 3.403885 4.417487 0.000000 21 O 3.127139 1.398462 1.398461 2.218934 2.218934 22 H 3.755141 3.441886 2.563751 2.934575 4.336206 23 H 4.421969 2.563732 3.442016 4.336391 2.934463 21 22 23 21 O 0.000000 22 H 3.063342 0.000000 23 H 3.063423 2.307212 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): 1.2962312 0.9036022 0.6746119 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 475.4043683440 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= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.159909127971 A.U. after 2 cycles NFock= 1 Conv=0.89D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59347 -1.48287 -1.45387 -1.37370 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97499 -0.90157 -0.87237 Alpha occ. eigenvalues -- -0.84119 -0.79485 -0.69156 -0.68121 -0.66653 Alpha occ. eigenvalues -- -0.66012 -0.63042 -0.59973 -0.58573 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17934 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164540 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 0.854444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901343 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 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 4.136874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694790 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 6.254972 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254972 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249334 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902739 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902738 Mulliken charges: 1 1 C -0.067019 2 C -0.163522 3 C -0.163522 4 C -0.067020 5 C -0.164540 6 C -0.164540 7 H 0.145556 8 H 0.098657 9 H 0.122522 10 H 0.098657 11 H 0.122522 12 H 0.145556 13 C -0.136874 14 H 0.142388 15 C -0.136875 16 H 0.142388 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 22 H 0.097261 23 H 0.097262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055503 2 C -0.017966 3 C -0.017966 4 C 0.055503 5 C 0.031378 6 C 0.031379 13 C 0.005514 15 C 0.005513 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9704 Y= -0.0008 Z= -1.7082 Tot= 5.2557 N-N= 4.754043683440D+02 E-N=-8.524186424662D+02 KE=-4.740307230991D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.093 -0.023 94.383 9.080 0.046 39.526 Calling FoFJK, ICntrl= 2127 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 -0.000006610 -0.000000061 0.000009960 2 6 0.000002554 -0.000000074 -0.000010187 3 6 0.000002447 -0.000000004 -0.000010167 4 6 -0.000006671 0.000000095 0.000009737 5 6 -0.000031830 0.000000058 0.000010518 6 6 -0.000031721 0.000000228 0.000010634 7 1 0.000000820 -0.000000036 -0.000002018 8 1 -0.000003543 0.000000013 -0.000000400 9 1 -0.000000558 0.000000009 0.000000837 10 1 -0.000003555 0.000000009 -0.000000416 11 1 -0.000000551 -0.000000007 0.000000877 12 1 0.000000816 0.000000012 -0.000002011 13 6 -0.000000733 -0.000000184 0.000020137 14 1 -0.000000312 0.000000305 0.000001484 15 6 -0.000000717 0.000000105 0.000020116 16 1 -0.000000295 -0.000000312 0.000001481 17 6 0.000008216 -0.000000399 0.000000448 18 6 0.000008114 0.000000317 0.000000719 19 8 0.000023455 -0.000000957 -0.000019103 20 8 0.000023586 0.000000881 -0.000019523 21 8 0.000023788 -0.000000034 -0.000027485 22 1 -0.000003357 0.000000002 0.000002173 23 1 -0.000003343 0.000000034 0.000002188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031830 RMS 0.000010029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000833016 Magnitude of analytic gradient = 0.0000833059 Magnitude of difference = 0.0000002979 Angle between gradients (degrees)= 0.2049 Pt 73 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172198169 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.190918 -1.289913 -0.036385 2 6 0 -2.405227 -0.672498 -0.674556 3 6 0 -2.405787 0.671569 -0.673468 4 6 0 -1.191984 1.288960 -0.034313 5 6 0 -1.109994 0.761104 1.404883 6 6 0 -1.109384 -0.764307 1.403659 7 1 0 -3.191843 -1.316618 -1.076158 8 1 0 -1.982787 -1.154029 1.984881 9 1 0 -1.219846 2.406669 -0.048033 10 1 0 -1.983693 1.149193 1.986751 11 1 0 -1.217855 -2.407621 -0.051907 12 1 0 -3.192938 1.315684 -1.074028 13 6 0 0.027274 -0.773990 -0.817102 14 1 0 0.006721 -1.180154 -1.861664 15 6 0 0.026620 0.775302 -0.815881 16 1 0 0.005687 1.183097 -1.859799 17 6 0 1.344102 -1.142287 -0.174184 18 6 0 1.343157 1.143700 -0.172427 19 8 0 1.878173 2.209474 0.084480 20 8 0 1.879984 -2.208011 0.081118 21 8 0 2.075054 0.000749 0.164745 22 1 0 -0.178796 1.151987 1.890678 23 1 0 -0.177886 -1.155224 1.888850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504330 0.000000 3 C 2.393573 1.344067 0.000000 4 C 2.578874 2.393572 1.504330 0.000000 5 C 2.508082 2.838469 2.450845 1.535135 0.000000 6 C 1.535135 2.450840 2.838461 2.508085 1.525412 7 H 2.255114 1.093133 2.175530 3.445855 3.847933 8 H 2.175095 2.735495 3.252469 3.266604 2.183093 9 H 3.696714 3.358412 2.192760 1.118140 2.197935 10 H 3.266621 3.252507 2.735517 2.175095 1.119166 11 H 1.118140 2.192760 3.358412 3.696714 3.489225 12 H 3.445856 2.175530 1.093133 2.255114 3.284998 13 C 1.536127 2.438787 2.833735 2.520935 2.930377 14 H 2.185870 2.735770 3.265101 3.297368 3.960539 15 C 2.520937 2.833722 2.438779 1.536128 2.494772 16 H 3.297344 3.265048 2.735735 2.185869 3.475770 17 C 2.543051 3.811633 4.195357 3.516001 3.484098 18 C 3.516037 4.195366 3.811631 2.543053 2.941469 19 O 4.656140 5.218181 4.614320 3.207385 3.573567 20 O 3.207359 4.614313 5.218162 4.656085 4.416783 21 O 3.517504 4.607668 4.607660 3.517478 3.501516 22 H 3.271214 3.855666 3.430034 2.179656 1.120676 23 H 2.179657 3.430032 3.855670 3.271236 2.185261 6 7 8 9 10 6 C 0.000000 7 H 3.284993 0.000000 8 H 1.119166 3.295180 0.000000 9 H 3.489227 4.336898 4.170538 0.000000 10 H 2.183093 4.113546 2.303222 2.510988 0.000000 11 H 2.197935 2.477096 2.511000 4.814292 4.170559 12 H 3.847921 2.632303 4.113499 2.477097 3.295203 13 C 2.494767 3.274793 3.469276 3.501909 3.950217 14 H 3.475767 3.296431 4.330673 4.202264 4.919137 15 C 2.930402 3.847386 3.950227 2.191946 3.469279 16 H 3.960546 4.133626 4.919121 2.506303 4.330674 17 C 2.941437 4.628039 3.966092 4.380049 4.582002 18 C 3.484178 5.237950 4.582078 2.859992 3.966109 19 O 4.416911 6.283746 5.461839 3.107116 4.433604 20 O 3.573475 5.278002 4.433530 5.560657 5.461709 21 O 3.501552 5.569156 4.594832 4.085351 4.594787 22 H 2.185260 4.896384 2.929328 2.533104 1.807454 23 H 1.120676 4.230988 1.807454 4.186202 2.929311 11 12 13 14 15 11 H 0.000000 12 H 4.336898 0.000000 13 C 2.191945 3.847403 0.000000 14 H 2.506288 4.133691 1.120938 0.000000 15 C 3.501910 3.274784 1.549292 2.217627 0.000000 16 H 4.202236 3.296395 2.217628 2.363252 1.120938 17 C 2.860008 5.237946 1.510967 2.153511 2.413438 18 C 4.380090 4.628026 2.413439 3.168577 1.510967 19 O 5.560715 5.277989 3.624877 4.333518 2.509132 20 O 3.107113 6.283736 2.509134 2.887906 3.624876 21 O 4.085393 5.569143 2.399510 3.127117 2.399508 22 H 4.186178 4.230997 3.329252 4.421919 2.740355 23 H 2.533095 4.896384 2.740366 3.755137 3.329312 16 17 18 19 20 16 H 0.000000 17 C 3.168606 0.000000 18 C 2.153510 2.285988 0.000000 19 O 2.887884 3.403886 1.219884 0.000000 20 O 4.333563 1.219884 3.403885 4.417487 0.000000 21 O 3.127140 1.398462 1.398461 2.218934 2.218934 22 H 3.755141 3.441884 2.563750 2.934579 4.336205 23 H 4.421970 2.563732 3.442018 4.336395 2.934465 21 22 23 21 O 0.000000 22 H 3.063337 0.000000 23 H 3.063421 2.307212 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): 1.2962312 0.9036021 0.6746118 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 475.4043652894 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= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.159909128056 A.U. after 5 cycles NFock= 4 Conv=0.35D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59347 -1.48287 -1.45387 -1.37370 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97499 -0.90157 -0.87237 Alpha occ. eigenvalues -- -0.84119 -0.79485 -0.69156 -0.68121 -0.66653 Alpha occ. eigenvalues -- -0.66012 -0.63042 -0.59973 -0.58573 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17934 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164540 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 0.854444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901343 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 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 4.136874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694790 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 6.254972 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254972 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249334 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902739 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902738 Mulliken charges: 1 1 C -0.067019 2 C -0.163522 3 C -0.163522 4 C -0.067020 5 C -0.164540 6 C -0.164540 7 H 0.145556 8 H 0.098657 9 H 0.122522 10 H 0.098657 11 H 0.122522 12 H 0.145556 13 C -0.136874 14 H 0.142388 15 C -0.136875 16 H 0.142388 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 22 H 0.097261 23 H 0.097262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055503 2 C -0.017966 3 C -0.017966 4 C 0.055503 5 C 0.031378 6 C 0.031379 13 C 0.005514 15 C 0.005513 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9704 Y= -0.0008 Z= -1.7082 Tot= 5.2557 N-N= 4.754043652894D+02 E-N=-8.524186360069D+02 KE=-4.740307227320D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.093 -0.023 94.383 9.080 0.046 39.526 Calling FoFJK, ICntrl= 2127 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 -0.000006627 -0.000000064 0.000009942 2 6 0.000002464 -0.000000082 -0.000010048 3 6 0.000002537 -0.000000009 -0.000010307 4 6 -0.000006665 0.000000091 0.000009738 5 6 -0.000031833 0.000000034 0.000010519 6 6 -0.000031719 0.000000205 0.000010633 7 1 0.000000824 -0.000000019 -0.000001983 8 1 -0.000003531 0.000000014 -0.000000396 9 1 -0.000000558 0.000000009 0.000000843 10 1 -0.000003564 0.000000009 -0.000000418 11 1 -0.000000551 -0.000000006 0.000000873 12 1 0.000000812 0.000000026 -0.000002036 13 6 -0.000000759 -0.000000186 0.000020153 14 1 -0.000000309 0.000000302 0.000001485 15 6 -0.000000715 0.000000114 0.000020119 16 1 -0.000000293 -0.000000315 0.000001479 17 6 0.000008182 -0.000000424 0.000000515 18 6 0.000008204 0.000000381 0.000000540 19 8 0.000023299 -0.000000983 -0.000018860 20 8 0.000023545 0.000000895 -0.000019462 21 8 0.000023958 -0.000000032 -0.000027686 22 1 -0.000003359 0.000000005 0.000002179 23 1 -0.000003342 0.000000036 0.000002177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031833 RMS 0.000010029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000833070 Magnitude of analytic gradient = 0.0000833053 Magnitude of difference = 0.0000002886 Angle between gradients (degrees)= 0.1985 Pt 73 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172189805 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.190918 -1.289913 -0.036385 2 6 0 -2.405227 -0.672498 -0.674555 3 6 0 -2.405786 0.671569 -0.673469 4 6 0 -1.191984 1.288961 -0.034313 5 6 0 -1.109994 0.761105 1.404883 6 6 0 -1.109383 -0.764306 1.403660 7 1 0 -3.191843 -1.316618 -1.076156 8 1 0 -1.982785 -1.154028 1.984882 9 1 0 -1.219846 2.406669 -0.048035 10 1 0 -1.983694 1.149193 1.986750 11 1 0 -1.217855 -2.407621 -0.051906 12 1 0 -3.192938 1.315684 -1.074030 13 6 0 0.027274 -0.773990 -0.817102 14 1 0 0.006721 -1.180155 -1.861663 15 6 0 0.026620 0.775302 -0.815881 16 1 0 0.005687 1.183096 -1.859800 17 6 0 1.344102 -1.142287 -0.174185 18 6 0 1.343158 1.143699 -0.172428 19 8 0 1.878171 2.209474 0.084483 20 8 0 1.879984 -2.208011 0.081119 21 8 0 2.075056 0.000749 0.164741 22 1 0 -0.178797 1.151988 1.890678 23 1 0 -0.177885 -1.155223 1.888850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504330 0.000000 3 C 2.393573 1.344067 0.000000 4 C 2.578874 2.393572 1.504330 0.000000 5 C 2.508082 2.838469 2.450845 1.535135 0.000000 6 C 1.535135 2.450840 2.838461 2.508085 1.525412 7 H 2.255114 1.093133 2.175530 3.445855 3.847932 8 H 2.175095 2.735495 3.252470 3.266605 2.183093 9 H 3.696714 3.358412 2.192760 1.118140 2.197935 10 H 3.266620 3.252506 2.735517 2.175095 1.119166 11 H 1.118140 2.192760 3.358412 3.696714 3.489225 12 H 3.445856 2.175530 1.093133 2.255114 3.284999 13 C 1.536127 2.438787 2.833735 2.520935 2.930377 14 H 2.185870 2.735770 3.265100 3.297367 3.960539 15 C 2.520938 2.833722 2.438779 1.536128 2.494772 16 H 3.297345 3.265049 2.735735 2.185869 3.475770 17 C 2.543051 3.811633 4.195357 3.516001 3.484099 18 C 3.516037 4.195366 3.811631 2.543053 2.941469 19 O 4.656138 5.218180 4.614318 3.207383 3.573564 20 O 3.207359 4.614313 5.218162 4.656084 4.416783 21 O 3.517505 4.607669 4.607661 3.517479 3.501519 22 H 3.271214 3.855666 3.430034 2.179656 1.120676 23 H 2.179657 3.430032 3.855670 3.271236 2.185261 6 7 8 9 10 6 C 0.000000 7 H 3.284993 0.000000 8 H 1.119166 3.295180 0.000000 9 H 3.489227 4.336898 4.170538 0.000000 10 H 2.183093 4.113545 2.303222 2.510988 0.000000 11 H 2.197936 2.477096 2.510999 4.814292 4.170558 12 H 3.847921 2.632303 4.113500 2.477097 3.295203 13 C 2.494767 3.274793 3.469276 3.501909 3.950217 14 H 3.475766 3.296431 4.330673 4.202264 4.919136 15 C 2.930402 3.847386 3.950227 2.191945 3.469279 16 H 3.960546 4.133627 4.919121 2.506303 4.330674 17 C 2.941437 4.628039 3.966092 4.380050 4.582003 18 C 3.484177 5.237950 4.582077 2.859992 3.966109 19 O 4.416908 6.283745 5.461835 3.107114 4.433601 20 O 3.573474 5.278001 4.433529 5.560657 5.461709 21 O 3.501554 5.569157 4.594834 4.085352 4.594790 22 H 2.185260 4.896384 2.929327 2.533103 1.807455 23 H 1.120676 4.230988 1.807454 4.186201 2.929312 11 12 13 14 15 11 H 0.000000 12 H 4.336898 0.000000 13 C 2.191945 3.847403 0.000000 14 H 2.506288 4.133690 1.120938 0.000000 15 C 3.501910 3.274784 1.549292 2.217627 0.000000 16 H 4.202236 3.296395 2.217628 2.363252 1.120938 17 C 2.860008 5.237946 1.510967 2.153510 2.413438 18 C 4.380090 4.628026 2.413439 3.168577 1.510966 19 O 5.560714 5.277988 3.624877 4.333520 2.509132 20 O 3.107112 6.283735 2.509134 2.887907 3.624876 21 O 4.085394 5.569144 2.399510 3.127117 2.399508 22 H 4.186178 4.230997 3.329253 4.421919 2.740356 23 H 2.533095 4.896384 2.740365 3.755136 3.329312 16 17 18 19 20 16 H 0.000000 17 C 3.168606 0.000000 18 C 2.153510 2.285988 0.000000 19 O 2.887886 3.403886 1.219884 0.000000 20 O 4.333563 1.219884 3.403885 4.417487 0.000000 21 O 3.127139 1.398462 1.398461 2.218934 2.218934 22 H 3.755141 3.441886 2.563751 2.934575 4.336205 23 H 4.421969 2.563732 3.442016 4.336391 2.934463 21 22 23 21 O 0.000000 22 H 3.063341 0.000000 23 H 3.063423 2.307212 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): 1.2962312 0.9036022 0.6746118 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 475.4043678780 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= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.159909127975 A.U. after 5 cycles NFock= 4 Conv=0.34D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59347 -1.48287 -1.45387 -1.37370 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97499 -0.90157 -0.87237 Alpha occ. eigenvalues -- -0.84119 -0.79485 -0.69156 -0.68121 -0.66653 Alpha occ. eigenvalues -- -0.66012 -0.63042 -0.59973 -0.58573 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17934 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164540 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 0.854444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901343 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 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 4.136874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694790 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 6.254972 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254972 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249334 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902739 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902738 Mulliken charges: 1 1 C -0.067019 2 C -0.163522 3 C -0.163522 4 C -0.067020 5 C -0.164540 6 C -0.164540 7 H 0.145556 8 H 0.098657 9 H 0.122522 10 H 0.098657 11 H 0.122522 12 H 0.145556 13 C -0.136874 14 H 0.142388 15 C -0.136875 16 H 0.142388 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 22 H 0.097261 23 H 0.097262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055503 2 C -0.017966 3 C -0.017966 4 C 0.055503 5 C 0.031378 6 C 0.031379 13 C 0.005514 15 C 0.005513 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9704 Y= -0.0008 Z= -1.7082 Tot= 5.2557 N-N= 4.754043678780D+02 E-N=-8.524186415838D+02 KE=-4.740307228792D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.093 -0.023 94.383 9.080 0.046 39.526 Calling FoFJK, ICntrl= 2127 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 -0.000006616 -0.000000064 0.000009954 2 6 0.000002504 -0.000000078 -0.000010110 3 6 0.000002488 -0.000000002 -0.000010248 4 6 -0.000006666 0.000000096 0.000009736 5 6 -0.000031833 0.000000056 0.000010517 6 6 -0.000031716 0.000000226 0.000010636 7 1 0.000000818 -0.000000032 -0.000002001 8 1 -0.000003542 0.000000011 -0.000000393 9 1 -0.000000558 0.000000009 0.000000839 10 1 -0.000003555 0.000000007 -0.000000421 11 1 -0.000000551 -0.000000006 0.000000876 12 1 0.000000825 0.000000011 -0.000002020 13 6 -0.000000732 -0.000000179 0.000020142 14 1 -0.000000312 0.000000303 0.000001484 15 6 -0.000000710 0.000000100 0.000020110 16 1 -0.000000295 -0.000000314 0.000001480 17 6 0.000008218 -0.000000368 0.000000472 18 6 0.000008162 0.000000276 0.000000609 19 8 0.000023389 -0.000000928 -0.000018929 20 8 0.000023569 0.000000869 -0.000019480 21 8 0.000023812 -0.000000032 -0.000027614 22 1 -0.000003362 0.000000004 0.000002175 23 1 -0.000003338 0.000000035 0.000002184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031833 RMS 0.000010026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000833031 Magnitude of analytic gradient = 0.0000832836 Magnitude of difference = 0.0000000939 Angle between gradients (degrees)= 0.0632 Pt 73 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172200497 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.190918 -1.289913 -0.036385 2 6 0 -2.405227 -0.672498 -0.674555 3 6 0 -2.405786 0.671569 -0.673469 4 6 0 -1.191984 1.288961 -0.034313 5 6 0 -1.109995 0.761105 1.404883 6 6 0 -1.109383 -0.764306 1.403659 7 1 0 -3.191843 -1.316618 -1.076157 8 1 0 -1.982785 -1.154028 1.984882 9 1 0 -1.219846 2.406669 -0.048035 10 1 0 -1.983694 1.149193 1.986750 11 1 0 -1.217855 -2.407621 -0.051906 12 1 0 -3.192938 1.315684 -1.074030 13 6 0 0.027274 -0.773990 -0.817102 14 1 0 0.006721 -1.180155 -1.861663 15 6 0 0.026620 0.775302 -0.815881 16 1 0 0.005687 1.183096 -1.859800 17 6 0 1.344102 -1.142287 -0.174185 18 6 0 1.343158 1.143699 -0.172428 19 8 0 1.878171 2.209474 0.084483 20 8 0 1.879984 -2.208011 0.081119 21 8 0 2.075056 0.000749 0.164741 22 1 0 -0.178797 1.151988 1.890678 23 1 0 -0.177885 -1.155223 1.888850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504330 0.000000 3 C 2.393573 1.344067 0.000000 4 C 2.578874 2.393572 1.504330 0.000000 5 C 2.508082 2.838469 2.450845 1.535135 0.000000 6 C 1.535135 2.450840 2.838461 2.508085 1.525412 7 H 2.255114 1.093133 2.175530 3.445855 3.847932 8 H 2.175095 2.735495 3.252470 3.266605 2.183093 9 H 3.696714 3.358412 2.192760 1.118140 2.197935 10 H 3.266620 3.252506 2.735517 2.175095 1.119166 11 H 1.118140 2.192760 3.358412 3.696714 3.489225 12 H 3.445856 2.175530 1.093133 2.255114 3.284999 13 C 1.536127 2.438787 2.833735 2.520935 2.930377 14 H 2.185870 2.735770 3.265100 3.297367 3.960539 15 C 2.520938 2.833722 2.438779 1.536128 2.494772 16 H 3.297345 3.265049 2.735735 2.185869 3.475770 17 C 2.543051 3.811633 4.195357 3.516001 3.484099 18 C 3.516037 4.195366 3.811631 2.543053 2.941469 19 O 4.656138 5.218180 4.614318 3.207384 3.573564 20 O 3.207359 4.614313 5.218162 4.656085 4.416783 21 O 3.517505 4.607669 4.607661 3.517479 3.501519 22 H 3.271214 3.855666 3.430034 2.179656 1.120676 23 H 2.179657 3.430032 3.855670 3.271236 2.185261 6 7 8 9 10 6 C 0.000000 7 H 3.284993 0.000000 8 H 1.119166 3.295180 0.000000 9 H 3.489227 4.336898 4.170539 0.000000 10 H 2.183093 4.113545 2.303222 2.510988 0.000000 11 H 2.197936 2.477096 2.510999 4.814292 4.170558 12 H 3.847921 2.632303 4.113500 2.477097 3.295203 13 C 2.494767 3.274793 3.469276 3.501909 3.950217 14 H 3.475766 3.296431 4.330673 4.202264 4.919136 15 C 2.930402 3.847386 3.950227 2.191945 3.469279 16 H 3.960546 4.133627 4.919121 2.506303 4.330674 17 C 2.941437 4.628039 3.966092 4.380050 4.582003 18 C 3.484177 5.237950 4.582077 2.859992 3.966109 19 O 4.416908 6.283745 5.461835 3.107114 4.433601 20 O 3.573474 5.278001 4.433529 5.560657 5.461709 21 O 3.501554 5.569157 4.594833 4.085352 4.594790 22 H 2.185260 4.896384 2.929327 2.533103 1.807454 23 H 1.120676 4.230988 1.807454 4.186201 2.929312 11 12 13 14 15 11 H 0.000000 12 H 4.336898 0.000000 13 C 2.191945 3.847403 0.000000 14 H 2.506288 4.133690 1.120938 0.000000 15 C 3.501910 3.274784 1.549292 2.217627 0.000000 16 H 4.202236 3.296395 2.217628 2.363252 1.120938 17 C 2.860008 5.237945 1.510967 2.153510 2.413438 18 C 4.380090 4.628026 2.413439 3.168577 1.510966 19 O 5.560714 5.277988 3.624877 4.333520 2.509132 20 O 3.107112 6.283735 2.509134 2.887907 3.624876 21 O 4.085394 5.569144 2.399510 3.127117 2.399508 22 H 4.186178 4.230997 3.329253 4.421920 2.740356 23 H 2.533095 4.896384 2.740365 3.755136 3.329312 16 17 18 19 20 16 H 0.000000 17 C 3.168606 0.000000 18 C 2.153510 2.285988 0.000000 19 O 2.887886 3.403886 1.219884 0.000000 20 O 4.333563 1.219884 3.403885 4.417487 0.000000 21 O 3.127139 1.398462 1.398461 2.218934 2.218934 22 H 3.755141 3.441886 2.563751 2.934575 4.336206 23 H 4.421969 2.563732 3.442016 4.336391 2.934464 21 22 23 21 O 0.000000 22 H 3.063341 0.000000 23 H 3.063423 2.307212 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): 1.2962312 0.9036022 0.6746118 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 475.4043678900 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= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.159909127979 A.U. after 2 cycles NFock= 1 Conv=0.32D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59347 -1.48287 -1.45387 -1.37370 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97499 -0.90157 -0.87237 Alpha occ. eigenvalues -- -0.84119 -0.79485 -0.69156 -0.68121 -0.66653 Alpha occ. eigenvalues -- -0.66012 -0.63042 -0.59973 -0.58573 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17934 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164540 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 0.854444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901343 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 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 4.136874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694790 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 6.254972 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254972 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249334 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902739 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902738 Mulliken charges: 1 1 C -0.067019 2 C -0.163522 3 C -0.163522 4 C -0.067020 5 C -0.164540 6 C -0.164540 7 H 0.145556 8 H 0.098657 9 H 0.122522 10 H 0.098657 11 H 0.122522 12 H 0.145556 13 C -0.136874 14 H 0.142388 15 C -0.136875 16 H 0.142388 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 22 H 0.097261 23 H 0.097262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055503 2 C -0.017966 3 C -0.017966 4 C 0.055503 5 C 0.031378 6 C 0.031379 13 C 0.005514 15 C 0.005513 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9704 Y= -0.0008 Z= -1.7082 Tot= 5.2557 N-N= 4.754043678900D+02 E-N=-8.524186415357D+02 KE=-4.740307230947D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.093 -0.023 94.383 9.080 0.046 39.526 Calling FoFJK, ICntrl= 2127 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 -0.000006621 -0.000000061 0.000009945 2 6 0.000002515 -0.000000069 -0.000010102 3 6 0.000002506 -0.000000015 -0.000010241 4 6 -0.000006670 0.000000094 0.000009730 5 6 -0.000031826 0.000000051 0.000010514 6 6 -0.000031713 0.000000220 0.000010631 7 1 0.000000810 -0.000000037 -0.000002004 8 1 -0.000003537 0.000000013 -0.000000395 9 1 -0.000000558 0.000000009 0.000000841 10 1 -0.000003556 0.000000009 -0.000000417 11 1 -0.000000551 -0.000000007 0.000000874 12 1 0.000000806 0.000000026 -0.000002027 13 6 -0.000000745 -0.000000183 0.000020145 14 1 -0.000000307 0.000000303 0.000001484 15 6 -0.000000719 0.000000106 0.000020117 16 1 -0.000000292 -0.000000313 0.000001480 17 6 0.000008199 -0.000000400 0.000000491 18 6 0.000008149 0.000000323 0.000000661 19 8 0.000023357 -0.000000952 -0.000018947 20 8 0.000023541 0.000000878 -0.000019455 21 8 0.000023910 -0.000000032 -0.000027678 22 1 -0.000003358 0.000000003 0.000002174 23 1 -0.000003340 0.000000034 0.000002181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031826 RMS 0.000010029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000832867 Magnitude of analytic gradient = 0.0000833081 Magnitude of difference = 0.0000001027 Angle between gradients (degrees)= 0.0691 Pt 73 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172195931 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.190918 -1.289913 -0.036385 2 6 0 -2.405227 -0.672498 -0.674555 3 6 0 -2.405786 0.671569 -0.673469 4 6 0 -1.191984 1.288960 -0.034313 5 6 0 -1.109994 0.761105 1.404883 6 6 0 -1.109383 -0.764306 1.403659 7 1 0 -3.191843 -1.316618 -1.076156 8 1 0 -1.982785 -1.154028 1.984882 9 1 0 -1.219846 2.406669 -0.048034 10 1 0 -1.983694 1.149193 1.986750 11 1 0 -1.217855 -2.407621 -0.051906 12 1 0 -3.192938 1.315684 -1.074029 13 6 0 0.027274 -0.773990 -0.817102 14 1 0 0.006721 -1.180155 -1.861664 15 6 0 0.026620 0.775302 -0.815881 16 1 0 0.005687 1.183097 -1.859800 17 6 0 1.344102 -1.142287 -0.174185 18 6 0 1.343158 1.143699 -0.172428 19 8 0 1.878171 2.209474 0.084484 20 8 0 1.879983 -2.208011 0.081120 21 8 0 2.075056 0.000749 0.164740 22 1 0 -0.178796 1.151988 1.890678 23 1 0 -0.177885 -1.155223 1.888849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504330 0.000000 3 C 2.393573 1.344067 0.000000 4 C 2.578874 2.393572 1.504330 0.000000 5 C 2.508082 2.838469 2.450845 1.535135 0.000000 6 C 1.535135 2.450840 2.838461 2.508085 1.525412 7 H 2.255114 1.093133 2.175530 3.445855 3.847932 8 H 2.175095 2.735495 3.252470 3.266605 2.183093 9 H 3.696714 3.358412 2.192760 1.118140 2.197935 10 H 3.266620 3.252506 2.735517 2.175095 1.119166 11 H 1.118140 2.192760 3.358412 3.696714 3.489225 12 H 3.445856 2.175530 1.093133 2.255114 3.284999 13 C 1.536127 2.438787 2.833735 2.520935 2.930377 14 H 2.185870 2.735770 3.265100 3.297368 3.960539 15 C 2.520938 2.833722 2.438779 1.536128 2.494772 16 H 3.297345 3.265049 2.735735 2.185869 3.475770 17 C 2.543051 3.811633 4.195357 3.516001 3.484099 18 C 3.516037 4.195366 3.811631 2.543053 2.941469 19 O 4.656138 5.218180 4.614318 3.207383 3.573564 20 O 3.207358 4.614312 5.218161 4.656084 4.416782 21 O 3.517506 4.607670 4.607662 3.517480 3.501520 22 H 3.271214 3.855666 3.430034 2.179656 1.120676 23 H 2.179657 3.430032 3.855670 3.271236 2.185261 6 7 8 9 10 6 C 0.000000 7 H 3.284992 0.000000 8 H 1.119166 3.295180 0.000000 9 H 3.489227 4.336898 4.170538 0.000000 10 H 2.183093 4.113545 2.303222 2.510988 0.000000 11 H 2.197936 2.477096 2.510999 4.814292 4.170558 12 H 3.847921 2.632303 4.113500 2.477097 3.295203 13 C 2.494767 3.274793 3.469276 3.501909 3.950217 14 H 3.475766 3.296431 4.330673 4.202264 4.919136 15 C 2.930402 3.847386 3.950227 2.191945 3.469279 16 H 3.960546 4.133627 4.919121 2.506303 4.330674 17 C 2.941437 4.628039 3.966092 4.380050 4.582003 18 C 3.484178 5.237950 4.582077 2.859992 3.966109 19 O 4.416907 6.283745 5.461835 3.107113 4.433600 20 O 3.573473 5.278001 4.433528 5.560656 5.461708 21 O 3.501555 5.569157 4.594834 4.085352 4.594790 22 H 2.185260 4.896384 2.929327 2.533103 1.807454 23 H 1.120676 4.230988 1.807454 4.186201 2.929312 11 12 13 14 15 11 H 0.000000 12 H 4.336898 0.000000 13 C 2.191945 3.847403 0.000000 14 H 2.506288 4.133690 1.120938 0.000000 15 C 3.501910 3.274784 1.549292 2.217627 0.000000 16 H 4.202236 3.296395 2.217628 2.363252 1.120938 17 C 2.860008 5.237946 1.510967 2.153510 2.413438 18 C 4.380090 4.628026 2.413439 3.168577 1.510966 19 O 5.560714 5.277988 3.624877 4.333520 2.509132 20 O 3.107112 6.283735 2.509134 2.887907 3.624876 21 O 4.085394 5.569144 2.399510 3.127116 2.399508 22 H 4.186178 4.230997 3.329253 4.421919 2.740356 23 H 2.533095 4.896384 2.740365 3.755136 3.329312 16 17 18 19 20 16 H 0.000000 17 C 3.168606 0.000000 18 C 2.153510 2.285988 0.000000 19 O 2.887886 3.403886 1.219884 0.000000 20 O 4.333563 1.219884 3.403885 4.417487 0.000000 21 O 3.127139 1.398462 1.398461 2.218935 2.218934 22 H 3.755141 3.441885 2.563751 2.934575 4.336204 23 H 4.421969 2.563732 3.442017 4.336391 2.934462 21 22 23 21 O 0.000000 22 H 3.063342 0.000000 23 H 3.063424 2.307212 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): 1.2962312 0.9036022 0.6746119 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 475.4043692759 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= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.159909127947 A.U. after 4 cycles NFock= 3 Conv=0.41D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59347 -1.48287 -1.45387 -1.37370 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97499 -0.90157 -0.87237 Alpha occ. eigenvalues -- -0.84119 -0.79485 -0.69156 -0.68121 -0.66653 Alpha occ. eigenvalues -- -0.66012 -0.63042 -0.59973 -0.58573 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17934 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164540 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 0.854444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901343 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 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 4.136874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694790 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 6.254972 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254972 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249334 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902739 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902738 Mulliken charges: 1 1 C -0.067019 2 C -0.163522 3 C -0.163522 4 C -0.067020 5 C -0.164540 6 C -0.164540 7 H 0.145556 8 H 0.098657 9 H 0.122522 10 H 0.098657 11 H 0.122522 12 H 0.145556 13 C -0.136874 14 H 0.142388 15 C -0.136875 16 H 0.142388 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 22 H 0.097261 23 H 0.097262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055503 2 C -0.017966 3 C -0.017966 4 C 0.055503 5 C 0.031378 6 C 0.031379 13 C 0.005514 15 C 0.005513 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9704 Y= -0.0008 Z= -1.7082 Tot= 5.2557 N-N= 4.754043692759D+02 E-N=-8.524186443427D+02 KE=-4.740307233151D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.093 -0.023 94.383 9.080 0.046 39.526 Calling FoFJK, ICntrl= 2127 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 -0.000006614 -0.000000062 0.000009959 2 6 0.000002515 -0.000000067 -0.000010099 3 6 0.000002503 -0.000000014 -0.000010245 4 6 -0.000006663 0.000000093 0.000009737 5 6 -0.000031831 0.000000050 0.000010516 6 6 -0.000031717 0.000000221 0.000010635 7 1 0.000000808 -0.000000040 -0.000002006 8 1 -0.000003539 0.000000012 -0.000000397 9 1 -0.000000558 0.000000009 0.000000839 10 1 -0.000003561 0.000000009 -0.000000420 11 1 -0.000000551 -0.000000007 0.000000876 12 1 0.000000809 0.000000024 -0.000002029 13 6 -0.000000739 -0.000000182 0.000020144 14 1 -0.000000314 0.000000303 0.000001485 15 6 -0.000000710 0.000000104 0.000020111 16 1 -0.000000295 -0.000000314 0.000001480 17 6 0.000008206 -0.000000382 0.000000474 18 6 0.000008169 0.000000318 0.000000587 19 8 0.000023389 -0.000000959 -0.000018942 20 8 0.000023585 0.000000875 -0.000019501 21 8 0.000023807 -0.000000033 -0.000027568 22 1 -0.000003360 0.000000005 0.000002178 23 1 -0.000003340 0.000000036 0.000002184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031831 RMS 0.000010026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000832998 Magnitude of analytic gradient = 0.0000832790 Magnitude of difference = 0.0000001097 Angle between gradients (degrees)= 0.0741 Pt 73 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172202913 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.190918 -1.289913 -0.036385 2 6 0 -2.405227 -0.672498 -0.674555 3 6 0 -2.405786 0.671569 -0.673469 4 6 0 -1.191984 1.288961 -0.034313 5 6 0 -1.109995 0.761105 1.404883 6 6 0 -1.109383 -0.764306 1.403659 7 1 0 -3.191843 -1.316618 -1.076157 8 1 0 -1.982785 -1.154028 1.984882 9 1 0 -1.219846 2.406669 -0.048035 10 1 0 -1.983694 1.149193 1.986750 11 1 0 -1.217855 -2.407621 -0.051906 12 1 0 -3.192938 1.315684 -1.074030 13 6 0 0.027274 -0.773990 -0.817102 14 1 0 0.006721 -1.180155 -1.861663 15 6 0 0.026620 0.775302 -0.815881 16 1 0 0.005687 1.183096 -1.859800 17 6 0 1.344102 -1.142287 -0.174185 18 6 0 1.343158 1.143699 -0.172428 19 8 0 1.878171 2.209473 0.084483 20 8 0 1.879984 -2.208011 0.081119 21 8 0 2.075056 0.000749 0.164741 22 1 0 -0.178797 1.151988 1.890678 23 1 0 -0.177885 -1.155223 1.888850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504330 0.000000 3 C 2.393573 1.344067 0.000000 4 C 2.578874 2.393572 1.504330 0.000000 5 C 2.508082 2.838469 2.450845 1.535135 0.000000 6 C 1.535135 2.450840 2.838461 2.508085 1.525412 7 H 2.255114 1.093133 2.175530 3.445855 3.847932 8 H 2.175095 2.735495 3.252470 3.266605 2.183093 9 H 3.696714 3.358412 2.192760 1.118140 2.197935 10 H 3.266620 3.252506 2.735517 2.175095 1.119166 11 H 1.118140 2.192760 3.358412 3.696714 3.489225 12 H 3.445856 2.175530 1.093133 2.255114 3.284999 13 C 1.536127 2.438787 2.833735 2.520935 2.930377 14 H 2.185870 2.735770 3.265100 3.297367 3.960539 15 C 2.520938 2.833722 2.438779 1.536128 2.494772 16 H 3.297345 3.265049 2.735735 2.185869 3.475770 17 C 2.543051 3.811633 4.195357 3.516001 3.484099 18 C 3.516037 4.195366 3.811631 2.543053 2.941469 19 O 4.656138 5.218180 4.614319 3.207384 3.573564 20 O 3.207359 4.614313 5.218162 4.656085 4.416783 21 O 3.517505 4.607669 4.607661 3.517479 3.501519 22 H 3.271214 3.855666 3.430034 2.179656 1.120676 23 H 2.179657 3.430032 3.855670 3.271236 2.185261 6 7 8 9 10 6 C 0.000000 7 H 3.284992 0.000000 8 H 1.119166 3.295180 0.000000 9 H 3.489227 4.336898 4.170539 0.000000 10 H 2.183093 4.113545 2.303222 2.510988 0.000000 11 H 2.197936 2.477096 2.510999 4.814292 4.170558 12 H 3.847921 2.632303 4.113500 2.477097 3.295203 13 C 2.494767 3.274793 3.469276 3.501909 3.950217 14 H 3.475766 3.296431 4.330673 4.202264 4.919136 15 C 2.930402 3.847386 3.950227 2.191945 3.469279 16 H 3.960546 4.133627 4.919121 2.506303 4.330674 17 C 2.941437 4.628039 3.966092 4.380050 4.582003 18 C 3.484177 5.237950 4.582077 2.859992 3.966109 19 O 4.416908 6.283745 5.461835 3.107114 4.433601 20 O 3.573474 5.278001 4.433529 5.560657 5.461709 21 O 3.501554 5.569157 4.594833 4.085352 4.594789 22 H 2.185260 4.896384 2.929327 2.533103 1.807455 23 H 1.120676 4.230988 1.807454 4.186201 2.929312 11 12 13 14 15 11 H 0.000000 12 H 4.336898 0.000000 13 C 2.191945 3.847403 0.000000 14 H 2.506288 4.133690 1.120938 0.000000 15 C 3.501910 3.274784 1.549292 2.217627 0.000000 16 H 4.202236 3.296395 2.217628 2.363252 1.120938 17 C 2.860008 5.237945 1.510967 2.153510 2.413438 18 C 4.380090 4.628026 2.413439 3.168577 1.510966 19 O 5.560714 5.277988 3.624877 4.333520 2.509132 20 O 3.107112 6.283735 2.509134 2.887907 3.624876 21 O 4.085394 5.569144 2.399510 3.127117 2.399508 22 H 4.186178 4.230997 3.329253 4.421920 2.740356 23 H 2.533095 4.896384 2.740365 3.755136 3.329312 16 17 18 19 20 16 H 0.000000 17 C 3.168606 0.000000 18 C 2.153510 2.285988 0.000000 19 O 2.887886 3.403886 1.219884 0.000000 20 O 4.333563 1.219884 3.403885 4.417487 0.000000 21 O 3.127139 1.398462 1.398461 2.218934 2.218934 22 H 3.755141 3.441886 2.563751 2.934575 4.336206 23 H 4.421969 2.563732 3.442016 4.336391 2.934464 21 22 23 21 O 0.000000 22 H 3.063341 0.000000 23 H 3.063423 2.307212 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): 1.2962312 0.9036022 0.6746118 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 475.4043680140 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= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.159909127980 A.U. after 4 cycles NFock= 3 Conv=0.41D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59347 -1.48287 -1.45387 -1.37370 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97499 -0.90157 -0.87237 Alpha occ. eigenvalues -- -0.84119 -0.79485 -0.69156 -0.68121 -0.66653 Alpha occ. eigenvalues -- -0.66012 -0.63042 -0.59973 -0.58573 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17934 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164540 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 0.854444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901343 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 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 4.136874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694790 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 6.254972 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254972 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249334 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902739 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902738 Mulliken charges: 1 1 C -0.067019 2 C -0.163522 3 C -0.163522 4 C -0.067020 5 C -0.164540 6 C -0.164540 7 H 0.145556 8 H 0.098657 9 H 0.122522 10 H 0.098657 11 H 0.122522 12 H 0.145556 13 C -0.136874 14 H 0.142388 15 C -0.136875 16 H 0.142388 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 22 H 0.097261 23 H 0.097262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055503 2 C -0.017966 3 C -0.017966 4 C 0.055503 5 C 0.031378 6 C 0.031379 13 C 0.005514 15 C 0.005513 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9704 Y= -0.0008 Z= -1.7082 Tot= 5.2557 N-N= 4.754043680140D+02 E-N=-8.524186417463D+02 KE=-4.740307231806D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.093 -0.023 94.383 9.080 0.046 39.526 Calling FoFJK, ICntrl= 2127 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 -0.000006618 -0.000000060 0.000009949 2 6 0.000002522 -0.000000066 -0.000010101 3 6 0.000002500 -0.000000012 -0.000010242 4 6 -0.000006668 0.000000093 0.000009730 5 6 -0.000031828 0.000000054 0.000010513 6 6 -0.000031713 0.000000224 0.000010634 7 1 0.000000805 -0.000000042 -0.000002007 8 1 -0.000003538 0.000000012 -0.000000396 9 1 -0.000000558 0.000000009 0.000000839 10 1 -0.000003557 0.000000008 -0.000000420 11 1 -0.000000551 -0.000000007 0.000000876 12 1 0.000000812 0.000000021 -0.000002025 13 6 -0.000000748 -0.000000186 0.000020148 14 1 -0.000000309 0.000000303 0.000001485 15 6 -0.000000721 0.000000107 0.000020118 16 1 -0.000000293 -0.000000313 0.000001480 17 6 0.000008198 -0.000000415 0.000000491 18 6 0.000008150 0.000000335 0.000000639 19 8 0.000023367 -0.000000960 -0.000018948 20 8 0.000023557 0.000000888 -0.000019490 21 8 0.000023891 -0.000000032 -0.000027630 22 1 -0.000003360 0.000000004 0.000002174 23 1 -0.000003341 0.000000035 0.000002182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031828 RMS 0.000010029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000832870 Magnitude of analytic gradient = 0.0000833050 Magnitude of difference = 0.0000000502 Angle between gradients (degrees)= 0.0322 Pt 73 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172199288 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.190918 -1.289913 -0.036385 2 6 0 -2.405227 -0.672498 -0.674555 3 6 0 -2.405786 0.671569 -0.673469 4 6 0 -1.191984 1.288961 -0.034313 5 6 0 -1.109994 0.761105 1.404883 6 6 0 -1.109383 -0.764306 1.403660 7 1 0 -3.191843 -1.316618 -1.076156 8 1 0 -1.982785 -1.154028 1.984882 9 1 0 -1.219846 2.406669 -0.048035 10 1 0 -1.983694 1.149193 1.986750 11 1 0 -1.217855 -2.407621 -0.051906 12 1 0 -3.192938 1.315684 -1.074029 13 6 0 0.027274 -0.773990 -0.817102 14 1 0 0.006721 -1.180155 -1.861663 15 6 0 0.026620 0.775302 -0.815881 16 1 0 0.005687 1.183096 -1.859800 17 6 0 1.344102 -1.142287 -0.174185 18 6 0 1.343158 1.143699 -0.172428 19 8 0 1.878171 2.209474 0.084483 20 8 0 1.879984 -2.208011 0.081119 21 8 0 2.075056 0.000749 0.164741 22 1 0 -0.178797 1.151988 1.890678 23 1 0 -0.177884 -1.155223 1.888850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504330 0.000000 3 C 2.393573 1.344067 0.000000 4 C 2.578874 2.393572 1.504330 0.000000 5 C 2.508082 2.838469 2.450845 1.535135 0.000000 6 C 1.535135 2.450840 2.838461 2.508085 1.525412 7 H 2.255114 1.093133 2.175530 3.445855 3.847932 8 H 2.175095 2.735495 3.252470 3.266605 2.183093 9 H 3.696714 3.358412 2.192760 1.118140 2.197935 10 H 3.266620 3.252506 2.735517 2.175095 1.119166 11 H 1.118140 2.192760 3.358412 3.696714 3.489225 12 H 3.445856 2.175530 1.093133 2.255114 3.284999 13 C 1.536127 2.438787 2.833735 2.520935 2.930377 14 H 2.185870 2.735770 3.265100 3.297367 3.960539 15 C 2.520938 2.833722 2.438779 1.536128 2.494772 16 H 3.297345 3.265049 2.735735 2.185869 3.475770 17 C 2.543051 3.811633 4.195357 3.516001 3.484099 18 C 3.516037 4.195366 3.811631 2.543053 2.941469 19 O 4.656138 5.218180 4.614318 3.207383 3.573564 20 O 3.207359 4.614313 5.218162 4.656084 4.416783 21 O 3.517505 4.607669 4.607661 3.517479 3.501519 22 H 3.271214 3.855666 3.430034 2.179656 1.120676 23 H 2.179657 3.430032 3.855670 3.271236 2.185261 6 7 8 9 10 6 C 0.000000 7 H 3.284993 0.000000 8 H 1.119166 3.295180 0.000000 9 H 3.489227 4.336898 4.170539 0.000000 10 H 2.183093 4.113545 2.303222 2.510988 0.000000 11 H 2.197936 2.477096 2.510999 4.814292 4.170558 12 H 3.847921 2.632303 4.113500 2.477097 3.295203 13 C 2.494767 3.274793 3.469276 3.501909 3.950217 14 H 3.475766 3.296431 4.330673 4.202264 4.919136 15 C 2.930402 3.847386 3.950227 2.191945 3.469279 16 H 3.960546 4.133627 4.919121 2.506303 4.330674 17 C 2.941437 4.628039 3.966092 4.380050 4.582003 18 C 3.484177 5.237950 4.582077 2.859992 3.966109 19 O 4.416908 6.283745 5.461835 3.107114 4.433601 20 O 3.573474 5.278001 4.433529 5.560657 5.461709 21 O 3.501554 5.569157 4.594834 4.085352 4.594790 22 H 2.185260 4.896384 2.929327 2.533103 1.807454 23 H 1.120676 4.230988 1.807454 4.186201 2.929312 11 12 13 14 15 11 H 0.000000 12 H 4.336898 0.000000 13 C 2.191945 3.847403 0.000000 14 H 2.506288 4.133690 1.120938 0.000000 15 C 3.501910 3.274784 1.549292 2.217627 0.000000 16 H 4.202236 3.296395 2.217628 2.363252 1.120938 17 C 2.860008 5.237946 1.510967 2.153510 2.413438 18 C 4.380090 4.628026 2.413439 3.168577 1.510966 19 O 5.560714 5.277988 3.624877 4.333520 2.509132 20 O 3.107112 6.283735 2.509134 2.887907 3.624876 21 O 4.085394 5.569144 2.399510 3.127116 2.399508 22 H 4.186178 4.230997 3.329253 4.421919 2.740356 23 H 2.533095 4.896384 2.740365 3.755136 3.329312 16 17 18 19 20 16 H 0.000000 17 C 3.168606 0.000000 18 C 2.153510 2.285988 0.000000 19 O 2.887886 3.403886 1.219884 0.000000 20 O 4.333563 1.219884 3.403885 4.417487 0.000000 21 O 3.127139 1.398462 1.398461 2.218934 2.218934 22 H 3.755141 3.441886 2.563751 2.934575 4.336205 23 H 4.421969 2.563732 3.442016 4.336391 2.934463 21 22 23 21 O 0.000000 22 H 3.063342 0.000000 23 H 3.063423 2.307212 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): 1.2962312 0.9036022 0.6746119 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 475.4043683967 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= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.159909127975 A.U. after 2 cycles NFock= 1 Conv=0.61D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59347 -1.48287 -1.45387 -1.37370 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97499 -0.90157 -0.87237 Alpha occ. eigenvalues -- -0.84119 -0.79485 -0.69156 -0.68121 -0.66653 Alpha occ. eigenvalues -- -0.66012 -0.63042 -0.59973 -0.58573 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17934 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164540 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 0.854444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901343 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 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 4.136874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694790 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 6.254972 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254972 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249334 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902739 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902738 Mulliken charges: 1 1 C -0.067019 2 C -0.163522 3 C -0.163522 4 C -0.067020 5 C -0.164540 6 C -0.164540 7 H 0.145556 8 H 0.098657 9 H 0.122522 10 H 0.098657 11 H 0.122522 12 H 0.145556 13 C -0.136874 14 H 0.142388 15 C -0.136875 16 H 0.142388 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 22 H 0.097261 23 H 0.097262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055503 2 C -0.017966 3 C -0.017966 4 C 0.055503 5 C 0.031378 6 C 0.031379 13 C 0.005514 15 C 0.005513 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9704 Y= -0.0008 Z= -1.7082 Tot= 5.2557 N-N= 4.754043683967D+02 E-N=-8.524186425237D+02 KE=-4.740307232102D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.093 -0.023 94.383 9.080 0.046 39.526 Calling FoFJK, ICntrl= 2127 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 -0.000006616 -0.000000061 0.000009958 2 6 0.000002506 -0.000000074 -0.000010098 3 6 0.000002508 -0.000000015 -0.000010250 4 6 -0.000006663 0.000000094 0.000009739 5 6 -0.000031833 0.000000052 0.000010516 6 6 -0.000031717 0.000000222 0.000010635 7 1 0.000000815 -0.000000033 -0.000002002 8 1 -0.000003539 0.000000012 -0.000000396 9 1 -0.000000558 0.000000009 0.000000840 10 1 -0.000003561 0.000000009 -0.000000421 11 1 -0.000000551 -0.000000007 0.000000875 12 1 0.000000808 0.000000026 -0.000002031 13 6 -0.000000739 -0.000000183 0.000020142 14 1 -0.000000313 0.000000303 0.000001485 15 6 -0.000000711 0.000000105 0.000020111 16 1 -0.000000296 -0.000000314 0.000001480 17 6 0.000008192 -0.000000397 0.000000496 18 6 0.000008151 0.000000325 0.000000627 19 8 0.000023413 -0.000000961 -0.000019011 20 8 0.000023610 0.000000883 -0.000019562 21 8 0.000023794 -0.000000033 -0.000027496 22 1 -0.000003361 0.000000004 0.000002178 23 1 -0.000003341 0.000000035 0.000002184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031833 RMS 0.000010027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000833014 Magnitude of analytic gradient = 0.0000832942 Magnitude of difference = 0.0000001858 Angle between gradients (degrees)= 0.1277 Pt 73 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172199609 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.190918 -1.289913 -0.036385 2 6 0 -2.405227 -0.672498 -0.674555 3 6 0 -2.405786 0.671569 -0.673469 4 6 0 -1.191984 1.288961 -0.034313 5 6 0 -1.109995 0.761105 1.404883 6 6 0 -1.109384 -0.764306 1.403660 7 1 0 -3.191843 -1.316618 -1.076157 8 1 0 -1.982786 -1.154028 1.984882 9 1 0 -1.219846 2.406669 -0.048035 10 1 0 -1.983695 1.149193 1.986750 11 1 0 -1.217855 -2.407621 -0.051906 12 1 0 -3.192938 1.315684 -1.074030 13 6 0 0.027274 -0.773990 -0.817102 14 1 0 0.006721 -1.180155 -1.861663 15 6 0 0.026620 0.775302 -0.815881 16 1 0 0.005687 1.183096 -1.859800 17 6 0 1.344102 -1.142287 -0.174184 18 6 0 1.343157 1.143699 -0.172427 19 8 0 1.878172 2.209473 0.084482 20 8 0 1.879985 -2.208011 0.081117 21 8 0 2.075054 0.000749 0.164744 22 1 0 -0.178797 1.151988 1.890678 23 1 0 -0.177885 -1.155223 1.888850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504330 0.000000 3 C 2.393573 1.344067 0.000000 4 C 2.578874 2.393572 1.504330 0.000000 5 C 2.508082 2.838469 2.450845 1.535135 0.000000 6 C 1.535135 2.450840 2.838461 2.508085 1.525412 7 H 2.255114 1.093133 2.175530 3.445855 3.847932 8 H 2.175095 2.735495 3.252470 3.266605 2.183093 9 H 3.696714 3.358412 2.192760 1.118140 2.197935 10 H 3.266620 3.252506 2.735517 2.175095 1.119166 11 H 1.118140 2.192760 3.358412 3.696714 3.489225 12 H 3.445856 2.175530 1.093133 2.255114 3.284999 13 C 1.536127 2.438787 2.833735 2.520935 2.930377 14 H 2.185870 2.735770 3.265100 3.297367 3.960539 15 C 2.520938 2.833722 2.438779 1.536128 2.494772 16 H 3.297345 3.265049 2.735735 2.185869 3.475770 17 C 2.543051 3.811633 4.195357 3.516001 3.484099 18 C 3.516037 4.195366 3.811631 2.543053 2.941469 19 O 4.656139 5.218180 4.614319 3.207384 3.573566 20 O 3.207360 4.614313 5.218162 4.656085 4.416785 21 O 3.517504 4.607668 4.607660 3.517478 3.501517 22 H 3.271214 3.855666 3.430034 2.179656 1.120676 23 H 2.179657 3.430032 3.855670 3.271236 2.185261 6 7 8 9 10 6 C 0.000000 7 H 3.284993 0.000000 8 H 1.119166 3.295180 0.000000 9 H 3.489227 4.336898 4.170539 0.000000 10 H 2.183093 4.113544 2.303222 2.510988 0.000000 11 H 2.197936 2.477096 2.510999 4.814292 4.170558 12 H 3.847922 2.632303 4.113500 2.477097 3.295203 13 C 2.494767 3.274793 3.469276 3.501909 3.950217 14 H 3.475766 3.296431 4.330673 4.202264 4.919136 15 C 2.930402 3.847386 3.950227 2.191946 3.469279 16 H 3.960546 4.133627 4.919121 2.506303 4.330674 17 C 2.941437 4.628039 3.966092 4.380050 4.582003 18 C 3.484177 5.237950 4.582077 2.859992 3.966109 19 O 4.416909 6.283746 5.461836 3.107115 4.433603 20 O 3.573476 5.278002 4.433531 5.560657 5.461710 21 O 3.501552 5.569156 4.594831 4.085351 4.594788 22 H 2.185260 4.896384 2.929327 2.533103 1.807455 23 H 1.120676 4.230988 1.807454 4.186201 2.929312 11 12 13 14 15 11 H 0.000000 12 H 4.336898 0.000000 13 C 2.191945 3.847403 0.000000 14 H 2.506288 4.133690 1.120938 0.000000 15 C 3.501910 3.274783 1.549292 2.217627 0.000000 16 H 4.202236 3.296394 2.217628 2.363252 1.120938 17 C 2.860008 5.237945 1.510967 2.153510 2.413438 18 C 4.380090 4.628026 2.413439 3.168577 1.510966 19 O 5.560715 5.277989 3.624877 4.333519 2.509132 20 O 3.107113 6.283736 2.509134 2.887906 3.624876 21 O 4.085393 5.569143 2.399510 3.127117 2.399508 22 H 4.186178 4.230997 3.329253 4.421920 2.740356 23 H 2.533095 4.896384 2.740365 3.755136 3.329312 16 17 18 19 20 16 H 0.000000 17 C 3.168606 0.000000 18 C 2.153510 2.285988 0.000000 19 O 2.887885 3.403886 1.219884 0.000000 20 O 4.333562 1.219884 3.403885 4.417487 0.000000 21 O 3.127140 1.398462 1.398461 2.218934 2.218934 22 H 3.755141 3.441886 2.563751 2.934577 4.336207 23 H 4.421969 2.563732 3.442016 4.336392 2.934466 21 22 23 21 O 0.000000 22 H 3.063339 0.000000 23 H 3.063420 2.307212 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): 1.2962312 0.9036021 0.6746118 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 475.4043657056 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= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.159909128044 A.U. after 4 cycles NFock= 3 Conv=0.92D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59347 -1.48287 -1.45387 -1.37370 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97499 -0.90157 -0.87237 Alpha occ. eigenvalues -- -0.84119 -0.79485 -0.69156 -0.68121 -0.66653 Alpha occ. eigenvalues -- -0.66012 -0.63042 -0.59973 -0.58573 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17934 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164540 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 0.854444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901343 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 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 4.136874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694790 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 6.254972 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254972 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249334 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902739 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902738 Mulliken charges: 1 1 C -0.067019 2 C -0.163522 3 C -0.163522 4 C -0.067020 5 C -0.164540 6 C -0.164540 7 H 0.145556 8 H 0.098657 9 H 0.122522 10 H 0.098657 11 H 0.122522 12 H 0.145556 13 C -0.136874 14 H 0.142388 15 C -0.136875 16 H 0.142388 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 22 H 0.097261 23 H 0.097262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055503 2 C -0.017966 3 C -0.017966 4 C 0.055503 5 C 0.031378 6 C 0.031379 13 C 0.005514 15 C 0.005513 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9704 Y= -0.0008 Z= -1.7082 Tot= 5.2557 N-N= 4.754043657056D+02 E-N=-8.524186369227D+02 KE=-4.740307227858D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.093 -0.023 94.383 9.080 0.046 39.526 Calling FoFJK, ICntrl= 2127 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 -0.000006621 -0.000000061 0.000009947 2 6 0.000002515 -0.000000075 -0.000010112 3 6 0.000002492 -0.000000007 -0.000010238 4 6 -0.000006674 0.000000093 0.000009728 5 6 -0.000031829 0.000000054 0.000010515 6 6 -0.000031719 0.000000224 0.000010635 7 1 0.000000815 -0.000000033 -0.000002002 8 1 -0.000003539 0.000000014 -0.000000396 9 1 -0.000000558 0.000000009 0.000000839 10 1 -0.000003555 0.000000009 -0.000000417 11 1 -0.000000550 -0.000000006 0.000000876 12 1 0.000000815 0.000000018 -0.000002021 13 6 -0.000000750 -0.000000187 0.000020153 14 1 -0.000000308 0.000000304 0.000001484 15 6 -0.000000726 0.000000109 0.000020123 16 1 -0.000000291 -0.000000313 0.000001480 17 6 0.000008211 -0.000000432 0.000000473 18 6 0.000008158 0.000000354 0.000000630 19 8 0.000023336 -0.000000970 -0.000018909 20 8 0.000023522 0.000000895 -0.000019441 21 8 0.000023957 -0.000000032 -0.000027703 22 1 -0.000003359 0.000000003 0.000002173 23 1 -0.000003342 0.000000034 0.000002182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031829 RMS 0.000010030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000832995 Magnitude of analytic gradient = 0.0000833173 Magnitude of difference = 0.0000002103 Angle between gradients (degrees)= 0.1441 Pt 73 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172191474 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.190918 -1.289913 -0.036385 2 6 0 -2.405228 -0.672498 -0.674555 3 6 0 -2.405786 0.671569 -0.673469 4 6 0 -1.191984 1.288961 -0.034313 5 6 0 -1.109994 0.761105 1.404883 6 6 0 -1.109383 -0.764306 1.403659 7 1 0 -3.191843 -1.316618 -1.076156 8 1 0 -1.982785 -1.154028 1.984882 9 1 0 -1.219846 2.406669 -0.048034 10 1 0 -1.983694 1.149193 1.986750 11 1 0 -1.217855 -2.407621 -0.051906 12 1 0 -3.192938 1.315684 -1.074029 13 6 0 0.027274 -0.773990 -0.817102 14 1 0 0.006721 -1.180155 -1.861663 15 6 0 0.026620 0.775302 -0.815881 16 1 0 0.005687 1.183097 -1.859800 17 6 0 1.344102 -1.142287 -0.174185 18 6 0 1.343158 1.143699 -0.172428 19 8 0 1.878171 2.209474 0.084483 20 8 0 1.879984 -2.208011 0.081119 21 8 0 2.075056 0.000749 0.164741 22 1 0 -0.178796 1.151988 1.890678 23 1 0 -0.177885 -1.155223 1.888850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504330 0.000000 3 C 2.393573 1.344067 0.000000 4 C 2.578874 2.393572 1.504330 0.000000 5 C 2.508082 2.838469 2.450845 1.535135 0.000000 6 C 1.535135 2.450840 2.838461 2.508085 1.525412 7 H 2.255114 1.093133 2.175530 3.445855 3.847932 8 H 2.175095 2.735495 3.252470 3.266605 2.183093 9 H 3.696714 3.358412 2.192760 1.118140 2.197935 10 H 3.266620 3.252506 2.735517 2.175095 1.119166 11 H 1.118140 2.192760 3.358412 3.696714 3.489225 12 H 3.445856 2.175530 1.093133 2.255114 3.284999 13 C 1.536127 2.438787 2.833735 2.520935 2.930377 14 H 2.185870 2.735770 3.265100 3.297367 3.960538 15 C 2.520938 2.833722 2.438779 1.536128 2.494772 16 H 3.297345 3.265049 2.735735 2.185869 3.475770 17 C 2.543051 3.811633 4.195357 3.516001 3.484099 18 C 3.516037 4.195366 3.811631 2.543053 2.941469 19 O 4.656138 5.218180 4.614318 3.207383 3.573564 20 O 3.207359 4.614313 5.218162 4.656084 4.416783 21 O 3.517506 4.607669 4.607661 3.517479 3.501519 22 H 3.271214 3.855666 3.430034 2.179656 1.120676 23 H 2.179657 3.430032 3.855670 3.271236 2.185261 6 7 8 9 10 6 C 0.000000 7 H 3.284992 0.000000 8 H 1.119166 3.295180 0.000000 9 H 3.489227 4.336898 4.170538 0.000000 10 H 2.183093 4.113545 2.303222 2.510988 0.000000 11 H 2.197936 2.477096 2.510999 4.814292 4.170558 12 H 3.847921 2.632303 4.113500 2.477097 3.295203 13 C 2.494767 3.274793 3.469276 3.501909 3.950217 14 H 3.475766 3.296431 4.330673 4.202264 4.919136 15 C 2.930402 3.847386 3.950227 2.191945 3.469279 16 H 3.960546 4.133627 4.919121 2.506303 4.330674 17 C 2.941437 4.628039 3.966092 4.380050 4.582003 18 C 3.484178 5.237950 4.582077 2.859992 3.966109 19 O 4.416908 6.283745 5.461835 3.107114 4.433601 20 O 3.573474 5.278001 4.433529 5.560657 5.461708 21 O 3.501554 5.569157 4.594834 4.085352 4.594790 22 H 2.185260 4.896384 2.929327 2.533104 1.807454 23 H 1.120676 4.230988 1.807454 4.186201 2.929312 11 12 13 14 15 11 H 0.000000 12 H 4.336898 0.000000 13 C 2.191945 3.847403 0.000000 14 H 2.506288 4.133690 1.120938 0.000000 15 C 3.501910 3.274784 1.549292 2.217627 0.000000 16 H 4.202236 3.296395 2.217628 2.363252 1.120938 17 C 2.860008 5.237946 1.510967 2.153510 2.413438 18 C 4.380090 4.628026 2.413439 3.168577 1.510966 19 O 5.560714 5.277988 3.624877 4.333520 2.509132 20 O 3.107112 6.283735 2.509134 2.887907 3.624876 21 O 4.085394 5.569144 2.399510 3.127116 2.399508 22 H 4.186178 4.230997 3.329253 4.421919 2.740355 23 H 2.533095 4.896384 2.740365 3.755136 3.329312 16 17 18 19 20 16 H 0.000000 17 C 3.168606 0.000000 18 C 2.153510 2.285988 0.000000 19 O 2.887886 3.403886 1.219884 0.000000 20 O 4.333563 1.219884 3.403885 4.417487 0.000000 21 O 3.127139 1.398462 1.398461 2.218934 2.218934 22 H 3.755141 3.441885 2.563750 2.934575 4.336205 23 H 4.421969 2.563732 3.442017 4.336391 2.934463 21 22 23 21 O 0.000000 22 H 3.063341 0.000000 23 H 3.063423 2.307212 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): 1.2962312 0.9036022 0.6746119 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 475.4043684679 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= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.159909127969 A.U. after 4 cycles NFock= 3 Conv=0.97D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59347 -1.48287 -1.45387 -1.37370 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97499 -0.90157 -0.87237 Alpha occ. eigenvalues -- -0.84119 -0.79485 -0.69156 -0.68121 -0.66653 Alpha occ. eigenvalues -- -0.66012 -0.63042 -0.59973 -0.58573 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17934 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164540 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 0.854444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901343 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 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 4.136874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694790 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 6.254972 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254972 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249334 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902739 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902738 Mulliken charges: 1 1 C -0.067019 2 C -0.163522 3 C -0.163522 4 C -0.067020 5 C -0.164540 6 C -0.164540 7 H 0.145556 8 H 0.098657 9 H 0.122522 10 H 0.098657 11 H 0.122522 12 H 0.145556 13 C -0.136874 14 H 0.142388 15 C -0.136875 16 H 0.142388 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 22 H 0.097261 23 H 0.097262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055503 2 C -0.017966 3 C -0.017966 4 C 0.055503 5 C 0.031378 6 C 0.031379 13 C 0.005514 15 C 0.005513 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9704 Y= -0.0008 Z= -1.7082 Tot= 5.2557 N-N= 4.754043684679D+02 E-N=-8.524186426772D+02 KE=-4.740307232666D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.093 -0.023 94.383 9.080 0.046 39.526 Calling FoFJK, ICntrl= 2127 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 -0.000006616 -0.000000062 0.000009961 2 6 0.000002522 -0.000000057 -0.000010090 3 6 0.000002505 -0.000000015 -0.000010251 4 6 -0.000006663 0.000000095 0.000009737 5 6 -0.000031835 0.000000050 0.000010518 6 6 -0.000031717 0.000000220 0.000010637 7 1 0.000000798 -0.000000048 -0.000002011 8 1 -0.000003537 0.000000012 -0.000000394 9 1 -0.000000559 0.000000010 0.000000839 10 1 -0.000003562 0.000000009 -0.000000419 11 1 -0.000000552 -0.000000007 0.000000875 12 1 0.000000810 0.000000024 -0.000002029 13 6 -0.000000733 -0.000000179 0.000020135 14 1 -0.000000314 0.000000303 0.000001484 15 6 -0.000000702 0.000000101 0.000020105 16 1 -0.000000294 -0.000000314 0.000001479 17 6 0.000008215 -0.000000361 0.000000462 18 6 0.000008173 0.000000294 0.000000600 19 8 0.000023383 -0.000000944 -0.000018937 20 8 0.000023578 0.000000862 -0.000019484 21 8 0.000023798 -0.000000035 -0.000027578 22 1 -0.000003359 0.000000006 0.000002178 23 1 -0.000003339 0.000000037 0.000002182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031835 RMS 0.000010025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000833096 Magnitude of analytic gradient = 0.0000832714 Magnitude of difference = 0.0000001129 Angle between gradients (degrees)= 0.0731 Pt 73 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172201368 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.190918 -1.289913 -0.036385 2 6 0 -2.405227 -0.672498 -0.674555 3 6 0 -2.405786 0.671569 -0.673469 4 6 0 -1.191984 1.288961 -0.034313 5 6 0 -1.109995 0.761105 1.404882 6 6 0 -1.109383 -0.764306 1.403659 7 1 0 -3.191843 -1.316618 -1.076157 8 1 0 -1.982785 -1.154028 1.984882 9 1 0 -1.219846 2.406669 -0.048035 10 1 0 -1.983694 1.149193 1.986750 11 1 0 -1.217855 -2.407621 -0.051906 12 1 0 -3.192938 1.315684 -1.074030 13 6 0 0.027274 -0.773990 -0.817102 14 1 0 0.006721 -1.180155 -1.861663 15 6 0 0.026620 0.775302 -0.815881 16 1 0 0.005687 1.183096 -1.859800 17 6 0 1.344102 -1.142287 -0.174185 18 6 0 1.343158 1.143699 -0.172427 19 8 0 1.878171 2.209473 0.084483 20 8 0 1.879984 -2.208011 0.081119 21 8 0 2.075055 0.000749 0.164742 22 1 0 -0.178797 1.151988 1.890678 23 1 0 -0.177885 -1.155223 1.888850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504330 0.000000 3 C 2.393573 1.344067 0.000000 4 C 2.578874 2.393572 1.504330 0.000000 5 C 2.508082 2.838469 2.450845 1.535135 0.000000 6 C 1.535135 2.450840 2.838461 2.508085 1.525412 7 H 2.255114 1.093133 2.175530 3.445855 3.847932 8 H 2.175095 2.735495 3.252470 3.266605 2.183093 9 H 3.696714 3.358412 2.192760 1.118140 2.197935 10 H 3.266620 3.252506 2.735517 2.175095 1.119166 11 H 1.118140 2.192760 3.358412 3.696714 3.489225 12 H 3.445856 2.175530 1.093133 2.255114 3.284999 13 C 1.536127 2.438787 2.833735 2.520935 2.930377 14 H 2.185870 2.735770 3.265100 3.297367 3.960539 15 C 2.520938 2.833722 2.438779 1.536128 2.494772 16 H 3.297345 3.265049 2.735735 2.185869 3.475770 17 C 2.543051 3.811633 4.195357 3.516001 3.484099 18 C 3.516037 4.195366 3.811631 2.543053 2.941469 19 O 4.656138 5.218180 4.614319 3.207384 3.573564 20 O 3.207359 4.614313 5.218162 4.656085 4.416783 21 O 3.517505 4.607669 4.607661 3.517479 3.501519 22 H 3.271214 3.855666 3.430034 2.179656 1.120676 23 H 2.179657 3.430032 3.855670 3.271236 2.185261 6 7 8 9 10 6 C 0.000000 7 H 3.284993 0.000000 8 H 1.119166 3.295180 0.000000 9 H 3.489227 4.336898 4.170539 0.000000 10 H 2.183093 4.113544 2.303222 2.510988 0.000000 11 H 2.197936 2.477096 2.510999 4.814292 4.170558 12 H 3.847921 2.632303 4.113500 2.477097 3.295203 13 C 2.494767 3.274793 3.469276 3.501909 3.950217 14 H 3.475766 3.296431 4.330673 4.202264 4.919136 15 C 2.930402 3.847386 3.950227 2.191945 3.469280 16 H 3.960546 4.133627 4.919121 2.506303 4.330674 17 C 2.941437 4.628039 3.966092 4.380050 4.582003 18 C 3.484177 5.237950 4.582077 2.859992 3.966109 19 O 4.416908 6.283745 5.461835 3.107114 4.433601 20 O 3.573474 5.278001 4.433529 5.560657 5.461709 21 O 3.501553 5.569157 4.594833 4.085352 4.594789 22 H 2.185260 4.896384 2.929327 2.533103 1.807455 23 H 1.120676 4.230988 1.807454 4.186201 2.929312 11 12 13 14 15 11 H 0.000000 12 H 4.336898 0.000000 13 C 2.191945 3.847403 0.000000 14 H 2.506288 4.133690 1.120938 0.000000 15 C 3.501910 3.274783 1.549292 2.217627 0.000000 16 H 4.202236 3.296394 2.217628 2.363252 1.120938 17 C 2.860008 5.237945 1.510967 2.153510 2.413438 18 C 4.380090 4.628026 2.413439 3.168577 1.510966 19 O 5.560714 5.277988 3.624877 4.333520 2.509132 20 O 3.107112 6.283735 2.509134 2.887907 3.624876 21 O 4.085394 5.569144 2.399510 3.127117 2.399508 22 H 4.186178 4.230997 3.329253 4.421920 2.740356 23 H 2.533095 4.896384 2.740365 3.755136 3.329312 16 17 18 19 20 16 H 0.000000 17 C 3.168606 0.000000 18 C 2.153510 2.285988 0.000000 19 O 2.887886 3.403886 1.219884 0.000000 20 O 4.333563 1.219884 3.403885 4.417487 0.000000 21 O 3.127139 1.398462 1.398461 2.218934 2.218934 22 H 3.755141 3.441886 2.563751 2.934575 4.336206 23 H 4.421969 2.563732 3.442016 4.336391 2.934464 21 22 23 21 O 0.000000 22 H 3.063341 0.000000 23 H 3.063422 2.307212 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): 1.2962312 0.9036022 0.6746118 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 475.4043675045 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= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.159909127988 A.U. after 4 cycles NFock= 3 Conv=0.22D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59347 -1.48287 -1.45387 -1.37370 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97499 -0.90157 -0.87237 Alpha occ. eigenvalues -- -0.84119 -0.79485 -0.69156 -0.68121 -0.66653 Alpha occ. eigenvalues -- -0.66012 -0.63042 -0.59973 -0.58573 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17934 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164540 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 0.854444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901343 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 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 4.136874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694790 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 6.254972 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254972 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249334 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902739 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902738 Mulliken charges: 1 1 C -0.067019 2 C -0.163522 3 C -0.163522 4 C -0.067020 5 C -0.164540 6 C -0.164540 7 H 0.145556 8 H 0.098657 9 H 0.122522 10 H 0.098657 11 H 0.122522 12 H 0.145556 13 C -0.136874 14 H 0.142388 15 C -0.136875 16 H 0.142388 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 22 H 0.097261 23 H 0.097262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055503 2 C -0.017966 3 C -0.017966 4 C 0.055503 5 C 0.031378 6 C 0.031379 13 C 0.005514 15 C 0.005513 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9704 Y= -0.0008 Z= -1.7082 Tot= 5.2557 N-N= 4.754043675045D+02 E-N=-8.524186407485D+02 KE=-4.740307230396D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.093 -0.023 94.383 9.080 0.046 39.526 Calling FoFJK, ICntrl= 2127 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 -0.000006617 -0.000000060 0.000009947 2 6 0.000002520 -0.000000071 -0.000010106 3 6 0.000002506 -0.000000017 -0.000010236 4 6 -0.000006668 0.000000093 0.000009729 5 6 -0.000031827 0.000000055 0.000010511 6 6 -0.000031711 0.000000225 0.000010631 7 1 0.000000809 -0.000000038 -0.000002004 8 1 -0.000003539 0.000000012 -0.000000396 9 1 -0.000000558 0.000000009 0.000000839 10 1 -0.000003555 0.000000008 -0.000000420 11 1 -0.000000550 -0.000000007 0.000000876 12 1 0.000000805 0.000000027 -0.000002028 13 6 -0.000000748 -0.000000186 0.000020149 14 1 -0.000000309 0.000000303 0.000001485 15 6 -0.000000722 0.000000106 0.000020118 16 1 -0.000000293 -0.000000313 0.000001480 17 6 0.000008194 -0.000000408 0.000000495 18 6 0.000008147 0.000000330 0.000000641 19 8 0.000023368 -0.000000958 -0.000018944 20 8 0.000023559 0.000000882 -0.000019485 21 8 0.000023889 -0.000000032 -0.000027637 22 1 -0.000003361 0.000000003 0.000002174 23 1 -0.000003340 0.000000035 0.000002183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031827 RMS 0.000010028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000832787 Magnitude of analytic gradient = 0.0000833029 Magnitude of difference = 0.0000000601 Angle between gradients (degrees)= 0.0378 Pt 73 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172198619 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.190918 -1.289913 -0.036385 2 6 0 -2.405227 -0.672498 -0.674555 3 6 0 -2.405786 0.671569 -0.673469 4 6 0 -1.191984 1.288961 -0.034313 5 6 0 -1.109995 0.761105 1.404883 6 6 0 -1.109383 -0.764306 1.403659 7 1 0 -3.191843 -1.316618 -1.076156 8 1 0 -1.982785 -1.154028 1.984882 9 1 0 -1.219846 2.406669 -0.048035 10 1 0 -1.983694 1.149193 1.986750 11 1 0 -1.217855 -2.407621 -0.051906 12 1 0 -3.192938 1.315684 -1.074030 13 6 0 0.027274 -0.773990 -0.817102 14 1 0 0.006721 -1.180155 -1.861663 15 6 0 0.026620 0.775302 -0.815881 16 1 0 0.005687 1.183096 -1.859800 17 6 0 1.344102 -1.142287 -0.174185 18 6 0 1.343158 1.143699 -0.172428 19 8 0 1.878171 2.209474 0.084483 20 8 0 1.879984 -2.208011 0.081119 21 8 0 2.075056 0.000749 0.164741 22 1 0 -0.178797 1.151988 1.890678 23 1 0 -0.177885 -1.155223 1.888850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504330 0.000000 3 C 2.393573 1.344067 0.000000 4 C 2.578874 2.393572 1.504330 0.000000 5 C 2.508082 2.838469 2.450845 1.535135 0.000000 6 C 1.535135 2.450840 2.838461 2.508085 1.525412 7 H 2.255114 1.093133 2.175530 3.445855 3.847932 8 H 2.175095 2.735495 3.252470 3.266605 2.183093 9 H 3.696714 3.358412 2.192760 1.118140 2.197935 10 H 3.266620 3.252506 2.735517 2.175095 1.119166 11 H 1.118140 2.192760 3.358412 3.696714 3.489225 12 H 3.445856 2.175530 1.093133 2.255114 3.284999 13 C 1.536127 2.438787 2.833735 2.520935 2.930377 14 H 2.185870 2.735770 3.265100 3.297367 3.960539 15 C 2.520938 2.833722 2.438779 1.536128 2.494772 16 H 3.297345 3.265049 2.735735 2.185869 3.475770 17 C 2.543051 3.811633 4.195357 3.516001 3.484099 18 C 3.516037 4.195366 3.811631 2.543053 2.941469 19 O 4.656138 5.218180 4.614318 3.207383 3.573564 20 O 3.207359 4.614313 5.218162 4.656084 4.416783 21 O 3.517505 4.607669 4.607661 3.517479 3.501519 22 H 3.271214 3.855666 3.430034 2.179656 1.120676 23 H 2.179657 3.430032 3.855670 3.271236 2.185261 6 7 8 9 10 6 C 0.000000 7 H 3.284992 0.000000 8 H 1.119166 3.295180 0.000000 9 H 3.489227 4.336898 4.170539 0.000000 10 H 2.183093 4.113545 2.303222 2.510988 0.000000 11 H 2.197936 2.477096 2.510999 4.814292 4.170558 12 H 3.847921 2.632303 4.113500 2.477097 3.295203 13 C 2.494767 3.274793 3.469276 3.501909 3.950217 14 H 3.475766 3.296431 4.330673 4.202264 4.919136 15 C 2.930402 3.847386 3.950227 2.191945 3.469279 16 H 3.960546 4.133627 4.919121 2.506303 4.330674 17 C 2.941437 4.628039 3.966092 4.380050 4.582003 18 C 3.484177 5.237950 4.582077 2.859992 3.966109 19 O 4.416908 6.283745 5.461835 3.107114 4.433601 20 O 3.573474 5.278001 4.433529 5.560657 5.461709 21 O 3.501554 5.569157 4.594834 4.085352 4.594790 22 H 2.185260 4.896384 2.929327 2.533103 1.807454 23 H 1.120676 4.230988 1.807454 4.186201 2.929312 11 12 13 14 15 11 H 0.000000 12 H 4.336898 0.000000 13 C 2.191945 3.847403 0.000000 14 H 2.506288 4.133690 1.120938 0.000000 15 C 3.501910 3.274784 1.549292 2.217627 0.000000 16 H 4.202236 3.296395 2.217628 2.363252 1.120938 17 C 2.860008 5.237945 1.510967 2.153510 2.413438 18 C 4.380090 4.628026 2.413439 3.168577 1.510966 19 O 5.560714 5.277988 3.624877 4.333520 2.509132 20 O 3.107112 6.283735 2.509134 2.887907 3.624876 21 O 4.085394 5.569144 2.399510 3.127116 2.399508 22 H 4.186178 4.230997 3.329253 4.421919 2.740356 23 H 2.533095 4.896384 2.740365 3.755136 3.329312 16 17 18 19 20 16 H 0.000000 17 C 3.168606 0.000000 18 C 2.153510 2.285988 0.000000 19 O 2.887886 3.403886 1.219884 0.000000 20 O 4.333563 1.219884 3.403885 4.417487 0.000000 21 O 3.127139 1.398462 1.398461 2.218934 2.218934 22 H 3.755141 3.441886 2.563751 2.934575 4.336205 23 H 4.421969 2.563732 3.442016 4.336391 2.934463 21 22 23 21 O 0.000000 22 H 3.063341 0.000000 23 H 3.063423 2.307212 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): 1.2962312 0.9036022 0.6746118 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 475.4043682873 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= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.159909127973 A.U. after 3 cycles NFock= 2 Conv=0.73D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59347 -1.48287 -1.45387 -1.37370 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97499 -0.90157 -0.87237 Alpha occ. eigenvalues -- -0.84119 -0.79485 -0.69156 -0.68121 -0.66653 Alpha occ. eigenvalues -- -0.66012 -0.63042 -0.59973 -0.58573 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17934 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164540 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 0.854444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901343 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 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 4.136874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694790 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 6.254972 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254972 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249334 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902739 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902738 Mulliken charges: 1 1 C -0.067019 2 C -0.163522 3 C -0.163522 4 C -0.067020 5 C -0.164540 6 C -0.164540 7 H 0.145556 8 H 0.098657 9 H 0.122522 10 H 0.098657 11 H 0.122522 12 H 0.145556 13 C -0.136874 14 H 0.142388 15 C -0.136875 16 H 0.142388 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 22 H 0.097261 23 H 0.097262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055503 2 C -0.017966 3 C -0.017966 4 C 0.055503 5 C 0.031378 6 C 0.031379 13 C 0.005514 15 C 0.005513 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9704 Y= -0.0008 Z= -1.7082 Tot= 5.2557 N-N= 4.754043682873D+02 E-N=-8.524186422758D+02 KE=-4.740307232785D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.093 -0.023 94.383 9.080 0.046 39.526 Calling FoFJK, ICntrl= 2127 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 -0.000006617 -0.000000061 0.000009955 2 6 0.000002520 -0.000000062 -0.000010092 3 6 0.000002515 -0.000000023 -0.000010244 4 6 -0.000006666 0.000000093 0.000009734 5 6 -0.000031831 0.000000052 0.000010516 6 6 -0.000031716 0.000000222 0.000010635 7 1 0.000000802 -0.000000045 -0.000002009 8 1 -0.000003538 0.000000012 -0.000000395 9 1 -0.000000558 0.000000010 0.000000839 10 1 -0.000003560 0.000000009 -0.000000419 11 1 -0.000000551 -0.000000007 0.000000876 12 1 0.000000800 0.000000032 -0.000002034 13 6 -0.000000739 -0.000000183 0.000020142 14 1 -0.000000312 0.000000303 0.000001485 15 6 -0.000000711 0.000000104 0.000020111 16 1 -0.000000294 -0.000000314 0.000001480 17 6 0.000008206 -0.000000393 0.000000481 18 6 0.000008162 0.000000320 0.000000618 19 8 0.000023379 -0.000000957 -0.000018955 20 8 0.000023574 0.000000878 -0.000019504 21 8 0.000023834 -0.000000032 -0.000027579 22 1 -0.000003359 0.000000005 0.000002177 23 1 -0.000003340 0.000000036 0.000002182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031831 RMS 0.000010026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000832974 Magnitude of analytic gradient = 0.0000832861 Magnitude of difference = 0.0000000556 Angle between gradients (degrees)= 0.0375 Pt 73 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172200246 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.190918 -1.289913 -0.036385 2 6 0 -2.405227 -0.672498 -0.674555 3 6 0 -2.405786 0.671569 -0.673469 4 6 0 -1.191984 1.288961 -0.034313 5 6 0 -1.109995 0.761105 1.404883 6 6 0 -1.109383 -0.764306 1.403660 7 1 0 -3.191843 -1.316619 -1.076156 8 1 0 -1.982785 -1.154028 1.984882 9 1 0 -1.219846 2.406669 -0.048035 10 1 0 -1.983694 1.149193 1.986750 11 1 0 -1.217855 -2.407621 -0.051906 12 1 0 -3.192938 1.315684 -1.074030 13 6 0 0.027274 -0.773990 -0.817102 14 1 0 0.006721 -1.180155 -1.861663 15 6 0 0.026620 0.775302 -0.815881 16 1 0 0.005687 1.183096 -1.859800 17 6 0 1.344102 -1.142287 -0.174185 18 6 0 1.343158 1.143699 -0.172427 19 8 0 1.878171 2.209473 0.084483 20 8 0 1.879984 -2.208011 0.081118 21 8 0 2.075055 0.000749 0.164742 22 1 0 -0.178797 1.151988 1.890678 23 1 0 -0.177885 -1.155223 1.888850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504330 0.000000 3 C 2.393573 1.344067 0.000000 4 C 2.578874 2.393572 1.504330 0.000000 5 C 2.508082 2.838469 2.450845 1.535135 0.000000 6 C 1.535135 2.450840 2.838461 2.508085 1.525412 7 H 2.255114 1.093133 2.175530 3.445855 3.847932 8 H 2.175095 2.735495 3.252470 3.266605 2.183093 9 H 3.696714 3.358412 2.192760 1.118140 2.197935 10 H 3.266620 3.252506 2.735517 2.175095 1.119166 11 H 1.118140 2.192760 3.358412 3.696714 3.489225 12 H 3.445856 2.175530 1.093133 2.255114 3.284999 13 C 1.536127 2.438787 2.833735 2.520935 2.930377 14 H 2.185870 2.735770 3.265100 3.297367 3.960539 15 C 2.520938 2.833722 2.438779 1.536128 2.494772 16 H 3.297345 3.265049 2.735735 2.185869 3.475770 17 C 2.543051 3.811633 4.195357 3.516001 3.484099 18 C 3.516037 4.195366 3.811631 2.543053 2.941469 19 O 4.656138 5.218180 4.614319 3.207384 3.573564 20 O 3.207359 4.614313 5.218162 4.656085 4.416784 21 O 3.517505 4.607669 4.607661 3.517479 3.501519 22 H 3.271214 3.855666 3.430034 2.179656 1.120676 23 H 2.179657 3.430032 3.855670 3.271236 2.185261 6 7 8 9 10 6 C 0.000000 7 H 3.284993 0.000000 8 H 1.119166 3.295180 0.000000 9 H 3.489227 4.336898 4.170539 0.000000 10 H 2.183093 4.113544 2.303222 2.510988 0.000000 11 H 2.197936 2.477096 2.510999 4.814292 4.170558 12 H 3.847922 2.632303 4.113500 2.477097 3.295203 13 C 2.494767 3.274793 3.469276 3.501909 3.950217 14 H 3.475766 3.296431 4.330673 4.202264 4.919136 15 C 2.930402 3.847386 3.950227 2.191945 3.469279 16 H 3.960546 4.133627 4.919121 2.506303 4.330674 17 C 2.941437 4.628039 3.966092 4.380050 4.582003 18 C 3.484177 5.237950 4.582077 2.859992 3.966109 19 O 4.416908 6.283746 5.461835 3.107114 4.433601 20 O 3.573474 5.278002 4.433530 5.560657 5.461709 21 O 3.501553 5.569157 4.594833 4.085352 4.594789 22 H 2.185260 4.896384 2.929327 2.533103 1.807455 23 H 1.120676 4.230988 1.807454 4.186201 2.929312 11 12 13 14 15 11 H 0.000000 12 H 4.336898 0.000000 13 C 2.191945 3.847403 0.000000 14 H 2.506288 4.133690 1.120938 0.000000 15 C 3.501910 3.274784 1.549292 2.217627 0.000000 16 H 4.202236 3.296395 2.217628 2.363252 1.120938 17 C 2.860008 5.237946 1.510967 2.153510 2.413438 18 C 4.380090 4.628026 2.413439 3.168577 1.510966 19 O 5.560714 5.277988 3.624877 4.333520 2.509132 20 O 3.107112 6.283735 2.509134 2.887907 3.624876 21 O 4.085393 5.569144 2.399510 3.127117 2.399508 22 H 4.186178 4.230997 3.329253 4.421920 2.740356 23 H 2.533095 4.896384 2.740365 3.755136 3.329312 16 17 18 19 20 16 H 0.000000 17 C 3.168606 0.000000 18 C 2.153510 2.285988 0.000000 19 O 2.887886 3.403886 1.219884 0.000000 20 O 4.333563 1.219884 3.403885 4.417487 0.000000 21 O 3.127139 1.398462 1.398461 2.218934 2.218934 22 H 3.755141 3.441886 2.563751 2.934576 4.336206 23 H 4.421969 2.563732 3.442016 4.336391 2.934464 21 22 23 21 O 0.000000 22 H 3.063341 0.000000 23 H 3.063422 2.307212 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): 1.2962312 0.9036021 0.6746118 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 475.4043673149 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= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.159909127992 A.U. after 4 cycles NFock= 3 Conv=0.24D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59347 -1.48287 -1.45387 -1.37370 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97499 -0.90157 -0.87237 Alpha occ. eigenvalues -- -0.84119 -0.79485 -0.69156 -0.68121 -0.66653 Alpha occ. eigenvalues -- -0.66012 -0.63042 -0.59973 -0.58573 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17934 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164540 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 0.854444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901343 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 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 4.136874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694790 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 6.254972 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254972 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249334 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902739 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902738 Mulliken charges: 1 1 C -0.067019 2 C -0.163522 3 C -0.163522 4 C -0.067020 5 C -0.164540 6 C -0.164540 7 H 0.145556 8 H 0.098657 9 H 0.122522 10 H 0.098657 11 H 0.122522 12 H 0.145556 13 C -0.136874 14 H 0.142388 15 C -0.136875 16 H 0.142388 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 22 H 0.097261 23 H 0.097262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055503 2 C -0.017966 3 C -0.017966 4 C 0.055503 5 C 0.031378 6 C 0.031379 13 C 0.005514 15 C 0.005513 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9704 Y= -0.0008 Z= -1.7082 Tot= 5.2557 N-N= 4.754043673149D+02 E-N=-8.524186404157D+02 KE=-4.740307227733D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.093 -0.023 94.383 9.080 0.046 39.526 Calling FoFJK, ICntrl= 2127 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 -0.000006618 -0.000000062 0.000009950 2 6 0.000002500 -0.000000087 -0.000010116 3 6 0.000002482 0.000000003 -0.000010249 4 6 -0.000006668 0.000000095 0.000009730 5 6 -0.000031829 0.000000054 0.000010514 6 6 -0.000031714 0.000000224 0.000010634 7 1 0.000000828 -0.000000023 -0.000001995 8 1 -0.000003539 0.000000013 -0.000000396 9 1 -0.000000558 0.000000008 0.000000839 10 1 -0.000003556 0.000000009 -0.000000419 11 1 -0.000000551 -0.000000006 0.000000875 12 1 0.000000828 0.000000008 -0.000002016 13 6 -0.000000745 -0.000000185 0.000020147 14 1 -0.000000310 0.000000303 0.000001485 15 6 -0.000000718 0.000000106 0.000020117 16 1 -0.000000293 -0.000000314 0.000001480 17 6 0.000008202 -0.000000408 0.000000482 18 6 0.000008153 0.000000332 0.000000632 19 8 0.000023364 -0.000000961 -0.000018938 20 8 0.000023555 0.000000884 -0.000019476 21 8 0.000023888 -0.000000033 -0.000027639 22 1 -0.000003360 0.000000004 0.000002174 23 1 -0.000003341 0.000000035 0.000002183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031829 RMS 0.000010028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000832910 Magnitude of analytic gradient = 0.0000833023 Magnitude of difference = 0.0000000565 Angle between gradients (degrees)= 0.0381 Pt 73 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172197783 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.190918 -1.289913 -0.036385 2 6 0 -2.405227 -0.672498 -0.674555 3 6 0 -2.405786 0.671569 -0.673469 4 6 0 -1.191984 1.288961 -0.034313 5 6 0 -1.109995 0.761105 1.404883 6 6 0 -1.109383 -0.764306 1.403660 7 1 0 -3.191843 -1.316618 -1.076156 8 1 0 -1.982785 -1.154028 1.984882 9 1 0 -1.219846 2.406669 -0.048035 10 1 0 -1.983694 1.149193 1.986750 11 1 0 -1.217855 -2.407621 -0.051906 12 1 0 -3.192938 1.315684 -1.074030 13 6 0 0.027274 -0.773990 -0.817102 14 1 0 0.006721 -1.180155 -1.861663 15 6 0 0.026620 0.775302 -0.815881 16 1 0 0.005687 1.183096 -1.859800 17 6 0 1.344102 -1.142287 -0.174185 18 6 0 1.343158 1.143699 -0.172428 19 8 0 1.878171 2.209474 0.084483 20 8 0 1.879984 -2.208011 0.081119 21 8 0 2.075056 0.000749 0.164741 22 1 0 -0.178797 1.151988 1.890678 23 1 0 -0.177885 -1.155223 1.888850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504330 0.000000 3 C 2.393573 1.344067 0.000000 4 C 2.578874 2.393572 1.504330 0.000000 5 C 2.508082 2.838469 2.450845 1.535135 0.000000 6 C 1.535135 2.450840 2.838461 2.508085 1.525412 7 H 2.255114 1.093133 2.175530 3.445855 3.847932 8 H 2.175095 2.735495 3.252470 3.266605 2.183093 9 H 3.696714 3.358412 2.192760 1.118140 2.197935 10 H 3.266620 3.252506 2.735517 2.175095 1.119166 11 H 1.118140 2.192760 3.358412 3.696714 3.489225 12 H 3.445856 2.175530 1.093133 2.255114 3.284999 13 C 1.536127 2.438787 2.833735 2.520935 2.930377 14 H 2.185870 2.735770 3.265100 3.297367 3.960539 15 C 2.520938 2.833722 2.438779 1.536128 2.494772 16 H 3.297345 3.265049 2.735735 2.185869 3.475770 17 C 2.543051 3.811633 4.195357 3.516001 3.484099 18 C 3.516037 4.195366 3.811631 2.543053 2.941469 19 O 4.656138 5.218180 4.614318 3.207383 3.573564 20 O 3.207359 4.614313 5.218162 4.656084 4.416783 21 O 3.517505 4.607669 4.607661 3.517479 3.501519 22 H 3.271214 3.855666 3.430034 2.179656 1.120676 23 H 2.179657 3.430032 3.855670 3.271236 2.185261 6 7 8 9 10 6 C 0.000000 7 H 3.284993 0.000000 8 H 1.119166 3.295180 0.000000 9 H 3.489227 4.336898 4.170539 0.000000 10 H 2.183093 4.113545 2.303222 2.510988 0.000000 11 H 2.197936 2.477096 2.510999 4.814292 4.170558 12 H 3.847921 2.632303 4.113500 2.477097 3.295203 13 C 2.494767 3.274793 3.469276 3.501909 3.950217 14 H 3.475766 3.296431 4.330673 4.202264 4.919136 15 C 2.930402 3.847386 3.950227 2.191945 3.469279 16 H 3.960546 4.133627 4.919121 2.506303 4.330674 17 C 2.941437 4.628039 3.966092 4.380050 4.582003 18 C 3.484177 5.237950 4.582077 2.859992 3.966109 19 O 4.416908 6.283745 5.461835 3.107114 4.433601 20 O 3.573474 5.278001 4.433529 5.560657 5.461709 21 O 3.501554 5.569157 4.594834 4.085352 4.594790 22 H 2.185260 4.896384 2.929327 2.533103 1.807454 23 H 1.120676 4.230988 1.807454 4.186201 2.929312 11 12 13 14 15 11 H 0.000000 12 H 4.336898 0.000000 13 C 2.191945 3.847403 0.000000 14 H 2.506288 4.133690 1.120938 0.000000 15 C 3.501910 3.274784 1.549292 2.217627 0.000000 16 H 4.202236 3.296395 2.217628 2.363252 1.120938 17 C 2.860008 5.237945 1.510967 2.153510 2.413438 18 C 4.380090 4.628026 2.413439 3.168577 1.510966 19 O 5.560714 5.277988 3.624877 4.333520 2.509132 20 O 3.107112 6.283735 2.509134 2.887907 3.624876 21 O 4.085394 5.569144 2.399510 3.127116 2.399508 22 H 4.186178 4.230997 3.329253 4.421919 2.740356 23 H 2.533095 4.896384 2.740365 3.755136 3.329312 16 17 18 19 20 16 H 0.000000 17 C 3.168606 0.000000 18 C 2.153510 2.285988 0.000000 19 O 2.887886 3.403886 1.219884 0.000000 20 O 4.333563 1.219884 3.403885 4.417487 0.000000 21 O 3.127139 1.398462 1.398461 2.218934 2.218934 22 H 3.755141 3.441886 2.563751 2.934575 4.336205 23 H 4.421969 2.563732 3.442016 4.336391 2.934463 21 22 23 21 O 0.000000 22 H 3.063341 0.000000 23 H 3.063423 2.307212 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): 1.2962312 0.9036022 0.6746118 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 475.4043681707 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= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.159909127975 A.U. after 4 cycles NFock= 3 Conv=0.24D-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 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.59347 -1.48287 -1.45387 -1.37370 -1.21542 Alpha occ. eigenvalues -- -1.21099 -1.17971 -0.97499 -0.90157 -0.87237 Alpha occ. eigenvalues -- -0.84119 -0.79485 -0.69156 -0.68121 -0.66653 Alpha occ. eigenvalues -- -0.66012 -0.63042 -0.59973 -0.58573 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48905 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38787 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08989 0.09105 0.10258 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15744 0.16065 Alpha virt. eigenvalues -- 0.16074 0.16578 0.16663 0.17934 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067019 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163522 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067020 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164540 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 0.854444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.901343 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 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 4.136874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857612 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857612 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.694790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.694790 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 6.254972 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254972 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249334 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.902739 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902738 Mulliken charges: 1 1 C -0.067019 2 C -0.163522 3 C -0.163522 4 C -0.067020 5 C -0.164540 6 C -0.164540 7 H 0.145556 8 H 0.098657 9 H 0.122522 10 H 0.098657 11 H 0.122522 12 H 0.145556 13 C -0.136874 14 H 0.142388 15 C -0.136875 16 H 0.142388 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 22 H 0.097261 23 H 0.097262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055503 2 C -0.017966 3 C -0.017966 4 C 0.055503 5 C 0.031378 6 C 0.031379 13 C 0.005514 15 C 0.005513 17 C 0.305210 18 C 0.305210 19 O -0.254972 20 O -0.254972 21 O -0.249334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9704 Y= -0.0008 Z= -1.7082 Tot= 5.2557 N-N= 4.754043681707D+02 E-N=-8.524186421125D+02 KE=-4.740307230948D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.093 -0.023 94.383 9.080 0.046 39.526 Calling FoFJK, ICntrl= 2127 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 -0.000006617 -0.000000062 0.000009954 2 6 0.000002499 -0.000000083 -0.000010107 3 6 0.000002510 -0.000000021 -0.000010241 4 6 -0.000006666 0.000000094 0.000009734 5 6 -0.000031830 0.000000052 0.000010515 6 6 -0.000031716 0.000000222 0.000010635 7 1 0.000000826 -0.000000025 -0.000001997 8 1 -0.000003538 0.000000013 -0.000000396 9 1 -0.000000558 0.000000009 0.000000839 10 1 -0.000003559 0.000000009 -0.000000419 11 1 -0.000000551 -0.000000007 0.000000875 12 1 0.000000801 0.000000031 -0.000002032 13 6 -0.000000740 -0.000000182 0.000020143 14 1 -0.000000311 0.000000303 0.000001485 15 6 -0.000000712 0.000000104 0.000020112 16 1 -0.000000294 -0.000000314 0.000001480 17 6 0.000008207 -0.000000389 0.000000477 18 6 0.000008162 0.000000318 0.000000619 19 8 0.000023374 -0.000000955 -0.000018943 20 8 0.000023567 0.000000875 -0.000019486 21 8 0.000023845 -0.000000033 -0.000027605 22 1 -0.000003359 0.000000004 0.000002176 23 1 -0.000003340 0.000000035 0.000002183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031830 RMS 0.000010027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000832983 Magnitude of analytic gradient = 0.0000832884 Magnitude of difference = 0.0000000291 Angle between gradients (degrees)= 0.0188 Pt 73 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 46 Maximum DWI gradient std dev = 0.172200267 at pt 278 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in /Applications/gaussian09/g09/l123.exe at Wed Dec 2 10:55:20 2015. Job cpu time: 0 days 0 hours 1 minutes 23.4 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 5 Scr= 1