Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1388. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_ful l_molecule_IRC_attempt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.0237 -0.7022 -0.703 C -1.09488 -1.35481 0.10025 C -1.09339 1.35483 0.10184 C -2.02306 0.70412 -0.70212 H -2.61857 -1.24656 -1.42949 H -2.61749 1.24997 -1.42783 C 0.62812 -0.69969 -0.99688 H 0.36755 -1.41533 -1.75329 H -0.93377 2.42874 0.00983 H -0.93581 -2.42863 0.00657 C -0.70282 0.76946 1.43497 H 0.28866 1.15876 1.7422 H -1.4215 1.14101 2.19513 C -0.7034 -0.7715 1.43396 H 0.28792 -1.16193 1.7403 H -1.42204 -1.14351 2.19392 C 0.62832 0.70118 -0.99572 H 0.36853 1.41781 -1.75154 C 2.36126 -0.00071 0.35912 H 2.21827 -0.00148 1.44734 H 3.40322 -0.00078 0.01222 O 1.69692 -1.16516 -0.19959 O 1.69763 1.1649 -0.1979 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 = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 -2.023697 -0.702201 -0.702998 2 6 0 -1.094876 -1.354814 0.100251 3 6 0 -1.093390 1.354829 0.101838 4 6 0 -2.023062 0.704116 -0.702117 5 1 0 -2.618569 -1.246564 -1.429491 6 1 0 -2.617487 1.249970 -1.427834 7 6 0 0.628115 -0.699692 -0.996882 8 1 0 0.367547 -1.415329 -1.753294 9 1 0 -0.933772 2.428737 0.009829 10 1 0 -0.935813 -2.428626 0.006572 11 6 0 -0.702824 0.769461 1.434969 12 1 0 0.288656 1.158756 1.742201 13 1 0 -1.421497 1.141006 2.195129 14 6 0 -0.703395 -0.771504 1.433961 15 1 0 0.287923 -1.161930 1.740301 16 1 0 -1.422042 -1.143513 2.193923 17 6 0 0.628323 0.701179 -0.995716 18 1 0 0.368528 1.417808 -1.751536 19 6 0 2.361257 -0.000711 0.359122 20 1 0 2.218271 -0.001482 1.447335 21 1 0 3.403218 -0.000782 0.012222 22 8 0 1.696917 -1.165156 -0.199594 23 8 0 1.697625 1.164902 -0.197896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390619 0.000000 3 C 2.396790 2.709644 0.000000 4 C 1.406317 2.396772 1.390705 0.000000 5 H 1.085355 2.161821 3.382068 2.165376 0.000000 6 H 2.165397 3.382054 2.161889 1.085340 2.496535 7 C 2.668048 2.145130 2.896864 3.014349 3.320719 8 H 2.707346 2.361773 3.640004 3.363336 3.008358 9 H 3.390993 3.788059 1.089597 2.160495 4.291622 10 H 2.160445 1.089564 3.787933 3.390932 2.508230 11 C 2.912284 2.539236 1.507460 2.512854 3.992439 12 H 3.845665 3.305782 2.153900 3.394912 4.929214 13 H 3.487004 3.274800 2.129611 2.991118 4.502371 14 C 2.512886 1.507412 2.539279 2.912354 3.477489 15 H 3.394797 2.153857 3.305550 3.845541 4.301446 16 H 2.991471 2.129589 3.275140 3.487407 3.817254 17 C 3.014692 2.897873 2.143870 2.667593 3.811059 18 H 3.364017 3.641167 2.361391 2.707460 4.015637 19 C 4.565962 3.720949 3.719982 4.565661 5.435987 20 H 4.807206 3.824014 3.823224 4.806966 5.763799 21 H 5.518599 4.698298 4.697361 5.518304 6.316045 22 O 3.782950 2.814247 3.771869 4.193441 4.488061 23 O 4.193977 3.773052 2.813481 3.782866 5.095245 6 7 8 9 10 6 H 0.000000 7 C 3.810621 0.000000 8 H 4.014993 1.073402 0.000000 9 H 2.508239 3.638685 4.424803 0.000000 10 H 4.291575 2.538110 2.413016 4.857365 0.000000 11 C 3.477422 3.137468 4.010489 2.199445 3.510322 12 H 4.301524 3.327407 4.341730 2.471496 4.169058 13 H 3.816821 4.216398 5.032452 2.582956 4.215204 14 C 3.992490 2.772557 3.423452 3.510380 2.199434 15 H 4.929072 2.796706 3.503678 4.168928 2.471409 16 H 4.502774 3.818554 4.342469 4.215406 2.583106 17 C 3.320117 1.400872 2.263081 2.536872 3.639613 18 H 3.008195 2.262895 2.833138 2.412544 4.425755 19 C 5.435559 2.308918 3.230840 4.108703 4.109712 20 H 5.763444 2.998381 3.958304 4.231756 4.232620 21 H 6.315618 3.034463 3.785933 4.971122 4.972087 22 O 5.094653 1.412325 2.060047 4.458750 2.927478 23 O 4.487781 2.293238 3.293321 2.926547 4.459848 11 12 13 14 15 11 C 0.000000 12 H 1.108591 0.000000 13 H 1.110126 1.769204 0.000000 14 C 1.540965 2.192049 2.180078 0.000000 15 H 2.192049 2.320687 2.903877 1.108597 0.000000 16 H 2.180081 2.903615 2.284519 1.110129 1.769207 17 C 2.772155 2.796594 3.817945 3.137770 3.327587 18 H 3.423735 3.504238 4.342462 4.011172 4.342174 19 C 3.337545 2.748262 4.357025 3.337887 2.748599 20 H 3.021143 2.270796 3.887465 3.021464 2.271280 21 H 4.413283 3.746712 5.417254 4.413573 3.746943 22 O 3.489025 3.339810 4.558244 2.930011 2.397596 23 O 2.929979 2.397751 3.931420 3.489631 3.340361 16 17 18 19 20 16 H 0.000000 17 C 4.216715 0.000000 18 H 5.033205 1.073459 0.000000 19 C 4.357275 2.308960 3.230796 0.000000 20 H 3.887609 2.998360 3.958372 1.097567 0.000000 21 H 5.417452 3.034589 3.785840 1.098190 1.861088 22 O 3.931577 2.293231 3.293151 1.452392 2.082864 23 O 4.558717 1.412431 2.060160 1.452353 2.082861 21 22 23 21 H 0.000000 22 O 2.076559 0.000000 23 O 2.076539 2.330059 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8999772 1.0978453 1.0232327 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.824233105942 -1.326967580238 -1.328473691966 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.069015789469 -2.560227420999 0.189446934548 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.066207656436 2.560255766891 0.192445929921 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -3.823033129848 1.330586405783 -1.326808843243 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.948378270064 -2.355664567114 -2.701346499425 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -4.946333586388 2.362100974323 -2.698215223223 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 1.186965329957 -1.322226257371 -1.883833966803 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 0.694563170964 -2.674584197931 -3.313245490432 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -1.764573350557 4.589647778806 0.018574118160 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -1.768430281594 -4.589438019206 0.012419280145 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 26 - 29 -1.328144879619 1.454070559936 2.711698419181 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 30 - 30 0.545480786614 2.189731494838 3.292282758440 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.686240028719 2.156188855979 4.148192636355 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 32 - 35 -1.329223913241 -1.457931270426 2.709793575239 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 36 - 36 0.544095617359 -2.195729485584 3.288692278787 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 37 - 37 -2.687269929461 -2.160926399394 4.145913626639 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 1.187358392993 1.325036280131 -1.881630546132 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 0.696416992300 2.679268829014 -3.309923351890 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 4.462129059359 -0.001343595280 0.678642228294 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 47 - 47 4.191924678522 -0.002800574129 2.735066772540 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 6.431149990507 -0.001477765836 0.023096232796 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 3.206708400238 -2.201825742089 -0.377177997767 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 3.208046326340 2.201345751651 -0.373969242794 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3663801194 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543299283760E-02 A.U. after 18 cycles NFock= 17 Conv=0.86D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.25D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-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 -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50338 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20875 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16989 -1.08389 -1.06195 -0.97186 -0.94749 1 1 C 1S 0.05037 0.35477 -0.01513 0.14084 0.38564 2 1PX 0.02395 0.08929 -0.00893 0.01435 -0.01135 3 1PY 0.00884 0.06362 0.01131 0.03210 0.09431 4 1PZ 0.01354 0.07426 -0.00402 -0.03796 -0.02272 5 2 C 1S 0.07566 0.34941 -0.04565 -0.01444 0.04571 6 1PX 0.01825 -0.03881 -0.01514 -0.02029 -0.12751 7 1PY 0.02592 0.10884 0.00246 -0.00156 0.03220 8 1PZ 0.00113 0.00655 0.00276 -0.13298 -0.13712 9 3 C 1S 0.07572 0.34947 0.04550 -0.01382 0.04176 10 1PX 0.01826 -0.03892 0.01520 -0.02024 -0.12726 11 1PY -0.02594 -0.10880 0.00253 0.00177 -0.03206 12 1PZ 0.00109 0.00643 -0.00276 -0.13302 -0.13709 13 4 C 1S 0.05038 0.35477 0.01491 0.14112 0.38354 14 1PX 0.02396 0.08926 0.00890 0.01444 -0.01212 15 1PY -0.00887 -0.06379 0.01134 -0.03186 -0.09576 16 1PZ 0.01353 0.07418 0.00399 -0.03793 -0.02339 17 5 H 1S 0.01265 0.10627 -0.00637 0.06571 0.16499 18 6 H 1S 0.01265 0.10627 0.00630 0.06583 0.16402 19 7 C 1S 0.29183 0.07898 -0.15745 0.36386 -0.22033 20 1PX 0.13051 -0.09779 -0.11549 -0.00268 -0.01730 21 1PY 0.06993 0.01771 0.11116 0.07834 -0.04197 22 1PZ 0.10488 -0.00694 -0.08460 -0.04903 0.00416 23 8 H 1S 0.07242 0.05045 -0.06545 0.16173 -0.08314 24 9 H 1S 0.02720 0.11188 0.02569 0.00024 -0.00151 25 10 H 1S 0.02718 0.11185 -0.02572 -0.00005 0.00038 26 11 C 1S 0.08110 0.32369 0.02493 -0.30781 -0.28461 27 1PX 0.01142 -0.03524 0.00484 -0.00652 -0.03078 28 1PY -0.01306 -0.04990 0.01504 0.05637 0.04957 29 1PZ -0.02368 -0.07936 -0.01045 -0.03815 -0.04025 30 12 H 1S 0.04720 0.11257 0.02049 -0.14375 -0.13470 31 13 H 1S 0.02516 0.12583 0.00894 -0.14065 -0.12455 32 14 C 1S 0.08108 0.32367 -0.02509 -0.30809 -0.28265 33 1PX 0.01142 -0.03521 -0.00480 -0.00653 -0.03106 34 1PY 0.01310 0.05005 0.01500 -0.05615 -0.05066 35 1PZ -0.02365 -0.07928 0.01050 -0.03811 -0.04100 36 15 H 1S 0.04719 0.11256 -0.02053 -0.14386 -0.13382 37 16 H 1S 0.02515 0.12580 -0.00900 -0.14077 -0.12364 38 17 C 1S 0.29177 0.07915 0.15748 0.36396 -0.22102 39 1PX 0.13043 -0.09776 0.11561 -0.00274 -0.01689 40 1PY -0.07018 -0.01756 0.11091 -0.07819 0.04148 41 1PZ 0.10470 -0.00689 0.08475 -0.04918 0.00422 42 18 H 1S 0.07241 0.05050 0.06543 0.16183 -0.08375 43 19 C 1S 0.33187 -0.11907 0.00016 -0.34954 0.29628 44 1PX -0.15155 0.02325 0.00003 -0.02436 0.03454 45 1PY 0.00010 0.00002 0.25060 0.00002 0.00026 46 1PZ -0.11792 0.04122 0.00015 -0.04429 0.00187 47 20 H 1S 0.10830 -0.02762 0.00006 -0.18247 0.12007 48 21 H 1S 0.10120 -0.04737 0.00006 -0.15739 0.14584 49 22 O 1S 0.47141 -0.14708 -0.62415 -0.04703 0.05164 50 1PX -0.05737 -0.03527 0.05467 -0.16511 0.14852 51 1PY 0.21085 -0.05207 -0.08855 -0.04760 0.05354 52 1PZ -0.03208 -0.00508 0.03461 -0.15670 0.10291 53 23 O 1S 0.47120 -0.14673 0.62434 -0.04705 0.05238 54 1PX -0.05746 -0.03529 -0.05467 -0.16513 0.14894 55 1PY -0.21074 0.05205 -0.08861 0.04795 -0.05396 56 1PZ -0.03233 -0.00504 -0.03467 -0.15663 0.10302 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S -0.23619 -0.07759 0.00990 -0.29729 -0.19343 2 1PX -0.07872 0.02542 0.00864 -0.01655 0.17499 3 1PY 0.16990 -0.01743 -0.00551 0.19933 -0.22363 4 1PZ -0.06390 -0.01097 -0.02744 0.01133 0.15028 5 2 C 1S -0.45376 -0.02345 -0.05776 -0.06526 0.36558 6 1PX 0.03328 0.04069 0.02477 0.17614 0.02624 7 1PY 0.01894 0.00077 -0.00304 -0.00882 -0.13715 8 1PZ -0.00254 -0.01766 -0.11102 0.23802 -0.01599 9 3 C 1S 0.45413 -0.02367 0.05732 0.06500 0.36565 10 1PX -0.03434 0.04076 -0.02491 -0.17618 0.02618 11 1PY 0.01873 -0.00084 -0.00338 -0.00848 0.13714 12 1PZ 0.00156 -0.01776 0.11109 -0.23799 -0.01584 13 4 C 1S 0.23923 -0.07769 -0.00969 0.29752 -0.19326 14 1PX 0.07877 0.02542 -0.00879 0.01662 0.17520 15 1PY 0.16898 0.01734 -0.00579 0.19911 0.22339 16 1PZ 0.06393 -0.01099 0.02733 -0.01121 0.15056 17 5 H 1S -0.10842 -0.03509 0.01387 -0.19236 -0.13860 18 6 H 1S 0.10973 -0.03514 -0.01376 0.19250 -0.13849 19 7 C 1S -0.08362 0.26145 0.33702 0.09360 -0.04175 20 1PX 0.05043 -0.11494 0.02715 0.02448 -0.06277 21 1PY 0.05880 0.21550 -0.22894 -0.06345 -0.08158 22 1PZ -0.00109 -0.11208 -0.03636 0.00887 0.03012 23 8 H 1S -0.07228 0.10568 0.25183 0.05408 0.01568 24 9 H 1S 0.21778 -0.00851 0.01263 0.01906 0.25249 25 10 H 1S -0.21778 -0.00837 -0.01297 -0.01925 0.25249 26 11 C 1S 0.23345 -0.02648 0.17110 -0.31596 -0.15480 27 1PX -0.02807 0.02643 -0.01185 -0.02760 -0.03883 28 1PY 0.13961 0.00024 0.09390 -0.17133 0.15164 29 1PZ -0.07896 -0.00222 0.00740 -0.03233 -0.19126 30 12 H 1S 0.10548 0.00696 0.09165 -0.19321 -0.08802 31 13 H 1S 0.11053 -0.02202 0.10090 -0.17606 -0.10278 32 14 C 1S -0.23557 -0.02626 -0.17091 0.31605 -0.15473 33 1PX 0.02796 0.02640 0.01194 0.02748 -0.03895 34 1PY 0.13910 -0.00039 0.09408 -0.17130 -0.15140 35 1PZ 0.07884 -0.00225 -0.00710 0.03220 -0.19145 36 15 H 1S -0.10647 0.00705 -0.09155 0.19324 -0.08795 37 16 H 1S -0.11146 -0.02190 -0.10078 0.17613 -0.10277 38 17 C 1S 0.08139 0.26147 -0.33689 -0.09361 -0.04214 39 1PX -0.05073 -0.11501 -0.02729 -0.02455 -0.06289 40 1PY 0.05922 -0.21526 -0.22905 -0.06339 0.08128 41 1PZ 0.00129 -0.11243 0.03598 -0.00903 0.03032 42 18 H 1S 0.07139 0.10572 -0.25176 -0.05405 0.01536 43 19 C 1S 0.00159 0.43113 0.00006 0.00001 0.04224 44 1PX 0.00017 0.09796 0.00012 0.00005 0.02503 45 1PY -0.06684 -0.00015 0.27615 0.10152 0.00020 46 1PZ 0.00003 0.08085 0.00022 0.00005 0.01772 47 20 H 1S 0.00070 0.23108 0.00004 -0.00002 0.02118 48 21 H 1S 0.00078 0.23010 0.00004 0.00002 0.03096 49 22 O 1S 0.09109 -0.37407 -0.10987 -0.04679 0.03735 50 1PX 0.05588 0.09078 -0.28286 -0.11640 0.01497 51 1PY 0.02251 0.16759 -0.06224 -0.02353 -0.03611 52 1PZ 0.02458 0.07023 -0.24519 -0.06980 0.03411 53 23 O 1S -0.09080 -0.37418 0.10967 0.04686 0.03745 54 1PX -0.05434 0.09066 0.28282 0.11646 0.01542 55 1PY 0.02201 -0.16772 -0.06281 -0.02367 0.03595 56 1PZ -0.02337 0.06993 0.24503 0.06975 0.03457 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59962 -0.57201 1 1 C 1S 0.01430 0.02943 -0.03577 0.23071 -0.01940 2 1PX -0.06886 -0.07038 0.19180 -0.12900 0.05214 3 1PY -0.06250 -0.03253 0.19544 -0.13109 -0.06939 4 1PZ -0.11718 -0.16561 0.15884 -0.10423 -0.04285 5 2 C 1S -0.02668 -0.01473 -0.05591 -0.22117 -0.00905 6 1PX 0.01829 0.11303 0.03108 -0.13847 -0.00544 7 1PY -0.12923 -0.12151 0.29064 0.17470 -0.02472 8 1PZ -0.03999 -0.06284 -0.01487 0.00390 -0.08070 9 3 C 1S -0.02667 -0.01459 -0.05574 0.22120 -0.00962 10 1PX 0.01844 0.11328 0.03100 0.13858 -0.00532 11 1PY 0.12936 0.12154 -0.29049 0.17464 0.02438 12 1PZ -0.03982 -0.06269 -0.01529 -0.00366 -0.08094 13 4 C 1S 0.01421 0.02929 -0.03598 -0.23072 -0.01919 14 1PX -0.06881 -0.07030 0.19172 0.12882 0.05213 15 1PY 0.06266 0.03272 -0.19594 -0.13128 0.06947 16 1PZ -0.11709 -0.16551 0.15863 0.10402 -0.04309 17 5 H 1S 0.10093 0.11990 -0.21934 0.25451 0.01365 18 6 H 1S 0.10086 0.11975 -0.21953 -0.25446 0.01397 19 7 C 1S 0.07134 0.01611 0.04088 -0.03968 0.02114 20 1PX -0.05321 -0.09266 -0.14233 0.10805 -0.25410 21 1PY -0.25452 -0.06649 -0.09473 0.02858 0.18099 22 1PZ -0.25158 0.13357 -0.03170 0.05800 -0.20214 23 8 H 1S 0.26670 0.00226 0.09425 -0.08640 0.07132 24 9 H 1S 0.07865 0.08654 -0.20876 0.24498 0.01405 25 10 H 1S 0.07858 0.08646 -0.20896 -0.24496 0.01462 26 11 C 1S 0.03707 -0.02643 -0.01681 -0.16836 0.00876 27 1PX 0.01444 0.23290 0.02046 -0.00305 0.01564 28 1PY 0.03126 0.06305 -0.14505 -0.06467 -0.02052 29 1PZ 0.12964 0.02848 -0.14823 -0.17462 0.08636 30 12 H 1S 0.05290 0.16716 -0.04689 -0.12671 0.02230 31 13 H 1S 0.07539 -0.08134 -0.11868 -0.17284 0.03375 32 14 C 1S 0.03705 -0.02627 -0.01668 0.16840 0.00835 33 1PX 0.01443 0.23282 0.02056 0.00300 0.01549 34 1PY -0.03142 -0.06334 0.14518 -0.06486 0.02054 35 1PZ 0.12957 0.02848 -0.14793 0.17462 0.08587 36 15 H 1S 0.05287 0.16724 -0.04677 0.12667 0.02186 37 16 H 1S 0.07538 -0.08116 -0.11857 0.17292 0.03337 38 17 C 1S 0.07136 0.01612 0.04091 0.03960 0.02218 39 1PX -0.05306 -0.09266 -0.14219 -0.10800 -0.25517 40 1PY 0.25493 0.06630 0.09481 0.02873 -0.17994 41 1PZ -0.25121 0.13372 -0.03148 -0.05775 -0.20384 42 18 H 1S 0.26672 0.00216 0.09415 0.08622 0.07306 43 19 C 1S 0.09886 0.01921 0.03062 0.00001 -0.14285 44 1PX 0.32121 -0.22120 0.05174 0.00017 -0.31592 45 1PY -0.00015 -0.00018 -0.00023 0.15651 0.00119 46 1PZ 0.05331 0.41436 0.23574 -0.00016 -0.15183 47 20 H 1S 0.07024 0.30832 0.16744 -0.00020 -0.15711 48 21 H 1S 0.23987 -0.20489 0.00459 0.00014 -0.25920 49 22 O 1S 0.14364 -0.00054 0.12565 0.02627 0.15347 50 1PX 0.11166 -0.23605 -0.02284 -0.12719 0.31688 51 1PY -0.27356 -0.06639 -0.21358 -0.04240 -0.00475 52 1PZ -0.09839 0.21820 0.10813 -0.11804 0.29374 53 23 O 1S 0.14363 -0.00056 0.12565 -0.02642 0.15294 54 1PX 0.11174 -0.23592 -0.02280 0.12727 0.31859 55 1PY 0.27360 0.06615 0.21340 -0.04286 0.00337 56 1PZ -0.09801 0.21839 0.10832 0.11775 0.29456 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50338 -0.50086 1 1 C 1S -0.05161 0.00174 -0.00943 0.01738 0.01879 2 1PX 0.03357 0.00225 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0.00028 0.61689 -0.00831 49 22 O 1S -0.03143 -0.00021 -0.00371 -0.00744 0.00262 50 1PX 0.04987 0.00669 0.01450 0.06626 0.00179 51 1PY -0.00670 -0.00505 0.00132 -0.00129 0.00426 52 1PZ 0.05714 -0.00279 0.00992 -0.04643 -0.00235 53 23 O 1S -0.03143 0.00025 0.00371 -0.00745 0.00261 54 1PX 0.04986 -0.00677 -0.01445 0.06633 0.00180 55 1PY 0.00658 -0.00506 0.00134 0.00130 -0.00426 56 1PZ 0.05715 0.00271 -0.00997 -0.04640 -0.00231 46 47 48 49 50 V V V V V Eigenvalues -- 0.20262 0.20760 0.20875 0.21392 0.21796 1 1 C 1S -0.04249 -0.04770 0.05139 0.41162 -0.17346 2 1PX -0.12524 -0.01539 0.02685 0.12990 0.04929 3 1PY 0.03225 0.02185 -0.00555 0.04682 0.09459 4 1PZ -0.14400 0.00533 0.02694 0.08514 0.05079 5 2 C 1S 0.17499 -0.02263 -0.06713 -0.33510 -0.16781 6 1PX -0.11653 -0.00422 0.02388 0.12716 -0.11182 7 1PY 0.05914 0.10393 0.02250 0.00501 0.31622 8 1PZ -0.00175 -0.01725 0.02739 0.12886 -0.00075 9 3 C 1S 0.17499 -0.02343 0.06686 0.33513 -0.16727 10 1PX -0.11659 -0.00399 -0.02395 -0.12691 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0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.00714 47 20 H 1S 0.00000 0.87622 48 21 H 1S 0.00000 0.00000 0.87185 49 22 O 1S 0.00000 0.00000 0.00000 1.85706 50 1PX 0.00000 0.00000 0.00000 0.00000 1.48813 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.39678 52 1PZ 0.00000 1.68383 53 23 O 1S 0.00000 0.00000 1.85707 54 1PX 0.00000 0.00000 0.00000 1.48810 55 1PY 0.00000 0.00000 0.00000 0.00000 1.39658 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.68414 Gross orbital populations: 1 1 1 C 1S 1.10312 2 1PX 1.02336 3 1PY 1.00405 4 1PZ 1.07071 5 2 C 1S 1.12205 6 1PX 0.94925 7 1PY 1.04517 8 1PZ 0.96444 9 3 C 1S 1.12205 10 1PX 0.94911 11 1PY 1.04516 12 1PZ 0.96432 13 4 C 1S 1.10313 14 1PX 1.02341 15 1PY 1.00417 16 1PZ 1.07082 17 5 H 1S 0.85787 18 6 H 1S 0.85786 19 7 C 1S 1.13192 20 1PX 0.90482 21 1PY 0.97684 22 1PZ 0.97954 23 8 H 1S 0.82324 24 9 H 1S 0.87019 25 10 H 1S 0.87017 26 11 C 1S 1.08578 27 1PX 1.14048 28 1PY 0.99969 29 1PZ 1.03233 30 12 H 1S 0.85746 31 13 H 1S 0.86220 32 14 C 1S 1.08577 33 1PX 1.14043 34 1PY 0.99976 35 1PZ 1.03227 36 15 H 1S 0.85745 37 16 H 1S 0.86221 38 17 C 1S 1.13193 39 1PX 0.90471 40 1PY 0.97704 41 1PZ 0.97940 42 18 H 1S 0.82327 43 19 C 1S 1.12623 44 1PX 0.96801 45 1PY 0.68993 46 1PZ 1.00714 47 20 H 1S 0.87622 48 21 H 1S 0.87185 49 22 O 1S 1.85706 50 1PX 1.48813 51 1PY 1.39678 52 1PZ 1.68383 53 23 O 1S 1.85707 54 1PX 1.48810 55 1PY 1.39658 56 1PZ 1.68414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201238 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080905 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080647 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201519 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857875 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857856 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993123 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823240 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870185 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870175 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.258285 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857455 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862202 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.258230 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857450 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862206 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993076 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823272 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.791313 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.876216 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871851 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425790 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425891 Mulliken charges: 1 1 C -0.201238 2 C -0.080905 3 C -0.080647 4 C -0.201519 5 H 0.142125 6 H 0.142144 7 C 0.006877 8 H 0.176760 9 H 0.129815 10 H 0.129825 11 C -0.258285 12 H 0.142545 13 H 0.137798 14 C -0.258230 15 H 0.142550 16 H 0.137794 17 C 0.006924 18 H 0.176728 19 C 0.208687 20 H 0.123784 21 H 0.128149 22 O -0.425790 23 O -0.425891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059113 2 C 0.048920 3 C 0.049168 4 C -0.059375 7 C 0.183637 11 C 0.022058 14 C 0.022114 17 C 0.183652 19 C 0.460620 22 O -0.425790 23 O -0.425891 APT charges: 1 1 C -0.201238 2 C -0.080905 3 C -0.080647 4 C -0.201519 5 H 0.142125 6 H 0.142144 7 C 0.006877 8 H 0.176760 9 H 0.129815 10 H 0.129825 11 C -0.258285 12 H 0.142545 13 H 0.137798 14 C -0.258230 15 H 0.142550 16 H 0.137794 17 C 0.006924 18 H 0.176728 19 C 0.208687 20 H 0.123784 21 H 0.128149 22 O -0.425790 23 O -0.425891 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059113 2 C 0.048920 3 C 0.049168 4 C -0.059375 7 C 0.183637 11 C 0.022058 14 C 0.022114 17 C 0.183652 19 C 0.460620 22 O -0.425790 23 O -0.425891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0679 Y= -0.0008 Z= 0.2348 Tot= 0.2444 N-N= 3.833663801194D+02 E-N=-6.904666529924D+02 KE=-3.754909317020D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169895 -1.024694 2 O -1.083888 -1.115491 3 O -1.061951 -0.869016 4 O -0.971862 -0.974451 5 O -0.947493 -0.964088 6 O -0.943816 -0.982710 7 O -0.870940 -0.804203 8 O -0.805741 -0.745596 9 O -0.783583 -0.807145 10 O -0.764681 -0.793703 11 O -0.657740 -0.622429 12 O -0.646372 -0.619387 13 O -0.624523 -0.617285 14 O -0.599620 -0.643708 15 O -0.572006 -0.472070 16 O -0.570927 -0.540375 17 O -0.557997 -0.580332 18 O -0.524324 -0.499593 19 O -0.503385 -0.527377 20 O -0.500860 -0.465162 21 O -0.492316 -0.516475 22 O -0.489802 -0.350457 23 O -0.474264 -0.404823 24 O -0.463245 -0.468009 25 O -0.433056 -0.424587 26 O -0.424103 -0.433294 27 O -0.422742 -0.444428 28 O -0.392719 -0.386255 29 O -0.308197 -0.376303 30 O -0.301893 -0.301100 31 V 0.011604 -0.282781 32 V 0.014580 -0.299748 33 V 0.058982 -0.187661 34 V 0.079004 -0.152303 35 V 0.086245 -0.259066 36 V 0.109597 -0.133741 37 V 0.150528 -0.219136 38 V 0.153200 -0.229133 39 V 0.158997 -0.146501 40 V 0.166130 -0.166916 41 V 0.177834 -0.273433 42 V 0.179295 -0.222142 43 V 0.184522 -0.186227 44 V 0.185229 -0.246043 45 V 0.194131 -0.229542 46 V 0.202624 -0.265680 47 V 0.207602 -0.260454 48 V 0.208746 -0.242835 49 V 0.213924 -0.269470 50 V 0.217959 -0.266529 51 V 0.223406 -0.252214 52 V 0.230723 -0.264174 53 V 0.234485 -0.249923 54 V 0.237109 -0.260408 55 V 0.239252 -0.215184 56 V 0.239903 -0.249478 Total kinetic energy from orbitals=-3.754909317020D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.511 -0.017 83.842 10.165 0.015 46.271 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 -0.000012229 -0.000002488 -0.000003000 2 6 0.000012866 0.000001564 -0.000002408 3 6 -0.000011145 0.000001241 -0.000002035 4 6 0.000001416 0.000014575 0.000008074 5 1 0.000000333 -0.000000325 -0.000001281 6 1 0.000000001 0.000000243 -0.000000568 7 6 0.000007914 0.000001242 0.000013141 8 1 -0.000008736 0.000004022 -0.000001326 9 1 0.000002319 -0.000003632 -0.000000992 10 1 0.000001512 -0.000001463 -0.000000340 11 6 0.000001035 0.000001072 -0.000004352 12 1 -0.000000839 0.000000169 0.000001260 13 1 -0.000001001 -0.000000330 -0.000001103 14 6 -0.000000580 0.000001602 -0.000003427 15 1 0.000000639 -0.000000319 -0.000000045 16 1 -0.000000214 0.000000380 -0.000000526 17 6 -0.000008000 -0.000013715 -0.000006217 18 1 0.000006154 0.000000229 0.000008873 19 6 0.000000892 -0.000002726 -0.000001677 20 1 0.000000013 -0.000000650 -0.000000178 21 1 -0.000000080 0.000000290 -0.000000039 22 8 0.000015260 0.000000864 0.000003315 23 8 -0.000007529 -0.000001846 -0.000005147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015260 RMS 0.000005243 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 0.2578 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 -2.041110 -0.707910 -0.680889 2 6 0 -1.131071 -1.358573 0.126196 3 6 0 -1.129606 1.358567 0.127800 4 6 0 -2.040470 0.709794 -0.679999 5 1 0 -2.630256 -1.243916 -1.418329 6 1 0 -2.629177 1.247298 -1.416680 7 6 0 0.622232 -0.692516 -0.987384 8 1 0 0.332012 -1.422097 -1.719175 9 1 0 -0.953753 2.429604 0.030538 10 1 0 -0.955822 -2.429529 0.027297 11 6 0 -0.721911 0.769328 1.453596 12 1 0 0.269790 1.159250 1.757922 13 1 0 -1.438830 1.140172 2.216777 14 6 0 -0.722482 -0.771397 1.452587 15 1 0 0.269054 -1.162445 1.756025 16 1 0 -1.439378 -1.142711 2.215563 17 6 0 0.622459 0.693984 -0.986241 18 1 0 0.332993 1.424554 -1.717417 19 6 0 2.342704 -0.000726 0.379184 20 1 0 2.199041 -0.001493 1.467234 21 1 0 3.384628 -0.000796 0.032336 22 8 0 1.677563 -1.165516 -0.179517 23 8 0 1.678270 1.165236 -0.177820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379464 0.000000 3 C 2.398989 2.717142 0.000000 4 C 1.417704 2.398979 1.379536 0.000000 5 H 1.085455 2.155518 3.378667 2.170245 0.000000 6 H 2.170265 3.378661 2.155577 1.085442 2.491215 7 C 2.680964 2.181230 2.918821 3.025053 3.326926 8 H 2.686970 2.355853 3.644138 3.354626 2.982832 9 H 3.395949 3.793532 1.089727 2.154893 4.290062 10 H 2.154843 1.089697 3.793412 3.395892 2.509829 11 C 2.911794 2.541135 1.507034 2.508858 3.992854 12 H 3.843741 3.311250 2.157622 3.388624 4.926870 13 H 3.489214 3.272457 2.123002 2.989734 4.507479 14 C 2.508890 1.506995 2.541172 2.911862 3.479229 15 H 3.388511 2.157582 3.311022 3.843617 4.299902 16 H 2.990079 2.122994 3.272782 3.489609 3.825390 17 C 3.025416 2.919824 2.180021 2.680527 3.810815 18 H 3.355318 3.645298 2.355499 2.687088 3.998879 19 C 4.565269 3.738297 3.737353 4.564967 5.432026 20 H 4.805449 3.837929 3.837153 4.805205 5.761267 21 H 5.517910 4.716345 4.715431 5.517612 6.310991 22 O 3.780120 2.831812 3.787564 4.194168 4.483092 23 O 4.194704 3.788725 2.831069 3.780032 5.089821 6 7 8 9 10 6 H 0.000000 7 C 3.810359 0.000000 8 H 3.998226 1.073329 0.000000 9 H 2.509847 3.642462 4.421571 0.000000 10 H 4.290017 2.556764 2.392405 4.859135 0.000000 11 C 3.479166 3.146759 3.997446 2.198945 3.510232 12 H 4.299984 3.330159 4.330985 2.468748 4.168516 13 H 3.824972 4.227691 5.019245 2.584101 4.215435 14 C 3.992907 2.787101 3.405208 3.510288 2.198932 15 H 4.926729 2.805683 3.485456 4.168379 2.468668 16 H 4.507877 3.835594 4.324123 4.215638 2.584228 17 C 3.326345 1.386501 2.258174 2.555515 3.643427 18 H 2.982669 2.258007 2.846652 2.391900 4.422559 19 C 5.431601 2.303498 3.235164 4.110314 4.111348 20 H 5.760914 2.998164 3.956908 4.232546 4.233431 21 H 6.310565 3.024754 3.795570 4.972765 4.973759 22 O 5.089230 1.410710 2.060799 4.460139 2.928347 23 O 4.482813 2.285137 3.298860 2.927386 4.461261 11 12 13 14 15 11 C 0.000000 12 H 1.108208 0.000000 13 H 1.110830 1.769264 0.000000 14 C 1.540725 2.192084 2.179733 0.000000 15 H 2.192082 2.321696 2.903654 1.108214 0.000000 16 H 2.179736 2.903397 2.282884 1.110831 1.769266 17 C 2.786720 2.805580 3.835012 3.147076 3.330352 18 H 3.405505 3.486024 4.324131 3.998144 4.331449 19 C 3.337545 2.746532 4.356420 3.337888 2.746872 20 H 3.020979 2.270206 3.885785 3.021302 2.270696 21 H 4.413245 3.745073 5.416580 4.413535 3.745308 22 O 3.488289 3.337669 4.557448 2.929046 2.393790 23 O 2.929016 2.393941 3.930781 3.488895 3.338225 16 17 18 19 20 16 H 0.000000 17 C 4.228021 0.000000 18 H 5.020008 1.073379 0.000000 19 C 4.356669 2.303530 3.235135 0.000000 20 H 3.885932 2.998139 3.956987 1.097494 0.000000 21 H 5.416778 3.024863 3.795489 1.098139 1.861330 22 O 3.930935 2.285124 3.298708 1.453030 2.082949 23 O 4.557920 1.410801 2.060916 1.452994 2.082946 21 22 23 21 H 0.000000 22 O 2.077384 0.000000 23 O 2.077366 2.330753 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8962252 1.0946438 1.0205021 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2036399123 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.037070 -0.000024 0.036930 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.643725376170E-02 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=2.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=8.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=4.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=5.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.17D-08 Max=1.31D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.72D-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. 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 0.000556142 -0.002800147 0.001056715 2 6 -0.010224243 -0.003164544 0.005026900 3 6 -0.010262813 0.003169321 0.005039845 4 6 0.000572092 0.002810180 0.001072835 5 1 0.000440490 0.000171582 -0.000421382 6 1 0.000440084 -0.000171673 -0.000421183 7 6 0.009024512 0.002872546 -0.007062446 8 1 -0.000754806 -0.000106599 0.000965147 9 1 -0.000147823 0.000055059 0.000150643 10 1 -0.000150089 -0.000061070 0.000152115 11 6 0.000095989 -0.000040551 -0.000515806 12 1 0.000032536 0.000034136 -0.000281242 13 1 0.000171953 -0.000070481 0.000182388 14 6 0.000094422 0.000042983 -0.000515534 15 1 0.000033840 -0.000033976 -0.000282369 16 1 0.000172568 0.000070020 0.000182513 17 6 0.009023628 -0.002880799 -0.007095839 18 1 -0.000740515 0.000110860 0.000975656 19 6 0.000790231 -0.000004406 0.000481919 20 1 0.000029860 -0.000000559 0.000027694 21 1 0.000051057 0.000000243 0.000033373 22 8 0.000387497 -0.000287058 0.000629120 23 8 0.000363389 0.000284932 0.000618935 ------------------------------------------------------------------- Cartesian Forces: Max 0.010262813 RMS 0.002913590 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 = 0.000020130 at pt 18 Maximum DWI gradient std dev = 0.028893070 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 0.25765 # 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 -2.039988 -0.712534 -0.678966 2 6 0 -1.147424 -1.363243 0.133732 3 6 0 -1.146011 1.363251 0.135369 4 6 0 -2.039339 0.714426 -0.678062 5 1 0 -2.622813 -1.241340 -1.426524 6 1 0 -2.621737 1.244732 -1.424877 7 6 0 0.636449 -0.687245 -0.998212 8 1 0 0.317654 -1.427710 -1.705537 9 1 0 -0.957350 2.431596 0.033752 10 1 0 -0.959457 -2.431540 0.030530 11 6 0 -0.721860 0.769276 1.452920 12 1 0 0.270743 1.159682 1.752677 13 1 0 -1.435384 1.138899 2.220779 14 6 0 -0.722427 -0.771340 1.451908 15 1 0 0.270016 -1.162861 1.750769 16 1 0 -1.435921 -1.141454 2.219556 17 6 0 0.636689 0.688696 -0.997111 18 1 0 0.318755 1.430250 -1.703724 19 6 0 2.343957 -0.000728 0.379914 20 1 0 2.199670 -0.001498 1.467795 21 1 0 3.385792 -0.000786 0.032980 22 8 0 1.678165 -1.165894 -0.178761 23 8 0 1.678843 1.165602 -0.177070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371338 0.000000 3 C 2.402336 2.726494 0.000000 4 C 1.426961 2.402338 1.371379 0.000000 5 H 1.085433 2.150821 3.377033 2.173858 0.000000 6 H 2.173869 3.377039 2.150856 1.085424 2.486073 7 C 2.695529 2.218214 2.943926 3.037601 3.333656 8 H 2.669045 2.352343 3.649755 3.346621 2.959549 9 H 3.400827 3.800911 1.089624 2.150825 4.289130 10 H 2.150794 1.089607 3.800820 3.400788 2.511243 11 C 2.911728 2.543422 1.506204 2.505962 3.993419 12 H 3.841556 3.316222 2.159702 3.382783 4.923910 13 H 3.493118 3.270994 2.117311 2.991357 4.514239 14 C 2.506003 1.506175 2.543457 2.911792 3.481055 15 H 3.382680 2.159653 3.316005 3.841425 4.297652 16 H 2.991705 2.117330 3.271304 3.493508 3.835700 17 C 3.037970 2.944880 2.217106 2.695104 3.812321 18 H 3.347435 3.650962 2.352082 2.669269 3.983347 19 C 4.565837 3.755902 3.755013 4.565528 5.428733 20 H 4.805086 3.851897 3.851165 4.804836 5.759395 21 H 5.518382 4.734606 4.733742 5.518076 6.306542 22 O 3.778942 2.849659 3.804106 4.195801 4.478953 23 O 4.196308 3.805186 2.848944 3.778813 5.085150 6 7 8 9 10 6 H 0.000000 7 C 3.811870 0.000000 8 H 3.982554 1.072487 0.000000 9 H 2.511260 3.651344 4.420973 0.000000 10 H 4.289099 2.578332 2.377523 4.863138 0.000000 11 C 3.480992 3.158243 3.985371 2.198363 3.510679 12 H 4.297734 3.333507 4.319263 2.465903 4.168460 13 H 3.835289 4.241368 5.007653 2.585086 4.215654 14 C 3.993472 2.802981 3.388517 3.510720 2.198355 15 H 4.923766 2.813784 3.466766 4.168296 2.465841 16 H 4.514636 3.854226 4.308518 4.215858 2.585184 17 C 3.333092 1.375941 2.254511 2.577080 3.652342 18 H 2.959504 2.254431 2.857960 2.376965 4.422091 19 C 5.428311 2.299156 3.239026 4.115175 4.116244 20 H 5.759045 2.999183 3.955515 4.235941 4.236852 21 H 6.306114 3.015538 3.804212 4.977888 4.978932 22 O 5.084592 1.409176 2.061694 4.464643 2.933038 23 O 4.478646 2.279013 3.303682 2.932013 4.465776 11 12 13 14 15 11 C 0.000000 12 H 1.107940 0.000000 13 H 1.111462 1.769300 0.000000 14 C 1.540616 2.192189 2.179102 0.000000 15 H 2.192187 2.322543 2.902998 1.107948 0.000000 16 H 2.179106 2.902741 2.280354 1.111460 1.769306 17 C 2.802642 2.813730 3.853698 3.158575 3.333700 18 H 3.388830 3.467307 4.308551 3.986110 4.319736 19 C 3.338185 2.743947 4.355566 3.338521 2.744271 20 H 3.021530 2.269417 3.883440 3.021846 2.269890 21 H 4.413845 3.742669 5.415634 4.414133 3.742897 22 O 3.488177 3.334605 4.556759 2.928753 2.388719 23 O 2.928705 2.388871 3.930497 3.488755 3.335130 16 17 18 19 20 16 H 0.000000 17 C 4.241711 0.000000 18 H 5.008461 1.072514 0.000000 19 C 4.355803 2.299189 3.238934 0.000000 20 H 3.883576 2.999173 3.955537 1.097408 0.000000 21 H 5.415825 3.015632 3.804040 1.098082 1.861608 22 O 3.930656 2.279006 3.303554 1.453619 2.083010 23 O 4.557201 1.409252 2.061686 1.453594 2.083018 21 22 23 21 H 0.000000 22 O 2.078052 0.000000 23 O 2.078042 2.331496 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8910925 1.0907225 1.0171429 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9638058185 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000119 0.000001 0.000183 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.888189052887E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-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. 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 0.000607365 -0.003795852 0.001494744 2 6 -0.015951732 -0.005020023 0.008015458 3 6 -0.015980258 0.005029457 0.008042475 4 6 0.000607843 0.003795506 0.001500879 5 1 0.000636149 0.000238744 -0.000659166 6 1 0.000636164 -0.000238427 -0.000659985 7 6 0.014160093 0.004022669 -0.011214670 8 1 -0.001040612 -0.000272003 0.001237412 9 1 -0.000409547 0.000189418 0.000337534 10 1 -0.000411310 -0.000190308 0.000338175 11 6 -0.000125910 -0.000016270 -0.000601857 12 1 0.000076128 0.000038842 -0.000502184 13 1 0.000336620 -0.000126298 0.000385866 14 6 -0.000122450 0.000017826 -0.000605499 15 1 0.000076125 -0.000037846 -0.000501922 16 1 0.000336611 0.000125146 0.000384568 17 6 0.014183852 -0.004022753 -0.011240425 18 1 -0.001041520 0.000272219 0.001237595 19 6 0.001363259 -0.000002135 0.000798164 20 1 0.000061419 0.000000149 0.000048514 21 1 0.000100893 0.000000274 0.000057675 22 8 0.000956681 -0.000492980 0.001054093 23 8 0.000944136 0.000484645 0.001052557 ------------------------------------------------------------------- Cartesian Forces: Max 0.015980258 RMS 0.004546257 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 = 0.000016908 at pt 45 Maximum DWI gradient std dev = 0.018674984 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.51526 # 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 -2.039426 -0.716275 -0.677457 2 6 0 -1.163596 -1.368272 0.141813 3 6 0 -1.162210 1.368289 0.143476 4 6 0 -2.038776 0.718166 -0.676547 5 1 0 -2.615634 -1.238792 -1.434561 6 1 0 -2.614558 1.242188 -1.432925 7 6 0 0.650828 -0.683136 -1.009537 8 1 0 0.305444 -1.432645 -1.693338 9 1 0 -0.963469 2.434376 0.038421 10 1 0 -0.965596 -2.434329 0.035205 11 6 0 -0.722128 0.769276 1.452432 12 1 0 0.271900 1.160032 1.746326 13 1 0 -1.430985 1.137362 2.226130 14 6 0 -0.722691 -0.771339 1.451416 15 1 0 0.271173 -1.163200 1.744421 16 1 0 -1.431523 -1.139932 2.224891 17 6 0 0.651092 0.684588 -1.008462 18 1 0 0.306533 1.435187 -1.691518 19 6 0 2.345390 -0.000731 0.380731 20 1 0 2.200493 -0.001496 1.468436 21 1 0 3.387148 -0.000784 0.033710 22 8 0 1.679040 -1.166277 -0.177936 23 8 0 1.679711 1.165980 -0.176246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365058 0.000000 3 C 2.406002 2.736561 0.000000 4 C 1.434442 2.406009 1.365088 0.000000 5 H 1.085471 2.147123 3.376317 2.176474 0.000000 6 H 2.176484 3.376328 2.147151 1.085463 2.480981 7 C 2.710874 2.255471 2.970672 3.050984 3.340535 8 H 2.653981 2.351595 3.656928 3.339943 2.938919 9 H 3.405403 3.809314 1.089531 2.147753 4.288531 10 H 2.147722 1.089517 3.809237 3.405369 2.512399 11 C 2.911797 2.545924 1.505275 2.503743 3.994050 12 H 3.838943 3.320758 2.160826 3.377097 4.920392 13 H 3.498141 3.270180 2.112584 2.995107 4.522185 14 C 2.503782 1.505253 2.545956 2.911861 3.482903 15 H 3.376997 2.160780 3.320549 3.838814 4.294799 16 H 2.995439 2.112614 3.270472 3.498518 3.847529 17 C 3.051371 2.971609 2.254434 2.710477 3.814768 18 H 3.340753 3.658109 2.351358 2.654196 3.969289 19 C 4.567097 3.773623 3.772765 4.566789 5.425849 20 H 4.805485 3.865889 3.865178 4.805234 5.757897 21 H 5.519546 4.752997 4.752164 5.519240 6.302530 22 O 3.778758 2.867686 3.820999 4.197845 4.475332 23 O 4.198342 3.822040 2.866996 3.778622 5.080972 6 7 8 9 10 6 H 0.000000 7 C 3.814299 0.000000 8 H 3.968496 1.071744 0.000000 9 H 2.512422 3.663749 4.423006 0.000000 10 H 4.288503 2.602113 2.367863 4.868707 0.000000 11 C 3.482846 3.171088 3.974949 2.197779 3.511537 12 H 4.294883 3.337011 4.307480 2.463134 4.168785 13 H 3.847143 4.256489 4.998234 2.585901 4.215888 14 C 3.994105 2.819686 3.373998 3.511572 2.197770 15 H 4.920250 2.821150 3.448472 4.168613 2.463085 16 H 4.522574 3.873806 4.295957 4.216089 2.585976 17 C 3.339993 1.367725 2.251933 2.600871 3.664774 18 H 2.938858 2.251873 2.867832 2.367271 4.424143 19 C 5.425428 2.295662 3.242455 4.122557 4.123641 20 H 5.757548 3.001075 3.954265 4.241353 4.242281 21 H 6.302100 3.006895 3.811800 4.985770 4.986835 22 O 5.080422 1.407909 2.062561 4.471507 2.940661 23 O 4.475019 2.274249 3.308024 2.939611 4.472649 11 12 13 14 15 11 C 0.000000 12 H 1.107771 0.000000 13 H 1.112014 1.769334 0.000000 14 C 1.540615 2.192346 2.178302 0.000000 15 H 2.192343 2.323234 2.902063 1.107779 0.000000 16 H 2.178305 2.901812 2.277294 1.112010 1.769341 17 C 2.819380 2.821115 3.873323 3.171436 3.337219 18 H 3.374314 3.449011 4.296001 3.975688 4.307963 19 C 3.339329 2.740726 4.354510 3.339659 2.741051 20 H 3.022591 2.268445 3.880558 3.022905 2.268921 21 H 4.414964 3.739694 5.414470 4.415249 3.739926 22 O 3.488563 3.330847 4.556154 2.929007 2.382763 23 O 2.928958 2.382908 3.930478 3.489130 3.331370 16 17 18 19 20 16 H 0.000000 17 C 4.256845 0.000000 18 H 4.999033 1.071767 0.000000 19 C 4.354742 2.295684 3.242378 0.000000 20 H 3.880696 3.001063 3.954295 1.097314 0.000000 21 H 5.414658 3.006969 3.811642 1.098036 1.861878 22 O 3.930633 2.274238 3.307918 1.454176 2.083067 23 O 4.556585 1.407970 2.062556 1.454155 2.083073 21 22 23 21 H 0.000000 22 O 2.078654 0.000000 23 O 2.078644 2.332258 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852014 1.0863271 1.0134346 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6742017451 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000105 0.000000 0.000193 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120611301102E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.63D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.79D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.65D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.01D-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. 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 0.000175562 -0.003602068 0.001362790 2 6 -0.018414733 -0.006092114 0.009763705 3 6 -0.018446423 0.006101355 0.009793745 4 6 0.000175499 0.003601739 0.001369155 5 1 0.000695834 0.000259709 -0.000747002 6 1 0.000695940 -0.000259529 -0.000748032 7 6 0.016622194 0.003582016 -0.013476728 8 1 -0.000993683 -0.000300279 0.001202456 9 1 -0.000743774 0.000311658 0.000542281 10 1 -0.000745517 -0.000312509 0.000542709 11 6 -0.000544657 0.000044480 -0.000434894 12 1 0.000110638 0.000029714 -0.000687632 13 1 0.000490185 -0.000168696 0.000584012 14 6 -0.000540762 -0.000043009 -0.000439807 15 1 0.000110556 -0.000028567 -0.000687231 16 1 0.000489989 0.000166862 0.000582391 17 6 0.016649640 -0.003579780 -0.013505359 18 1 -0.000994853 0.000300087 0.001203422 19 6 0.001789079 -0.000003141 0.001011438 20 1 0.000091793 0.000000178 0.000064559 21 1 0.000140175 0.000000132 0.000076391 22 8 0.001599125 -0.000579632 0.001315040 23 8 0.001588194 0.000571395 0.001312591 ------------------------------------------------------------------- Cartesian Forces: Max 0.018446423 RMS 0.005307442 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 = 0.000011143 at pt 45 Maximum DWI gradient std dev = 0.010329353 at pt 47 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 0.77289 # 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 -2.039362 -0.719228 -0.676320 2 6 0 -1.179562 -1.373509 0.150289 3 6 0 -1.178203 1.373534 0.151978 4 6 0 -2.038713 0.721119 -0.675404 5 1 0 -2.608874 -1.236359 -1.442258 6 1 0 -2.607796 1.239757 -1.440633 7 6 0 0.665278 -0.680103 -1.021243 8 1 0 0.295846 -1.436786 -1.683167 9 1 0 -0.972482 2.437972 0.044705 10 1 0 -0.974625 -2.437933 0.041492 11 6 0 -0.722759 0.769330 1.452183 12 1 0 0.273252 1.160234 1.738839 13 1 0 -1.425557 1.135644 2.232870 14 6 0 -0.723319 -0.771392 1.451163 15 1 0 0.272523 -1.163390 1.736939 16 1 0 -1.426097 -1.138234 2.231613 17 6 0 0.665566 0.681557 -1.020192 18 1 0 0.296921 1.439330 -1.681337 19 6 0 2.347010 -0.000734 0.381624 20 1 0 2.201526 -0.001494 1.469152 21 1 0 3.388729 -0.000783 0.034559 22 8 0 1.680237 -1.166652 -0.177068 23 8 0 1.680901 1.166350 -0.175380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360376 0.000000 3 C 2.409839 2.747044 0.000000 4 C 1.440347 2.409850 1.360399 0.000000 5 H 1.085555 2.144283 3.376381 2.178271 0.000000 6 H 2.178281 3.376395 2.144305 1.085548 2.476116 7 C 2.726827 2.292757 2.998715 3.065060 3.347648 8 H 2.642315 2.354228 3.665852 3.335011 2.921575 9 H 3.409695 3.818563 1.089430 2.145458 4.288303 10 H 2.145429 1.089419 3.818499 3.409667 2.513178 11 C 2.912005 2.548599 1.504335 2.502136 3.994747 12 H 3.835825 3.324758 2.161098 3.371436 4.916268 13 H 3.504382 3.270092 2.109001 3.000975 4.531357 14 C 2.502174 1.504319 2.548628 2.912067 3.484737 15 H 3.371338 2.161055 3.324559 3.835699 4.291278 16 H 3.001289 2.109039 3.270369 3.504745 3.860818 17 C 3.065466 2.999636 2.291789 2.726457 3.818179 18 H 3.335813 3.667004 2.354010 2.642520 3.957286 19 C 4.568998 3.791403 3.790577 4.568692 5.423477 20 H 4.806592 3.879894 3.879203 4.806342 5.756835 21 H 5.521384 4.771483 4.770681 5.521079 6.299117 22 O 3.779532 2.885897 3.838163 4.200311 4.472364 23 O 4.200798 3.839166 2.885232 3.779390 5.077416 6 7 8 9 10 6 H 0.000000 7 C 3.817691 0.000000 8 H 3.956493 1.071071 0.000000 9 H 2.513205 3.679796 4.428086 0.000000 10 H 4.288279 2.628432 2.364496 4.875907 0.000000 11 C 3.484687 3.185174 3.966726 2.197208 3.512836 12 H 4.291364 3.340445 4.295945 2.460602 4.169531 13 H 3.860460 4.272912 4.991589 2.586388 4.216151 14 C 3.994803 2.837133 3.362360 3.512865 2.197200 15 H 4.916128 2.827612 3.431095 4.169353 2.460565 16 H 4.531737 3.894202 4.287158 4.216348 2.586440 17 C 3.347126 1.361660 2.250245 2.627204 3.680844 18 H 2.921497 2.250202 2.876117 2.363872 4.429237 19 C 5.423056 2.292989 3.245441 4.132775 4.133871 20 H 5.756486 3.003770 3.953327 4.249044 4.249986 21 H 6.298685 2.998895 3.818195 4.996778 4.997860 22 O 5.076872 1.406948 2.063455 4.481007 2.951647 23 O 4.472044 2.270762 3.311814 2.950577 4.482154 11 12 13 14 15 11 C 0.000000 12 H 1.107708 0.000000 13 H 1.112467 1.769357 0.000000 14 C 1.540722 2.192508 2.177381 0.000000 15 H 2.192505 2.323624 2.900858 1.107715 0.000000 16 H 2.177383 2.900615 2.273878 1.112463 1.769364 17 C 2.836862 2.827595 3.893764 3.185538 3.340671 18 H 3.362676 3.431627 4.287210 3.967459 4.296436 19 C 3.341044 2.736850 4.353243 3.341369 2.737178 20 H 3.024219 2.267285 3.877122 3.024531 2.267766 21 H 4.416680 3.736137 5.413075 4.416960 3.736374 22 O 3.489538 3.326365 4.555691 2.929923 2.375941 23 O 2.929875 2.376079 3.930737 3.490095 3.326888 16 17 18 19 20 16 H 0.000000 17 C 4.273281 0.000000 18 H 4.992375 1.071089 0.000000 19 C 4.353471 2.293003 3.245375 0.000000 20 H 3.877264 3.003759 3.953363 1.097216 0.000000 21 H 5.413261 2.998951 3.818050 1.098013 1.862124 22 O 3.930886 2.270747 3.311727 1.454678 2.083117 23 O 4.556113 1.406996 2.063450 1.454661 2.083122 21 22 23 21 H 0.000000 22 O 2.079178 0.000000 23 O 2.079170 2.333003 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786505 1.0814704 1.0094080 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3365121587 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155416313751E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.81D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.73D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.28D-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. 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 -0.000277222 -0.002986396 0.001089391 2 6 -0.019070112 -0.006438569 0.010505210 3 6 -0.019101254 0.006447512 0.010535915 4 6 -0.000278608 0.002985883 0.001094759 5 1 0.000675938 0.000252753 -0.000739869 6 1 0.000676124 -0.000252683 -0.000740966 7 6 0.017414678 0.002741690 -0.014408183 8 1 -0.000772001 -0.000268861 0.001000051 9 1 -0.001073921 0.000409866 0.000728124 10 1 -0.001075319 -0.000410587 0.000728200 11 6 -0.001009126 0.000106903 -0.000138693 12 1 0.000131633 0.000011067 -0.000827813 13 1 0.000616969 -0.000187198 0.000740662 14 6 -0.001004684 -0.000105662 -0.000144696 15 1 0.000131508 -0.000009770 -0.000827296 16 1 0.000616676 0.000184941 0.000738784 17 6 0.017442372 -0.002737812 -0.014436279 18 1 -0.000773428 0.000268577 0.001001149 19 6 0.002084273 -0.000003498 0.001132966 20 1 0.000115804 0.000000191 0.000074904 21 1 0.000170945 0.000000000 0.000093912 22 8 0.002183839 -0.000571843 0.001401410 23 8 0.002174920 0.000563495 0.001398359 ------------------------------------------------------------------- Cartesian Forces: Max 0.019101254 RMS 0.005551037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006719 at pt 34 Maximum DWI gradient std dev = 0.007208097 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.03054 # 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 -2.039670 -0.721534 -0.675463 2 6 0 -1.195346 -1.378759 0.158987 3 6 0 -1.194012 1.378791 0.160701 4 6 0 -2.039022 0.723425 -0.674543 5 1 0 -2.602623 -1.234084 -1.449458 6 1 0 -2.601544 1.237482 -1.447844 7 6 0 0.679719 -0.677902 -1.033179 8 1 0 0.289061 -1.440145 -1.675287 9 1 0 -0.984436 2.442291 0.052581 10 1 0 -0.986591 -2.442258 0.049367 11 6 0 -0.723759 0.769427 1.452197 12 1 0 0.274746 1.160244 1.730287 13 1 0 -1.419146 1.133893 2.240836 14 6 0 -0.724316 -0.771488 1.451172 15 1 0 0.274016 -1.163387 1.728392 16 1 0 -1.419689 -1.136507 2.239559 17 6 0 0.680028 0.679359 -1.032151 18 1 0 0.290122 1.442689 -1.673447 19 6 0 2.348811 -0.000737 0.382578 20 1 0 2.202740 -0.001492 1.469929 21 1 0 3.390545 -0.000784 0.035567 22 8 0 1.681748 -1.166992 -0.176207 23 8 0 1.682407 1.166685 -0.174521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356884 0.000000 3 C 2.413644 2.757551 0.000000 4 C 1.444959 2.413657 1.356901 0.000000 5 H 1.085675 2.142068 3.376968 2.179444 0.000000 6 H 2.179454 3.376983 2.142085 1.085670 2.471567 7 C 2.743162 2.329877 3.027573 3.079592 3.355055 8 H 2.634205 2.360464 3.676514 3.332040 2.907800 9 H 3.413702 3.828345 1.089332 2.143680 4.288401 10 H 2.143652 1.089323 3.828294 3.413679 2.513508 11 C 2.912306 2.551371 1.503471 2.501012 3.995471 12 H 3.832134 3.328166 2.160697 3.365642 4.911501 13 H 3.511760 3.270719 2.106566 3.008682 4.541608 14 C 2.501046 1.503459 2.551398 2.912368 3.486501 15 H 3.365545 2.160657 3.327977 3.832010 4.287048 16 H 3.008976 2.106608 3.270979 3.512109 3.875268 17 C 3.080014 3.028479 2.328975 2.742819 3.822461 18 H 3.332832 3.677634 2.360261 2.634400 3.947564 19 C 4.571408 3.809197 3.808401 4.571104 5.421642 20 H 4.808245 3.893895 3.893223 4.807995 5.756181 21 H 5.523793 4.790036 4.789264 5.523490 6.296380 22 O 3.781090 2.904284 3.855452 4.203112 4.470068 23 O 4.203591 3.856419 2.903644 3.780944 5.074509 6 7 8 9 10 6 H 0.000000 7 C 3.821953 0.000000 8 H 3.946773 1.070481 0.000000 9 H 2.513539 3.699174 4.436285 0.000000 10 H 4.288380 2.657338 2.367689 4.884550 0.000000 11 C 3.486458 3.200251 3.960956 2.196668 3.514532 12 H 4.287135 3.343580 4.284875 2.458431 4.170669 13 H 3.874939 4.290339 4.987951 2.586375 4.216455 14 C 3.995528 2.855183 3.353920 3.514555 2.196660 15 H 4.911363 2.833119 3.414945 4.170486 2.458407 16 H 4.541976 3.915181 4.282294 4.216647 2.586406 17 C 3.354551 1.357262 2.249172 2.656127 3.700242 18 H 2.907703 2.249141 2.882835 2.367039 4.437443 19 C 5.421221 2.291024 3.247964 4.145819 4.146922 20 H 5.755832 3.007105 3.952755 4.258996 4.259949 21 H 6.295946 2.991536 3.823347 5.010924 5.012016 22 O 5.073967 1.406298 2.064323 4.493084 2.966010 23 O 4.469742 2.268298 3.315007 2.964928 4.494234 11 12 13 14 15 11 C 0.000000 12 H 1.107738 0.000000 13 H 1.112811 1.769357 0.000000 14 C 1.540916 2.192628 2.176427 0.000000 15 H 2.192626 2.323632 2.899464 1.107746 0.000000 16 H 2.176429 2.899230 2.270401 1.112806 1.769364 17 C 2.854946 2.833119 3.914789 3.200630 3.343824 18 H 3.354234 3.415467 4.282354 3.961680 4.285370 19 C 3.343340 2.732387 4.351781 3.343659 2.732717 20 H 3.026389 2.265961 3.873171 3.026698 2.266447 21 H 4.419001 3.732059 5.411453 4.419276 3.732299 22 O 3.491116 3.321205 4.555405 2.931540 2.368379 23 O 2.931495 2.368511 3.931241 3.491663 3.321728 16 17 18 19 20 16 H 0.000000 17 C 4.290719 0.000000 18 H 4.988719 1.070495 0.000000 19 C 4.352004 2.291032 3.247910 0.000000 20 H 3.873317 3.007095 3.952795 1.097119 0.000000 21 H 5.411636 2.991575 3.823214 1.098011 1.862331 22 O 3.931382 2.268281 3.314934 1.455117 2.083168 23 O 4.555818 1.406335 2.064319 1.455104 2.083171 21 22 23 21 H 0.000000 22 O 2.079634 0.000000 23 O 2.079629 2.333678 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716497 1.0762158 1.0051346 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9595541879 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000073 0.000000 0.000200 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190774314598E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.54D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.67D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.47D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.10D-09 Max=5.37D-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. 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 -0.000616530 -0.002323245 0.000823929 2 6 -0.018757839 -0.006269713 0.010571299 3 6 -0.018786884 0.006277947 0.010600653 4 6 -0.000618874 0.002322647 0.000828407 5 1 0.000612958 0.000230436 -0.000679380 6 1 0.000613183 -0.000230457 -0.000680432 7 6 0.017247063 0.001952913 -0.014460281 8 1 -0.000489235 -0.000215080 0.000732038 9 1 -0.001357716 0.000474929 0.000878404 10 1 -0.001358673 -0.000475451 0.000878131 11 6 -0.001438079 0.000152709 0.000192330 12 1 0.000138538 -0.000011686 -0.000922786 13 1 0.000709619 -0.000181949 0.000842997 14 6 -0.001433219 -0.000151653 0.000185551 15 1 0.000138420 0.000013099 -0.000922212 16 1 0.000709270 0.000179409 0.000840990 17 6 0.017272575 -0.001947890 -0.014486200 18 1 -0.000490640 0.000214779 0.000733125 19 6 0.002274897 -0.000003518 0.001183599 20 1 0.000131044 0.000000184 0.000080023 21 1 0.000194352 -0.000000110 0.000111050 22 8 0.002656345 -0.000491658 0.001336196 23 8 0.002649426 0.000483355 0.001332571 ------------------------------------------------------------------- Cartesian Forces: Max 0.018786884 RMS 0.005497400 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 = 0.000004029 at pt 34 Maximum DWI gradient std dev = 0.005232587 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.28819 # 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 -2.040244 -0.723330 -0.674817 2 6 0 -1.210975 -1.383862 0.167780 3 6 0 -1.209664 1.383901 0.169518 4 6 0 -2.039599 0.725220 -0.673893 5 1 0 -2.596958 -1.231999 -1.456053 6 1 0 -2.595876 1.235397 -1.454449 7 6 0 0.694102 -0.676314 -1.045208 8 1 0 0.285090 -1.442779 -1.669777 9 1 0 -0.999227 2.447198 0.061969 10 1 0 -1.001390 -2.447170 0.058752 11 6 0 -0.725121 0.769555 1.452483 12 1 0 0.276312 1.160042 1.720774 13 1 0 -1.411852 1.132258 2.249798 14 6 0 -0.725673 -0.771615 1.451452 15 1 0 0.275580 -1.163170 1.718885 16 1 0 -1.412398 -1.134898 2.248500 17 6 0 0.694431 0.677775 -1.044201 18 1 0 0.286136 1.445323 -1.667927 19 6 0 2.350784 -0.000740 0.383578 20 1 0 2.204092 -0.001491 1.470750 21 1 0 3.392605 -0.000785 0.036770 22 8 0 1.683558 -1.167274 -0.175405 23 8 0 1.684213 1.166961 -0.173722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354238 0.000000 3 C 2.417269 2.767764 0.000000 4 C 1.448551 2.417283 1.354250 0.000000 5 H 1.085819 2.140291 3.377869 2.180167 0.000000 6 H 2.180176 3.377884 2.140305 1.085814 2.467397 7 C 2.759719 2.366703 3.056856 3.094396 3.362834 8 H 2.629588 2.370295 3.688823 3.331093 2.897638 9 H 3.417429 3.838366 1.089243 2.142212 4.288779 10 H 2.142187 1.089236 3.838326 3.417412 2.513386 11 C 2.912672 2.554157 1.502731 2.500258 3.996194 12 H 3.827843 3.330955 2.159776 3.359605 4.906095 13 H 3.520150 3.272004 2.105176 3.017899 4.552748 14 C 2.500289 1.502723 2.554183 2.912732 3.488157 15 H 3.359510 2.159739 3.330774 3.827722 4.282107 16 H 3.018172 2.105220 3.272249 3.520483 3.890543 17 C 3.094833 3.057747 2.365863 2.759402 3.827545 18 H 3.331873 3.689913 2.370105 2.629771 3.940200 19 C 4.574217 3.826972 3.826204 4.573917 5.420368 20 H 4.810291 3.907859 3.907204 4.810043 5.755902 21 H 5.526688 4.808639 4.807895 5.526387 6.294384 22 O 3.783279 2.922842 3.872751 4.206176 4.468452 23 O 4.206647 3.873685 2.922226 3.783131 5.072259 6 7 8 9 10 6 H 0.000000 7 C 3.827018 0.000000 8 H 3.939411 1.069974 0.000000 9 H 2.513419 3.721496 4.447509 0.000000 10 H 4.288760 2.688745 2.377319 4.894369 0.000000 11 C 3.488121 3.216083 3.957708 2.196167 3.516551 12 H 4.282194 3.346253 4.274411 2.456706 4.172148 13 H 3.890244 4.308484 4.987333 2.585715 4.216807 14 C 3.996250 2.873701 3.348757 3.516568 2.196159 15 H 4.905959 2.837676 3.400191 4.171961 2.456695 16 H 4.553104 3.936516 4.281256 4.216994 2.585726 17 C 3.362346 1.354089 2.248478 2.687554 3.722579 18 H 2.897523 2.248457 2.888103 2.376648 4.448668 19 C 5.419947 2.289635 3.250051 4.161539 4.162643 20 H 5.755552 3.010898 3.952568 4.271065 4.272025 21 H 6.293948 2.984784 3.827309 5.028066 5.029162 22 O 5.071720 1.405925 2.065130 4.507559 2.983607 23 O 4.468122 2.266599 3.317600 2.982518 4.508708 11 12 13 14 15 11 C 0.000000 12 H 1.107848 0.000000 13 H 1.113042 1.769331 0.000000 14 C 1.541171 2.192671 2.175530 0.000000 15 H 2.192669 2.323213 2.897979 1.107855 0.000000 16 H 2.175531 2.897755 2.267157 1.113037 1.769339 17 C 2.873497 2.837692 3.936167 3.216475 3.346515 18 H 3.349069 3.400703 4.281325 3.958422 4.274909 19 C 3.346207 2.727442 4.350159 3.346520 2.727776 20 H 3.029048 2.264510 3.868766 3.029354 2.265001 21 H 4.421915 3.727556 5.409628 4.422185 3.727800 22 O 3.493288 3.315454 4.555329 2.933872 2.360245 23 O 2.933832 2.360371 3.931955 3.493826 3.315980 16 17 18 19 20 16 H 0.000000 17 C 4.308874 0.000000 18 H 4.988083 1.069985 0.000000 19 C 4.350378 2.289637 3.250006 0.000000 20 H 3.868915 3.010890 3.952609 1.097025 0.000000 21 H 5.409807 2.984809 3.827188 1.098028 1.862488 22 O 3.932087 2.266580 3.317540 1.455491 2.083227 23 O 4.555735 1.405954 2.065128 1.455481 2.083229 21 22 23 21 H 0.000000 22 O 2.080037 0.000000 23 O 2.080033 2.334236 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643942 1.0706252 1.0006749 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5522052343 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000061 0.000000 0.000197 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225321707594E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.55D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-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. 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 -0.000830265 -0.001751409 0.000605468 2 6 -0.017939968 -0.005781600 0.010227756 3 6 -0.017966156 0.005788878 0.010254593 4 6 -0.000833174 0.001750760 0.000609320 5 1 0.000529696 0.000200693 -0.000593910 6 1 0.000529923 -0.000200774 -0.000594839 7 6 0.016552933 0.001345831 -0.013951780 8 1 -0.000212181 -0.000159619 0.000460575 9 1 -0.001575092 0.000506373 0.000987618 10 1 -0.001575601 -0.000506685 0.000987054 11 6 -0.001794460 0.000176272 0.000501638 12 1 0.000132457 -0.000034185 -0.000976206 13 1 0.000766473 -0.000158877 0.000892359 14 6 -0.001789340 -0.000175349 0.000494437 15 1 0.000132379 0.000035684 -0.000975627 16 1 0.000766114 0.000156195 0.000890335 17 6 0.016575003 -0.001340144 -0.013974597 18 1 -0.000213439 0.000159347 0.000461541 19 6 0.002384477 -0.000003331 0.001182027 20 1 0.000136788 0.000000170 0.000080629 21 1 0.000211381 -0.000000198 0.000127584 22 8 0.003008539 -0.000366544 0.001154088 23 8 0.003003514 0.000358513 0.001149936 ------------------------------------------------------------------- Cartesian Forces: Max 0.017966156 RMS 0.005276548 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 = 0.000002425 at pt 34 Maximum DWI gradient std dev = 0.003938802 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.54587 # 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 -2.041009 -0.724730 -0.674330 2 6 0 -1.226473 -1.388703 0.176592 3 6 0 -1.225185 1.388748 0.178352 4 6 0 -2.040366 0.726619 -0.673403 5 1 0 -2.591927 -1.230126 -1.461987 6 1 0 -2.590844 1.233524 -1.460393 7 6 0 0.708403 -0.675162 -1.057209 8 1 0 0.283775 -1.444778 -1.666567 9 1 0 -1.016645 2.452536 0.072751 10 1 0 -1.018811 -2.452511 0.069527 11 6 0 -0.726831 0.769699 1.453033 12 1 0 0.277866 1.159625 1.710437 13 1 0 -1.403815 1.130856 2.259508 14 6 0 -0.727378 -0.771758 1.451996 15 1 0 0.277133 -1.162737 1.708554 16 1 0 -1.404364 -1.133525 2.258189 17 6 0 0.708751 0.676629 -1.056221 18 1 0 0.284809 1.447323 -1.664708 19 6 0 2.352921 -0.000742 0.384608 20 1 0 2.205521 -0.001489 1.471595 21 1 0 3.394911 -0.000788 0.038200 22 8 0 1.685654 -1.167478 -0.174714 23 8 0 1.686306 1.167160 -0.173034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352182 0.000000 3 C 2.420625 2.777451 0.000000 4 C 1.451350 2.420640 1.352191 0.000000 5 H 1.085974 2.138820 3.378935 2.180582 0.000000 6 H 2.180590 3.378949 2.138832 1.085970 2.463651 7 C 2.776386 2.403154 3.086276 3.109345 3.371055 8 H 2.628236 2.383533 3.702642 3.332112 2.890950 9 H 3.420888 3.848367 1.089168 2.140920 4.289399 10 H 2.140896 1.089162 3.848337 3.420875 2.512857 11 C 2.913084 2.556881 1.502128 2.499792 3.996902 12 H 3.822969 3.333121 2.158459 3.353266 4.900092 13 H 3.529395 3.273862 2.104668 3.028296 4.564579 14 C 2.499820 1.502122 2.556905 2.913141 3.489690 15 H 3.353173 2.158425 3.332949 3.822851 4.276491 16 H 3.028547 2.104711 3.274093 3.529712 3.906321 17 C 3.109795 3.087153 2.402372 2.776092 3.833384 18 H 3.332880 3.703701 2.383356 2.628409 3.935154 19 C 4.577350 3.844707 3.843965 4.577053 5.419670 20 H 4.812597 3.921732 3.921094 4.812350 5.755950 21 H 5.530010 4.827281 4.826565 5.529713 6.293176 22 O 3.785981 2.941571 3.889978 4.209456 4.467515 23 O 4.209920 3.890881 2.940978 3.785833 5.070667 6 7 8 9 10 6 H 0.000000 7 C 3.832841 0.000000 8 H 3.934367 1.069549 0.000000 9 H 2.512891 3.746345 4.461545 0.000000 10 H 4.289382 2.722457 2.392965 4.905049 0.000000 11 C 3.489660 3.232466 3.956910 2.195703 3.518803 12 H 4.276578 3.348384 4.264635 2.455483 4.173905 13 H 3.906052 4.327099 4.989581 2.584307 4.217199 14 C 3.996957 2.892561 3.346763 3.518816 2.195697 15 H 4.899957 2.841332 3.386891 4.173717 2.455483 16 H 4.564921 3.957998 4.283737 4.217381 2.584302 17 C 3.370580 1.351792 2.247998 2.721289 3.747439 18 H 2.890819 2.247984 2.892102 2.392280 4.462701 19 C 5.419248 2.288694 3.251757 4.179690 4.180793 20 H 5.755599 3.014970 3.952752 4.285016 4.285980 21 H 6.292739 2.978594 3.830209 5.047952 5.049046 22 O 5.070129 1.405770 2.065861 4.524176 3.004179 23 O 4.467181 2.265439 3.319632 3.003090 4.525320 11 12 13 14 15 11 C 0.000000 12 H 1.108023 0.000000 13 H 1.113169 1.769282 0.000000 14 C 1.541457 2.192612 2.174761 0.000000 15 H 2.192611 2.322363 2.896499 1.108030 0.000000 16 H 2.174762 2.896285 2.264382 1.113163 1.769290 17 C 2.892388 2.841363 3.957690 3.232869 3.348662 18 H 3.347074 3.387393 4.283816 3.957611 4.265134 19 C 3.349624 2.722155 4.348429 3.349929 2.722491 20 H 3.032122 2.262981 3.863977 3.032424 2.263477 21 H 4.425398 3.722754 5.407642 4.425661 3.723002 22 O 3.496040 3.309240 4.555502 2.936921 2.351734 23 O 2.936886 2.351856 3.932865 3.496570 3.309768 16 17 18 19 20 16 H 0.000000 17 C 4.327496 0.000000 18 H 4.990311 1.069557 0.000000 19 C 4.348643 2.288693 3.251720 0.000000 20 H 3.864131 3.014965 3.952795 1.096935 0.000000 21 H 5.407817 2.978608 3.830098 1.098062 1.862597 22 O 3.932986 2.265419 3.319583 1.455802 2.083297 23 O 4.555902 1.405793 2.065860 1.455794 2.083298 21 22 23 21 H 0.000000 22 O 2.080399 0.000000 23 O 2.080397 2.334639 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570477 1.0647535 0.9960746 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1223136237 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000054 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.258313221995E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.37D-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. 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 -0.000947695 -0.001299700 0.000432283 2 6 -0.016869694 -0.005128117 0.009661840 3 6 -0.016892766 0.005134321 0.009685640 4 6 -0.000950854 0.001299020 0.000435753 5 1 0.000440672 0.000168512 -0.000501785 6 1 0.000440874 -0.000168621 -0.000502548 7 6 0.015585702 0.000915811 -0.013106206 8 1 0.000026260 -0.000111932 0.000219653 9 1 -0.001720836 0.000507755 0.001056634 10 1 -0.001720945 -0.000507880 0.001055857 11 6 -0.002067573 0.000179267 0.000761525 12 1 0.000115580 -0.000053462 -0.000993469 13 1 0.000789903 -0.000126186 0.000897366 14 6 -0.002062358 -0.000178436 0.000754250 15 1 0.000115566 0.000055016 -0.000992931 16 1 0.000789571 0.000123487 0.000895417 17 6 0.015603882 -0.000909883 -0.013125475 18 1 0.000025195 0.000111719 0.000220450 19 6 0.002432081 -0.000003043 0.001143138 20 1 0.000133599 0.000000155 0.000077672 21 1 0.000223055 -0.000000263 0.000143087 22 8 0.003257057 -0.000224577 0.000893239 23 8 0.003253725 0.000217038 0.000888611 ------------------------------------------------------------------- Cartesian Forces: Max 0.016892766 RMS 0.004966574 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 = 0.000001450 at pt 34 Maximum DWI gradient std dev = 0.003089780 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80355 # 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 -2.041914 -0.725825 -0.673973 2 6 0 -1.241862 -1.393203 0.185378 3 6 0 -1.240594 1.393253 0.187160 4 6 0 -2.041273 0.727714 -0.673043 5 1 0 -2.587551 -1.228479 -1.467255 6 1 0 -2.586465 1.231876 -1.465668 7 6 0 0.722613 -0.674319 -1.069083 8 1 0 0.284869 -1.446250 -1.665478 9 1 0 -1.036408 2.458140 0.084783 10 1 0 -1.038573 -2.458116 0.081549 11 6 0 -0.728870 0.769844 1.453833 12 1 0 0.279322 1.159008 1.699429 13 1 0 -1.395198 1.129760 2.269731 14 6 0 -0.729413 -0.771903 1.452789 15 1 0 0.278588 -1.162103 1.697550 16 1 0 -1.395750 -1.132459 2.268390 17 6 0 0.722976 0.675792 -1.068111 18 1 0 0.285891 1.448794 -1.663611 19 6 0 2.355217 -0.000745 0.385656 20 1 0 2.206962 -0.001487 1.472442 21 1 0 3.397466 -0.000791 0.039888 22 8 0 1.688029 -1.167596 -0.174182 23 8 0 1.688679 1.167273 -0.172505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350541 0.000000 3 C 2.423666 2.786457 0.000000 4 C 1.453539 2.423681 1.350548 0.000000 5 H 1.086129 2.137570 3.380068 2.180798 0.000000 6 H 2.180805 3.380082 2.137581 1.086126 2.460356 7 C 2.793094 2.439187 3.115636 3.124358 3.379766 8 H 2.629831 2.399873 3.717806 3.334963 2.887475 9 H 3.424089 3.858131 1.089108 2.139727 4.290224 10 H 2.139705 1.089104 3.858110 3.424080 2.511997 11 C 2.913532 2.559475 1.501653 2.499556 3.997592 12 H 3.817561 3.334686 2.156844 3.346610 4.893561 13 H 3.539327 3.276184 2.104860 3.039568 4.576905 14 C 2.499580 1.501648 2.559497 2.913587 3.491102 15 H 3.346520 2.156813 3.334523 3.817444 4.270264 16 H 3.039799 2.104900 3.276403 3.539628 3.922327 17 C 3.124818 3.116499 2.438455 2.792821 3.839942 18 H 3.335720 3.718836 2.399707 2.629996 3.932304 19 C 4.580755 3.862387 3.861670 4.580461 5.419554 20 H 4.815050 3.935453 3.934831 4.814804 5.756272 21 H 5.533726 4.845962 4.845271 5.533432 6.292783 22 O 3.789119 2.960480 3.907090 4.212927 4.467250 23 O 4.213385 3.907965 2.959910 3.788971 5.069729 6 7 8 9 10 6 H 0.000000 7 C 3.839383 0.000000 8 H 3.931519 1.069197 0.000000 9 H 2.512031 3.773309 4.478107 0.000000 10 H 4.290209 2.758199 2.414016 4.916257 0.000000 11 C 3.491077 3.249233 3.958388 2.195272 3.521194 12 H 4.270350 3.349964 4.255584 2.454785 4.175880 13 H 3.922085 4.345976 4.994429 2.582116 4.217604 14 C 3.997645 2.911656 3.347700 3.521202 2.195266 15 H 4.893426 2.844179 3.375016 4.175691 2.454796 16 H 4.577234 3.979457 4.289319 4.217780 2.582095 17 C 3.379303 1.350111 2.247631 2.757057 3.774407 18 H 2.887329 2.247621 2.895045 2.413324 4.479256 19 C 5.419131 2.288091 3.253148 4.199971 4.201067 20 H 5.755920 3.019162 3.953266 4.300559 4.301523 21 H 6.292345 2.972927 3.832216 5.070265 5.071353 22 O 5.069192 1.405773 2.066511 4.542640 3.027408 23 O 4.466913 2.264641 3.321167 3.026324 4.543775 11 12 13 14 15 11 C 0.000000 12 H 1.108250 0.000000 13 H 1.113204 1.769213 0.000000 14 C 1.541748 2.192441 2.174164 0.000000 15 H 2.192440 2.321113 2.895098 1.108256 0.000000 16 H 2.174164 2.894893 2.262220 1.113198 1.769222 17 C 2.911513 2.844223 3.979188 3.249644 3.350257 18 H 3.348010 3.375509 4.289408 3.959077 4.256084 19 C 3.353566 2.716684 4.346653 3.353863 2.717022 20 H 3.035524 2.261431 3.858879 3.035823 2.261930 21 H 4.429421 3.717800 5.405550 4.429676 3.718049 22 O 3.499358 3.302720 4.555968 2.940685 2.343061 23 O 2.940658 2.343180 3.933983 3.499879 3.303249 16 17 18 19 20 16 H 0.000000 17 C 4.346379 0.000000 18 H 4.995139 1.069204 0.000000 19 C 4.346863 2.288089 3.253117 0.000000 20 H 3.859036 3.019160 3.953310 1.096852 0.000000 21 H 5.405720 2.972931 3.832115 1.098106 1.862662 22 O 3.934092 2.264622 3.321127 1.456056 2.083379 23 O 4.556362 1.405791 2.066511 1.456050 2.083378 21 22 23 21 H 0.000000 22 O 2.080729 0.000000 23 O 2.080729 2.334869 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8497370 1.0586447 0.9913649 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6762008474 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000054 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.289358510343E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.83D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-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. 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 -0.001001813 -0.000957328 0.000295379 2 6 -0.015690298 -0.004416198 0.008992353 3 6 -0.015710303 0.004421312 0.009013015 4 6 -0.001005016 0.000956647 0.000298623 5 1 0.000355129 0.000137027 -0.000413968 6 1 0.000355286 -0.000137139 -0.000414544 7 6 0.014491063 0.000622300 -0.012078343 8 1 0.000214327 -0.000075002 0.000024224 9 1 -0.001798818 0.000484739 0.001089358 10 1 -0.001798601 -0.000484715 0.001088451 11 6 -0.002261208 0.000166981 0.000963092 12 1 0.000090624 -0.000067877 -0.000980737 13 1 0.000784575 -0.000091422 0.000869166 14 6 -0.002256050 -0.000166222 0.000956032 15 1 0.000090681 0.000069459 -0.000980277 16 1 0.000784306 0.000088802 0.000867361 17 6 0.014505442 -0.000616484 -0.012094023 18 1 0.000213452 0.000074858 0.000024854 19 6 0.002432552 -0.000002714 0.001078389 20 1 0.000122879 0.000000142 0.000072001 21 1 0.000230278 -0.000000308 0.000157228 22 8 0.003426685 -0.000089069 0.000588680 23 8 0.003424826 0.000082211 0.000583687 ------------------------------------------------------------------- Cartesian Forces: Max 0.015710303 RMS 0.004615177 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 = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002566834 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.06125 # 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 -2.042930 -0.726685 -0.673724 2 6 0 -1.257163 -1.397317 0.194122 3 6 0 -1.255914 1.397372 0.195922 4 6 0 -2.042293 0.728572 -0.672791 5 1 0 -2.583817 -1.227061 -1.471887 6 1 0 -2.582731 1.230457 -1.470306 7 6 0 0.736728 -0.673694 -1.080755 8 1 0 0.288082 -1.447302 -1.666264 9 1 0 -1.058196 2.463844 0.097905 10 1 0 -1.060358 -2.463820 0.094660 11 6 0 -0.731223 0.769981 1.454865 12 1 0 0.280590 1.158221 1.687910 13 1 0 -1.386174 1.128995 2.280261 14 6 0 -0.731761 -0.772039 1.453814 15 1 0 0.279857 -1.161297 1.686036 16 1 0 -1.386728 -1.131724 2.278898 17 6 0 0.737103 0.675172 -1.079798 18 1 0 0.289094 1.449847 -1.664392 19 6 0 2.357666 -0.000748 0.386707 20 1 0 2.208343 -0.001486 1.473269 21 1 0 3.400274 -0.000795 0.041862 22 8 0 1.690686 -1.167627 -0.173849 23 8 0 1.691336 1.167299 -0.172176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349197 0.000000 3 C 2.426376 2.794690 0.000000 4 C 1.455258 2.426391 1.349203 0.000000 5 H 1.086277 2.136488 3.381208 2.180895 0.000000 6 H 2.180902 3.381220 2.136497 1.086274 2.457519 7 C 2.809801 2.474781 3.144812 3.139386 3.388985 8 H 2.634017 2.418950 3.734144 3.339471 2.886883 9 H 3.427038 3.867481 1.089065 2.138595 4.291217 10 H 2.138575 1.089061 3.867467 3.427032 2.510890 11 C 2.914013 2.561887 1.501285 2.499507 3.998269 12 H 3.811684 3.335695 2.155009 3.339655 4.886585 13 H 3.549776 3.278853 2.105579 3.051450 4.589550 14 C 2.499528 1.501281 2.561908 2.914065 3.492403 15 H 3.339565 2.154981 3.335539 3.811568 4.263500 16 H 3.051662 2.105617 3.279059 3.550062 3.938337 17 C 3.139854 3.145660 2.474096 2.809546 3.847172 18 H 3.340217 3.735147 2.418796 2.634174 3.931477 19 C 4.584402 3.880011 3.879316 4.584112 5.420006 20 H 4.817554 3.948962 3.948354 4.817309 5.756803 21 H 5.537820 4.864687 4.864020 5.537530 6.293212 22 O 3.792650 2.979593 3.924080 4.216592 4.467641 23 O 4.217045 3.924930 2.979046 3.792504 5.069432 6 7 8 9 10 6 H 0.000000 7 C 3.846602 0.000000 8 H 3.930695 1.068912 0.000000 9 H 2.510923 3.801991 4.496868 0.000000 10 H 4.291203 2.795652 2.439765 4.927666 0.000000 11 C 3.492383 3.266259 3.961915 2.194863 3.523628 12 H 4.263584 3.351042 4.247268 2.454611 4.178010 13 H 3.938122 4.364955 5.001550 2.579161 4.217977 14 C 3.998319 2.930899 3.351260 3.523633 2.194858 15 H 4.886450 2.846334 3.364488 4.177822 2.454632 16 H 4.589865 4.000766 4.297544 4.218149 2.579127 17 C 3.388530 1.348866 2.247322 2.794536 3.803089 18 H 2.886724 2.247316 2.897149 2.439072 4.498007 19 C 5.419583 2.287737 3.254287 4.222053 4.223139 20 H 5.756449 3.023336 3.954043 4.317379 4.318340 21 H 6.292772 2.967750 3.833512 5.094658 5.095735 22 O 5.068895 1.405876 2.067080 4.562651 3.052942 23 O 4.467301 2.264078 3.322282 3.051868 4.563775 11 12 13 14 15 11 C 0.000000 12 H 1.108516 0.000000 13 H 1.113163 1.769134 0.000000 14 C 1.542020 2.192159 2.173753 0.000000 15 H 2.192158 2.319519 2.893821 1.108522 0.000000 16 H 2.173753 2.893625 2.260720 1.113158 1.769143 17 C 2.930782 2.846391 4.000532 3.266675 3.351347 18 H 3.351570 3.364973 4.297645 3.962590 4.247766 19 C 3.358008 2.711195 4.344905 3.358298 2.711534 20 H 3.039170 2.259917 3.853541 3.039465 2.260418 21 H 4.433953 3.712845 5.403419 4.434201 3.713095 22 O 3.503238 3.296071 4.556775 2.945170 2.334448 23 O 2.945151 2.334567 3.935350 3.503751 3.296601 16 17 18 19 20 16 H 0.000000 17 C 4.365360 0.000000 18 H 5.002242 1.068917 0.000000 19 C 4.345110 2.287734 3.254261 0.000000 20 H 3.853701 3.023336 3.954086 1.096775 0.000000 21 H 5.403584 2.967748 3.833419 1.098158 1.862693 22 O 3.935446 2.264060 3.322250 1.456259 2.083471 23 O 4.557164 1.405890 2.067081 1.456255 2.083469 21 22 23 21 H 0.000000 22 O 2.081038 0.000000 23 O 2.081039 2.334926 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8425539 1.0523322 0.9865636 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2186188845 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000060 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318274570495E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.26D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-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. 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 -0.001018468 -0.000703427 0.000188219 2 6 -0.014484444 -0.003713939 0.008288954 3 6 -0.014501603 0.003718046 0.008306603 4 6 -0.001021576 0.000702769 0.000191334 5 1 0.000278599 0.000108217 -0.000336096 6 1 0.000278695 -0.000108315 -0.000336493 7 6 0.013352716 0.000424867 -0.010973033 8 1 0.000352040 -0.000048431 -0.000122834 9 1 -0.001817807 0.000443741 0.001090965 10 1 -0.001817340 -0.000443622 0.001089997 11 6 -0.002386444 0.000145488 0.001108105 12 1 0.000060405 -0.000076894 -0.000944410 13 1 0.000756149 -0.000059934 0.000818558 14 6 -0.002381460 -0.000144788 0.001101465 15 1 0.000060531 0.000078474 -0.000944049 16 1 0.000755968 0.000057458 0.000816937 17 6 0.013363669 -0.000419413 -0.010985305 18 1 0.000351328 0.000048359 -0.000122341 19 6 0.002397567 -0.000002398 0.000996685 20 1 0.000106469 0.000000133 0.000064393 21 1 0.000233848 -0.000000335 0.000169812 22 8 0.003540905 0.000024349 0.000268895 23 8 0.003540253 -0.000030406 0.000263641 ------------------------------------------------------------------- Cartesian Forces: Max 0.014501603 RMS 0.004251421 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 = 0.000000454 at pt 34 Maximum DWI gradient std dev = 0.002305663 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.31895 # 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 -2.044045 -0.727363 -0.673567 2 6 0 -1.272398 -1.401023 0.202818 3 6 0 -1.271166 1.401082 0.204636 4 6 0 -2.043412 0.729249 -0.672631 5 1 0 -2.580688 -1.225866 -1.475941 6 1 0 -2.579601 1.229262 -1.474365 7 6 0 0.750744 -0.673223 -1.092171 8 1 0 0.293121 -1.448034 -1.668655 9 1 0 -1.081684 2.469496 0.111952 10 1 0 -1.083838 -2.469472 0.108694 11 6 0 -0.733879 0.770101 1.456110 12 1 0 0.281586 1.157300 1.676038 13 1 0 -1.376914 1.128547 2.290934 14 6 0 -0.734411 -0.772158 1.455052 15 1 0 0.280855 -1.160356 1.674168 16 1 0 -1.377469 -1.131307 2.289550 17 6 0 0.751130 0.674706 -1.091225 18 1 0 0.294124 1.450579 -1.666777 19 6 0 2.360263 -0.000750 0.387750 20 1 0 2.209598 -0.001484 1.474057 21 1 0 3.403340 -0.000799 0.044151 22 8 0 1.693639 -1.167578 -0.173750 23 8 0 1.694289 1.167246 -0.172082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348076 0.000000 3 C 2.428757 2.802106 0.000000 4 C 1.456612 2.428772 1.348080 0.000000 5 H 1.086414 2.135541 3.382314 2.180929 0.000000 6 H 2.180935 3.382324 2.135549 1.086411 2.455129 7 C 2.826483 2.509938 3.173731 3.154401 3.398696 8 H 2.640438 2.440383 3.751490 3.345446 2.888819 9 H 3.429736 3.876280 1.089038 2.137510 4.292333 10 H 2.137493 1.089035 3.876272 3.429733 2.509618 11 C 2.914526 2.564083 1.501001 2.499617 3.998939 12 H 3.805412 3.336205 2.153020 3.332430 4.879249 13 H 3.560580 3.281749 2.106678 3.063718 4.602356 14 C 2.499634 1.500998 2.564102 2.914574 3.493611 15 H 3.332342 2.152995 3.336054 3.805297 4.256278 16 H 3.063912 2.106713 3.281944 3.560852 3.954188 17 C 3.154875 3.174565 2.509294 2.826244 3.855022 18 H 3.346181 3.752467 2.440240 2.640590 3.932470 19 C 4.588277 3.897587 3.896914 4.587990 5.421001 20 H 4.820028 3.962203 3.961608 4.819785 5.757468 21 H 5.542294 4.883475 4.882830 5.542008 6.294447 22 O 3.796564 2.998946 3.940973 4.220473 4.468666 23 O 4.220921 3.941800 2.998420 3.796419 5.069760 6 7 8 9 10 6 H 0.000000 7 C 3.854441 0.000000 8 H 3.931690 1.068684 0.000000 9 H 2.509649 3.832021 4.517487 0.000000 10 H 4.292320 2.834480 2.469478 4.938970 0.000000 11 C 3.493595 3.283447 3.967242 2.194465 3.526022 12 H 4.256361 3.351702 4.239678 2.454940 4.180242 13 H 3.953995 4.383913 5.010601 2.575513 4.218270 14 C 3.998987 2.950224 3.357109 3.526023 2.194460 15 H 4.879112 2.847933 3.355201 4.180055 2.454970 16 H 4.602658 4.021836 4.307966 4.218437 2.575468 17 C 3.398249 1.347930 2.247048 2.833392 3.833114 18 H 2.888650 2.247044 2.898613 2.468788 4.518614 19 C 5.420577 2.287561 3.255228 4.245607 4.246679 20 H 5.757113 3.027377 3.955001 4.335160 4.336116 21 H 6.294006 2.963047 3.834274 5.120780 5.121843 22 O 5.069223 1.406035 2.067570 4.583924 3.080435 23 O 4.468324 2.263662 3.323055 3.079376 4.585034 11 12 13 14 15 11 C 0.000000 12 H 1.108810 0.000000 13 H 1.113062 1.769052 0.000000 14 C 1.542259 2.191779 2.173519 0.000000 15 H 2.191779 2.317657 2.892693 1.108816 0.000000 16 H 2.173518 2.892505 2.259854 1.113058 1.769061 17 C 2.950130 2.848002 4.021633 3.283866 3.352016 18 H 3.357419 3.355679 4.308079 3.967904 4.240173 19 C 3.362932 2.705857 4.343260 3.363214 2.706195 20 H 3.042979 2.258497 3.848029 3.043269 2.259000 21 H 4.438974 3.708045 5.401322 4.439214 3.708293 22 O 3.507690 3.289479 4.557977 2.950387 2.326116 23 O 2.950378 2.326236 3.937033 3.508195 3.290010 16 17 18 19 20 16 H 0.000000 17 C 4.384319 0.000000 18 H 5.011275 1.068687 0.000000 19 C 4.343459 2.287557 3.255206 0.000000 20 H 3.848192 3.027380 3.955043 1.096705 0.000000 21 H 5.401481 2.963040 3.834188 1.098212 1.862700 22 O 3.937114 2.263647 3.323028 1.456420 2.083569 23 O 4.558363 1.406047 2.067572 1.456416 2.083565 21 22 23 21 H 0.000000 22 O 2.081329 0.000000 23 O 2.081331 2.334825 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8355615 1.0458396 0.9816780 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7529101713 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000070 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345002090779E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-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. 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 -0.001015314 -0.000517408 0.000107677 2 6 -0.013299055 -0.003060936 0.007589581 3 6 -0.013313670 0.003064157 0.007604474 4 6 -0.001018264 0.000516799 0.000110694 5 1 0.000213721 0.000083165 -0.000270378 6 1 0.000213751 -0.000083239 -0.000270612 7 6 0.012219047 0.000292333 -0.009858844 8 1 0.000445193 -0.000030344 -0.000225531 9 1 -0.001788652 0.000391147 0.001067020 10 1 -0.001788008 -0.000390978 0.001066052 11 6 -0.002457157 0.000120244 0.001203457 12 1 0.000027537 -0.000080814 -0.000890697 13 1 0.000710383 -0.000034533 0.000754588 14 6 -0.002452428 -0.000119605 0.001197365 15 1 0.000027719 0.000082365 -0.000890448 16 1 0.000710305 0.000032242 0.000753171 17 6 0.012227105 -0.000287405 -0.009868101 18 1 0.000444601 0.000030333 -0.000225129 19 6 0.002336547 -0.000002105 0.000905143 20 1 0.000086316 0.000000126 0.000055539 21 1 0.000234448 -0.000000349 0.000180743 22 8 0.003617776 0.000108009 -0.000045198 23 8 0.003618098 -0.000113205 -0.000050566 ------------------------------------------------------------------- Cartesian Forces: Max 0.013313670 RMS 0.003892597 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 = 0.000000203 at pt 34 Maximum DWI gradient std dev = 0.002253205 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.57667 # 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 -2.045257 -0.727899 -0.673486 2 6 0 -1.287587 -1.404316 0.211468 3 6 0 -1.286371 1.404379 0.213303 4 6 0 -2.044627 0.729785 -0.672546 5 1 0 -2.578104 -1.224881 -1.479491 6 1 0 -2.577017 1.228276 -1.477918 7 6 0 0.764662 -0.672863 -1.103290 8 1 0 0.299710 -1.448528 -1.672381 9 1 0 -1.106550 2.474963 0.126753 10 1 0 -1.108695 -2.474937 0.123482 11 6 0 -0.736830 0.770199 1.457554 12 1 0 0.282232 1.156286 1.663965 13 1 0 -1.367583 1.128375 2.301618 14 6 0 -0.737357 -0.772255 1.456489 15 1 0 0.281503 -1.159320 1.662097 16 1 0 -1.368138 -1.131167 2.300215 17 6 0 0.765056 0.674352 -1.102354 18 1 0 0.300705 1.451074 -1.670497 19 6 0 2.363006 -0.000753 0.388775 20 1 0 2.210662 -0.001482 1.474784 21 1 0 3.406670 -0.000804 0.046786 22 8 0 1.696911 -1.167465 -0.173917 23 8 0 1.697561 1.167128 -0.172253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347126 0.000000 3 C 2.430826 2.808696 0.000000 4 C 1.457685 2.430839 1.347129 0.000000 5 H 1.086537 2.134707 3.383362 2.180935 0.000000 6 H 2.180940 3.383370 2.134714 1.086534 2.453158 7 C 2.843133 2.544668 3.202357 3.169395 3.408861 8 H 2.648767 2.463808 3.769687 3.352705 2.892929 9 H 3.432183 3.884425 1.089025 2.136472 4.293523 10 H 2.136457 1.089023 3.884421 3.432181 2.508251 11 C 2.915066 2.566044 1.500780 2.499858 3.999608 12 H 3.798821 3.336280 2.150928 3.324975 4.871632 13 H 3.571588 3.284761 2.108041 3.076185 4.615189 14 C 2.499873 1.500777 2.566061 2.915110 3.494739 15 H 3.324889 2.150905 3.336134 3.798705 4.248674 16 H 3.076363 2.108071 3.284948 3.571846 3.969758 17 C 3.169873 3.203175 2.544061 2.842907 3.863423 18 H 3.353430 3.770639 2.463675 2.648914 3.935068 19 C 4.592377 3.915132 3.914478 4.592093 5.422497 20 H 4.822406 3.975130 3.974547 4.822164 5.758188 21 H 5.547159 4.902348 4.901725 5.546876 6.296460 22 O 3.800870 3.018584 3.957814 4.224606 4.470299 23 O 4.225051 3.958621 3.018078 3.800728 5.070690 6 7 8 9 10 6 H 0.000000 7 C 3.862835 0.000000 8 H 3.934292 1.068504 0.000000 9 H 2.508280 3.863063 4.539630 0.000000 10 H 4.293511 2.874353 2.502447 4.949902 0.000000 11 C 3.494727 3.300731 3.974123 2.194070 3.528305 12 H 4.248755 3.352048 4.232796 2.455738 4.182529 13 H 3.969585 4.402764 5.021251 2.571279 4.218431 14 C 3.999652 2.969581 3.364919 3.528304 2.194066 15 H 4.871493 2.849114 3.347046 4.182342 2.455776 16 H 4.615479 4.042614 4.320180 4.218594 2.571225 17 C 3.408420 1.347215 2.246797 2.873293 3.864147 18 H 2.892751 2.246795 2.899603 2.501765 4.540741 19 C 5.422073 2.287509 3.256011 4.270322 4.271379 20 H 5.757832 3.031194 3.956050 4.353604 4.354553 21 H 6.296020 2.958808 3.834663 5.148299 5.149343 22 O 5.070153 1.406220 2.067985 4.606200 3.109559 23 O 4.469958 2.263338 3.323557 3.108518 4.607295 11 12 13 14 15 11 C 0.000000 12 H 1.109125 0.000000 13 H 1.112917 1.768975 0.000000 14 C 1.542455 2.191319 2.173436 0.000000 15 H 2.191320 2.315607 2.891716 1.109130 0.000000 16 H 2.173435 2.891535 2.259542 1.112913 1.768984 17 C 2.969508 2.849193 4.042439 3.301150 3.352367 18 H 3.365230 3.347519 4.320303 3.974772 4.233286 19 C 3.368329 2.700827 4.341796 3.368602 2.701163 20 H 3.046884 2.257223 3.842405 3.047170 2.257727 21 H 4.444469 3.703544 5.399334 4.444701 3.703790 22 O 3.512739 3.283130 4.559636 2.956362 2.318274 23 O 2.956364 2.318398 3.939118 3.513237 3.283660 16 17 18 19 20 16 H 0.000000 17 C 4.403168 0.000000 18 H 5.021908 1.068506 0.000000 19 C 4.341990 2.287505 3.255993 0.000000 20 H 3.842569 3.031200 3.956090 1.096643 0.000000 21 H 5.399487 2.958798 3.834583 1.098267 1.862690 22 O 3.939184 2.263325 3.323536 1.456544 2.083668 23 O 4.560019 1.406230 2.067987 1.456542 2.083663 21 22 23 21 H 0.000000 22 O 2.081606 0.000000 23 O 2.081609 2.334593 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8288008 1.0391820 0.9767071 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2812441708 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000084 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.369557113301E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-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. 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 -0.001003624 -0.000382085 0.000052300 2 6 -0.012159222 -0.002477452 0.006913188 3 6 -0.012171623 0.002479929 0.006925637 4 6 -0.001006401 0.000381543 0.000055216 5 1 0.000161011 0.000062307 -0.000216741 6 1 0.000160976 -0.000062355 -0.000216839 7 6 0.011118406 0.000202823 -0.008778713 8 1 0.000501665 -0.000018523 -0.000291070 9 1 -0.001722418 0.000332701 0.001023017 10 1 -0.001721662 -0.000332515 0.001022091 11 6 -0.002487158 0.000095344 0.001257764 12 1 -0.000005742 -0.000080510 -0.000825234 13 1 0.000652590 -0.000015928 0.000684170 14 6 -0.002482730 -0.000094768 0.001252278 15 1 -0.000005517 0.000082010 -0.000825096 16 1 0.000652617 0.000013842 0.000682956 17 6 0.011124105 -0.000198504 -0.008785419 18 1 0.000501159 0.000018559 -0.000290722 19 6 0.002257259 -0.000001848 0.000809503 20 1 0.000064233 0.000000121 0.000046013 21 1 0.000232649 -0.000000353 0.000189984 22 8 0.003669181 0.000160772 -0.000339476 23 8 0.003670245 -0.000165107 -0.000344808 ------------------------------------------------------------------- Cartesian Forces: Max 0.012171623 RMS 0.003548564 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 = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002353126 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.83438 # 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 -2.046572 -0.728325 -0.673461 2 6 0 -1.302749 -1.407206 0.220074 3 6 0 -1.301548 1.407271 0.221924 4 6 0 -2.045946 0.730210 -0.672517 5 1 0 -2.575997 -1.224086 -1.482613 6 1 0 -2.574911 1.227481 -1.481040 7 6 0 0.778479 -0.672584 -1.114087 8 1 0 0.307603 -1.448850 -1.677193 9 1 0 -1.132497 2.480135 0.142142 10 1 0 -1.134630 -2.480106 0.138856 11 6 0 -0.740081 0.770274 1.459181 12 1 0 0.282458 1.155216 1.651829 13 1 0 -1.358339 1.128430 2.312218 14 6 0 -0.740603 -0.772330 1.458110 15 1 0 0.281732 -1.158228 1.649962 16 1 0 -1.358893 -1.131252 2.310797 17 6 0 0.778879 0.674078 -1.113158 18 1 0 0.308591 1.451398 -1.675304 19 6 0 2.365896 -0.000755 0.389771 20 1 0 2.211478 -0.001480 1.475433 21 1 0 3.410274 -0.000810 0.049798 22 8 0 1.700532 -1.167302 -0.174374 23 8 0 1.701183 1.166961 -0.172715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346313 0.000000 3 C 2.432601 2.814478 0.000000 4 C 1.458536 2.432613 1.346315 0.000000 5 H 1.086644 2.133972 3.384333 2.180937 0.000000 6 H 2.180940 3.384340 2.133979 1.086642 2.451568 7 C 2.859751 2.578985 3.230671 3.184367 3.419426 8 H 2.658717 2.488893 3.788594 3.361082 2.898884 9 H 3.434378 3.891847 1.089026 2.135484 4.294738 10 H 2.135471 1.089025 3.891846 3.434378 2.506848 11 C 2.915627 2.567761 1.500605 2.500205 4.000276 12 H 3.791976 3.335987 2.148775 3.317330 4.863802 13 H 3.582664 3.287796 2.109576 3.088693 4.627933 14 C 2.500218 1.500603 2.567776 2.915668 3.495798 15 H 3.317244 2.148755 3.335844 3.791858 4.240752 16 H 3.088859 2.109603 3.287975 3.582910 3.984961 17 C 3.184846 3.231474 2.578408 2.859537 3.872301 18 H 3.361796 3.789523 2.488768 2.658859 3.939059 19 C 4.596705 3.932665 3.932029 4.596424 5.424451 20 H 4.824629 3.987704 3.987132 4.824388 5.758882 21 H 5.552437 4.921334 4.920730 5.552159 6.299217 22 O 3.805598 3.038558 3.974665 4.229041 4.472517 23 O 4.229483 3.975453 3.038072 3.805460 5.072200 6 7 8 9 10 6 H 0.000000 7 C 3.871708 0.000000 8 H 3.938288 1.068364 0.000000 9 H 2.506875 3.894814 4.562980 0.000000 10 H 4.294726 2.914959 2.538022 4.960242 0.000000 11 C 3.495789 3.318068 3.982336 2.193674 3.530424 12 H 4.240831 3.352190 4.226604 2.456962 4.184828 13 H 3.984805 4.421449 5.033203 2.566582 4.218421 14 C 4.000316 2.988939 3.374395 3.530421 2.193670 15 H 4.863660 2.850013 3.339923 4.184644 2.457006 16 H 4.628212 4.063073 4.333836 4.218581 2.566520 17 C 3.418991 1.346663 2.246567 2.913928 3.895887 18 H 2.898699 2.246566 2.900249 2.537349 4.564075 19 C 5.424027 2.287539 3.256669 4.295915 4.296955 20 H 5.758524 3.034713 3.957104 4.372442 4.373381 21 H 6.298778 2.955039 3.834826 5.176908 5.177933 22 O 5.071663 1.406409 2.068329 4.629258 3.140017 23 O 4.472176 2.263071 3.323852 3.138997 4.630336 11 12 13 14 15 11 C 0.000000 12 H 1.109451 0.000000 13 H 1.112740 1.768911 0.000000 14 C 1.542604 2.190802 2.173473 0.000000 15 H 2.190803 2.313445 2.890886 1.109456 0.000000 16 H 2.173471 2.890710 2.259682 1.112736 1.768920 17 C 2.988883 2.850102 4.062922 3.318484 3.352511 18 H 3.374706 3.340392 4.333970 3.982970 4.227086 19 C 3.374199 2.696252 4.340598 3.374464 2.696584 20 H 3.050832 2.256143 3.836731 3.051113 2.256645 21 H 4.450436 3.699477 5.397537 4.450659 3.699719 22 O 3.518422 3.277200 4.561822 2.963131 2.311120 23 O 2.963144 2.311251 3.941707 3.518914 3.277728 16 17 18 19 20 16 H 0.000000 17 C 4.421849 0.000000 18 H 5.033843 1.068365 0.000000 19 C 4.340785 2.287535 3.256653 0.000000 20 H 3.836895 3.034720 3.957143 1.096589 0.000000 21 H 5.397682 2.955026 3.834752 1.098320 1.862672 22 O 3.941757 2.263060 3.323835 1.456641 2.083764 23 O 4.562201 1.406418 2.068330 1.456639 2.083759 21 22 23 21 H 0.000000 22 O 2.081869 0.000000 23 O 2.081873 2.334264 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8222966 1.0323684 0.9716442 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8048715154 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000101 0.000000 0.000173 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392002548010E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=6.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-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. 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 -0.000990229 -0.000284016 0.000020870 2 6 -0.011076761 -0.001971305 0.006268153 3 6 -0.011087275 0.001973182 0.006278479 4 6 -0.000992833 0.000283553 0.000023662 5 1 0.000119514 0.000045591 -0.000173847 6 1 0.000119420 -0.000045617 -0.000173839 7 6 0.010067507 0.000141790 -0.007758139 8 1 0.000529421 -0.000010990 -0.000327402 9 1 -0.001629332 0.000273139 0.000964094 10 1 -0.001628518 -0.000272962 0.000963239 11 6 -0.002488436 0.000073364 0.001279443 12 1 -0.000037664 -0.000077141 -0.000752811 13 1 0.000587332 -0.000003466 0.000612198 14 6 -0.002484327 -0.000072856 0.001274569 15 1 -0.000037411 0.000078570 -0.000752771 16 1 0.000587456 0.000001590 0.000611171 17 6 0.010071355 -0.000138097 -0.007762785 18 1 0.000528972 0.000011057 -0.000327083 19 6 0.002166060 -0.000001627 0.000714263 20 1 0.000041762 0.000000116 0.000036284 21 1 0.000228916 -0.000000350 0.000197512 22 8 0.003701739 0.000185866 -0.000605050 23 8 0.003703333 -0.000189393 -0.000610209 ------------------------------------------------------------------- Cartesian Forces: Max 0.011087275 RMS 0.003224547 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002551118 at pt 72 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.09210 # 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 -2.048005 -0.728664 -0.673470 2 6 0 -1.317895 -1.409708 0.228635 3 6 0 -1.316708 1.409776 0.230498 4 6 0 -2.047382 0.730549 -0.672522 5 1 0 -2.574298 -1.223458 -1.485377 6 1 0 -2.573215 1.226852 -1.483803 7 6 0 0.792194 -0.672366 -1.124540 8 1 0 0.316587 -1.449049 -1.682872 9 1 0 -1.159245 2.484925 0.157954 10 1 0 -1.161365 -2.484894 0.154653 11 6 0 -0.743643 0.770326 1.460982 12 1 0 0.282201 1.154122 1.639755 13 1 0 -1.349328 1.128658 2.322662 14 6 0 -0.744159 -0.772381 1.459904 15 1 0 0.281478 -1.157111 1.637887 16 1 0 -1.349878 -1.131511 2.321223 17 6 0 0.792598 0.673865 -1.123617 18 1 0 0.317566 1.451597 -1.680978 19 6 0 2.368936 -0.000757 0.390733 20 1 0 2.211996 -0.001478 1.475988 21 1 0 3.414163 -0.000816 0.053220 22 8 0 1.704536 -1.167109 -0.175145 23 8 0 1.705189 1.166764 -0.173491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345613 0.000000 3 C 2.434107 2.819485 0.000000 4 C 1.459213 2.434118 1.345615 0.000000 5 H 1.086738 2.133325 3.385215 2.180944 0.000000 6 H 2.180947 3.385221 2.133331 1.086736 2.450311 7 C 2.876346 2.612897 3.258667 3.199325 3.430332 8 H 2.670045 2.515340 3.808085 3.370430 2.906392 9 H 3.436323 3.898504 1.089038 2.134553 4.295931 10 H 2.134541 1.089037 3.898505 3.436323 2.505454 11 C 2.916199 2.569240 1.500463 2.500631 4.000938 12 H 3.784937 3.335385 2.146595 3.309531 4.855813 13 H 3.593688 3.290781 2.111217 3.101112 4.640491 14 C 2.500642 1.500461 2.569253 2.916236 3.496793 15 H 3.309446 2.146577 3.335244 3.784817 4.232569 16 H 3.101266 2.111242 3.290953 3.593923 3.999733 17 C 3.199804 3.259454 2.612348 2.876141 3.881584 18 H 3.371133 3.808992 2.515222 2.670183 3.944244 19 C 4.601276 3.950208 3.949588 4.600998 5.426818 20 H 4.826653 3.999891 3.999329 4.826413 5.759473 21 H 5.558159 4.940458 4.939872 5.557884 6.302683 22 O 3.810791 3.058918 3.991590 4.233837 4.475299 23 O 4.234276 3.992362 3.058451 3.810657 5.074270 6 7 8 9 10 6 H 0.000000 7 C 3.880989 0.000000 8 H 3.943479 1.068257 0.000000 9 H 2.505479 3.927008 4.587251 0.000000 10 H 4.295919 2.956009 2.575619 4.969821 0.000000 11 C 3.496786 3.335428 3.991683 2.193276 3.532343 12 H 4.232647 3.352235 4.221082 2.458564 4.187105 13 H 3.999589 4.439932 5.046201 2.561553 4.218216 14 C 4.000974 3.008278 3.385277 3.532339 2.193272 15 H 4.855667 2.850756 3.333752 4.186922 2.458615 16 H 4.640760 4.083206 4.348645 4.218375 2.561485 17 C 3.429902 1.346231 2.246356 2.955005 3.928066 18 H 2.906201 2.246355 2.900647 2.574958 4.588327 19 C 5.426395 2.287624 3.257226 4.322137 4.323158 20 H 5.759115 3.037873 3.958085 4.391433 4.392362 21 H 6.302246 2.951749 3.834889 5.206337 5.207340 22 O 5.073735 1.406588 2.068607 4.652907 3.171547 23 O 4.474960 2.262842 3.323992 3.170550 4.653968 11 12 13 14 15 11 C 0.000000 12 H 1.109781 0.000000 13 H 1.112541 1.768869 0.000000 14 C 1.542708 2.190246 2.173598 0.000000 15 H 2.190248 2.311234 2.890188 1.109787 0.000000 16 H 2.173596 2.890017 2.260169 1.112537 1.768877 17 C 3.008238 2.850855 4.083077 3.335840 3.352554 18 H 3.385588 3.334218 4.348788 3.992303 4.221555 19 C 3.380555 2.692261 4.339748 3.380812 2.692588 20 H 3.054785 2.255292 3.831070 3.055062 2.255792 21 H 4.456883 3.695966 5.396010 4.457097 3.696201 22 O 3.524790 3.271851 4.564610 2.970741 2.304838 23 O 2.970765 2.304977 3.944909 3.525276 3.272376 16 17 18 19 20 16 H 0.000000 17 C 4.440327 0.000000 18 H 5.046824 1.068258 0.000000 19 C 4.339928 2.287621 3.257213 0.000000 20 H 3.831233 3.037881 3.958122 1.096544 0.000000 21 H 5.396147 2.951735 3.834822 1.098369 1.862652 22 O 3.944941 2.262832 3.323979 1.456716 2.083854 23 O 4.564987 1.406595 2.068609 1.456714 2.083849 21 22 23 21 H 0.000000 22 O 2.082118 0.000000 23 O 2.082122 2.333874 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8160630 1.0254030 0.9664782 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3243650149 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000119 0.000000 0.000173 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.412430789634E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-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. 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 -0.000979058 -0.000213161 0.000011499 2 6 -0.010055892 -0.001542697 0.005657409 3 6 -0.010064819 0.001544105 0.005665917 4 6 -0.000981499 0.000212784 0.000014140 5 1 0.000087409 0.000032650 -0.000139768 6 1 0.000087262 -0.000032658 -0.000139683 7 6 0.009076172 0.000099750 -0.006811195 8 1 0.000535545 -0.000006235 -0.000341842 9 1 -0.001518213 0.000216048 0.000894845 10 1 -0.001517384 -0.000215898 0.000894079 11 6 -0.002470228 0.000055518 0.001275856 12 1 -0.000066945 -0.000071894 -0.000677246 13 1 0.000518313 0.000004150 0.000541936 14 6 -0.002466433 -0.000055077 0.001271567 15 1 -0.000066679 0.000073238 -0.000677289 16 1 0.000518520 -0.000005819 0.000541076 17 6 0.009078617 -0.000096660 -0.006814248 18 1 0.000535132 0.000006322 -0.000341537 19 6 0.002068036 -0.000001440 0.000622778 20 1 0.000020132 0.000000112 0.000026701 21 1 0.000223617 -0.000000342 0.000203296 22 8 0.003718230 0.000188866 -0.000836709 23 8 0.003720164 -0.000191662 -0.000841580 ------------------------------------------------------------------- Cartesian Forces: Max 0.010064819 RMS 0.002922960 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 = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002804980 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.34983 # 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 -2.049576 -0.728934 -0.673485 2 6 0 -1.333030 -1.411846 0.237143 3 6 0 -1.331856 1.411916 0.239019 4 6 0 -2.048957 0.730818 -0.672533 5 1 0 -2.572952 -1.222972 -1.487841 6 1 0 -2.571872 1.226366 -1.486266 7 6 0 0.805802 -0.672192 -1.134636 8 1 0 0.326477 -1.449158 -1.689230 9 1 0 -1.186541 2.489277 0.174030 10 1 0 -1.188646 -2.489243 0.170714 11 6 0 -0.747534 0.770359 1.462948 12 1 0 0.281407 1.153028 1.627857 13 1 0 -1.340688 1.129014 2.332894 14 6 0 -0.748044 -0.772413 1.461864 15 1 0 0.280689 -1.155993 1.625987 16 1 0 -1.341233 -1.131897 2.331440 17 6 0 0.806210 0.673696 -1.133717 18 1 0 0.327449 1.451708 -1.687330 19 6 0 2.372131 -0.000759 0.391653 20 1 0 2.212175 -0.001476 1.476432 21 1 0 3.418350 -0.000822 0.057085 22 8 0 1.708962 -1.166901 -0.176249 23 8 0 1.709618 1.166554 -0.174601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345010 0.000000 3 C 2.435369 2.823763 0.000000 4 C 1.459752 2.435379 1.345011 0.000000 5 H 1.086818 2.132757 3.386000 2.180961 0.000000 6 H 2.180964 3.386005 2.132762 1.086816 2.449339 7 C 2.892934 2.646407 3.286339 3.214285 3.441525 8 H 2.682553 2.542886 3.828049 3.380629 2.915202 9 H 3.438021 3.904382 1.089057 2.133684 4.297061 10 H 2.133673 1.089056 3.904384 3.438021 2.504107 11 C 2.916768 2.570490 1.500344 2.501109 4.001584 12 H 3.777755 3.334527 2.144414 3.301613 4.847712 13 H 3.604553 3.293661 2.112918 3.113325 4.652776 14 C 2.501118 1.500342 2.570502 2.916801 3.497721 15 H 3.301528 2.144397 3.334388 3.777632 4.224178 16 H 3.113471 2.112940 3.293828 3.604779 4.014017 17 C 3.214762 3.287110 2.645883 2.892738 3.891206 18 H 3.381320 3.828933 2.542773 2.682685 3.950447 19 C 4.606110 3.967778 3.967174 4.605835 5.429563 20 H 4.828443 4.011666 4.011113 4.828204 5.759897 21 H 5.564360 4.959741 4.959173 5.564089 6.306834 22 O 3.816499 3.079709 4.008656 4.239055 4.478639 23 O 4.239492 4.009412 3.079261 3.816371 5.076892 6 7 8 9 10 6 H 0.000000 7 C 3.890610 0.000000 8 H 3.949689 1.068177 0.000000 9 H 2.504129 3.959410 4.612182 0.000000 10 H 4.297051 2.997239 2.614721 4.978521 0.000000 11 C 3.497715 3.352797 4.001997 2.192879 3.534042 12 H 4.224256 3.352281 4.216215 2.460497 4.189327 13 H 4.013884 4.458198 5.060029 2.556320 4.217810 14 C 4.001617 3.027589 3.397348 3.534037 2.192876 15 H 4.847562 2.851465 3.328469 4.189145 2.460553 16 H 4.653037 4.103020 4.364366 4.217968 2.556248 17 C 3.441100 1.345889 2.246163 2.996263 3.960451 18 H 2.915007 2.246162 2.900866 2.614072 4.613238 19 C 5.429142 2.287743 3.257704 4.348769 4.349770 20 H 5.759538 3.040628 3.958921 4.410371 4.411289 21 H 6.306400 2.948957 3.834967 5.236344 5.237325 22 O 5.076358 1.406748 2.068827 4.676993 3.203920 23 O 4.478303 2.262639 3.324022 3.202948 4.678037 11 12 13 14 15 11 C 0.000000 12 H 1.110112 0.000000 13 H 1.112327 1.768854 0.000000 14 C 1.542772 2.189668 2.173786 0.000000 15 H 2.189670 2.309022 2.889609 1.110118 0.000000 16 H 2.173783 2.889442 2.260912 1.112324 1.768863 17 C 3.027562 2.851573 4.102910 3.353204 3.352596 18 H 3.397657 3.328933 4.364517 4.002602 4.216677 19 C 3.387419 2.688969 4.339336 3.387668 2.689290 20 H 3.058723 2.254701 3.825490 3.058995 2.255197 21 H 4.463828 3.693117 5.394839 4.464034 3.693345 22 O 3.531899 3.267229 4.568084 2.979247 2.299595 23 O 2.979284 2.299745 3.948836 3.532380 3.267749 16 17 18 19 20 16 H 0.000000 17 C 4.458586 0.000000 18 H 5.060635 1.068177 0.000000 19 C 4.339507 2.287740 3.257692 0.000000 20 H 3.825651 3.040637 3.958955 1.096509 0.000000 21 H 5.394966 2.948942 3.834905 1.098413 1.862634 22 O 3.948850 2.262632 3.324012 1.456775 2.083937 23 O 4.568458 1.406754 2.068829 1.456773 2.083931 21 22 23 21 H 0.000000 22 O 2.082353 0.000000 23 O 2.082357 2.333455 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8101074 1.0182873 0.9611954 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8398193893 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000140 0.000000 0.000174 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.430952546919E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-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. 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 -0.000972252 -0.000162042 0.000021409 2 6 -0.009096914 -0.001187358 0.005081470 3 6 -0.009104515 0.001188398 0.005088454 4 6 -0.000974544 0.000161749 0.000023858 5 1 0.000062542 0.000022948 -0.000112509 6 1 0.000062357 -0.000022944 -0.000112370 7 6 0.008150028 0.000070498 -0.005944567 8 1 0.000525896 -0.000003229 -0.000340477 9 1 -0.001396282 0.000163920 0.000819210 10 1 -0.001395471 -0.000163797 0.000818540 11 6 -0.002438804 0.000042000 0.001253058 12 1 -0.000092720 -0.000065772 -0.000601415 13 1 0.000448424 0.000008305 0.000475351 14 6 -0.002435314 -0.000041622 0.001249311 15 1 -0.000092450 0.000067023 -0.000601523 16 1 0.000448694 -0.000009776 0.000474636 17 6 0.008151444 -0.000067962 -0.005946449 18 1 0.000525510 0.000003321 -0.000340182 19 6 0.001967122 -0.000001276 0.000537310 20 1 0.000000282 0.000000108 0.000017501 21 1 0.000217021 -0.000000331 0.000207295 22 8 0.003718916 0.000176128 -0.001031716 23 8 0.003721030 -0.000178288 -0.001036195 ------------------------------------------------------------------- Cartesian Forces: Max 0.009104515 RMS 0.002644545 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 = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003085747 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.60755 # 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 -2.051312 -0.729148 -0.673476 2 6 0 -1.348151 -1.413649 0.245586 3 6 0 -1.346989 1.413720 0.247473 4 6 0 -2.050696 0.731032 -0.672520 5 1 0 -2.571919 -1.222602 -1.490048 6 1 0 -2.570843 1.225997 -1.488469 7 6 0 0.819300 -0.672054 -1.144365 8 1 0 0.337115 -1.449201 -1.696104 9 1 0 -1.214150 2.493152 0.190215 10 1 0 -1.216239 -2.493116 0.186886 11 6 0 -0.751778 0.770374 1.465072 12 1 0 0.280029 1.151947 1.616243 13 1 0 -1.332553 1.129462 2.342872 14 6 0 -0.752282 -0.772428 1.463982 15 1 0 0.279317 -1.154888 1.614369 16 1 0 -1.333091 -1.132375 2.341404 17 6 0 0.819709 0.673561 -1.143448 18 1 0 0.338079 1.451754 -1.694198 19 6 0 2.375490 -0.000761 0.392529 20 1 0 2.211982 -0.001474 1.476752 21 1 0 3.422849 -0.000829 0.061422 22 8 0 1.713849 -1.166694 -0.177703 23 8 0 1.714508 1.166344 -0.176061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344489 0.000000 3 C 2.436412 2.827370 0.000000 4 C 1.460181 2.436420 1.344490 0.000000 5 H 1.086885 2.132260 3.386684 2.180989 0.000000 6 H 2.180991 3.386688 2.132265 1.086884 2.448601 7 C 2.909537 2.679509 3.313680 3.229267 3.452965 8 H 2.696076 2.571292 3.848378 3.391575 2.925112 9 H 3.439480 3.909490 1.089081 2.132883 4.298099 10 H 2.132873 1.089080 3.909493 3.439481 2.502834 11 C 2.917318 2.571529 1.500240 2.501607 4.002200 12 H 3.770475 3.333459 2.142252 3.293613 4.839538 13 H 3.615163 3.296402 2.114642 3.125231 4.664710 14 C 2.501615 1.500238 2.571540 2.917347 3.498576 15 H 3.293527 2.142236 3.333320 3.770347 4.215630 16 H 3.125369 2.114662 3.296565 3.615381 4.027761 17 C 3.229741 3.314435 2.679006 2.909348 3.901116 18 H 3.392255 3.849241 2.571183 2.696203 3.957517 19 C 4.611235 3.985392 3.984803 4.610963 5.432665 20 H 4.829975 4.023003 4.022459 4.829737 5.760101 21 H 5.571082 4.979198 4.978646 5.570816 6.311658 22 O 3.822784 3.100969 4.025921 4.244763 4.482542 23 O 4.245199 4.026665 3.100539 3.822660 5.080067 6 7 8 9 10 6 H 0.000000 7 C 3.900522 0.000000 8 H 3.956768 1.068118 0.000000 9 H 2.502854 3.991810 4.637539 0.000000 10 H 4.298089 3.038407 2.654867 4.986270 0.000000 11 C 3.498571 3.370170 4.013133 2.192490 3.535513 12 H 4.215707 3.352423 4.211991 2.462713 4.191463 13 H 4.027637 4.476243 5.074507 2.551001 4.217212 14 C 4.002229 3.046870 3.410418 3.535508 2.192487 15 H 4.839383 2.852249 3.324033 4.191283 2.462773 16 H 4.664963 4.122532 4.380803 4.217370 2.550925 17 C 3.452545 1.345616 2.245985 3.037458 3.992834 18 H 2.924912 2.245985 2.900956 2.654230 4.638575 19 C 5.432246 2.287882 3.258119 4.375620 4.376602 20 H 5.759743 3.042942 3.959552 4.429076 4.429982 21 H 6.311229 2.946682 3.835158 5.266715 5.267673 22 O 5.079534 1.406884 2.068997 4.701385 3.236934 23 O 4.482210 2.262458 3.323977 3.235987 4.702410 11 12 13 14 15 11 C 0.000000 12 H 1.110440 0.000000 13 H 1.112105 1.768874 0.000000 14 C 1.542802 2.189079 2.174017 0.000000 15 H 2.189082 2.306835 2.889134 1.110445 0.000000 16 H 2.174014 2.888969 2.261837 1.112102 1.768883 17 C 3.046854 2.852367 4.122439 3.370568 3.352731 18 H 3.410726 3.324495 4.380961 4.013723 4.212440 19 C 3.394820 2.686479 4.339450 3.395061 2.686791 20 H 3.062639 2.254391 3.820067 3.062906 2.254883 21 H 4.471297 3.691026 5.394110 4.471494 3.691245 22 O 3.539811 3.263461 4.572330 2.988709 2.295550 23 O 2.988759 2.295711 3.953602 3.540287 3.263975 16 17 18 19 20 16 H 0.000000 17 C 4.476622 0.000000 18 H 5.075097 1.068118 0.000000 19 C 4.339613 2.287879 3.258109 0.000000 20 H 3.820223 3.042950 3.959584 1.096483 0.000000 21 H 5.394227 2.946668 3.835102 1.098450 1.862621 22 O 3.953597 2.262452 3.323969 1.456823 2.084009 23 O 4.572702 1.406889 2.068999 1.456821 2.084004 21 22 23 21 H 0.000000 22 O 2.082571 0.000000 23 O 2.082575 2.333039 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8044334 1.0110213 0.9557811 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3510198999 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000162 0.000000 0.000176 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447689229507E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-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. 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 -0.000970901 -0.000125158 0.000046977 2 6 -0.008198439 -0.000898543 0.004539960 3 6 -0.008204935 0.000899308 0.004545671 4 6 -0.000973049 0.000124943 0.000049218 5 1 0.000042841 0.000015893 -0.000090275 6 1 0.000042630 -0.000015882 -0.000090106 7 6 0.007291915 0.000049994 -0.005160243 8 1 0.000505120 -0.000001321 -0.000328075 9 1 -0.001269229 0.000118257 0.000740444 10 1 -0.001268456 -0.000118167 0.000739871 11 6 -0.002397673 0.000032368 0.001215774 12 1 -0.000114459 -0.000059499 -0.000527351 13 1 0.000379810 0.000010196 0.000413613 14 6 -0.002394469 -0.000032045 0.001212512 15 1 -0.000114194 0.000060650 -0.000527504 16 1 0.000380125 -0.000011481 0.000413016 17 6 0.007292610 -0.000047949 -0.005161300 18 1 0.000504759 0.000001411 -0.000327793 19 6 0.001866228 -0.000001133 0.000459173 20 1 -0.000017115 0.000000104 0.000008834 21 1 0.000209321 -0.000000318 0.000209437 22 8 0.003702704 0.000153675 -0.001188915 23 8 0.003704855 -0.000155305 -0.001192939 ------------------------------------------------------------------- Cartesian Forces: Max 0.008204935 RMS 0.002389049 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= -0.0000018171 Current lowest Hessian eigenvalue = 0.0000034036 Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000188 at pt 68 Maximum DWI gradient std dev = 0.003371024 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 3.86527 # 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 -2.053244 -0.729319 -0.673409 2 6 0 -1.363242 -1.415146 0.253942 3 6 0 -1.362091 1.415219 0.255839 4 6 0 -2.052633 0.731203 -0.672450 5 1 0 -2.571183 -1.222327 -1.492022 6 1 0 -2.570111 1.225723 -1.490439 7 6 0 0.832682 -0.671942 -1.153718 8 1 0 0.348362 -1.449197 -1.703351 9 1 0 -1.241849 2.496537 0.206360 10 1 0 -1.243923 -2.496498 0.203018 11 6 0 -0.756402 0.770377 1.467349 12 1 0 0.278030 1.150884 1.605013 13 1 0 -1.325049 1.129974 2.352563 14 6 0 -0.756900 -0.772430 1.466253 15 1 0 0.277323 -1.153800 1.603136 16 1 0 -1.325580 -1.132914 2.351081 17 6 0 0.833092 0.673453 -1.152802 18 1 0 0.349318 1.451751 -1.701438 19 6 0 2.379024 -0.000763 0.393356 20 1 0 2.211396 -0.001472 1.476935 21 1 0 3.427673 -0.000836 0.066259 22 8 0 1.719236 -1.166500 -0.179521 23 8 0 1.719898 1.166148 -0.177884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344040 0.000000 3 C 2.437261 2.830366 0.000000 4 C 1.460523 2.437268 1.344041 0.000000 5 H 1.086942 2.131828 3.387265 2.181025 0.000000 6 H 2.181027 3.387268 2.131832 1.086941 2.448050 7 C 2.926185 2.712184 3.340677 3.244299 3.464631 8 H 2.710483 2.600335 3.868974 3.403187 2.935961 9 H 3.440713 3.913855 1.089107 2.132154 4.299021 10 H 2.132146 1.089107 3.913858 3.440714 2.501658 11 C 2.917830 2.572376 1.500146 2.502097 4.002770 12 H 3.763139 3.332218 2.140127 3.285569 4.831332 13 H 3.625430 3.298985 2.116362 3.136733 4.676216 14 C 2.502104 1.500144 2.572385 2.917856 3.499345 15 H 3.285481 2.140112 3.332079 3.763007 4.206980 16 H 3.136866 2.116380 3.299145 3.625642 4.040911 17 C 3.244769 3.341416 2.711700 2.926001 3.911283 18 H 3.403853 3.869816 2.600229 2.710604 3.965334 19 C 4.616686 4.003057 4.002482 4.616417 5.436121 20 H 4.831242 4.033884 4.033349 4.831005 5.760056 21 H 5.578374 4.998836 4.998300 5.578112 6.317163 22 O 3.829708 3.122721 4.043438 4.251030 4.487034 23 O 4.251464 4.044169 3.122309 3.829591 5.083812 6 7 8 9 10 6 H 0.000000 7 C 3.910692 0.000000 8 H 3.964595 1.068076 0.000000 9 H 2.501675 4.024022 4.663109 0.000000 10 H 4.299012 3.079289 2.695636 4.993037 0.000000 11 C 3.499341 3.387545 4.024966 2.192118 3.536762 12 H 4.207058 3.352750 4.208402 2.465166 4.193487 13 H 4.040793 4.494075 5.089485 2.545703 4.216447 14 C 4.002796 3.066124 3.424326 3.536757 2.192115 15 H 4.831172 2.853218 3.320416 4.193308 2.465230 16 H 4.676463 4.141764 4.397788 4.216605 2.545625 17 C 3.464216 1.345396 2.245821 3.078366 4.025026 18 H 2.935758 2.245821 2.900949 2.695011 4.664123 19 C 5.435706 2.288033 3.258486 4.402522 4.403483 20 H 5.759699 3.044785 3.959927 4.447394 4.448286 21 H 6.316738 2.944946 3.835548 5.297257 5.298192 22 O 5.083280 1.406992 2.069124 4.725968 3.270404 23 O 4.486706 2.262296 3.323882 3.269484 4.726976 11 12 13 14 15 11 C 0.000000 12 H 1.110760 0.000000 13 H 1.111878 1.768935 0.000000 14 C 1.542807 2.188486 2.174276 0.000000 15 H 2.188489 2.304686 2.888747 1.110765 0.000000 16 H 2.174273 2.888584 2.262889 1.111875 1.768942 17 C 3.066118 2.853346 4.141687 3.387935 3.353048 18 H 3.424632 3.320877 4.397951 4.025540 4.208835 19 C 3.402795 2.684880 4.340186 3.403028 2.685183 20 H 3.066541 2.254381 3.814884 3.066802 2.254867 21 H 4.479320 3.689780 5.393912 4.479508 3.689989 22 O 3.548585 3.260660 4.577435 2.999186 2.292845 23 O 2.999248 2.293020 3.959315 3.549056 3.261168 16 17 18 19 20 16 H 0.000000 17 C 4.494444 0.000000 18 H 5.090058 1.068076 0.000000 19 C 4.340339 2.288030 3.258477 0.000000 20 H 3.815036 3.044793 3.959956 1.096468 0.000000 21 H 5.394018 2.944933 3.835497 1.098480 1.862615 22 O 3.959290 2.262290 3.323876 1.456863 2.084072 23 O 4.577804 1.406997 2.069125 1.456861 2.084066 21 22 23 21 H 0.000000 22 O 2.082771 0.000000 23 O 2.082775 2.332649 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990428 1.0036043 0.9502200 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8575674766 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000186 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462767489572E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-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. 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 -0.000975429 -0.000098477 0.000084067 2 6 -0.007358588 -0.000668269 0.004032419 3 6 -0.007364164 0.000668830 0.004037081 4 6 -0.000977428 0.000098327 0.000086083 5 1 0.000026542 0.000010917 -0.000071653 6 1 0.000026316 -0.000010901 -0.000071471 7 6 0.006502729 0.000035538 -0.004457068 8 1 0.000476814 -0.000000120 -0.000308263 9 1 -0.001141388 0.000079787 0.000661153 10 1 -0.001140667 -0.000079726 0.000660668 11 6 -0.002348184 0.000025870 0.001167617 12 1 -0.000131903 -0.000053498 -0.000456447 13 1 0.000314046 0.000010709 0.000357276 14 6 -0.002345250 -0.000025589 0.001164787 15 1 -0.000131650 0.000054546 -0.000456629 16 1 0.000314388 -0.000011821 0.000356778 17 6 0.006502941 -0.000033917 -0.004457574 18 1 0.000476478 0.000000203 -0.000307999 19 6 0.001767377 -0.000001009 0.000388873 20 1 -0.000031593 0.000000098 0.000000776 21 1 0.000200654 -0.000000301 0.000209631 22 8 0.003667940 0.000126599 -0.001308284 23 8 0.003670019 -0.000127798 -0.001311822 ------------------------------------------------------------------- Cartesian Forces: Max 0.007364164 RMS 0.002155626 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 = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003643225 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 4.12298 # 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 -2.055414 -0.729455 -0.673250 2 6 0 -1.378279 -1.416371 0.262185 3 6 0 -1.377140 1.416445 0.264091 4 6 0 -2.054807 0.731339 -0.672287 5 1 0 -2.570752 -1.222124 -1.493769 6 1 0 -2.569687 1.225520 -1.492181 7 6 0 0.845944 -0.671852 -1.162691 8 1 0 0.360095 -1.449158 -1.710844 9 1 0 -1.269427 2.499433 0.222319 10 1 0 -1.271484 -2.499393 0.218964 11 6 0 -0.761434 0.770370 1.469773 12 1 0 0.275379 1.149840 1.594271 13 1 0 -1.318302 1.130527 2.361934 14 6 0 -0.761926 -0.772422 1.468672 15 1 0 0.274678 -1.152732 1.592388 16 1 0 -1.318824 -1.133496 2.360440 17 6 0 0.846354 0.673366 -1.161776 18 1 0 0.361042 1.451714 -1.708924 19 6 0 2.382746 -0.000765 0.394133 20 1 0 2.210410 -0.001469 1.476967 21 1 0 3.432835 -0.000843 0.071614 22 8 0 1.725157 -1.166328 -0.181708 23 8 0 1.725823 1.165975 -0.180077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343653 0.000000 3 C 2.437941 2.832818 0.000000 4 C 1.460795 2.437947 1.343654 0.000000 5 H 1.086989 2.131454 3.387747 2.181066 0.000000 6 H 2.181067 3.387749 2.131458 1.086988 2.447645 7 C 2.942915 2.744403 3.367312 3.259416 3.476525 8 H 2.725666 2.629802 3.889734 3.415394 2.947631 9 H 3.441735 3.917520 1.089133 2.131502 4.299813 10 H 2.131495 1.089132 3.917523 3.441736 2.500593 11 C 2.918289 2.573053 1.500059 2.502550 4.003279 12 H 3.755796 3.330838 2.138054 3.277529 4.823139 13 H 3.635274 3.301399 2.118055 3.147743 4.687221 14 C 2.502556 1.500057 2.573061 2.918312 3.500020 15 H 3.277440 2.138040 3.330698 3.755659 4.198292 16 H 3.147871 2.118072 3.301557 3.635480 4.053407 17 C 3.259881 3.368035 2.743937 2.942736 3.921698 18 H 3.416047 3.890556 2.629698 2.725782 3.973804 19 C 4.622506 4.020779 4.020217 4.622241 5.439948 20 H 4.832251 4.044296 4.043769 4.832015 5.759755 21 H 5.586285 5.018651 5.018129 5.586027 6.323370 22 O 3.837342 3.144977 4.061245 4.257927 4.492155 23 O 4.258359 4.061964 3.144582 3.837231 5.088158 6 7 8 9 10 6 H 0.000000 7 C 3.921112 0.000000 8 H 3.973076 1.068048 0.000000 9 H 2.500608 4.055872 4.688692 0.000000 10 H 4.299805 3.119676 2.736640 4.998827 0.000000 11 C 3.500016 3.404928 4.037382 2.191771 3.537799 12 H 4.198370 3.353349 4.205443 2.467808 4.195373 13 H 4.053294 4.511708 5.104832 2.540520 4.215547 14 C 4.003302 3.085357 3.438927 3.537794 2.191768 15 H 4.822973 2.854479 3.317605 4.195195 2.467875 16 H 4.687463 4.160744 4.415174 4.215706 2.540441 17 C 3.476115 1.345218 2.245670 3.118777 4.056856 18 H 2.947425 2.245670 2.900873 2.736028 4.689684 19 C 5.439536 2.288191 3.258817 4.429321 4.430262 20 H 5.759398 3.046141 3.960001 4.465190 4.466070 21 H 6.322950 2.943768 3.836210 5.327792 5.328703 22 O 5.087629 1.407072 2.069213 4.750640 3.304158 23 O 4.491833 2.262150 3.323760 3.303264 4.751631 11 12 13 14 15 11 C 0.000000 12 H 1.111071 0.000000 13 H 1.111650 1.769038 0.000000 14 C 1.542793 2.187892 2.174555 0.000000 15 H 2.187895 2.302573 2.888436 1.111076 0.000000 16 H 2.174552 2.888273 2.264024 1.111648 1.769046 17 C 3.085360 2.854617 4.160681 3.405308 3.353635 18 H 3.439230 3.318067 4.415342 4.037940 4.205861 19 C 3.411381 2.684255 4.341638 3.411605 2.684547 20 H 3.070447 2.254688 3.810038 3.070703 2.255168 21 H 4.487930 3.689457 5.394337 4.488109 3.689656 22 O 3.558276 3.258926 4.583482 3.010731 2.291614 23 O 3.010806 2.291802 3.966077 3.558742 3.259425 16 17 18 19 20 16 H 0.000000 17 C 4.512068 0.000000 18 H 5.105388 1.068047 0.000000 19 C 4.341781 2.288189 3.258809 0.000000 20 H 3.810183 3.046148 3.960026 1.096462 0.000000 21 H 5.394432 2.943755 3.836164 1.098502 1.862617 22 O 3.966033 2.262146 3.323755 1.456899 2.084123 23 O 4.583848 1.407075 2.069214 1.456897 2.084118 21 22 23 21 H 0.000000 22 O 2.082953 0.000000 23 O 2.082956 2.332304 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939370 0.9960359 0.9444979 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3589814242 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000211 0.000000 0.000182 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.476315192610E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-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. 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 -0.000985765 -0.000078995 0.000128342 2 6 -0.006575597 -0.000488122 0.003558569 3 6 -0.006580396 0.000488538 0.003562367 4 6 -0.000987616 0.000078898 0.000130138 5 1 0.000012316 0.000007511 -0.000055632 6 1 0.000012089 -0.000007493 -0.000055453 7 6 0.005781838 0.000025305 -0.003831755 8 1 0.000443736 0.000000608 -0.000283777 9 1 -0.001015979 0.000048635 0.000583360 10 1 -0.001015315 -0.000048600 0.000582956 11 6 -0.002290229 0.000021668 0.001111294 12 1 -0.000144983 -0.000047943 -0.000389629 13 1 0.000252271 0.000010434 0.000306531 14 6 -0.002287546 -0.000021414 0.001108836 15 1 -0.000144745 0.000048889 -0.000389824 16 1 0.000252623 -0.000011389 0.000306112 17 6 0.005781750 -0.000024043 -0.003831917 18 1 0.000443431 -0.000000535 -0.000283541 19 6 0.001671892 -0.000000897 0.000326290 20 1 -0.000042863 0.000000097 -0.000006641 21 1 0.000191127 -0.000000286 0.000207777 22 8 0.003613023 0.000098771 -0.001390682 23 8 0.003614938 -0.000099636 -0.001393721 ------------------------------------------------------------------- Cartesian Forces: Max 0.006580396 RMS 0.001943061 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 = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003885419 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.38069 # 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 -2.057866 -0.729563 -0.672965 2 6 0 -1.393230 -1.417358 0.270281 3 6 0 -1.392102 1.417433 0.272195 4 6 0 -2.057264 0.731447 -0.671997 5 1 0 -2.570660 -1.221975 -1.495281 6 1 0 -2.569601 1.225373 -1.493689 7 6 0 0.859083 -0.671778 -1.171280 8 1 0 0.372201 -1.449094 -1.718465 9 1 0 -1.296677 2.501858 0.237948 10 1 0 -1.298718 -2.501816 0.234580 11 6 0 -0.766898 0.770357 1.472338 12 1 0 0.272054 1.148813 1.584117 13 1 0 -1.312432 1.131108 2.370958 14 6 0 -0.767383 -0.772409 1.471231 15 1 0 0.271360 -1.151680 1.582228 16 1 0 -1.312943 -1.134102 2.369453 17 6 0 0.859492 0.673295 -1.170365 18 1 0 0.373140 1.451652 -1.716539 19 6 0 2.386673 -0.000767 0.394857 20 1 0 2.209029 -0.001467 1.476839 21 1 0 3.438346 -0.000851 0.077496 22 8 0 1.731642 -1.166185 -0.184267 23 8 0 1.732311 1.165831 -0.182641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343322 0.000000 3 C 2.438475 2.834791 0.000000 4 C 1.461010 2.438481 1.343323 0.000000 5 H 1.087029 2.131133 3.388134 2.181108 0.000000 6 H 2.181109 3.388136 2.131136 1.087028 2.447349 7 C 2.959772 2.776130 3.393560 3.274660 3.488672 8 H 2.741536 2.659485 3.910558 3.428141 2.960038 9 H 3.442565 3.920538 1.089155 2.130927 4.300472 10 H 2.130921 1.089154 3.920541 3.442566 2.499650 11 C 2.918679 2.573583 1.499977 2.502945 4.003713 12 H 3.748499 3.329349 2.136050 3.269551 4.815014 13 H 3.644617 3.303641 2.119701 3.158176 4.697653 14 C 2.502950 1.499975 2.573590 2.918699 3.500588 15 H 3.269460 2.136036 3.329208 3.748358 4.189640 16 H 3.158301 2.119718 3.303798 3.644819 4.065187 17 C 3.275119 3.394267 2.775680 2.959598 3.932374 18 H 3.428781 3.911360 2.659382 2.741646 3.982863 19 C 4.628749 4.038553 4.038004 4.628487 5.444183 20 H 4.833029 4.054232 4.053712 4.832795 5.759216 21 H 5.594870 5.038629 5.038121 5.594616 6.330318 22 O 3.845756 3.167732 4.079365 4.265524 4.497964 23 O 4.265956 4.080074 3.167354 3.845651 5.093152 6 7 8 9 10 6 H 0.000000 7 C 3.931794 0.000000 8 H 3.982147 1.068029 0.000000 9 H 2.499664 4.087198 4.714099 0.000000 10 H 4.300464 3.159364 2.777513 5.003676 0.000000 11 C 3.500585 3.422321 4.050276 2.191456 3.538643 12 H 4.189720 3.354306 4.203118 2.470591 4.197102 13 H 4.065078 4.529163 5.120430 2.535535 4.214550 14 C 4.003733 3.104575 3.454087 3.538639 2.191454 15 H 4.814842 2.856139 3.315599 4.196924 2.470661 16 H 4.697891 4.179501 4.432833 4.214711 2.535454 17 C 3.488268 1.345073 2.245530 3.158490 4.088162 18 H 2.959829 2.245530 2.900747 2.776912 4.715070 19 C 5.443774 2.288356 3.259123 4.455875 4.456796 20 H 5.758861 3.046999 3.959739 4.482350 4.483217 21 H 6.329904 2.943159 3.837204 5.358148 5.359037 22 O 5.092625 1.407122 2.069271 4.775304 3.338027 23 O 4.497648 2.262021 3.323625 3.337159 4.776279 11 12 13 14 15 11 C 0.000000 12 H 1.111370 0.000000 13 H 1.111425 1.769188 0.000000 14 C 1.542767 2.187297 2.174847 0.000000 15 H 2.187300 2.300494 2.888184 1.111375 0.000000 16 H 2.174844 2.888022 2.265210 1.111422 1.769195 17 C 3.104585 2.856287 4.179451 3.422692 3.354579 18 H 3.454387 3.316061 4.433005 4.050818 4.203518 19 C 3.420615 2.684676 4.343902 3.420831 2.684957 20 H 3.074389 2.255332 3.805635 3.074640 2.255805 21 H 4.497158 3.690128 5.395479 4.497328 3.690315 22 O 3.568927 3.258343 4.590546 3.023387 2.291973 23 O 3.023475 2.292177 3.973982 3.569389 3.258833 16 17 18 19 20 16 H 0.000000 17 C 4.529511 0.000000 18 H 5.120970 1.068029 0.000000 19 C 4.344034 2.288353 3.259116 0.000000 20 H 3.805773 3.047005 3.959761 1.096468 0.000000 21 H 5.395561 2.943147 3.837163 1.098515 1.862628 22 O 3.973917 2.262017 3.323621 1.456931 2.084164 23 O 4.590909 1.407125 2.069271 1.456930 2.084159 21 22 23 21 H 0.000000 22 O 2.083113 0.000000 23 O 2.083117 2.332016 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7891175 0.9883169 0.9386020 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8547818040 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.488458434363E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.10D-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. 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 -0.001001399 -0.000064473 0.000175626 2 6 -0.005847947 -0.000349834 0.003118303 3 6 -0.005852107 0.000350147 0.003121413 4 6 -0.001003074 0.000064416 0.000177192 5 1 -0.000000721 0.000005247 -0.000041570 6 1 -0.000000940 -0.000005231 -0.000041401 7 6 0.005127386 0.000018029 -0.003279543 8 1 0.000408012 0.000001011 -0.000256699 9 1 -0.000895365 0.000024510 0.000508623 10 1 -0.000894765 -0.000024493 0.000508290 11 6 -0.002222947 0.000018972 0.001048799 12 1 -0.000153774 -0.000042841 -0.000327519 13 1 0.000195308 0.000009741 0.000261328 14 6 -0.002220501 -0.000018735 0.001046672 15 1 -0.000153554 0.000043686 -0.000327720 16 1 0.000195660 -0.000010552 0.000260976 17 6 0.005127145 -0.000017072 -0.003279522 18 1 0.000407739 -0.000000950 -0.000256491 19 6 0.001580548 -0.000000796 0.000270861 20 1 -0.000050777 0.000000088 -0.000013406 21 1 0.000180831 -0.000000263 0.000203777 22 8 0.003536771 0.000072849 -0.001437718 23 8 0.003538470 -0.000073454 -0.001440274 ------------------------------------------------------------------- Cartesian Forces: Max 0.005852107 RMS 0.001749914 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 = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004080921 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 4.63840 # 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 -2.060656 -0.729649 -0.672518 2 6 0 -1.408054 -1.418138 0.278191 3 6 0 -1.406936 1.418214 0.280114 4 6 0 -2.060057 0.731532 -0.671546 5 1 0 -2.570963 -1.221866 -1.496541 6 1 0 -2.569911 1.225263 -1.494943 7 6 0 0.872095 -0.671717 -1.179482 8 1 0 0.384576 -1.449014 -1.726108 9 1 0 -1.323398 2.503841 0.253106 10 1 0 -1.325422 -2.503797 0.249727 11 6 0 -0.772811 0.770342 1.475036 12 1 0 0.268045 1.147799 1.574652 13 1 0 -1.307550 1.131700 2.379607 14 6 0 -0.773290 -0.772393 1.473924 15 1 0 0.267359 -1.150641 1.572755 16 1 0 -1.308051 -1.134720 2.378092 17 6 0 0.872504 0.673237 -1.178567 18 1 0 0.385507 1.451574 -1.724176 19 6 0 2.390821 -0.000769 0.395525 20 1 0 2.207279 -0.001464 1.476538 21 1 0 3.444213 -0.000860 0.083897 22 8 0 1.738714 -1.166073 -0.187193 23 8 0 1.739385 1.165718 -0.185571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343039 0.000000 3 C 2.438887 2.836353 0.000000 4 C 1.461182 2.438892 1.343040 0.000000 5 H 1.087063 2.130858 3.388433 2.181147 0.000000 6 H 2.181148 3.388435 2.130861 1.087062 2.447130 7 C 2.976810 2.807318 3.419388 3.290080 3.501120 8 H 2.758024 2.689181 3.931340 3.441383 2.973132 9 H 3.443224 3.922973 1.089172 2.130429 4.300997 10 H 2.130424 1.089171 3.922976 3.443224 2.498835 11 C 2.918991 2.573989 1.499897 2.503263 4.004062 12 H 3.741313 3.327784 2.134131 3.261709 4.807026 13 H 3.653390 3.305711 2.121283 3.167955 4.707442 14 C 2.503268 1.499896 2.573995 2.919008 3.501045 15 H 3.261615 2.134117 3.327642 3.741167 4.181115 16 H 3.168077 2.121299 3.305868 3.653588 4.076189 17 C 3.290532 3.420079 2.806882 2.976640 3.943347 18 H 3.442010 3.932122 2.689078 2.758129 3.992469 19 C 4.635475 4.056372 4.055834 4.635216 5.448880 20 H 4.833627 4.063696 4.063184 4.833395 5.758487 21 H 5.604184 5.058747 5.058252 5.603935 6.338059 22 O 3.855024 3.190966 4.097807 4.273894 4.504533 23 O 4.274324 4.098507 3.190603 3.854926 5.098853 6 7 8 9 10 6 H 0.000000 7 C 3.942773 0.000000 8 H 3.991766 1.068019 0.000000 9 H 2.498846 4.117848 4.739149 0.000000 10 H 4.300991 3.198161 2.817905 5.007640 0.000000 11 C 3.501043 3.439727 4.063547 2.191182 3.539315 12 H 4.181197 3.355707 4.201432 2.473464 4.198656 13 H 4.076083 4.546459 5.136174 2.530816 4.213497 14 C 4.004079 3.123779 3.469680 3.539312 2.191180 15 H 4.806849 2.858301 3.314403 4.198478 2.473537 16 H 4.707676 4.198064 4.450644 4.213660 2.530734 17 C 3.500721 1.344955 2.245401 3.197310 4.118792 18 H 2.972921 2.245401 2.900588 2.817316 4.740098 19 C 5.448476 2.288525 3.259411 4.482051 4.482953 20 H 5.758133 3.047359 3.959114 4.498779 4.499634 21 H 6.337650 2.943122 3.838574 5.388161 5.389027 22 O 5.098328 1.407144 2.069301 4.799861 3.371844 23 O 4.504224 2.261906 3.323490 3.371002 4.800819 11 12 13 14 15 11 C 0.000000 12 H 1.111656 0.000000 13 H 1.111204 1.769382 0.000000 14 C 1.542736 2.186701 2.175148 0.000000 15 H 2.186705 2.298441 2.887981 1.111661 0.000000 16 H 2.175144 2.887817 2.266421 1.111202 1.769389 17 C 3.123797 2.858460 4.198028 3.440087 3.355966 18 H 3.469977 3.314867 4.450820 4.064073 4.201814 19 C 3.430529 2.686210 4.347071 3.430736 2.686479 20 H 3.078412 2.256337 3.801792 3.078657 2.256802 21 H 4.507030 3.691858 5.397429 4.507192 3.692033 22 O 3.580568 3.258982 4.598690 3.037179 2.294023 23 O 3.037280 2.294242 3.983103 3.581025 3.259462 16 17 18 19 20 16 H 0.000000 17 C 4.546796 0.000000 18 H 5.136697 1.068018 0.000000 19 C 4.347191 2.288523 3.259405 0.000000 20 H 3.801922 3.047364 3.959134 1.096483 0.000000 21 H 5.397499 2.943112 3.838538 1.098521 1.862648 22 O 3.983019 2.261903 3.323486 1.456962 2.084194 23 O 4.599049 1.407147 2.069301 1.456961 2.084189 21 22 23 21 H 0.000000 22 O 2.083253 0.000000 23 O 2.083256 2.331792 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7845867 0.9804496 0.9325220 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3445605301 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000267 0.000000 0.000194 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499319379820E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-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. 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 -0.001021249 -0.000053260 0.000222106 2 6 -0.005174516 -0.000245676 0.002711691 3 6 -0.005178119 0.000245919 0.002714238 4 6 -0.001022756 0.000053235 0.000223455 5 1 -0.000013074 0.000003774 -0.000029093 6 1 -0.000013278 -0.000003760 -0.000028939 7 6 0.004536499 0.000012845 -0.002794741 8 1 0.000371281 0.000001190 -0.000228612 9 1 -0.000781246 0.000006822 0.000438102 10 1 -0.000780706 -0.000006819 0.000437829 11 6 -0.002145332 0.000017128 0.000981618 12 1 -0.000158476 -0.000038119 -0.000270562 13 1 0.000143771 0.000008848 0.000221472 14 6 -0.002143108 -0.000016898 0.000979773 15 1 -0.000158273 0.000038868 -0.000270760 16 1 0.000144111 -0.000009530 0.000221172 17 6 0.004536192 -0.000012144 -0.002794632 18 1 0.000371044 -0.000001141 -0.000228437 19 6 0.001493776 -0.000000706 0.000221761 20 1 -0.000055327 0.000000082 -0.000019512 21 1 0.000169890 -0.000000243 0.000197578 22 8 0.003438724 0.000050379 -0.001451703 23 8 0.003440173 -0.000050793 -0.001453804 ------------------------------------------------------------------- Cartesian Forces: Max 0.005178119 RMS 0.001574632 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 = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004213133 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.89611 # 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 -2.063841 -0.729717 -0.671879 2 6 0 -1.422703 -1.418744 0.285874 3 6 0 -1.421596 1.418820 0.287803 4 6 0 -2.063247 0.731600 -0.670904 5 1 0 -2.571735 -1.221782 -1.497520 6 1 0 -2.570690 1.225181 -1.495917 7 6 0 0.884980 -0.671668 -1.187296 8 1 0 0.397129 -1.448924 -1.733675 9 1 0 -1.349392 2.505421 0.267658 10 1 0 -1.351399 -2.505375 0.264268 11 6 0 -0.779184 0.770327 1.477856 12 1 0 0.263354 1.146796 1.565970 13 1 0 -1.303760 1.132294 2.387857 14 6 0 -0.779657 -0.772377 1.476739 15 1 0 0.262675 -1.149615 1.564066 16 1 0 -1.304249 -1.135338 2.386331 17 6 0 0.885388 0.673189 -1.186381 18 1 0 0.398052 1.451485 -1.731737 19 6 0 2.395212 -0.000771 0.396132 20 1 0 2.205206 -0.001462 1.476053 21 1 0 3.450441 -0.000868 0.090791 22 8 0 1.746384 -1.165994 -0.190469 23 8 0 1.747059 1.165637 -0.188852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342798 0.000000 3 C 2.439197 2.837566 0.000000 4 C 1.461318 2.439201 1.342799 0.000000 5 H 1.087091 2.130625 3.388655 2.181182 0.000000 6 H 2.181183 3.388656 2.130627 1.087090 2.446964 7 C 2.994090 2.837914 3.444757 3.305733 3.513936 8 H 2.775075 2.718691 3.951973 3.455086 2.986891 9 H 3.443731 3.924892 1.089183 2.130006 4.301397 10 H 2.130002 1.089183 3.924894 3.443732 2.498145 11 C 2.919219 2.574290 1.499821 2.503496 4.004323 12 H 3.734315 3.326174 2.132314 3.254085 4.799256 13 H 3.661529 3.307609 2.122783 3.177010 4.716523 14 C 2.503499 1.499820 2.574296 2.919233 3.501389 15 H 3.253988 2.132300 3.326030 3.734163 4.172816 16 H 3.177131 2.122798 3.307766 3.661724 4.086355 17 C 3.306178 3.445433 2.837492 2.993924 3.954672 18 H 3.455699 3.952735 2.718589 2.775174 4.002605 19 C 4.642754 4.074222 4.073696 4.642499 5.454113 20 H 4.834121 4.072707 4.072202 4.833890 5.757645 21 H 5.614285 5.078973 5.078491 5.614040 6.346650 22 O 3.865218 3.214639 4.116565 4.283104 4.511945 23 O 4.283532 4.117255 3.214292 3.865126 5.105327 6 7 8 9 10 6 H 0.000000 7 C 3.954104 0.000000 8 H 4.001914 1.068015 0.000000 9 H 2.498155 4.147674 4.763666 0.000000 10 H 4.301392 3.235879 2.857484 5.010798 0.000000 11 C 3.501387 3.457142 4.077096 2.190951 3.539838 12 H 4.172900 3.357634 4.200395 2.476372 4.200025 13 H 4.086249 4.563615 5.151964 2.526420 4.212427 14 C 4.004337 3.142967 3.485584 3.539835 2.190949 15 H 4.799073 2.861065 3.314025 4.199847 2.476448 16 H 4.716754 4.216459 4.468498 4.212592 2.526337 17 C 3.513543 1.344857 2.245282 3.235050 4.148599 18 H 2.986679 2.245282 2.900409 2.856908 4.764594 19 C 5.453713 2.288700 3.259687 4.507723 4.508605 20 H 5.757294 3.047228 3.958111 4.514404 4.515246 21 H 6.346247 2.943649 3.840346 5.417671 5.418516 22 O 5.104806 1.407139 2.069305 4.824209 3.405435 23 O 4.511643 2.261805 3.323360 3.404619 4.825152 11 12 13 14 15 11 C 0.000000 12 H 1.111925 0.000000 13 H 1.110991 1.769620 0.000000 14 C 1.542704 2.186106 2.175452 0.000000 15 H 2.186110 2.296412 2.887812 1.111930 0.000000 16 H 2.175449 2.887647 2.267632 1.110989 1.769625 17 C 3.142992 2.861235 4.216435 3.457491 3.357878 18 H 3.485878 3.314491 4.468679 4.077606 4.200757 19 C 3.441149 2.688913 4.351230 3.441348 2.689168 20 H 3.082570 2.257736 3.798635 3.082809 2.258191 21 H 4.517567 3.694700 5.400277 4.517721 3.694863 22 O 3.593208 3.260898 4.607958 3.052114 2.297837 23 O 3.052227 2.298072 3.993499 3.593659 3.261366 16 17 18 19 20 16 H 0.000000 17 C 4.563941 0.000000 18 H 5.152472 1.068014 0.000000 19 C 4.351338 2.288698 3.259681 0.000000 20 H 3.798757 3.047233 3.958128 1.096509 0.000000 21 H 5.400333 2.943640 3.840314 1.098518 1.862676 22 O 3.993395 2.261802 3.323357 1.456990 2.084214 23 O 4.608311 1.407141 2.069305 1.456989 2.084209 21 22 23 21 H 0.000000 22 O 2.083371 0.000000 23 O 2.083373 2.331632 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803483 0.9724389 0.9262507 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8280450162 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000296 0.000000 0.000201 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.509014771918E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-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. 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 -0.001043725 -0.000044166 0.000264579 2 6 -0.004554404 -0.000168758 0.002338817 3 6 -0.004557534 0.000168959 0.002340906 4 6 -0.001045056 0.000044163 0.000265740 5 1 -0.000024945 0.000002826 -0.000018020 6 1 -0.000025131 -0.000002812 -0.000017887 7 6 0.004005537 0.000009115 -0.002371135 8 1 0.000334798 0.000001219 -0.000200719 9 1 -0.000674851 -0.000005198 0.000372659 10 1 -0.000674369 0.000005188 0.000372433 11 6 -0.002056683 0.000015634 0.000910851 12 1 -0.000159391 -0.000033688 -0.000219088 13 1 0.000098100 0.000007884 0.000186652 14 6 -0.002054670 -0.000015396 0.000909247 15 1 -0.000159205 0.000034342 -0.000219279 16 1 0.000098426 -0.000008454 0.000186398 17 6 0.004005222 -0.000008624 -0.002370994 18 1 0.000334598 -0.000001181 -0.000200576 19 6 0.001411774 -0.000000623 0.000178056 20 1 -0.000056619 0.000000077 -0.000024931 21 1 0.000158457 -0.000000223 0.000189178 22 8 0.003319240 0.000032079 -0.001435593 23 8 0.003320431 -0.000032363 -0.001437293 ------------------------------------------------------------------- Cartesian Forces: Max 0.004557534 RMS 0.001415641 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 = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004267166 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 5.15381 # 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 -2.067488 -0.729771 -0.671022 2 6 0 -1.437129 -1.419205 0.293284 3 6 0 -1.436032 1.419282 0.295220 4 6 0 -2.066898 0.731654 -0.670044 5 1 0 -2.573066 -1.221716 -1.498186 6 1 0 -2.572028 1.225115 -1.496578 7 6 0 0.897736 -0.671627 -1.194719 8 1 0 0.409773 -1.448829 -1.741075 9 1 0 -1.374471 2.506641 0.281477 10 1 0 -1.376461 -2.506595 0.278076 11 6 0 -0.786014 0.770313 1.480782 12 1 0 0.257995 1.145807 1.558159 13 1 0 -1.301144 1.132878 2.395681 14 6 0 -0.786480 -0.772362 1.479660 15 1 0 0.257324 -1.148602 1.556247 16 1 0 -1.301621 -1.135943 2.394147 17 6 0 0.898143 0.673150 -1.193803 18 1 0 0.410689 1.451391 -1.739132 19 6 0 2.399867 -0.000773 0.396671 20 1 0 2.202880 -0.001459 1.475375 21 1 0 3.457028 -0.000877 0.098130 22 8 0 1.754658 -1.165945 -0.194073 23 8 0 1.755335 1.165588 -0.192459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342593 0.000000 3 C 2.439424 2.838488 0.000000 4 C 1.461426 2.439427 1.342594 0.000000 5 H 1.087115 2.130427 3.388808 2.181211 0.000000 6 H 2.181212 3.388810 2.130429 1.087115 2.446832 7 C 3.011676 2.867861 3.469624 3.321677 3.527203 8 H 2.792647 2.747825 3.972348 3.469224 3.001317 9 H 3.444110 3.926364 1.089187 2.129654 4.301683 10 H 2.129650 1.089187 3.926366 3.444110 2.497576 11 C 2.919364 2.574508 1.499748 2.503640 4.004496 12 H 3.727587 3.324551 2.130617 3.246773 4.791797 13 H 3.668980 3.309334 2.124185 3.185283 4.724839 14 C 2.503643 1.499746 2.574513 2.919377 3.501625 15 H 3.246674 2.130604 3.324405 3.727431 4.164854 16 H 3.185402 2.124200 3.309492 3.669174 4.095630 17 C 3.322116 3.470285 2.867451 3.011515 3.966417 18 H 3.469825 3.973093 2.747725 2.792742 4.013272 19 C 4.650663 4.092088 4.091573 4.650411 5.459968 20 H 4.834615 4.081300 4.080802 4.834386 5.756801 21 H 5.625225 5.099267 5.098797 5.624985 6.356156 22 O 3.876406 3.238698 4.135614 4.293218 4.520290 23 O 4.293644 4.136295 3.238366 3.876320 5.112651 6 7 8 9 10 6 H 0.000000 7 C 3.965856 0.000000 8 H 4.012592 1.068015 0.000000 9 H 2.497585 4.176538 4.787482 0.000000 10 H 4.301679 3.272340 2.895941 5.013238 0.000000 11 C 3.501623 3.474552 4.090827 2.190765 3.540234 12 H 4.164941 3.360159 4.200014 2.479260 4.201202 13 H 4.095526 4.580643 5.167708 2.522393 4.211376 14 C 4.004509 3.162125 3.501680 3.540231 2.190764 15 H 4.791608 2.864515 3.314470 4.201023 2.479338 16 H 4.725069 4.234704 4.486293 4.211544 2.522309 17 C 3.526816 1.344777 2.245174 3.271532 4.177443 18 H 3.001105 2.245174 2.900221 2.895377 4.788391 19 C 5.459573 2.288879 3.259954 4.532773 4.533637 20 H 5.756452 3.046626 3.956724 4.529172 4.530001 21 H 6.355759 2.944714 3.842526 5.446526 5.447350 22 O 5.112133 1.407110 2.069289 4.848246 3.438629 23 O 4.519993 2.261716 3.323240 3.437837 4.849173 11 12 13 14 15 11 C 0.000000 12 H 1.112177 0.000000 13 H 1.110789 1.769894 0.000000 14 C 1.542675 2.185512 2.175756 0.000000 15 H 2.185516 2.294410 2.887667 1.112182 0.000000 16 H 2.175752 2.887501 2.268822 1.110787 1.769900 17 C 3.162157 2.864697 4.234692 3.474891 3.360388 18 H 3.501972 3.314939 4.486480 4.091321 4.200357 19 C 3.452493 2.692827 4.356454 3.452683 2.693069 20 H 3.086931 2.259569 3.796297 3.087164 2.260014 21 H 4.528782 3.698700 5.404104 4.528927 3.698849 22 O 3.606833 3.264125 4.618370 3.068171 2.303460 23 O 3.068295 2.303710 4.005197 3.607278 3.264580 16 17 18 19 20 16 H 0.000000 17 C 4.580957 0.000000 18 H 5.168200 1.068014 0.000000 19 C 4.356551 2.288877 3.259949 0.000000 20 H 3.796409 3.046629 3.956738 1.096543 0.000000 21 H 5.404147 2.944707 3.842499 1.098506 1.862711 22 O 4.005074 2.261714 3.323238 1.457017 2.084224 23 O 4.618718 1.407112 2.069288 1.457016 2.084219 21 22 23 21 H 0.000000 22 O 2.083467 0.000000 23 O 2.083469 2.331534 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7764073 0.9642923 0.9197849 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3051577518 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000326 0.000000 0.000209 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517654975221E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.19D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-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. 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 -0.001066711 -0.000036398 0.000300602 2 6 -0.003986938 -0.000113162 0.001999713 3 6 -0.003989660 0.000113334 0.002001439 4 6 -0.001067871 0.000036417 0.000301579 5 1 -0.000036320 0.000002200 -0.000008288 6 1 -0.000036483 -0.000002189 -0.000008174 7 6 0.003530306 0.000006419 -0.002002403 8 1 0.000299504 0.000001149 -0.000173894 9 1 -0.000577057 -0.000012436 0.000312898 10 1 -0.000576632 0.000012422 0.000312713 11 6 -0.001956867 0.000014171 0.000837340 12 1 -0.000156931 -0.000029474 -0.000173352 13 1 0.000058596 0.000006918 0.000156485 14 6 -0.001955040 -0.000013927 0.000835943 15 1 -0.000156761 0.000030044 -0.000173533 16 1 0.000058901 -0.000007388 0.000156267 17 6 0.003530007 -0.000006104 -0.002002270 18 1 0.000299340 -0.000001123 -0.000173783 19 6 0.001334616 -0.000000545 0.000138856 20 1 -0.000054865 0.000000071 -0.000029610 21 1 0.000146737 -0.000000201 0.000178654 22 8 0.003179590 0.000018040 -0.001392920 23 8 0.003180539 -0.000018238 -0.001394263 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989660 RMS 0.001271422 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 = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004233835 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 5.41150 # 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 -2.071662 -0.729814 -0.669925 2 6 0 -1.451281 -1.419548 0.300376 3 6 0 -1.450192 1.419625 0.302318 4 6 0 -2.071076 0.731697 -0.668944 5 1 0 -2.575057 -1.221661 -1.498506 6 1 0 -2.574026 1.225061 -1.496893 7 6 0 0.910362 -0.671593 -1.201746 8 1 0 0.422434 -1.448734 -1.748229 9 1 0 -1.398461 2.507553 0.294446 10 1 0 -1.400435 -2.507506 0.291035 11 6 0 -0.793286 0.770301 1.483794 12 1 0 0.251999 1.144834 1.551287 13 1 0 -1.299762 1.133440 2.403059 14 6 0 -0.793746 -0.772350 1.482667 15 1 0 0.251336 -1.147606 1.549366 16 1 0 -1.300225 -1.136526 2.401516 17 6 0 0.910768 0.673117 -1.200830 18 1 0 0.423343 1.451296 -1.746281 19 6 0 2.404812 -0.000775 0.397133 20 1 0 2.200397 -0.001456 1.474497 21 1 0 3.463973 -0.000885 0.105840 22 8 0 1.763525 -1.165925 -0.197970 23 8 0 1.764205 1.165567 -0.196360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342419 0.000000 3 C 2.439583 2.839174 0.000000 4 C 1.461511 2.439586 1.342420 0.000000 5 H 1.087137 2.130260 3.388905 2.181233 0.000000 6 H 2.181234 3.388906 2.130262 1.087136 2.446723 7 C 3.029635 2.897095 3.493940 3.337975 3.541015 8 H 2.810711 2.776408 3.992362 3.483781 3.016434 9 H 3.444380 3.927461 1.089186 2.129365 4.301871 10 H 2.129362 1.089186 3.927462 3.444380 2.497117 11 C 2.919434 2.574660 1.499677 2.503701 4.004589 12 H 3.721221 3.322950 2.129058 3.239874 4.784744 13 H 3.675700 3.310888 2.125475 3.192730 4.732345 14 C 2.503703 1.499676 2.574665 2.919445 3.501762 15 H 3.239772 2.129045 3.322801 3.721059 4.157344 16 H 3.192848 2.125490 3.311047 3.675893 4.103975 17 C 3.338407 3.494587 2.896698 3.029477 3.978665 18 H 3.484369 3.993089 2.776309 2.810801 4.024487 19 C 4.659284 4.109955 4.109451 4.659036 5.466544 20 H 4.835239 4.089534 4.089044 4.835012 5.756093 21 H 5.637056 5.119587 5.119129 5.636820 6.366640 22 O 3.888649 3.263074 4.154917 4.304295 4.529657 23 O 4.304719 4.155588 3.262756 3.888568 5.120902 6 7 8 9 10 6 H 0.000000 7 C 3.978111 0.000000 8 H 4.023819 1.068019 0.000000 9 H 2.497125 4.204310 4.810445 0.000000 10 H 4.301867 3.307378 2.932993 5.015061 0.000000 11 C 3.501762 3.491934 4.104639 2.190623 3.540526 12 H 4.157433 3.363338 4.200291 2.482070 4.202185 13 H 4.103872 4.597544 5.183316 2.518765 4.210376 14 C 4.004600 3.181227 3.517851 3.540524 2.190622 15 H 4.784549 2.868714 3.315733 4.202005 2.482150 16 H 4.732574 4.252805 4.503933 4.210548 2.518681 17 C 3.540633 1.344711 2.245076 3.306591 4.205197 18 H 3.016222 2.245076 2.900031 2.932441 4.811334 19 C 5.466154 2.289059 3.260213 4.557098 4.557945 20 H 5.755746 3.045579 3.954962 4.543064 4.543881 21 H 6.366249 2.946279 3.845101 5.474587 5.475391 22 O 5.120387 1.407059 2.069253 4.871865 3.471255 23 O 4.529367 2.261638 3.323133 3.470486 4.872778 11 12 13 14 15 11 C 0.000000 12 H 1.112407 0.000000 13 H 1.110601 1.770200 0.000000 14 C 1.542652 2.184922 2.176053 0.000000 15 H 2.184927 2.292442 2.887536 1.112413 0.000000 16 H 2.176050 2.887368 2.269967 1.110599 1.770204 17 C 3.181265 2.868909 4.252805 3.492262 3.363549 18 H 3.518142 3.316207 4.504125 4.105120 4.200615 19 C 3.464567 2.697980 4.362803 3.464749 2.698207 20 H 3.091575 2.261887 3.794908 3.091801 2.262323 21 H 4.540676 3.703886 5.408981 4.540813 3.704022 22 O 3.621407 3.268673 4.629920 3.085300 2.310895 23 O 3.085435 2.311161 4.018196 3.621845 3.269114 16 17 18 19 20 16 H 0.000000 17 C 4.597847 0.000000 18 H 5.183795 1.068018 0.000000 19 C 4.362887 2.289057 3.260208 0.000000 20 H 3.795010 3.045581 3.954974 1.096586 0.000000 21 H 5.409010 2.946273 3.845077 1.098487 1.862753 22 O 4.018054 2.261636 3.323131 1.457042 2.084225 23 O 4.630262 1.407061 2.069252 1.457041 2.084220 21 22 23 21 H 0.000000 22 O 2.083541 0.000000 23 O 2.083543 2.331493 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727705 0.9560210 0.9131253 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7760679532 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000356 0.000000 0.000217 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525343421796E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.00D-07 Max=9.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.81D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.91D-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. 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 -0.001087727 -0.000029480 0.000328501 2 6 -0.003471557 -0.000073966 0.001694260 3 6 -0.003473925 0.000074123 0.001695693 4 6 -0.001088720 0.000029520 0.000329317 5 1 -0.000047042 0.000001765 0.000000120 6 1 -0.000047179 -0.000001754 0.000000214 7 6 0.003106306 0.000004451 -0.001682390 8 1 0.000266069 0.000001022 -0.000148749 9 1 -0.000488464 -0.000015847 0.000259219 10 1 -0.000488092 0.000015830 0.000259066 11 6 -0.001846437 0.000012581 0.000761782 12 1 -0.000151592 -0.000025448 -0.000133524 13 1 0.000025415 0.000005989 0.000130533 14 6 -0.001844780 -0.000012326 0.000760564 15 1 -0.000151437 0.000025940 -0.000133697 16 1 0.000025698 -0.000006375 0.000130348 17 6 0.003106049 -0.000004281 -0.001682282 18 1 0.000265936 -0.000001008 -0.000148663 19 6 0.001262312 -0.000000480 0.000103368 20 1 -0.000050380 0.000000065 -0.000033466 21 1 0.000134991 -0.000000178 0.000166167 22 8 0.003021916 0.000007963 -0.001327663 23 8 0.003022638 -0.000008107 -0.001328716 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473925 RMS 0.001140573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004112530 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.66919 # 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 -2.076428 -0.729847 -0.668574 2 6 0 -1.465109 -1.419796 0.307108 3 6 0 -1.464030 1.419874 0.309055 4 6 0 -2.075847 0.731731 -0.667590 5 1 0 -2.577811 -1.221613 -1.498447 6 1 0 -2.576786 1.225013 -1.496830 7 6 0 0.922854 -0.671566 -1.208369 8 1 0 0.435045 -1.448640 -1.755065 9 1 0 -1.421213 2.508208 0.306468 10 1 0 -1.423170 -2.508160 0.303048 11 6 0 -0.800972 0.770293 1.486864 12 1 0 0.245411 1.143886 1.545398 13 1 0 -1.299640 1.133971 2.409968 14 6 0 -0.801425 -0.772340 1.485732 15 1 0 0.244757 -1.146635 1.543468 16 1 0 -1.300090 -1.137077 2.408417 17 6 0 0.923260 0.673090 -1.207453 18 1 0 0.435948 1.451203 -1.753113 19 6 0 2.410075 -0.000777 0.397505 20 1 0 2.197880 -0.001454 1.473414 21 1 0 3.471271 -0.000894 0.113820 22 8 0 1.772966 -1.165929 -0.202119 23 8 0 1.773647 1.165571 -0.200512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342272 0.000000 3 C 2.439691 2.839671 0.000000 4 C 1.461578 2.439693 1.342273 0.000000 5 H 1.087156 2.130120 3.388956 2.181248 0.000000 6 H 2.181249 3.388958 2.130122 1.087156 2.446627 7 C 3.048027 2.925558 3.517658 3.354682 3.555468 8 H 2.829244 2.804278 4.011914 3.498742 3.032276 9 H 3.444563 3.928250 1.089179 2.129133 4.301977 10 H 2.129130 1.089179 3.928251 3.444564 2.496755 11 C 2.919438 2.574761 1.499611 2.503690 4.004614 12 H 3.715303 3.321401 2.127652 3.233484 4.778196 13 H 3.681663 3.312270 2.126641 3.199322 4.739010 14 C 2.503692 1.499610 2.574765 2.919447 3.501817 15 H 3.233379 2.127639 3.321249 3.715136 4.150393 16 H 3.199439 2.126656 3.312430 3.681855 4.111364 17 C 3.355108 3.518291 2.925173 3.047873 3.991500 18 H 3.499319 4.012626 2.804182 2.829331 4.036278 19 C 4.668702 4.127813 4.127319 4.668457 5.473946 20 H 4.836153 4.097493 4.097010 4.835927 5.755690 21 H 5.649821 5.139893 5.139445 5.649589 6.378162 22 O 3.901996 3.287688 4.174424 4.316379 4.540135 23 O 4.316800 4.175086 3.287383 3.901920 5.130153 6 7 8 9 10 6 H 0.000000 7 C 3.990953 0.000000 8 H 4.035621 1.068026 0.000000 9 H 2.496762 4.230880 4.832418 0.000000 10 H 4.301974 3.340852 2.968397 5.016370 0.000000 11 C 3.501816 3.509247 4.118435 2.190521 3.540735 12 H 4.150485 3.367199 4.201215 2.484745 4.202979 13 H 4.111261 4.614305 5.198704 2.515556 4.209453 14 C 4.004623 3.200230 3.533978 3.540734 2.190520 15 H 4.777995 2.873694 3.317791 4.202797 2.484828 16 H 4.739238 4.270753 4.521322 4.209628 2.515472 17 C 3.555092 1.344657 2.244989 3.340085 4.231749 18 H 3.032064 2.244988 2.899844 2.967858 4.833289 19 C 5.473560 2.289239 3.260462 4.580618 4.581447 20 H 5.755345 3.044125 3.952848 4.556094 4.556900 21 H 6.377777 2.948290 3.848034 5.501737 5.502522 22 O 5.129641 1.406991 2.069202 4.894969 3.503151 23 O 4.539850 2.261569 3.323039 3.502404 4.895867 11 12 13 14 15 11 C 0.000000 12 H 1.112616 0.000000 13 H 1.110430 1.770526 0.000000 14 C 1.542634 2.184341 2.176340 0.000000 15 H 2.184346 2.290522 2.887412 1.112621 0.000000 16 H 2.176336 2.887242 2.271048 1.110427 1.770530 17 C 3.200275 2.873902 4.270765 3.509565 3.367393 18 H 3.534269 3.318271 4.521520 4.118901 4.201519 19 C 3.477366 2.704382 4.370314 3.477539 2.704593 20 H 3.096592 2.264756 3.794597 3.096812 2.265180 21 H 4.553245 3.710271 5.414962 4.553372 3.710393 22 O 3.636863 3.274520 4.642569 3.103423 2.320101 23 O 3.103569 2.320383 4.032456 3.637294 3.274946 16 17 18 19 20 16 H 0.000000 17 C 4.614597 0.000000 18 H 5.199168 1.068025 0.000000 19 C 4.370385 2.289238 3.260458 0.000000 20 H 3.794689 3.044127 3.952858 1.096634 0.000000 21 H 5.414977 2.948284 3.848014 1.098460 1.862799 22 O 4.032295 2.261568 3.323037 1.457064 2.084218 23 O 4.642904 1.406992 2.069201 1.457063 2.084214 21 22 23 21 H 0.000000 22 O 2.083594 0.000000 23 O 2.083596 2.331500 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694464 0.9476399 0.9062777 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2412326402 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000384 0.000000 0.000224 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.532176329587E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-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. 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 -0.001104150 -0.000023186 0.000347416 2 6 -0.003007675 -0.000047151 0.001422087 3 6 -0.003009727 0.000047303 0.001423260 4 6 -0.001104990 0.000023247 0.000348100 5 1 -0.000056860 0.000001438 0.000007198 6 1 -0.000056973 -0.000001425 0.000007274 7 6 0.002728975 0.000002991 -0.001405302 8 1 0.000234932 0.000000867 -0.000125653 9 1 -0.000409430 -0.000016395 0.000211811 10 1 -0.000409103 0.000016381 0.000211684 11 6 -0.001726633 0.000010848 0.000684857 12 1 -0.000143938 -0.000021618 -0.000099693 13 1 -0.000001438 0.000005115 0.000108327 14 6 -0.001725136 -0.000010586 0.000683781 15 1 -0.000143796 0.000022040 -0.000099858 16 1 -0.000001169 -0.000005430 0.000108168 17 6 0.002728735 -0.000002957 -0.001405247 18 1 0.000234831 -0.000000861 -0.000125590 19 6 0.001194836 -0.000000433 0.000070980 20 1 -0.000043561 0.000000063 -0.000036397 21 1 0.000123515 -0.000000157 0.000151973 22 8 0.002849105 0.000001322 -0.001244190 23 8 0.002849649 -0.000001413 -0.001244985 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009727 RMS 0.001021840 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003915895 at pt 47 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.92688 # 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 -2.081845 -0.729873 -0.666962 2 6 0 -1.478575 -1.419972 0.313440 3 6 0 -1.477505 1.420050 0.315393 4 6 0 -2.081268 0.731757 -0.665975 5 1 0 -2.581430 -1.221569 -1.497984 6 1 0 -2.580411 1.224971 -1.496363 7 6 0 0.935209 -0.671544 -1.214580 8 1 0 0.447550 -1.448552 -1.761520 9 1 0 -1.442611 2.508658 0.317468 10 1 0 -1.444552 -2.508609 0.314040 11 6 0 -0.809028 0.770288 1.489956 12 1 0 0.238292 1.142969 1.540501 13 1 0 -1.300767 1.134462 2.416392 14 6 0 -0.809474 -0.772334 1.488819 15 1 0 0.237646 -1.145697 1.538562 16 1 0 -1.301203 -1.137586 2.414834 17 6 0 0.935613 0.673068 -1.213663 18 1 0 0.448447 1.451114 -1.759565 19 6 0 2.415687 -0.000779 0.397773 20 1 0 2.195478 -0.001451 1.472123 21 1 0 3.478916 -0.000903 0.121940 22 8 0 1.782946 -1.165952 -0.206467 23 8 0 1.783629 1.165594 -0.204862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342148 0.000000 3 C 2.439758 2.840023 0.000000 4 C 1.461630 2.439760 1.342148 0.000000 5 H 1.087174 2.130002 3.388973 2.181257 0.000000 6 H 2.181258 3.388975 2.130004 1.087174 2.446541 7 C 3.066905 2.953192 3.540731 3.371847 3.570658 8 H 2.848227 2.831296 4.030916 3.514098 3.048884 9 H 3.444678 3.928797 1.089169 2.128949 4.302020 10 H 2.128946 1.089169 3.928798 3.444679 2.496476 11 C 2.919391 2.574825 1.499550 2.503622 4.004584 12 H 3.709914 3.319936 2.126411 3.227691 4.772239 13 H 3.686856 3.313481 2.127673 3.205050 4.744821 14 C 2.503623 1.499549 2.574829 2.919399 3.501805 15 H 3.227582 2.126398 3.319781 3.709741 4.144100 16 H 3.205168 2.127688 3.313644 3.687049 4.117788 17 C 3.372266 3.541351 2.952819 3.066754 4.005007 18 H 3.514664 4.031613 2.831203 2.848310 4.048681 19 C 4.678999 4.145660 4.145177 4.678758 5.482281 20 H 4.837539 4.105291 4.104814 4.837315 5.755786 21 H 5.663553 5.160150 5.159714 5.663325 6.390773 22 O 3.916482 3.312454 4.194078 4.329503 4.551801 23 O 4.329922 4.194731 3.312162 3.916411 5.140472 6 7 8 9 10 6 H 0.000000 7 C 4.004467 0.000000 8 H 4.048034 1.068034 0.000000 9 H 2.496483 4.256158 4.853289 0.000000 10 H 4.302017 3.372648 3.001953 5.017269 0.000000 11 C 3.501804 3.526437 4.132110 2.190454 3.540881 12 H 4.144195 3.371739 4.202750 2.487238 4.203593 13 H 4.117685 4.630897 5.213782 2.512771 4.208626 14 C 4.004592 3.219075 3.549941 3.540881 2.190453 15 H 4.772031 2.879446 3.320591 4.203409 2.487323 16 H 4.745050 4.288517 4.538366 4.208804 2.512686 17 C 3.570286 1.344612 2.244911 3.371899 4.257010 18 H 3.048672 2.244910 2.899667 3.001427 4.854142 19 C 5.481898 2.289415 3.260699 4.603280 4.604093 20 H 5.755444 3.042314 3.950418 4.568322 4.569116 21 H 6.390392 2.950677 3.851271 5.527889 5.528656 22 O 5.139964 1.406908 2.069140 4.917467 3.534176 23 O 4.551521 2.261509 3.322958 3.533451 4.918352 11 12 13 14 15 11 C 0.000000 12 H 1.112800 0.000000 13 H 1.110277 1.770864 0.000000 14 C 1.542622 2.183774 2.176610 0.000000 15 H 2.183778 2.288667 2.887287 1.112805 0.000000 16 H 2.176607 2.887114 2.272048 1.110274 1.770868 17 C 3.219127 2.879667 4.288541 3.526744 3.371915 18 H 3.550233 3.321077 4.538572 4.132564 4.203035 19 C 3.490873 2.712017 4.378998 3.491037 2.712212 20 H 3.102089 2.268248 3.795481 3.102301 2.268660 21 H 4.566472 3.717850 5.422079 4.566591 3.717957 22 O 3.653109 3.281611 4.656241 3.122430 2.330984 23 O 3.122586 2.331281 4.047894 3.653533 3.282020 16 17 18 19 20 16 H 0.000000 17 C 4.631177 0.000000 18 H 5.214235 1.068033 0.000000 19 C 4.379056 2.289414 3.260695 0.000000 20 H 3.795561 3.042316 3.950426 1.096686 0.000000 21 H 5.422080 2.950672 3.851254 1.098427 1.862850 22 O 4.047715 2.261507 3.322956 1.457084 2.084205 23 O 4.656568 1.406909 2.069138 1.457083 2.084201 21 22 23 21 H 0.000000 22 O 2.083628 0.000000 23 O 2.083629 2.331546 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664455 0.9391677 0.8992520 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7014192157 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000410 0.000000 0.000230 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538242584612E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.74D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-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. 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 -0.001113512 -0.000017486 0.000357220 2 6 -0.002594455 -0.000029482 0.001182419 3 6 -0.002596220 0.000029635 0.001183411 4 6 -0.001114221 0.000017568 0.000357766 5 1 -0.000065502 0.000001167 0.000012960 6 1 -0.000065594 -0.000001157 0.000013021 7 6 0.002393783 0.000001921 -0.001165875 8 1 0.000206337 0.000000698 -0.000104791 9 1 -0.000340079 -0.000015013 0.000170691 10 1 -0.000339803 0.000015000 0.000170585 11 6 -0.001599312 0.000009048 0.000607252 12 1 -0.000134561 -0.000018029 -0.000071818 13 1 -0.000022112 0.000004300 0.000089393 14 6 -0.001597936 -0.000008774 0.000606311 15 1 -0.000134429 0.000018390 -0.000071977 16 1 -0.000021864 -0.000004556 0.000089259 17 6 0.002393611 -0.000001972 -0.001165837 18 1 0.000206255 -0.000000704 -0.000104747 19 6 0.001132110 -0.000000359 0.000041245 20 1 -0.000034880 0.000000053 -0.000038293 21 1 0.000112616 -0.000000136 0.000136406 22 8 0.002664698 -0.000002578 -0.001146989 23 8 0.002665071 0.000002467 -0.001147611 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665071 RMS 0.000914127 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003669888 at pt 47 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 6.18457 # 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 -2.087963 -0.729892 -0.665091 2 6 0 -1.491651 -1.420093 0.319343 3 6 0 -1.490590 1.420172 0.321301 4 6 0 -2.087390 0.731777 -0.664102 5 1 0 -2.586006 -1.221529 -1.497095 6 1 0 -2.584992 1.224932 -1.495471 7 6 0 0.947419 -0.671526 -1.220365 8 1 0 0.459897 -1.448469 -1.767538 9 1 0 -1.462584 2.508952 0.327400 10 1 0 -1.464510 -2.508902 0.323964 11 6 0 -0.817397 0.770286 1.493028 12 1 0 0.230716 1.142093 1.536564 13 1 0 -1.303086 1.134906 2.422317 14 6 0 -0.817836 -0.772330 1.491886 15 1 0 0.230080 -1.144801 1.534614 16 1 0 -1.303507 -1.138046 2.420751 17 6 0 0.947822 0.673050 -1.219448 18 1 0 0.460790 1.451031 -1.765580 19 6 0 2.421683 -0.000781 0.397918 20 1 0 2.193367 -0.001448 1.470630 21 1 0 3.486906 -0.000911 0.130047 22 8 0 1.793424 -1.165990 -0.210953 23 8 0 1.794108 1.165631 -0.209351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.439796 2.840267 0.000000 4 C 1.461670 2.439798 1.342042 0.000000 5 H 1.087191 2.129903 3.388966 2.181262 0.000000 6 H 2.181262 3.388967 2.129904 1.087191 2.446462 7 C 3.086305 2.979952 3.563120 3.389506 3.586666 8 H 2.867636 2.857345 4.049291 3.529833 3.066295 9 H 3.444743 3.929161 1.089157 2.128805 4.302017 10 H 2.128802 1.089157 3.929162 3.444743 2.496265 11 C 2.919307 2.574862 1.499495 2.503512 4.004515 12 H 3.705116 3.318580 2.125343 3.222561 4.766940 13 H 3.691286 3.314525 2.128568 3.209926 4.749786 14 C 2.503513 1.499494 2.574866 2.919313 3.501744 15 H 3.222449 2.125330 3.318421 3.704938 4.138537 16 H 3.210045 2.128583 3.314690 3.691480 4.123263 17 C 3.389919 3.563727 2.979589 3.086158 4.019261 18 H 3.530389 4.049973 2.857256 2.867717 4.061727 19 C 4.690256 4.163508 4.163034 4.690017 5.491653 20 H 4.839600 4.113073 4.112603 4.839378 5.756596 21 H 5.678276 5.180341 5.179915 5.678052 6.404511 22 O 3.932122 3.337288 4.213819 4.343682 4.564718 23 O 4.344098 4.214463 3.337008 3.932054 5.151914 6 7 8 9 10 6 H 0.000000 7 C 4.018726 0.000000 8 H 4.061089 1.068043 0.000000 9 H 2.496270 4.280085 4.872975 0.000000 10 H 4.302015 3.402690 3.033520 5.017856 0.000000 11 C 3.501745 3.543430 4.145558 2.190414 3.540980 12 H 4.138635 3.376912 4.204834 2.489507 4.204040 13 H 4.123160 4.647268 5.228463 2.510403 4.207907 14 C 4.004522 3.237683 3.565615 3.540980 2.190414 15 H 4.766726 2.885909 3.324040 4.203854 2.489595 16 H 4.750017 4.306046 4.554967 4.208090 2.510316 17 C 3.586298 1.344576 2.244842 3.401960 4.280921 18 H 3.066083 2.244842 2.899501 3.033007 4.873812 19 C 5.491273 2.289584 3.260921 4.625069 4.625866 20 H 5.756255 3.040205 3.947724 4.579854 4.580637 21 H 6.404134 2.953359 3.854742 5.553000 5.553750 22 O 5.151409 1.406816 2.069069 4.939292 3.564222 23 O 4.564442 2.261455 3.322888 3.563517 4.940163 11 12 13 14 15 11 C 0.000000 12 H 1.112958 0.000000 13 H 1.110144 1.771203 0.000000 14 C 1.542617 2.183225 2.176860 0.000000 15 H 2.183230 2.286895 2.887157 1.112963 0.000000 16 H 2.176856 2.886981 2.272952 1.110142 1.771207 17 C 3.237743 2.886146 4.306083 3.543727 3.377069 18 H 3.565908 3.324535 4.555182 4.145999 4.205098 19 C 3.505060 2.720848 4.388836 3.505215 2.721026 20 H 3.108179 2.272451 3.797657 3.108384 2.272850 21 H 4.580337 3.726596 5.430341 4.580447 3.726688 22 O 3.670027 3.289850 4.670825 3.142181 2.343394 23 O 3.142347 2.343708 4.064386 3.670442 3.290242 16 17 18 19 20 16 H 0.000000 17 C 4.647537 0.000000 18 H 5.228904 1.068042 0.000000 19 C 4.388879 2.289582 3.260918 0.000000 20 H 3.797724 3.040205 3.947730 1.096740 0.000000 21 H 5.430327 2.953355 3.854726 1.098387 1.862902 22 O 4.064188 2.261453 3.322886 1.457101 2.084186 23 O 4.671143 1.406816 2.069067 1.457101 2.084182 21 22 23 21 H 0.000000 22 O 2.083644 0.000000 23 O 2.083645 2.331621 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7637802 0.9306264 0.8920627 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1577023116 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000433 0.000000 0.000233 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543623720760E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.78D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-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. 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 -0.001113807 -0.000012444 0.000358368 2 6 -0.002230601 -0.000018356 0.000974074 3 6 -0.002232115 0.000018515 0.000974897 4 6 -0.001114391 0.000012548 0.000358807 5 1 -0.000072717 0.000000931 0.000017454 6 1 -0.000072790 -0.000000921 0.000017501 7 6 0.002096481 0.000001108 -0.000959305 8 1 0.000180364 0.000000537 -0.000086203 9 1 -0.000280306 -0.000012542 0.000135691 10 1 -0.000280073 0.000012532 0.000135602 11 6 -0.001466749 0.000007288 0.000529794 12 1 -0.000124044 -0.000014743 -0.000049719 13 1 -0.000036938 0.000003543 0.000073278 14 6 -0.001465488 -0.000007010 0.000528955 15 1 -0.000123921 0.000015052 -0.000049875 16 1 -0.000036702 -0.000003751 0.000073165 17 6 0.002096333 -0.000001240 -0.000959278 18 1 0.000180301 -0.000000550 -0.000086173 19 6 0.001073979 -0.000000309 0.000013904 20 1 -0.000024854 0.000000048 -0.000039067 21 1 0.000102585 -0.000000117 0.000119868 22 8 0.002472602 -0.000004385 -0.001040622 23 8 0.002472851 0.000004266 -0.001041114 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472851 RMS 0.000816486 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 = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003411202 at pt 47 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 6.44226 # 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 -2.094818 -0.729907 -0.662971 2 6 0 -1.504324 -1.420176 0.324794 3 6 0 -1.503271 1.420256 0.326757 4 6 0 -2.094248 0.731792 -0.661979 5 1 0 -2.591614 -1.221493 -1.495771 6 1 0 -2.590605 1.224896 -1.494143 7 6 0 0.959473 -0.671512 -1.225707 8 1 0 0.472043 -1.448394 -1.773069 9 1 0 -1.481116 2.509133 0.336249 10 1 0 -1.483027 -2.509082 0.332806 11 6 0 -0.826010 0.770286 1.496027 12 1 0 0.222770 1.141268 1.533504 13 1 0 -1.306493 1.135297 2.427734 14 6 0 -0.826442 -0.772329 1.494880 15 1 0 0.222144 -1.143955 1.531544 16 1 0 -1.306897 -1.138452 2.426161 17 6 0 0.959876 0.673035 -1.224790 18 1 0 0.472932 1.450954 -1.771109 19 6 0 2.428102 -0.000783 0.397919 20 1 0 2.191743 -0.001446 1.468943 21 1 0 3.495240 -0.000920 0.137966 22 8 0 1.804345 -1.166037 -0.215513 23 8 0 1.805030 1.165677 -0.213913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341952 0.000000 3 C 2.439814 2.840433 0.000000 4 C 1.461699 2.439816 1.341952 0.000000 5 H 1.087207 2.129820 3.388944 2.181262 0.000000 6 H 2.181263 3.388945 2.129821 1.087207 2.446390 7 C 3.106249 3.005803 3.584795 3.407678 3.603559 8 H 2.887442 2.882335 4.066976 3.545925 3.084538 9 H 3.444772 3.929395 1.089144 2.128693 4.301985 10 H 2.128691 1.089144 3.929395 3.444772 2.496106 11 C 2.919200 2.574883 1.499445 2.503378 4.004423 12 H 3.700947 3.317352 2.124451 3.218135 4.762342 13 H 3.694983 3.315409 2.129325 3.213985 4.753934 14 C 2.503378 1.499444 2.574886 2.919204 3.501654 15 H 3.218019 2.124437 3.317190 3.700763 4.133749 16 H 3.214104 2.129340 3.315577 3.695179 4.127826 17 C 3.408085 3.585391 3.005450 3.106104 4.034321 18 H 3.546473 4.067646 2.882250 2.887521 4.075442 19 C 4.702544 4.181387 4.180923 4.702308 5.502159 20 H 4.842553 4.121017 4.120553 4.842333 5.758346 21 H 5.694003 5.200464 5.200048 5.693782 6.419399 22 O 3.948911 3.362113 4.233591 4.358912 4.578929 23 O 4.359324 4.234225 3.361843 3.948847 5.164516 6 7 8 9 10 6 H 0.000000 7 C 4.033792 0.000000 8 H 4.074812 1.068053 0.000000 9 H 2.496110 4.302637 4.891429 0.000000 10 H 4.301984 3.430953 3.063017 5.018217 0.000000 11 C 3.501654 3.560137 4.158663 2.190397 3.541047 12 H 4.133851 3.382625 4.207364 2.491526 4.204340 13 H 4.127722 4.663346 5.242652 2.508431 4.207302 14 C 4.004428 3.255957 3.580869 3.541047 2.190396 15 H 4.762121 2.892972 3.328002 4.204150 2.491617 16 H 4.754167 4.323264 4.571021 4.207489 2.508344 17 C 3.603195 1.344548 2.244783 3.430239 4.303458 18 H 3.084326 2.244783 2.899349 3.062516 4.892251 19 C 5.501782 2.289741 3.261125 4.646016 4.646799 20 H 5.758007 3.037864 3.944828 4.590849 4.591621 21 H 6.419027 2.956249 3.858362 5.577078 5.577812 22 O 5.164013 1.406718 2.068994 4.960400 3.593221 23 O 4.578657 2.261406 3.322829 3.592535 4.961258 11 12 13 14 15 11 C 0.000000 12 H 1.113091 0.000000 13 H 1.110033 1.771533 0.000000 14 C 1.542615 2.182702 2.177085 0.000000 15 H 2.182707 2.285224 2.887019 1.113096 0.000000 16 H 2.177082 2.886839 2.273750 1.110031 1.771536 17 C 3.256024 2.893226 4.323314 3.560423 3.382762 18 H 3.581165 3.328507 4.571244 4.159092 4.207608 19 C 3.519892 2.730810 4.399776 3.520037 2.730970 20 H 3.114986 2.277459 3.801200 3.115184 2.277843 21 H 4.594811 3.736466 5.439730 4.594912 3.736542 22 O 3.687476 3.299105 4.686171 3.162513 2.357128 23 O 3.162689 2.357458 4.081764 3.687883 3.299477 16 17 18 19 20 16 H 0.000000 17 C 4.663603 0.000000 18 H 5.243081 1.068053 0.000000 19 C 4.399805 2.289739 3.261122 0.000000 20 H 3.801255 3.037864 3.944834 1.096794 0.000000 21 H 5.439700 2.956246 3.858348 1.098343 1.862955 22 O 4.081548 2.261405 3.322827 1.457117 2.084164 23 O 4.686480 1.406718 2.068992 1.457116 2.084161 21 22 23 21 H 0.000000 22 O 2.083644 0.000000 23 O 2.083645 2.331714 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614651 0.9220403 0.8847274 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6114332209 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000452 0.000000 0.000234 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548393992318E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.61D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.76D-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. 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 -0.001103740 -0.000008189 0.000351833 2 6 -0.001914140 -0.000011706 0.000795316 3 6 -0.001915425 0.000011872 0.000795998 4 6 -0.001104218 0.000008312 0.000352176 5 1 -0.000078311 0.000000725 0.000020755 6 1 -0.000078365 -0.000000715 0.000020790 7 6 0.001833042 0.000000488 -0.000781325 8 1 0.000156973 0.000000389 -0.000069812 9 1 -0.000229756 -0.000009684 0.000106479 10 1 -0.000229562 0.000009678 0.000106404 11 6 -0.001331508 0.000005696 0.000453377 12 1 -0.000112917 -0.000011818 -0.000033056 13 1 -0.000046409 0.000002846 0.000059571 14 6 -0.001330343 -0.000005414 0.000452625 15 1 -0.000112803 0.000012083 -0.000033209 16 1 -0.000046183 -0.000003018 0.000059475 17 6 0.001832918 -0.000000689 -0.000781321 18 1 0.000156925 -0.000000409 -0.000069792 19 6 0.001020198 -0.000000268 -0.000011159 20 1 -0.000014024 0.000000043 -0.000038679 21 1 0.000093657 -0.000000100 0.000102809 22 8 0.002276915 -0.000004767 -0.000929434 23 8 0.002277074 0.000004641 -0.000929821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277074 RMS 0.000728092 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 = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003175147 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 6.69994 # 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 -2.102432 -0.729917 -0.660618 2 6 0 -1.516602 -1.420233 0.329784 3 6 0 -1.515558 1.420314 0.331751 4 6 0 -2.101864 0.731803 -0.659625 5 1 0 -2.598311 -1.221460 -1.494011 6 1 0 -2.597306 1.224864 -1.492381 7 6 0 0.971360 -0.671502 -1.230587 8 1 0 0.483947 -1.448327 -1.778065 9 1 0 -1.498248 2.509238 0.344035 10 1 0 -1.500145 -2.509186 0.340585 11 6 0 -0.834788 0.770289 1.498896 12 1 0 0.214550 1.140499 1.531192 13 1 0 -1.310836 1.135633 2.432639 14 6 0 -0.835212 -0.772329 1.497744 15 1 0 0.213935 -1.143167 1.529219 16 1 0 -1.311223 -1.138802 2.431060 17 6 0 0.971762 0.673023 -1.229670 18 1 0 0.484832 1.450885 -1.776104 19 6 0 2.434989 -0.000784 0.397754 20 1 0 2.190819 -0.001443 1.467077 21 1 0 3.503925 -0.000927 0.145506 22 8 0 1.815651 -1.166088 -0.220078 23 8 0 1.816337 1.165728 -0.218479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341875 0.000000 3 C 2.439818 2.840548 0.000000 4 C 1.461721 2.439820 1.341875 0.000000 5 H 1.087223 2.129750 3.388914 2.181261 0.000000 6 H 2.181261 3.388915 2.129751 1.087223 2.446325 7 C 3.126735 3.030728 3.605740 3.426364 3.621381 8 H 2.907603 2.906203 4.083925 3.562344 3.103622 9 H 3.444778 3.929540 1.089131 2.128605 4.301937 10 H 2.128604 1.089131 3.929540 3.444778 2.495987 11 C 2.919082 2.574893 1.499402 2.503232 4.004318 12 H 3.697417 3.316266 2.123730 3.214419 4.758455 13 H 3.697991 3.316141 2.129949 3.217281 4.757316 14 C 2.503232 1.499401 2.574896 2.919085 3.501547 15 H 3.214299 2.123716 3.316099 3.697226 4.129744 16 H 3.217402 2.129964 3.316312 3.698191 4.131539 17 C 3.426766 3.606324 3.030386 3.126593 4.050230 18 H 3.562883 4.084583 2.906122 2.907680 4.089838 19 C 4.715927 4.199348 4.198892 4.715694 5.513885 20 H 4.846624 4.129330 4.128872 4.846405 5.761272 21 H 5.710735 5.220544 5.220136 5.710517 6.435449 22 O 3.966824 3.386864 4.253345 4.375171 4.594457 23 O 4.375581 4.253971 3.386605 3.966762 5.178298 6 7 8 9 10 6 H 0.000000 7 C 4.049706 0.000000 8 H 4.089215 1.068064 0.000000 9 H 2.495991 4.323830 4.908638 0.000000 10 H 4.301936 3.457457 3.090425 5.018426 0.000000 11 C 3.501548 3.576452 4.171305 2.190394 3.541093 12 H 4.129848 3.388737 4.210199 2.493284 4.204513 13 H 4.131433 4.679036 5.256246 2.506826 4.206808 14 C 4.004322 3.273784 3.595564 3.541093 2.190394 15 H 4.758226 2.900464 3.332290 4.204319 2.493378 16 H 4.757554 4.340071 4.586412 4.207000 2.506737 17 C 3.621020 1.344525 2.244733 3.456759 4.324637 18 H 3.103410 2.244732 2.899212 3.089936 4.909447 19 C 5.513511 2.289883 3.261308 4.666203 4.666972 20 H 5.760934 3.035367 3.941806 4.601517 4.602279 21 H 6.435080 2.959254 3.862041 5.600185 5.600905 22 O 5.177798 1.406617 2.068918 4.980781 3.621155 23 O 4.594188 2.261363 3.322778 3.620486 4.981627 11 12 13 14 15 11 C 0.000000 12 H 1.113198 0.000000 13 H 1.109943 1.771844 0.000000 14 C 1.542618 2.182208 2.177284 0.000000 15 H 2.182213 2.283667 2.886871 1.113204 0.000000 16 H 2.177280 2.886686 2.274436 1.109941 1.771847 17 C 3.273860 2.900736 4.340135 3.576728 3.388852 18 H 3.595863 3.332807 4.586646 4.171723 4.210422 19 C 3.535323 2.741816 4.411735 3.535459 2.741957 20 H 3.122640 2.283370 3.806158 3.122830 2.283739 21 H 4.609867 3.747395 5.450199 4.609958 3.747453 22 O 3.705301 3.309202 4.702101 3.183243 2.371932 23 O 3.183428 2.372279 4.099823 3.705698 3.309553 16 17 18 19 20 16 H 0.000000 17 C 4.679282 0.000000 18 H 5.256664 1.068063 0.000000 19 C 4.411748 2.289882 3.261305 0.000000 20 H 3.806198 3.035367 3.941811 1.096846 0.000000 21 H 5.450152 2.959251 3.862029 1.098296 1.863008 22 O 4.099588 2.261362 3.322777 1.457130 2.084140 23 O 4.702398 1.406617 2.068916 1.457129 2.084137 21 22 23 21 H 0.000000 22 O 2.083631 0.000000 23 O 2.083632 2.331817 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7595172 0.9134352 0.8772661 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0641871713 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000466 0.000000 0.000231 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552620578201E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.49D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-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. 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 -0.001082909 -0.000004792 0.000338889 2 6 -0.001642279 -0.000007926 0.000643912 3 6 -0.001643360 0.000008100 0.000644472 4 6 -0.001083285 0.000004931 0.000339149 5 1 -0.000082188 0.000000555 0.000022987 6 1 -0.000082225 -0.000000544 0.000023010 7 6 0.001599744 0.000000017 -0.000628160 8 1 0.000136051 0.000000261 -0.000055478 9 1 -0.000187819 -0.000006944 0.000082571 10 1 -0.000187660 0.000006944 0.000082509 11 6 -0.001196223 0.000004360 0.000378977 12 1 -0.000101628 -0.000009296 -0.000021324 13 1 -0.000051173 0.000002208 0.000047921 14 6 -0.001195134 -0.000004077 0.000378291 15 1 -0.000101520 0.000009527 -0.000021478 16 1 -0.000050955 -0.000002350 0.000047839 17 6 0.001599646 -0.000000269 -0.000628171 18 1 0.000136013 -0.000000286 -0.000055466 19 6 0.000970392 -0.000000228 -0.000033930 20 1 -0.000002927 0.000000037 -0.000037152 21 1 0.000085976 -0.000000083 0.000085696 22 8 0.002081685 -0.000004307 -0.000817373 23 8 0.002081777 0.000004162 -0.000817692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081777 RMS 0.000648226 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002978424 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 6.95763 # 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 -2.110808 -0.729924 -0.658059 2 6 0 -1.528512 -1.420273 0.334313 3 6 0 -1.527475 1.420356 0.336285 4 6 0 -2.110244 0.731811 -0.657064 5 1 0 -2.606131 -1.221430 -1.491825 6 1 0 -2.605129 1.224836 -1.490193 7 6 0 0.983063 -0.671494 -1.234981 8 1 0 0.495568 -1.448268 -1.782481 9 1 0 -1.514077 2.509296 0.350808 10 1 0 -1.515962 -2.509242 0.347352 11 6 0 -0.843645 0.770292 1.501569 12 1 0 0.206159 1.139792 1.529451 13 1 0 -1.315922 1.135914 2.437033 14 6 0 -0.844061 -0.772330 1.500412 15 1 0 0.205556 -1.142440 1.527463 16 1 0 -1.316289 -1.139097 2.435449 17 6 0 0.983464 0.673013 -1.234065 18 1 0 0.496450 1.450823 -1.780518 19 6 0 2.442388 -0.000786 0.397399 20 1 0 2.190814 -0.001441 1.465053 21 1 0 3.512974 -0.000935 0.152469 22 8 0 1.827282 -1.166140 -0.224579 23 8 0 1.827969 1.165779 -0.222982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341810 0.000000 3 C 2.439816 2.840630 0.000000 4 C 1.461736 2.439817 1.341810 0.000000 5 H 1.087239 2.129691 3.388881 2.181257 0.000000 6 H 2.181258 3.388883 2.129691 1.087239 2.446267 7 C 3.147744 3.054728 3.625950 3.445548 3.640153 8 H 2.928060 2.928908 4.100106 3.579045 3.123536 9 H 3.444771 3.929630 1.089120 2.128537 4.301883 10 H 2.128536 1.089119 3.929630 3.444771 2.495896 11 C 2.918962 2.574899 1.499364 2.503087 4.004213 12 H 3.694506 3.315323 2.123170 3.211388 4.755255 13 H 3.700378 3.316733 2.130448 3.219889 4.760004 14 C 2.503087 1.499363 2.574901 2.918966 3.501437 15 H 3.211264 2.123155 3.315151 3.694307 4.126491 16 H 3.220012 2.130463 3.316910 3.700581 4.134484 17 C 3.445945 3.626524 3.054396 3.147604 4.067008 18 H 3.579576 4.100753 2.928832 2.928136 4.104911 19 C 4.730458 4.217460 4.217012 4.730227 5.526906 20 H 4.852035 4.138242 4.137789 4.851818 5.765604 21 H 5.728465 5.240627 5.240228 5.728249 6.452656 22 O 3.985818 3.411495 4.273047 4.392422 4.611304 23 O 4.392829 4.273664 3.411245 3.985759 5.193262 6 7 8 9 10 6 H 0.000000 7 C 4.066487 0.000000 8 H 4.104294 1.068075 0.000000 9 H 2.495900 4.343715 4.924622 0.000000 10 H 4.301882 3.482273 3.115783 5.018539 0.000000 11 C 3.501438 3.592258 4.183357 2.190402 3.541126 12 H 4.126599 3.395058 4.213158 2.494785 4.204582 13 H 4.134376 4.694225 5.269135 2.505550 4.206418 14 C 4.004216 3.291037 3.609554 3.541127 2.190402 15 H 4.755018 2.908162 3.336670 4.204383 2.494882 16 H 4.760247 4.356344 4.601016 4.206616 2.505458 17 C 3.639795 1.344508 2.244691 3.481590 4.344509 18 H 3.123323 2.244690 2.899092 3.115307 4.925419 19 C 5.526534 2.290010 3.261470 4.685755 4.686512 20 H 5.765267 3.032791 3.938736 4.612110 4.612864 21 H 6.452289 2.962283 3.865688 5.622441 5.623148 22 O 5.192765 1.406519 2.068845 5.000458 3.648056 23 O 4.611037 2.261323 3.322735 3.647402 5.001294 11 12 13 14 15 11 C 0.000000 12 H 1.113282 0.000000 13 H 1.109873 1.772131 0.000000 14 C 1.542623 2.181746 2.177455 0.000000 15 H 2.181751 2.282233 2.886713 1.113287 0.000000 16 H 2.177451 2.886523 2.275012 1.109871 1.772134 17 C 3.291121 2.908454 4.356422 3.592523 3.395151 18 H 3.609857 3.337200 4.601260 4.183764 4.213357 19 C 3.551305 2.753758 4.424600 3.551431 2.753877 20 H 3.131270 2.290287 3.812547 3.131451 2.290639 21 H 4.625472 3.759304 5.461675 4.625555 3.759343 22 O 3.723333 3.319937 4.718407 3.204177 2.387512 23 O 3.204373 2.387879 4.118327 3.723721 3.320265 16 17 18 19 20 16 H 0.000000 17 C 4.694458 0.000000 18 H 5.269544 1.068074 0.000000 19 C 4.424596 2.290008 3.261467 0.000000 20 H 3.812571 3.032790 3.938740 1.096894 0.000000 21 H 5.461611 2.962280 3.865677 1.098247 1.863058 22 O 4.118072 2.261322 3.322734 1.457141 2.084115 23 O 4.718693 1.406518 2.068843 1.457140 2.084112 21 22 23 21 H 0.000000 22 O 2.083609 0.000000 23 O 2.083610 2.331920 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7579556 0.9048374 0.8697001 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5177042008 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000475 0.000000 0.000224 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556363972246E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-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. 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 -0.001051834 -0.000002284 0.000320980 2 6 -0.001411343 -0.000005835 0.000517198 3 6 -0.001412238 0.000006017 0.000517653 4 6 -0.001052122 0.000002437 0.000321167 5 1 -0.000084366 0.000000420 0.000024303 6 1 -0.000084389 -0.000000409 0.000024316 7 6 0.001393224 -0.000000344 -0.000496458 8 1 0.000117410 0.000000159 -0.000043007 9 1 -0.000153681 -0.000004639 0.000063382 10 1 -0.000153555 0.000004643 0.000063332 11 6 -0.001063424 0.000003317 0.000307561 12 1 -0.000090521 -0.000007196 -0.000013879 13 1 -0.000052004 0.000001652 0.000038028 14 6 -0.001062399 -0.000003035 0.000306926 15 1 -0.000090419 0.000007400 -0.000014036 16 1 -0.000051790 -0.000001773 0.000037958 17 6 0.001393137 0.000000049 -0.000496480 18 1 0.000117381 -0.000000188 -0.000043001 19 6 0.000924060 -0.000000192 -0.000054292 20 1 0.000007940 0.000000031 -0.000034597 21 1 0.000079576 -0.000000068 0.000068996 22 8 0.001890654 -0.000003461 -0.000707889 23 8 0.001890705 0.000003297 -0.000708163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890705 RMS 0.000576255 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 = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002806943 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 7.21533 # 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 -2.119941 -0.729929 -0.655322 2 6 0 -1.540097 -1.420303 0.338391 3 6 0 -1.539067 1.420387 0.340366 4 6 0 -2.119378 0.731817 -0.654326 5 1 0 -2.615089 -1.221404 -1.489231 6 1 0 -2.614088 1.224810 -1.487598 7 6 0 0.994560 -0.671489 -1.238861 8 1 0 0.506865 -1.448218 -1.786267 9 1 0 -1.528749 2.509326 0.356643 10 1 0 -1.530623 -2.509271 0.353181 11 6 0 -0.852490 0.770297 1.503977 12 1 0 0.197702 1.139147 1.528064 13 1 0 -1.321522 1.136143 2.440923 14 6 0 -0.852897 -0.772332 1.502814 15 1 0 0.197111 -1.141776 1.526060 16 1 0 -1.321867 -1.139339 2.439334 17 6 0 0.994960 0.673005 -1.237944 18 1 0 0.507744 1.450769 -1.784304 19 6 0 2.450349 -0.000788 0.396830 20 1 0 2.191949 -0.001439 1.462895 21 1 0 3.522408 -0.000942 0.158657 22 8 0 1.839178 -1.166189 -0.228949 23 8 0 1.839864 1.165827 -0.227354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341753 0.000000 3 C 2.439809 2.840691 0.000000 4 C 1.461746 2.439810 1.341753 0.000000 5 H 1.087255 2.129641 3.388850 2.181254 0.000000 6 H 2.181254 3.388852 2.129641 1.087255 2.446215 7 C 3.169234 3.077813 3.645431 3.465193 3.659871 8 H 2.948742 2.950424 4.115495 3.595969 3.144244 9 H 3.444757 3.929688 1.089110 2.128483 4.301829 10 H 2.128481 1.089109 3.929688 3.444757 2.495827 11 C 2.918849 2.574902 1.499332 2.502950 4.004113 12 H 3.692166 3.314521 2.122755 3.208988 4.752690 13 H 3.702220 3.317203 2.130836 3.221897 4.762085 14 C 2.502949 1.499331 2.574904 2.918851 3.501332 15 H 3.208859 2.122741 3.314343 3.691959 4.123929 16 H 3.222024 2.130851 3.317385 3.702429 4.136760 17 C 3.465585 3.645996 3.077489 3.169097 4.084653 18 H 3.596494 4.116132 2.950353 2.948815 4.120638 19 C 4.746180 4.235812 4.235371 4.745951 5.541281 20 H 4.859005 4.147993 4.147546 4.858789 5.771566 21 H 5.747181 5.260784 5.260392 5.746967 6.471007 22 O 4.005838 3.435978 4.292672 4.410617 4.629455 23 O 4.411020 4.293282 3.435736 4.005780 5.209397 6 7 8 9 10 6 H 0.000000 7 C 4.084135 0.000000 8 H 4.120028 1.068086 0.000000 9 H 2.495830 4.362374 4.939427 0.000000 10 H 4.301828 3.505508 3.139176 5.018598 0.000000 11 C 3.501333 3.607423 4.194682 2.190417 3.541152 12 H 4.124042 3.401361 4.216021 2.496047 4.204570 13 H 4.136649 4.708777 5.281198 2.504555 4.206118 14 C 4.004115 3.307575 3.622683 3.541153 2.190417 15 H 4.752443 2.915799 3.340863 4.204365 2.496147 16 H 4.762335 4.371938 4.614691 4.206324 2.504461 17 C 3.659515 1.344494 2.244656 3.504839 4.363156 18 H 3.144030 2.244656 2.898988 3.138710 4.940212 19 C 5.540910 2.290119 3.261610 4.704839 4.705585 20 H 5.771229 3.030213 3.935700 4.622913 4.623659 21 H 6.470642 2.965250 3.869217 5.644009 5.644704 22 O 5.208901 1.406424 2.068777 5.019488 3.674003 23 O 4.629188 2.261286 3.322699 3.673363 5.020314 11 12 13 14 15 11 C 0.000000 12 H 1.113344 0.000000 13 H 1.109821 1.772389 0.000000 14 C 1.542629 2.181318 2.177598 0.000000 15 H 2.181324 2.280925 2.886545 1.113349 0.000000 16 H 2.177594 2.886348 2.275483 1.109818 1.772392 17 C 3.307669 2.916112 4.372031 3.607677 3.401428 18 H 3.622992 3.341410 4.614948 4.195077 4.216195 19 C 3.567786 2.766507 4.438237 3.567901 2.766604 20 H 3.140998 2.298304 3.820354 3.141171 2.298638 21 H 4.641598 3.772101 5.474063 4.641670 3.772121 22 O 3.741402 3.331083 4.734868 3.225119 2.403546 23 O 3.225325 2.403935 4.137022 3.741779 3.331386 16 17 18 19 20 16 H 0.000000 17 C 4.708998 0.000000 18 H 5.281596 1.068085 0.000000 19 C 4.438214 2.290118 3.261607 0.000000 20 H 3.820360 3.030213 3.935703 1.096935 0.000000 21 H 5.473979 2.965247 3.869207 1.098197 1.863105 22 O 4.136746 2.261285 3.322697 1.457152 2.084089 23 O 4.735142 1.406424 2.068775 1.457151 2.084086 21 22 23 21 H 0.000000 22 O 2.083580 0.000000 23 O 2.083581 2.332017 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568020 0.8962725 0.8620511 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9738464630 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000478 0.000000 0.000212 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559678570775E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-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. 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 -0.001011879 -0.000000622 0.000299596 2 6 -0.001216923 -0.000004611 0.000412208 3 6 -0.001217650 0.000004802 0.000412569 4 6 -0.001012081 0.000000784 0.000299717 5 1 -0.000084974 0.000000324 0.000024877 6 1 -0.000084984 -0.000000312 0.000024881 7 6 0.001210421 -0.000000629 -0.000383266 8 1 0.000100851 0.000000085 -0.000032194 9 1 -0.000126360 -0.000002893 0.000048257 10 1 -0.000126262 0.000002902 0.000048218 11 6 -0.000935394 0.000002562 0.000240027 12 1 -0.000079847 -0.000005508 -0.000009972 13 1 -0.000049740 0.000001174 0.000029643 14 6 -0.000934420 -0.000002284 0.000239430 15 1 -0.000079751 0.000005692 -0.000010133 16 1 -0.000049529 -0.000001280 0.000029582 17 6 0.001210349 0.000000302 -0.000383298 18 1 0.000100828 -0.000000119 -0.000032192 19 6 0.000880599 -0.000000162 -0.000072076 20 1 0.000018137 0.000000026 -0.000031207 21 1 0.000074370 -0.000000055 0.000053145 22 8 0.001707107 -0.000002552 -0.000603783 23 8 0.001707132 0.000002374 -0.000604029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707132 RMS 0.000511620 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 = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002624792 at pt 47 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 7.47302 # 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 -2.129810 -0.729931 -0.652441 2 6 0 -1.551410 -1.420326 0.342033 3 6 0 -1.550387 1.420413 0.344011 4 6 0 -2.129249 0.731821 -0.651444 5 1 0 -2.625182 -1.221380 -1.486253 6 1 0 -2.624182 1.224788 -1.484620 7 6 0 1.005826 -0.671485 -1.242192 8 1 0 0.517790 -1.448176 -1.789372 9 1 0 -1.542439 2.509342 0.361631 10 1 0 -1.544303 -2.509285 0.358165 11 6 0 -0.861230 0.770302 1.506049 12 1 0 0.189287 1.138564 1.526790 13 1 0 -1.327390 1.136326 2.444315 14 6 0 -0.861627 -0.772334 1.504881 15 1 0 0.188710 -1.141173 1.524767 16 1 0 -1.327710 -1.139534 2.442721 17 6 0 1.006225 0.672999 -1.241276 18 1 0 0.518666 1.450723 -1.787409 19 6 0 2.458920 -0.000789 0.396025 20 1 0 2.194430 -0.001437 1.460633 21 1 0 3.532252 -0.000948 0.163883 22 8 0 1.851280 -1.166233 -0.233127 23 8 0 1.851966 1.165870 -0.231534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341704 0.000000 3 C 2.439800 2.840740 0.000000 4 C 1.461752 2.439802 1.341704 0.000000 5 H 1.087271 2.129599 3.388823 2.181250 0.000000 6 H 2.181250 3.388824 2.129600 1.087271 2.446170 7 C 3.191149 3.099998 3.664192 3.485247 3.680512 8 H 2.969558 2.970732 4.130070 3.613043 3.165690 9 H 3.444741 3.929728 1.089101 2.128438 4.301779 10 H 2.128437 1.089101 3.929728 3.444741 2.495771 11 C 2.918745 2.574904 1.499304 2.502824 4.004022 12 H 3.690330 3.313849 2.122468 3.207141 4.750685 13 H 3.703605 3.317566 2.131129 3.223403 4.763655 14 C 2.502823 1.499303 2.574907 2.918747 3.501235 15 H 3.207007 2.122453 3.313663 3.690113 4.121974 16 H 3.223534 2.131145 3.317755 3.703821 4.138474 17 C 3.485636 3.664748 3.099682 3.191013 4.103146 18 H 3.613562 4.130698 2.970665 2.969629 4.136981 19 C 4.763126 4.254497 4.254064 4.762899 5.557060 20 H 4.867734 4.158826 4.158383 4.867519 5.779365 21 H 5.766866 5.281097 5.280712 5.766654 6.490485 22 O 4.026818 3.460299 4.312210 4.429696 4.648879 23 O 4.430098 4.312813 3.460065 4.026761 5.226676 6 7 8 9 10 6 H 0.000000 7 C 4.102631 0.000000 8 H 4.136375 1.068098 0.000000 9 H 2.495774 4.379905 4.953110 0.000000 10 H 4.301779 3.527294 3.160711 5.018629 0.000000 11 C 3.501237 3.621806 4.205132 2.190434 3.541174 12 H 4.122091 3.407386 4.218539 2.497100 4.204500 13 H 4.138360 4.722543 5.292300 2.503796 4.205895 14 C 4.004024 3.323245 3.634784 3.541175 2.190434 15 H 4.750426 2.923072 3.344558 4.204286 2.497203 16 H 4.763913 4.386690 4.627283 4.206108 2.503698 17 C 3.680156 1.344484 2.244629 3.526636 4.380677 18 H 3.165473 2.244628 2.898899 3.160253 4.953886 19 C 5.556689 2.290212 3.261729 4.723644 4.724381 20 H 5.779028 3.027707 3.932774 4.634221 4.634961 21 H 6.490120 2.968080 3.872552 5.665081 5.665766 22 O 5.226182 1.406336 2.068716 5.037948 3.699107 23 O 4.648613 2.261252 3.322668 3.698479 5.038765 11 12 13 14 15 11 C 0.000000 12 H 1.113388 0.000000 13 H 1.109784 1.772615 0.000000 14 C 1.542636 2.180924 2.177717 0.000000 15 H 2.180931 2.279738 2.886369 1.113394 0.000000 16 H 2.177713 2.886164 2.275861 1.109782 1.772618 17 C 3.323350 2.923411 4.386800 3.622048 3.407425 18 H 3.635100 3.345124 4.627554 4.205516 4.218686 19 C 3.584708 2.779926 4.452489 3.584812 2.779998 20 H 3.151936 2.307504 3.829536 3.152099 2.307818 21 H 4.658209 3.785685 5.487246 4.658270 3.785682 22 O 3.759336 3.342397 4.751253 3.245873 2.419702 23 O 3.246090 2.420114 4.155640 3.759702 3.342673 16 17 18 19 20 16 H 0.000000 17 C 4.722750 0.000000 18 H 5.292688 1.068097 0.000000 19 C 4.452446 2.290211 3.261727 0.000000 20 H 3.829522 3.027706 3.932776 1.096971 0.000000 21 H 5.487141 2.968077 3.872543 1.098149 1.863150 22 O 4.155340 2.261251 3.322667 1.457161 2.084064 23 O 4.751513 1.406336 2.068715 1.457160 2.084062 21 22 23 21 H 0.000000 22 O 2.083549 0.000000 23 O 2.083549 2.332104 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560812 0.8877661 0.8543411 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4345864304 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000475 0.000000 0.000195 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.562613405875E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.27D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-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. 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 -0.000965000 0.000000307 0.000276169 2 6 -0.001054141 -0.000003742 0.000325850 3 6 -0.001054715 0.000003937 0.000326129 4 6 -0.000965125 -0.000000140 0.000276233 5 1 -0.000084230 0.000000269 0.000024897 6 1 -0.000084228 -0.000000257 0.000024893 7 6 0.001048635 -0.000000845 -0.000286018 8 1 0.000086167 0.000000043 -0.000022830 9 1 -0.000104777 -0.000001696 0.000036511 10 1 -0.000104705 0.000001709 0.000036484 11 6 -0.000814050 0.000002064 0.000177147 12 1 -0.000069779 -0.000004199 -0.000008813 13 1 -0.000045230 0.000000776 0.000022546 14 6 -0.000813116 -0.000001791 0.000176577 15 1 -0.000069688 0.000004370 -0.000008980 16 1 -0.000045017 -0.000000871 0.000022493 17 6 0.001048576 0.000000495 -0.000286058 18 1 0.000086149 -0.000000080 -0.000022832 19 6 0.000839334 -0.000000134 -0.000087090 20 1 0.000027308 0.000000021 -0.000027251 21 1 0.000070163 -0.000000043 0.000038524 22 8 0.001533729 -0.000001774 -0.000507175 23 8 0.001533740 0.000001580 -0.000507405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533740 RMS 0.000453823 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002395992 at pt 47 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 7.73071 # 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 -2.140390 -0.729932 -0.649449 2 6 0 -1.562508 -1.420346 0.345255 3 6 0 -1.561490 1.420435 0.347237 4 6 0 -2.139831 0.731824 -0.648452 5 1 0 -2.636398 -1.221360 -1.482917 6 1 0 -2.635396 1.224769 -1.481285 7 6 0 1.016826 -0.671484 -1.244936 8 1 0 0.528287 -1.448141 -1.791738 9 1 0 -1.555333 2.509353 0.365867 10 1 0 -1.557189 -2.509293 0.362398 11 6 0 -0.869771 0.770307 1.507711 12 1 0 0.181021 1.138037 1.525377 13 1 0 -1.333268 1.136467 2.447214 14 6 0 -0.870158 -0.772336 1.506537 15 1 0 0.180458 -1.140625 1.523331 16 1 0 -1.333561 -1.139690 2.445616 17 6 0 1.017225 0.672993 -1.244021 18 1 0 0.529161 1.450683 -1.789775 19 6 0 2.468142 -0.000790 0.394967 20 1 0 2.198443 -0.001435 1.458296 21 1 0 3.542529 -0.000953 0.167981 22 8 0 1.863535 -1.166271 -0.237055 23 8 0 1.864221 1.165906 -0.235464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341662 0.000000 3 C 2.439792 2.840782 0.000000 4 C 1.461756 2.439793 1.341662 0.000000 5 H 1.087287 2.129565 3.388800 2.181247 0.000000 6 H 2.181247 3.388801 2.129566 1.087287 2.446130 7 C 3.213415 3.121292 3.682234 3.505645 3.702032 8 H 2.990399 2.989805 4.143803 3.630179 3.187794 9 H 3.444724 3.929759 1.089095 2.128401 4.301734 10 H 2.128400 1.089095 3.929759 3.444724 2.495726 11 C 2.918653 2.574907 1.499281 2.502713 4.003943 12 H 3.688920 3.313292 2.122288 3.205759 4.749151 13 H 3.704621 3.317842 2.131344 3.224504 4.764811 14 C 2.502712 1.499280 2.574909 2.918654 3.501151 15 H 3.205618 2.122272 3.313097 3.688692 4.120525 16 H 3.224640 2.131361 3.318039 3.704846 4.139737 17 C 3.506030 3.682783 3.120984 3.213279 4.122451 18 H 3.630693 4.144423 2.989742 2.990467 4.153883 19 C 4.781320 4.273611 4.273183 4.781094 5.574277 20 H 4.878399 4.170962 4.170523 4.878184 5.789183 21 H 5.787502 5.301651 5.301273 5.787291 6.511068 22 O 4.048688 3.484452 4.331655 4.449600 4.669540 23 O 4.450000 4.332252 3.484225 4.048632 5.245069 6 7 8 9 10 6 H 0.000000 7 C 4.121937 0.000000 8 H 4.153279 1.068110 0.000000 9 H 2.495729 4.396408 4.965731 0.000000 10 H 4.301734 3.547762 3.180496 5.018647 0.000000 11 C 3.501152 3.635255 4.214551 2.190453 3.541194 12 H 4.120648 3.412854 4.220446 2.497977 4.204391 13 H 4.139618 4.735356 5.302291 2.503224 4.205730 14 C 4.003945 3.337886 3.645679 3.541196 2.190453 15 H 4.748879 2.929660 3.347422 4.204168 2.498086 16 H 4.765080 4.400421 4.638619 4.205954 2.503122 17 C 3.701674 1.344477 2.244608 3.547113 4.397173 18 H 3.187574 2.244607 2.898825 3.180045 4.966499 19 C 5.573905 2.290291 3.261831 4.742364 4.743093 20 H 5.788844 3.025335 3.930026 4.646320 4.647054 21 H 6.510702 2.970711 3.875630 5.685859 5.686536 22 O 5.244575 1.406256 2.068665 5.055925 3.723493 23 O 4.669271 2.261220 3.322642 3.722875 5.056735 11 12 13 14 15 11 C 0.000000 12 H 1.113418 0.000000 13 H 1.109760 1.772810 0.000000 14 C 1.542643 2.180563 2.177814 0.000000 15 H 2.180570 2.278664 2.886187 1.113424 0.000000 16 H 2.177809 2.885972 2.276158 1.109757 1.772812 17 C 3.338001 2.930028 4.400549 3.635485 3.412862 18 H 3.646003 3.348012 4.638906 4.214923 4.220563 19 C 3.602007 2.793864 4.467190 3.602098 2.793909 20 H 3.164169 2.317950 3.840021 3.164321 2.318242 21 H 4.675266 3.799943 5.501093 4.675315 3.799914 22 O 3.776970 3.353633 4.767331 3.266247 2.435644 23 O 3.266477 2.436083 4.173914 3.777324 3.353879 16 17 18 19 20 16 H 0.000000 17 C 4.735549 0.000000 18 H 5.302669 1.068109 0.000000 19 C 4.467124 2.290289 3.261828 0.000000 20 H 3.839984 3.025334 3.930028 1.096999 0.000000 21 H 5.500963 2.970709 3.875622 1.098103 1.863191 22 O 4.173589 2.261219 3.322641 1.457171 2.084040 23 O 4.767575 1.406255 2.068663 1.457170 2.084038 21 22 23 21 H 0.000000 22 O 2.083517 0.000000 23 O 2.083518 2.332178 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558204 0.8793442 0.8465929 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9020289079 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000467 0.000000 0.000174 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565212909731E-01 A.U. after 9 cycles NFock= 8 Conv=0.89D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-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. 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 -0.000913464 0.000000646 0.000251999 2 6 -0.000918011 -0.000002928 0.000255105 3 6 -0.000918434 0.000003129 0.000255303 4 6 -0.000913523 -0.000000477 0.000252016 5 1 -0.000082399 0.000000254 0.000024545 6 1 -0.000082386 -0.000000242 0.000024533 7 6 0.000905514 -0.000001015 -0.000202510 8 1 0.000073161 0.000000038 -0.000014716 9 1 -0.000087844 -0.000000953 0.000027484 10 1 -0.000087793 0.000000968 0.000027466 11 6 -0.000700884 0.000001781 0.000119516 12 1 -0.000060443 -0.000003223 -0.000009626 13 1 -0.000039264 0.000000451 0.000016536 14 6 -0.000699979 -0.000001516 0.000118958 15 1 -0.000060357 0.000003384 -0.000009799 16 1 -0.000039049 -0.000000540 0.000016486 17 6 0.000905470 0.000000648 -0.000202557 18 1 0.000073150 -0.000000074 -0.000014722 19 6 0.000799578 -0.000000114 -0.000099163 20 1 0.000035197 0.000000017 -0.000023042 21 1 0.000066677 -0.000000034 0.000025435 22 8 0.001372544 -0.000001190 -0.000419515 23 8 0.001372540 0.000000991 -0.000419730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372544 RMS 0.000402419 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 = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002110777 at pt 47 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 7.98839 # 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 -2.151649 -0.729932 -0.646379 2 6 0 -1.573441 -1.420363 0.348075 3 6 0 -1.572427 1.420454 0.350058 4 6 0 -2.151090 0.731826 -0.645382 5 1 0 -2.648716 -1.221341 -1.479247 6 1 0 -2.647711 1.224753 -1.477618 7 6 0 1.027517 -0.671483 -1.247048 8 1 0 0.538290 -1.448113 -1.793298 9 1 0 -1.567607 2.509360 0.369443 10 1 0 -1.569457 -2.509298 0.365971 11 6 0 -0.878019 0.770312 1.508892 12 1 0 0.173007 1.137562 1.523575 13 1 0 -1.338905 1.136575 2.449621 14 6 0 -0.878395 -0.772337 1.507711 15 1 0 0.172461 -1.140128 1.521504 16 1 0 -1.339166 -1.139812 2.448019 17 6 0 1.027916 0.672988 -1.246133 18 1 0 0.539162 1.450650 -1.791336 19 6 0 2.478047 -0.000792 0.393644 20 1 0 2.204136 -0.001433 1.455918 21 1 0 3.553262 -0.000957 0.170816 22 8 0 1.875893 -1.166302 -0.240686 23 8 0 1.876580 1.165935 -0.239096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341626 0.000000 3 C 2.439784 2.840818 0.000000 4 C 1.461758 2.439785 1.341626 0.000000 5 H 1.087303 2.129538 3.388781 2.181244 0.000000 6 H 2.181244 3.388783 2.129538 1.087302 2.446095 7 C 3.235942 3.141691 3.699549 3.526304 3.724372 8 H 3.011143 3.007600 4.156655 3.647274 3.210461 9 H 3.444708 3.929786 1.089089 2.128368 4.301696 10 H 2.128367 1.089089 3.929786 3.444708 2.495689 11 C 2.918572 2.574911 1.499261 2.502616 4.003876 12 H 3.687854 3.312833 2.122195 3.204750 4.747998 13 H 3.705350 3.318047 2.131498 3.225292 4.765646 14 C 2.502614 1.499260 2.574913 2.918572 3.501079 15 H 3.204601 2.122178 3.312627 3.687613 4.119483 16 H 3.225435 2.131515 3.318255 3.705587 4.140650 17 C 3.526687 3.700091 3.141388 3.235806 4.142517 18 H 3.647784 4.157269 3.007539 3.011209 4.171271 19 C 4.800769 4.293228 4.292806 4.800542 5.592956 20 H 4.891138 4.184586 4.184151 4.890922 5.801167 21 H 5.809064 5.322519 5.322145 5.808854 6.532731 22 O 4.071377 3.508432 4.351000 4.470264 4.691391 23 O 4.470663 4.351592 3.508210 4.071320 5.264539 6 7 8 9 10 6 H 0.000000 7 C 4.142001 0.000000 8 H 4.170668 1.068123 0.000000 9 H 2.495691 4.411970 4.977333 0.000000 10 H 4.301696 3.567025 3.198618 5.018660 0.000000 11 C 3.501081 3.647609 4.222772 2.190472 3.541214 12 H 4.119613 3.417483 4.221469 2.498718 4.204262 13 H 4.140525 4.747040 5.311011 2.502795 4.205608 14 C 4.003877 3.351323 3.655178 3.541216 2.190472 15 H 4.747711 2.935239 3.349119 4.204027 2.498832 16 H 4.765929 4.412940 4.648511 4.205844 2.502688 17 C 3.724011 1.344472 2.244592 3.566383 4.412728 18 H 3.210235 2.244591 2.898763 3.198173 4.978096 19 C 5.592582 2.290357 3.261918 4.761172 4.761896 20 H 5.800826 3.023148 3.927509 4.659459 4.660190 21 H 6.532363 2.973101 3.878409 5.706527 5.707198 22 O 5.264042 1.406184 2.068624 5.073504 3.747281 23 O 4.691120 2.261190 3.322621 3.746670 5.074310 11 12 13 14 15 11 C 0.000000 12 H 1.113438 0.000000 13 H 1.109745 1.772975 0.000000 14 C 1.542650 2.180233 2.177892 0.000000 15 H 2.180240 2.277691 2.886001 1.113444 0.000000 16 H 2.177887 2.885775 2.276388 1.109742 1.772977 17 C 3.351451 2.935640 4.413088 3.647827 3.417455 18 H 3.655512 3.349736 4.648816 4.223133 4.221552 19 C 3.619607 2.808167 4.482160 3.619686 2.808180 20 H 3.177747 2.329672 3.851707 3.177888 2.329941 21 H 4.692713 3.814749 5.515453 4.692749 3.814692 22 O 3.794145 3.364555 4.782878 3.286062 2.451056 23 O 3.286305 2.451525 4.191587 3.794486 3.364767 16 17 18 19 20 16 H 0.000000 17 C 4.747218 0.000000 18 H 5.311378 1.068122 0.000000 19 C 4.482068 2.290355 3.261916 0.000000 20 H 3.851643 3.023147 3.927511 1.097020 0.000000 21 H 5.515296 2.973099 3.878402 1.098062 1.863231 22 O 4.191234 2.261190 3.322620 1.457181 2.084017 23 O 4.783104 1.406183 2.068622 1.457180 2.084014 21 22 23 21 H 0.000000 22 O 2.083489 0.000000 23 O 2.083489 2.332238 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560491 0.8710340 0.8388307 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3784500249 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000455 0.000000 0.000149 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567517578734E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.59D-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. 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 -0.000859601 0.000000531 0.000228245 2 6 -0.000803726 -0.000002027 0.000197150 3 6 -0.000804039 0.000002228 0.000197286 4 6 -0.000859572 -0.000000364 0.000228207 5 1 -0.000079773 0.000000282 0.000023999 6 1 -0.000079750 -0.000000270 0.000023977 7 6 0.000779075 -0.000001131 -0.000130903 8 1 0.000061681 0.000000068 -0.000007690 9 1 -0.000074541 -0.000000546 0.000020575 10 1 -0.000074512 0.000000562 0.000020566 11 6 -0.000596925 0.000001673 0.000067508 12 1 -0.000051932 -0.000002520 -0.000011701 13 1 -0.000032529 0.000000184 0.000011410 14 6 -0.000596043 -0.000001422 0.000066963 15 1 -0.000051852 0.000002677 -0.000011885 16 1 -0.000032305 -0.000000267 0.000011363 17 6 0.000779033 0.000000758 -0.000130952 18 1 0.000061669 -0.000000108 -0.000007695 19 6 0.000760741 -0.000000089 -0.000108237 20 1 0.000041650 0.000000012 -0.000018917 21 1 0.000063594 -0.000000024 0.000014090 22 8 0.001224823 -0.000000781 -0.000341572 23 8 0.001224833 0.000000573 -0.000341788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224833 RMS 0.000356985 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001812497 at pt 47 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 8.24607 # 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 -2.163553 -0.729931 -0.643260 2 6 0 -1.584245 -1.420378 0.350502 3 6 0 -1.583235 1.420472 0.352487 4 6 0 -2.162993 0.731827 -0.642263 5 1 0 -2.662111 -1.221325 -1.475265 6 1 0 -2.661101 1.224739 -1.473640 7 6 0 1.037849 -0.671484 -1.248480 8 1 0 0.547723 -1.448091 -1.793984 9 1 0 -1.579410 2.509367 0.372433 10 1 0 -1.581257 -2.509302 0.368961 11 6 0 -0.885883 0.770317 1.509523 12 1 0 0.165348 1.137132 1.521157 13 1 0 -1.344066 1.136656 2.451531 14 6 0 -0.886246 -0.772339 1.508333 15 1 0 0.164820 -1.139673 1.519054 16 1 0 -1.344290 -1.139910 2.449926 17 6 0 1.038247 0.672983 -1.247566 18 1 0 0.548594 1.450620 -1.792023 19 6 0 2.488648 -0.000793 0.392052 20 1 0 2.211607 -0.001432 1.453529 21 1 0 3.564458 -0.000961 0.172293 22 8 0 1.888309 -1.166327 -0.243978 23 8 0 1.888996 1.165957 -0.242391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341595 0.000000 3 C 2.439777 2.840851 0.000000 4 C 1.461758 2.439778 1.341595 0.000000 5 H 1.087318 2.129517 3.388767 2.181242 0.000000 6 H 2.181242 3.388769 2.129517 1.087318 2.446065 7 C 3.258632 3.161165 3.716108 3.547135 3.747461 8 H 3.031656 3.024050 4.168570 3.664217 3.233580 9 H 3.444693 3.929810 1.089085 2.128339 4.301662 10 H 2.128338 1.089084 3.929809 3.444693 2.495656 11 C 2.918502 2.574915 1.499244 2.502533 4.003821 12 H 3.687059 3.312457 2.122172 3.204033 4.747145 13 H 3.705865 3.318198 2.131605 3.225847 4.766240 14 C 2.502531 1.499243 2.574916 2.918502 3.501020 15 H 3.203874 2.122154 3.312238 3.686803 4.118756 16 H 3.225999 2.131624 3.318418 3.706117 4.141304 17 C 3.547517 3.716645 3.160867 3.258495 4.163280 18 H 3.664724 4.169178 3.023992 3.031718 4.189063 19 C 4.821461 4.313398 4.312980 4.821234 5.613100 20 H 4.906043 4.199830 4.199397 4.905826 5.815419 21 H 5.831520 5.343748 5.343378 5.831309 6.555448 22 O 4.094808 3.532221 4.370231 4.491622 4.714384 23 O 4.492020 4.370819 3.532003 4.094750 5.285042 6 7 8 9 10 6 H 0.000000 7 C 4.162762 0.000000 8 H 4.188459 1.068137 0.000000 9 H 2.495658 4.426649 4.987939 0.000000 10 H 4.301663 3.585165 3.215130 5.018671 0.000000 11 C 3.501021 3.658704 4.229624 2.190490 3.541232 12 H 4.118894 3.421000 4.221344 2.499355 4.204125 13 H 4.141172 4.757413 5.318288 2.502473 4.205516 14 C 4.003821 3.363381 3.663087 3.541234 2.190491 15 H 4.746839 2.939494 3.349322 4.203876 2.499476 16 H 4.766541 4.424050 4.656765 4.205767 2.502359 17 C 3.747095 1.344467 2.244580 3.584527 4.427404 18 H 3.233346 2.244579 2.898712 3.214688 4.988698 19 C 5.612722 2.290413 3.261995 4.780208 4.780929 20 H 5.815074 3.021181 3.925261 4.673831 4.674560 21 H 6.555075 2.975223 3.880865 5.727232 5.727900 22 O 5.284543 1.406121 2.068594 5.090753 3.770566 23 O 4.714107 2.261163 3.322605 3.769960 5.091556 11 12 13 14 15 11 C 0.000000 12 H 1.113452 0.000000 13 H 1.109737 1.773113 0.000000 14 C 1.542657 2.179930 2.177954 0.000000 15 H 2.179938 2.276806 2.885815 1.113458 0.000000 16 H 2.177949 2.885574 2.276566 1.109734 1.773115 17 C 3.363523 2.939934 4.424221 3.658908 3.420933 18 H 3.663433 3.349972 4.657090 4.229972 4.221390 19 C 3.637418 2.822672 4.497215 3.637482 2.822651 20 H 3.192676 2.342665 3.864462 3.192803 2.342909 21 H 4.710477 3.829966 5.530164 4.710498 3.829878 22 O 3.810708 3.374940 4.797682 3.305144 2.465646 23 O 3.305403 2.466150 4.208417 3.811036 3.375115 16 17 18 19 20 16 H 0.000000 17 C 4.757574 0.000000 18 H 5.318645 1.068136 0.000000 19 C 4.497093 2.290411 3.261993 0.000000 20 H 3.864368 3.021179 3.925262 1.097035 0.000000 21 H 5.529975 2.975221 3.880859 1.098026 1.863270 22 O 4.208030 2.261162 3.322603 1.457193 2.083994 23 O 4.797888 1.406120 2.068592 1.457191 2.083992 21 22 23 21 H 0.000000 22 O 2.083466 0.000000 23 O 2.083467 2.332285 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7567979 0.8628651 0.8310812 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8663235484 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000438 0.000000 0.000121 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.569564446515E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.41D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-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. 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 -0.000805337 0.000000089 0.000205768 2 6 -0.000707188 -0.000000960 0.000149613 3 6 -0.000707387 0.000001160 0.000149682 4 6 -0.000805238 0.000000069 0.000205683 5 1 -0.000076595 0.000000350 0.000023397 6 1 -0.000076554 -0.000000337 0.000023363 7 6 0.000667661 -0.000001216 -0.000069675 8 1 0.000051585 0.000000142 -0.000001599 9 1 -0.000063991 -0.000000363 0.000015270 10 1 -0.000063986 0.000000382 0.000015277 11 6 -0.000502783 0.000001720 0.000021324 12 1 -0.000044322 -0.000002041 -0.000014460 13 1 -0.000025565 -0.000000042 0.000006993 14 6 -0.000501905 -0.000001485 0.000020773 15 1 -0.000044251 0.000002197 -0.000014652 16 1 -0.000025334 -0.000000038 0.000006939 17 6 0.000667633 0.000000841 -0.000069736 18 1 0.000051575 -0.000000184 -0.000001607 19 6 0.000722335 -0.000000065 -0.000114340 20 1 0.000046629 0.000000007 -0.000015185 21 1 0.000060602 -0.000000014 0.000004592 22 8 0.001091192 -0.000000457 -0.000273596 23 8 0.001091223 0.000000245 -0.000273823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091223 RMS 0.000317110 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001614061 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 8.50374 # 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 -2.176061 -0.729929 -0.640115 2 6 0 -1.594940 -1.420391 0.352542 3 6 0 -1.593932 1.420489 0.354527 4 6 0 -2.175498 0.731828 -0.639120 5 1 0 -2.676553 -1.221310 -1.470987 6 1 0 -2.675534 1.224726 -1.469367 7 6 0 1.047763 -0.671485 -1.249186 8 1 0 0.556505 -1.448073 -1.793727 9 1 0 -1.590853 2.509374 0.374898 10 1 0 -1.592700 -2.509306 0.371428 11 6 0 -0.893276 0.770322 1.509540 12 1 0 0.158136 1.136742 1.517925 13 1 0 -1.348545 1.136716 2.452935 14 6 0 -0.893625 -0.772340 1.508341 15 1 0 0.157628 -1.139255 1.515785 16 1 0 -1.348726 -1.139987 2.451326 17 6 0 1.048161 0.672978 -1.248272 18 1 0 0.557373 1.450595 -1.791768 19 6 0 2.499938 -0.000794 0.390197 20 1 0 2.220896 -0.001431 1.451160 21 1 0 3.576109 -0.000964 0.172364 22 8 0 1.900737 -1.166345 -0.246902 23 8 0 1.901424 1.165973 -0.245317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341569 0.000000 3 C 2.439771 2.840881 0.000000 4 C 1.461758 2.439772 1.341569 0.000000 5 H 1.087334 2.129501 3.388757 2.181240 0.000000 6 H 2.181240 3.388758 2.129501 1.087334 2.446037 7 C 3.281375 3.179665 3.731863 3.568036 3.771212 8 H 3.051796 3.039070 4.179476 3.680886 3.257030 9 H 3.444679 3.929832 1.089081 2.128313 4.301633 10 H 2.128312 1.089081 3.929831 3.444679 2.495629 11 C 2.918443 2.574918 1.499230 2.502462 4.003775 12 H 3.686472 3.312148 2.122204 3.203536 4.746521 13 H 3.706226 3.318307 2.131680 3.226235 4.766661 14 C 2.502460 1.499229 2.574920 2.918443 3.500972 15 H 3.203367 2.122185 3.311914 3.686197 4.118267 16 H 3.226397 2.131699 3.318543 3.706494 4.141772 17 C 3.568418 3.732397 3.179370 3.281235 4.184666 18 H 3.681392 4.180081 3.039014 3.051853 4.207167 19 C 4.843361 4.334132 4.333716 4.843132 5.634690 20 H 4.923146 4.216754 4.216322 4.922927 5.831985 21 H 5.854824 5.365350 5.364982 5.854611 6.579182 22 O 4.118902 3.555788 4.389321 4.513600 4.738459 23 O 4.514000 4.389907 3.555574 4.118842 5.306530 6 7 8 9 10 6 H 0.000000 7 C 4.184141 0.000000 8 H 4.206559 1.068152 0.000000 9 H 2.495630 4.440474 4.997546 0.000000 10 H 4.301634 3.602224 3.230045 5.018682 0.000000 11 C 3.500973 3.668379 4.234939 2.190508 3.541250 12 H 4.118415 3.423160 4.219834 2.499918 4.203992 13 H 4.141630 4.766297 5.323954 2.502227 4.205444 14 C 4.003776 3.373887 3.669215 3.541252 2.190509 15 H 4.746193 2.942144 3.347736 4.203725 2.500048 16 H 4.766983 4.433558 4.663185 4.205713 2.502105 17 C 3.770837 1.344464 2.244572 3.601587 4.441228 18 H 3.256785 2.244571 2.898668 3.229602 4.998304 19 C 5.634305 2.290462 3.262066 4.799557 4.800278 20 H 5.831635 3.019450 3.923297 4.689553 4.690285 21 H 6.578802 2.977068 3.882995 5.748070 5.748738 22 O 5.306024 1.406067 2.068574 5.107714 3.793413 23 O 4.738174 2.261137 3.322592 3.792808 5.108518 11 12 13 14 15 11 C 0.000000 12 H 1.113463 0.000000 13 H 1.109734 1.773227 0.000000 14 C 1.542663 2.179652 2.178005 0.000000 15 H 2.179661 2.275998 2.885629 1.113470 0.000000 16 H 2.177999 2.885371 2.276704 1.109731 1.773229 17 C 3.374045 2.942629 4.433756 3.668568 3.423047 18 H 3.669575 3.348427 4.663534 4.235274 4.219837 19 C 3.655331 2.837216 4.512166 3.655379 2.837157 20 H 3.208905 2.356877 3.878123 3.209019 2.357094 21 H 4.728458 3.845444 5.545046 4.728464 3.845321 22 O 3.826522 3.384594 4.811553 3.323337 2.479158 23 O 3.323614 2.479704 4.224183 3.826836 3.384728 16 17 18 19 20 16 H 0.000000 17 C 4.766439 0.000000 18 H 5.324300 1.068151 0.000000 19 C 4.512009 2.290460 3.262064 0.000000 20 H 3.877994 3.019449 3.923298 1.097045 0.000000 21 H 5.544821 2.977067 3.882989 1.097995 1.863309 22 O 4.223758 2.261136 3.322591 1.457205 2.083972 23 O 4.811737 1.406066 2.068572 1.457204 2.083970 21 22 23 21 H 0.000000 22 O 2.083451 0.000000 23 O 2.083451 2.332318 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7580959 0.8548691 0.8233742 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3682925953 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000418 0.000000 0.000090 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571387325684E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.88D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-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. 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 -0.000752283 -0.000000611 0.000185262 2 6 -0.000624867 0.000000297 0.000110444 3 6 -0.000624943 -0.000000101 0.000110439 4 6 -0.000752117 0.000000761 0.000185138 5 1 -0.000073085 0.000000462 0.000022865 6 1 -0.000073038 -0.000000450 0.000022822 7 6 0.000569925 -0.000001264 -0.000017637 8 1 0.000042771 0.000000264 0.000003667 9 1 -0.000055484 -0.000000326 0.000011164 10 1 -0.000055494 0.000000345 0.000011179 11 6 -0.000418666 0.000001908 -0.000019036 12 1 -0.000037672 -0.000001744 -0.000017429 13 1 -0.000018785 -0.000000246 0.000003108 14 6 -0.000417794 -0.000001694 -0.000019596 15 1 -0.000037613 0.000001901 -0.000017633 16 1 -0.000018540 0.000000168 0.000003050 17 6 0.000569914 0.000000889 -0.000017705 18 1 0.000042764 -0.000000305 0.000003657 19 6 0.000684041 -0.000000050 -0.000117641 20 1 0.000050191 0.000000006 -0.000012090 21 1 0.000057435 -0.000000010 -0.000003070 22 8 0.000971652 -0.000000113 -0.000215362 23 8 0.000971687 -0.000000088 -0.000215596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971687 RMS 0.000282363 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 = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001688785 at pt 96 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.76140 # 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 -2.189127 -0.729928 -0.636965 2 6 0 -1.605525 -1.420403 0.354196 3 6 0 -1.604518 1.420503 0.356181 4 6 0 -2.188561 0.731829 -0.635972 5 1 0 -2.692005 -1.221297 -1.466423 6 1 0 -2.690973 1.224715 -1.464812 7 6 0 1.057200 -0.671487 -1.249125 8 1 0 0.564554 -1.448058 -1.792468 9 1 0 -1.602002 2.509381 0.376879 10 1 0 -1.603854 -2.509309 0.373413 11 6 0 -0.900116 0.770327 1.508891 12 1 0 0.151456 1.136385 1.513724 13 1 0 -1.352169 1.136759 2.453818 14 6 0 -0.900449 -0.772341 1.507682 15 1 0 0.150971 -1.138868 1.511540 16 1 0 -1.352300 -1.140051 2.452205 17 6 0 1.057597 0.672973 -1.248213 18 1 0 0.565422 1.450571 -1.790511 19 6 0 2.511883 -0.000795 0.388095 20 1 0 2.231977 -0.001430 1.448836 21 1 0 3.588184 -0.000965 0.171034 22 8 0 1.913131 -1.166357 -0.249435 23 8 0 1.913819 1.165983 -0.247854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341547 0.000000 3 C 2.439767 2.840907 0.000000 4 C 1.461758 2.439768 1.341547 0.000000 5 H 1.087350 2.129491 3.388749 2.181239 0.000000 6 H 2.181240 3.388751 2.129492 1.087349 2.446012 7 C 3.304057 3.197126 3.746755 3.588902 3.795529 8 H 3.071426 3.052568 4.189297 3.697166 3.280686 9 H 3.444665 3.929851 1.089077 2.128288 4.301608 10 H 2.128288 1.089077 3.929850 3.444666 2.495605 11 C 2.918393 2.574922 1.499217 2.502402 4.003739 12 H 3.686044 3.311896 2.122280 3.203208 4.746073 13 H 3.706475 3.318385 2.131729 3.226503 4.766956 14 C 2.502400 1.499216 2.574924 2.918393 3.500934 15 H 3.203024 2.122259 3.311643 3.685747 4.117957 16 H 3.226678 2.131751 3.318640 3.706765 4.142107 17 C 3.589286 3.747287 3.196832 3.303914 4.206589 18 H 3.697673 4.189901 3.052512 3.071477 4.225487 19 C 4.866404 4.355398 4.354981 4.866172 5.657677 20 H 4.942412 4.235345 4.234912 4.942191 5.850847 21 H 5.878909 5.387297 5.386929 5.878693 6.603881 22 O 4.143570 3.579085 4.408228 4.536122 4.763544 23 O 4.536524 4.408814 3.578873 4.143507 5.328942 6 7 8 9 10 6 H 0.000000 7 C 4.206055 0.000000 8 H 4.224870 1.068169 0.000000 9 H 2.495607 4.453444 5.006132 0.000000 10 H 4.301608 3.618208 3.243345 5.018692 0.000000 11 C 3.500935 3.676488 4.238569 2.190526 3.541267 12 H 4.118116 3.423756 4.216741 2.500430 4.203868 13 H 4.141955 4.773531 5.327856 2.502035 4.205382 14 C 4.003739 3.382683 3.673393 3.541269 2.190526 15 H 4.745718 2.942952 3.344117 4.203581 2.500570 16 H 4.767304 4.441293 4.667595 4.205673 2.501903 17 C 3.795143 1.344461 2.244567 3.617566 4.454202 18 H 3.280426 2.244566 2.898630 3.242898 5.006893 19 C 5.657283 2.290507 3.262134 4.819249 4.819974 20 H 5.850488 3.017958 3.921618 4.706661 4.707397 21 H 6.603491 2.978646 3.884811 5.769076 5.769749 22 O 5.328427 1.406021 2.068566 5.124401 3.815841 23 O 4.763249 2.261114 3.322583 3.815233 5.125209 11 12 13 14 15 11 C 0.000000 12 H 1.113474 0.000000 13 H 1.109734 1.773321 0.000000 14 C 1.542669 2.179398 2.178046 0.000000 15 H 2.179408 2.275255 2.885446 1.113481 0.000000 16 H 2.178040 2.885167 2.276811 1.109731 1.773323 17 C 3.382860 2.943491 4.441520 3.676661 3.423592 18 H 3.673771 3.344855 4.667972 4.238891 4.216694 19 C 3.673221 2.851637 4.526825 3.673251 2.851535 20 H 3.226332 2.372214 3.892501 3.226431 2.372401 21 H 4.746534 3.861021 5.559911 4.746522 3.860857 22 O 3.841460 3.393354 4.824325 3.340501 2.491385 23 O 3.340797 2.491979 4.238699 3.841759 3.393441 16 17 18 19 20 16 H 0.000000 17 C 4.773652 0.000000 18 H 5.328191 1.068168 0.000000 19 C 4.526628 2.290505 3.262131 0.000000 20 H 3.892331 3.017957 3.921618 1.097051 0.000000 21 H 5.559643 2.978645 3.884805 1.097970 1.863351 22 O 4.238229 2.261113 3.322582 1.457219 2.083950 23 O 4.824484 1.406020 2.068564 1.457217 2.083947 21 22 23 21 H 0.000000 22 O 2.083443 0.000000 23 O 2.083443 2.332341 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7599682 0.8470793 0.8157419 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8870717699 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000395 0.000000 0.000058 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573016863381E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.36D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-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. 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 -0.000701492 -0.000001514 0.000167144 2 6 -0.000554075 0.000001761 0.000078079 3 6 -0.000554046 -0.000001572 0.000078006 4 6 -0.000701253 0.000001652 0.000166976 5 1 -0.000069394 0.000000619 0.000022485 6 1 -0.000069337 -0.000000606 0.000022430 7 6 0.000484769 -0.000001282 0.000026143 8 1 0.000035170 0.000000434 0.000008186 9 1 -0.000048484 -0.000000379 0.000007947 10 1 -0.000048512 0.000000399 0.000007973 11 6 -0.000344474 0.000002223 -0.000053711 12 1 -0.000032005 -0.000001580 -0.000020289 13 1 -0.000012451 -0.000000448 -0.000000368 14 6 -0.000343600 -0.000002037 -0.000054286 15 1 -0.000031960 0.000001739 -0.000020505 16 1 -0.000012192 0.000000373 -0.000000437 17 6 0.000484764 0.000000915 0.000026072 18 1 0.000035167 -0.000000475 0.000008174 19 6 0.000645786 -0.000000034 -0.000118481 20 1 0.000052464 0.000000005 -0.000009787 21 1 0.000053927 -0.000000005 -0.000008990 22 8 0.000865587 0.000000336 -0.000166259 23 8 0.000865640 -0.000000524 -0.000166502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865640 RMS 0.000252290 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002208708 at pt 13 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 9.01906 # 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 -2.202701 -0.729926 -0.633822 2 6 0 -1.615983 -1.420412 0.355465 3 6 0 -1.614973 1.420517 0.357449 4 6 0 -2.202129 0.731831 -0.632833 5 1 0 -2.708415 -1.221284 -1.461580 6 1 0 -2.707366 1.224705 -1.459981 7 6 0 1.066105 -0.671489 -1.248273 8 1 0 0.571805 -1.448045 -1.790169 9 1 0 -1.612888 2.509388 0.378405 10 1 0 -1.614750 -2.509312 0.374946 11 6 0 -0.906334 0.770332 1.507540 12 1 0 0.145377 1.136059 1.508447 13 1 0 -1.354807 1.136789 2.454165 14 6 0 -0.906650 -0.772341 1.506320 15 1 0 0.144916 -1.138509 1.506211 16 1 0 -1.354879 -1.140105 2.452548 17 6 0 1.066503 0.672968 -1.247362 18 1 0 0.572672 1.450549 -1.788215 19 6 0 2.524423 -0.000795 0.385770 20 1 0 2.244761 -0.001429 1.446580 21 1 0 3.600631 -0.000966 0.168354 22 8 0 1.925446 -1.166366 -0.251569 23 8 0 1.926135 1.165989 -0.249992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341528 0.000000 3 C 2.439763 2.840930 0.000000 4 C 1.461757 2.439764 1.341528 0.000000 5 H 1.087365 2.129487 3.388745 2.181239 0.000000 6 H 2.181240 3.388747 2.129487 1.087365 2.445989 7 C 3.326569 3.213481 3.760719 3.609630 3.820311 8 H 3.090424 3.064462 4.197965 3.712950 3.304426 9 H 3.444653 3.929868 1.089075 2.128266 4.301585 10 H 2.128265 1.089074 3.929868 3.444653 2.495585 11 C 2.918351 2.574926 1.499206 2.502352 4.003712 12 H 3.685741 3.311692 2.122392 3.203009 4.745762 13 H 3.706644 3.318438 2.131761 3.226686 4.767161 14 C 2.502349 1.499205 2.574927 2.918351 3.500905 15 H 3.202809 2.122369 3.311416 3.685417 4.117783 16 H 3.226876 2.131785 3.318715 3.706960 4.142349 17 C 3.610019 3.761254 3.213185 3.326420 4.228958 18 H 3.713461 4.198571 3.064404 3.090467 4.243926 19 C 4.890491 4.377122 4.376703 4.890255 5.681979 20 H 4.963739 4.255513 4.255078 4.963513 5.871916 21 H 5.903689 5.409520 5.409150 5.903467 6.629474 22 O 4.168717 3.602048 4.426899 4.559100 4.789552 23 O 4.559507 4.427488 3.601835 4.168648 5.352202 6 7 8 9 10 6 H 0.000000 7 C 4.228410 0.000000 8 H 4.243298 1.068187 0.000000 9 H 2.495587 4.465541 5.013668 0.000000 10 H 4.301586 3.633100 3.255000 5.018701 0.000000 11 C 3.500907 3.682916 4.240399 2.190543 3.541284 12 H 4.117956 3.422641 4.211924 2.500904 4.203761 13 H 4.142183 4.778988 5.329875 2.501882 4.205327 14 C 4.003711 3.389648 3.675492 3.541286 2.190543 15 H 4.745375 2.941747 3.338288 4.203448 2.501057 16 H 4.767539 4.447116 4.669859 4.205643 2.501738 17 C 3.819909 1.344458 2.244563 3.632450 4.466308 18 H 3.304148 2.244562 2.898595 3.254544 5.014437 19 C 5.681572 2.290550 3.262202 4.839258 4.839992 20 H 5.871547 3.016694 3.920207 4.725109 4.725855 21 H 6.629070 2.979976 3.886340 5.790232 5.790913 22 O 5.351675 1.405983 2.068568 5.140801 3.837839 23 O 4.789243 2.261093 3.322578 3.837224 5.141619 11 12 13 14 15 11 C 0.000000 12 H 1.113488 0.000000 13 H 1.109737 1.773397 0.000000 14 C 1.542674 2.179165 2.178080 0.000000 15 H 2.179176 2.274569 2.885267 1.113495 0.000000 16 H 2.178073 2.884964 2.276894 1.109733 1.773398 17 C 3.389846 2.942347 4.447378 3.683071 3.422417 18 H 3.675889 3.339081 4.670269 4.240707 4.211821 19 C 3.690949 2.865781 4.541011 3.690959 2.865630 20 H 3.244801 2.388539 3.907385 3.244884 2.388694 21 H 4.764563 3.876526 5.574566 4.764531 3.876317 22 O 3.855418 3.401097 4.835863 3.356516 2.502170 23 O 3.356836 2.502818 4.251811 3.855700 3.401132 16 17 18 19 20 16 H 0.000000 17 C 4.779085 0.000000 18 H 5.330198 1.068186 0.000000 19 C 4.540769 2.290548 3.262199 0.000000 20 H 3.907168 3.016692 3.920207 1.097054 0.000000 21 H 5.574250 2.979974 3.886334 1.097950 1.863396 22 O 4.251290 2.261092 3.322577 1.457234 2.083927 23 O 4.835994 1.405981 2.068566 1.457232 2.083925 21 22 23 21 H 0.000000 22 O 2.083444 0.000000 23 O 2.083443 2.332355 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624318 0.8395280 0.8082180 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4252585228 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000370 0.000000 0.000025 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574480466951E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-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. 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 -0.000653533 -0.000002588 0.000151593 2 6 -0.000492796 0.000003432 0.000051335 3 6 -0.000492663 -0.000003250 0.000051186 4 6 -0.000653224 0.000002711 0.000151386 5 1 -0.000065617 0.000000818 0.000022301 6 1 -0.000065553 -0.000000803 0.000022232 7 6 0.000411229 -0.000001278 0.000062384 8 1 0.000028721 0.000000652 0.000012011 9 1 -0.000042616 -0.000000492 0.000005401 10 1 -0.000042662 0.000000511 0.000005438 11 6 -0.000279868 0.000002655 -0.000082928 12 1 -0.000027312 -0.000001517 -0.000022824 13 1 -0.000006726 -0.000000660 -0.000003526 14 6 -0.000278989 -0.000002503 -0.000083525 15 1 -0.000027287 0.000001680 -0.000023054 16 1 -0.000006448 0.000000586 -0.000003612 17 6 0.000411235 0.000000926 0.000062309 18 1 0.000028719 -0.000000692 0.000011997 19 6 0.000607636 -0.000000019 -0.000117269 20 1 0.000053620 0.000000004 -0.000008320 21 1 0.000050013 -0.000000002 -0.000013345 22 8 0.000772027 0.000000945 -0.000125459 23 8 0.000772095 -0.000001117 -0.000125713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772095 RMS 0.000226402 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 = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003041624 at pt 13 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.27671 # 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 -2.216723 -0.729924 -0.630692 2 6 0 -1.626286 -1.420421 0.356353 3 6 0 -1.625271 1.420528 0.358334 4 6 0 -2.216143 0.731832 -0.629708 5 1 0 -2.725718 -1.221272 -1.456463 6 1 0 -2.724647 1.224695 -1.454878 7 6 0 1.074439 -0.671491 -1.246624 8 1 0 0.578216 -1.448033 -1.786819 9 1 0 -1.623515 2.509393 0.379497 10 1 0 -1.625392 -2.509314 0.376047 11 6 0 -0.911881 0.770337 1.505468 12 1 0 0.139948 1.135761 1.502037 13 1 0 -1.356372 1.136807 2.453968 14 6 0 -0.912177 -0.772342 1.504234 15 1 0 0.139515 -1.138175 1.499739 16 1 0 -1.356376 -1.140150 2.452347 17 6 0 1.074837 0.672963 -1.245715 18 1 0 0.579083 1.450527 -1.784869 19 6 0 2.537474 -0.000795 0.383255 20 1 0 2.259104 -0.001428 1.444407 21 1 0 3.613379 -0.000967 0.164418 22 8 0 1.937636 -1.166370 -0.253303 23 8 0 1.938326 1.165991 -0.251730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341514 0.000000 3 C 2.439761 2.840950 0.000000 4 C 1.461757 2.439762 1.341514 0.000000 5 H 1.087381 2.129487 3.388743 2.181240 0.000000 6 H 2.181240 3.388745 2.129487 1.087380 2.445969 7 C 3.348811 3.228675 3.773708 3.630128 3.845449 8 H 3.108696 3.074700 4.205435 3.728158 3.328142 9 H 3.444642 3.929883 1.089072 2.128245 4.301566 10 H 2.128244 1.089072 3.929882 3.444642 2.495569 11 C 2.918317 2.574929 1.499197 2.502310 4.003692 12 H 3.685541 3.311531 2.122534 3.202914 4.745563 13 H 3.706752 3.318471 2.131780 3.226804 4.767296 14 C 2.502308 1.499195 2.574930 2.918316 3.500884 15 H 3.202696 2.122509 3.311229 3.685185 4.117717 16 H 3.227013 2.131805 3.318775 3.707098 4.142520 17 C 3.630525 3.774247 3.228376 3.348653 4.251677 18 H 3.728676 4.206046 3.074638 3.108731 4.262401 19 C 4.915497 4.399200 4.398776 4.915253 5.707479 20 H 4.986960 4.277108 4.276668 4.986728 5.895042 21 H 5.929053 5.431922 5.431547 5.928824 6.655865 22 O 4.194234 3.624605 4.445273 4.582437 4.816375 23 O 4.582852 4.445868 3.624388 4.194159 5.376217 6 7 8 9 10 6 H 0.000000 7 C 4.251111 0.000000 8 H 4.261756 1.068207 0.000000 9 H 2.495570 4.476745 5.020136 0.000000 10 H 4.301567 3.646881 3.264995 5.018709 0.000000 11 C 3.500887 3.687593 4.240367 2.190559 3.541299 12 H 4.117907 3.419732 4.205311 2.501352 4.203671 13 H 4.142339 4.782589 5.329944 2.501757 4.205273 14 C 4.003691 3.394706 3.675440 3.541302 2.190560 15 H 4.745138 2.938432 3.330156 4.203328 2.501520 16 H 4.767711 4.450942 4.669900 4.205620 2.501600 17 C 3.845027 1.344454 2.244560 3.646216 4.477525 18 H 3.327841 2.244559 2.898561 3.264524 5.020917 19 C 5.707055 2.290592 3.262271 4.859515 4.860264 20 H 5.894659 3.015636 3.919040 4.744785 4.745545 21 H 6.655444 2.981083 3.887614 5.811473 5.812169 22 O 5.375673 1.405952 2.068581 5.156885 3.859371 23 O 4.816049 2.261074 3.322577 3.858741 5.157718 11 12 13 14 15 11 C 0.000000 12 H 1.113504 0.000000 13 H 1.109741 1.773457 0.000000 14 C 1.542679 2.178951 2.178107 0.000000 15 H 2.178964 2.273937 2.885094 1.113512 0.000000 16 H 2.178100 2.884762 2.276957 1.109737 1.773459 17 C 3.394928 2.939104 4.451244 3.687729 3.419439 18 H 3.675860 3.331016 4.670347 4.240660 4.205145 19 C 3.708377 2.879507 4.554561 3.708365 2.879302 20 H 3.264123 2.405689 3.922558 3.264187 2.405809 21 H 4.782395 3.891798 5.588827 4.782341 3.891537 22 O 3.868314 3.407742 4.846073 3.371295 2.511412 23 O 3.371641 2.512125 4.263412 3.868579 3.407718 16 17 18 19 20 16 H 0.000000 17 C 4.782660 0.000000 18 H 5.330254 1.068207 0.000000 19 C 4.554266 2.290590 3.262269 0.000000 20 H 3.922286 3.015634 3.919039 1.097057 0.000000 21 H 5.588454 2.981082 3.887609 1.097934 1.863446 22 O 4.262833 2.261073 3.322576 1.457250 2.083903 23 O 4.846171 1.405950 2.068579 1.457249 2.083901 21 22 23 21 H 0.000000 22 O 2.083452 0.000000 23 O 2.083452 2.332362 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7654924 0.8322437 0.8008345 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9850824483 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000344 0.000000 -0.000008 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575802181039E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.45D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-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. 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 -0.000608594 -0.000003813 0.000138600 2 6 -0.000439522 0.000005290 0.000029321 3 6 -0.000439290 -0.000005123 0.000029094 4 6 -0.000608211 0.000003918 0.000138347 5 1 -0.000061810 0.000001055 0.000022321 6 1 -0.000061738 -0.000001038 0.000022236 7 6 0.000348416 -0.000001252 0.000091647 8 1 0.000023357 0.000000911 0.000015175 9 1 -0.000037624 -0.000000644 0.000003374 10 1 -0.000037687 0.000000663 0.000003425 11 6 -0.000224355 0.000003181 -0.000106961 12 1 -0.000023548 -0.000001522 -0.000024909 13 1 -0.000001695 -0.000000883 -0.000006415 14 6 -0.000223468 -0.000003074 -0.000107582 15 1 -0.000023547 0.000001693 -0.000025151 16 1 -0.000001396 0.000000814 -0.000006523 17 6 0.000348431 0.000000921 0.000091570 18 1 0.000023356 -0.000000949 0.000015161 19 6 0.000569769 -0.000000006 -0.000114442 20 1 0.000053844 0.000000005 -0.000007630 21 1 0.000045730 0.000000001 -0.000016351 22 8 0.000689747 0.000001720 -0.000092021 23 8 0.000689834 -0.000001868 -0.000092285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689834 RMS 0.000204183 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004189645 at pt 17 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 9.53436 # 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 -2.231127 -0.729923 -0.627576 2 6 0 -1.636403 -1.420427 0.356871 3 6 0 -1.635380 1.420539 0.358846 4 6 0 -2.230537 0.731833 -0.626598 5 1 0 -2.743832 -1.221261 -1.451074 6 1 0 -2.742733 1.224687 -1.449507 7 6 0 1.082182 -0.671493 -1.244199 8 1 0 0.583778 -1.448021 -1.782447 9 1 0 -1.633869 2.509399 0.380175 10 1 0 -1.635768 -2.509316 0.376740 11 6 0 -0.916727 0.770342 1.502676 12 1 0 0.135194 1.135490 1.494487 13 1 0 -1.356828 1.136815 2.453226 14 6 0 -0.917002 -0.772342 1.501427 15 1 0 0.134790 -1.137863 1.492118 16 1 0 -1.356754 -1.140189 2.451601 17 6 0 1.082580 0.672957 -1.243292 18 1 0 0.584645 1.450504 -1.780501 19 6 0 2.550938 -0.000795 0.380586 20 1 0 2.274816 -0.001426 1.442327 21 1 0 3.626340 -0.000966 0.159355 22 8 0 1.949657 -1.166372 -0.254647 23 8 0 1.950349 1.165990 -0.253079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341502 0.000000 3 C 2.439760 2.840967 0.000000 4 C 1.461757 2.439761 1.341502 0.000000 5 H 1.087396 2.129491 3.388744 2.181241 0.000000 6 H 2.181241 3.388746 2.129491 1.087396 2.445949 7 C 3.370705 3.242688 3.785696 3.650323 3.870842 8 H 3.126192 3.083284 4.211702 3.742742 3.351748 9 H 3.444631 3.929896 1.089070 2.128225 4.301548 10 H 2.128225 1.089070 3.929895 3.444632 2.495555 11 C 2.918290 2.574932 1.499188 2.502276 4.003678 12 H 3.685429 3.311410 2.122702 3.202908 4.745460 13 H 3.706810 3.318486 2.131787 3.226870 4.767375 14 C 2.502274 1.499187 2.574933 2.918288 3.500871 15 H 3.202667 2.122675 3.311076 3.685036 4.117742 16 H 3.227100 2.131815 3.318822 3.707192 4.142636 17 C 3.650731 3.786244 3.242381 3.370537 4.274654 18 H 3.743270 4.212322 3.083215 3.126216 4.280842 19 C 4.941271 4.421509 4.421077 4.941018 5.734030 20 H 5.011859 4.299932 4.299483 5.011619 5.920017 21 H 5.954877 5.454388 5.454005 5.954639 6.682940 22 O 4.220013 3.646686 4.463291 4.606034 4.843891 23 O 4.606460 4.463897 3.646464 4.219930 5.400879 6 7 8 9 10 6 H 0.000000 7 C 4.274064 0.000000 8 H 4.280174 1.068229 0.000000 9 H 2.495556 4.487047 5.025541 0.000000 10 H 4.301550 3.659547 3.273349 5.018716 0.000000 11 C 3.500874 3.690508 4.238476 2.190575 3.541314 12 H 4.117951 3.415021 4.196909 2.501779 4.203602 13 H 4.142436 4.784317 5.328062 2.501655 4.205219 14 C 4.003677 3.397847 3.673242 3.541317 2.190576 15 H 4.744991 2.932999 3.319723 4.203224 2.501964 16 H 4.767832 4.452754 4.667717 4.205602 2.501481 17 C 3.870394 1.344451 2.244558 3.658860 4.487848 18 H 3.351417 2.244557 2.898526 3.272855 5.026340 19 C 5.733586 2.290634 3.262344 4.879926 4.880696 20 H 5.919617 3.014761 3.918088 4.765525 4.766304 21 H 6.682497 2.981998 3.888669 5.832709 5.833426 22 O 5.400313 1.405927 2.068604 5.172615 3.880389 23 O 4.843543 2.261057 3.322580 3.879739 5.173468 11 12 13 14 15 11 C 0.000000 12 H 1.113525 0.000000 13 H 1.109745 1.773503 0.000000 14 C 1.542684 2.178758 2.178129 0.000000 15 H 2.178772 2.273354 2.884928 1.113534 0.000000 16 H 2.178121 2.884561 2.277004 1.109741 1.773504 17 C 3.398096 2.933753 4.453102 3.690623 3.414651 18 H 3.673689 3.320660 4.668207 4.238754 4.196671 19 C 3.725378 2.892704 4.567343 3.725342 2.892438 20 H 3.284086 2.423486 3.937811 3.284130 2.423568 21 H 4.799884 3.906688 5.602531 4.799806 3.906369 22 O 3.880103 3.413255 4.854903 3.384787 2.519076 23 O 3.385164 2.519861 4.273447 3.880350 3.413166 16 17 18 19 20 16 H 0.000000 17 C 4.784358 0.000000 18 H 5.328359 1.068228 0.000000 19 C 4.566988 2.290632 3.262342 0.000000 20 H 3.937476 3.014758 3.918086 1.097058 0.000000 21 H 5.602093 2.981997 3.888665 1.097922 1.863500 22 O 4.272800 2.261056 3.322578 1.457268 2.083878 23 O 4.854965 1.405925 2.068602 1.457266 2.083876 21 22 23 21 H 0.000000 22 O 2.083468 0.000000 23 O 2.083467 2.332362 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691421 0.8252473 0.7936192 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5681318341 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000318 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577002584628E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.30D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-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. 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 -0.000566578 -0.000005149 0.000127986 2 6 -0.000393097 0.000007298 0.000011379 3 6 -0.000392768 -0.000007146 0.000011067 4 6 -0.000566119 0.000005233 0.000127691 5 1 -0.000057998 0.000001322 0.000022522 6 1 -0.000057920 -0.000001302 0.000022418 7 6 0.000295436 -0.000001215 0.000114397 8 1 0.000018999 0.000001195 0.000017692 9 1 -0.000033332 -0.000000821 0.000001762 10 1 -0.000033411 0.000000841 0.000001827 11 6 -0.000177342 0.000003776 -0.000126092 12 1 -0.000020631 -0.000001571 -0.000026474 13 1 0.000002602 -0.000001118 -0.000009048 14 6 -0.000176450 -0.000003720 -0.000126737 15 1 -0.000020661 0.000001748 -0.000026728 16 1 0.000002922 0.000001054 -0.000009183 17 6 0.000295460 0.000000913 0.000114319 18 1 0.000019000 -0.000001232 0.000017677 19 6 0.000532405 0.000000007 -0.000110410 20 1 0.000053306 0.000000005 -0.000007581 21 1 0.000041191 0.000000003 -0.000018235 22 8 0.000617443 0.000002624 -0.000064990 23 8 0.000617544 -0.000002745 -0.000065260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617544 RMS 0.000185102 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005683294 at pt 17 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 9.79202 # 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 -2.245845 -0.729922 -0.624468 2 6 0 -1.646306 -1.420433 0.357036 3 6 0 -1.645272 1.420548 0.359005 4 6 0 -2.245241 0.731835 -0.623499 5 1 0 -2.762663 -1.221252 -1.445418 6 1 0 -2.761530 1.224680 -1.443873 7 6 0 1.089341 -0.671495 -1.241046 8 1 0 0.588522 -1.448008 -1.777115 9 1 0 -1.643934 2.509404 0.380465 10 1 0 -1.645863 -2.509317 0.377049 11 6 0 -0.920872 0.770346 1.499191 12 1 0 0.131109 1.135244 1.485838 13 1 0 -1.356186 1.136812 2.451951 14 6 0 -0.921122 -0.772342 1.497924 15 1 0 0.130737 -1.137575 1.483387 16 1 0 -1.356022 -1.140222 2.450323 17 6 0 1.089740 0.672952 -1.240141 18 1 0 0.589391 1.450481 -1.775173 19 6 0 2.564707 -0.000795 0.377800 20 1 0 2.291683 -0.001425 1.440343 21 1 0 3.639425 -0.000965 0.153315 22 8 0 1.961473 -1.166371 -0.255622 23 8 0 1.962167 1.165987 -0.254058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341493 0.000000 3 C 2.439760 2.840982 0.000000 4 C 1.461758 2.439761 1.341493 0.000000 5 H 1.087411 2.129499 3.388747 2.181243 0.000000 6 H 2.181243 3.388749 2.129499 1.087411 2.445932 7 C 3.392203 3.255539 3.796697 3.670168 3.896400 8 H 3.142909 3.090278 4.216806 3.756695 3.375186 9 H 3.444622 3.929907 1.089068 2.128207 4.301533 10 H 2.128206 1.089068 3.929906 3.444622 2.495544 11 C 2.918268 2.574934 1.499181 2.502249 4.003670 12 H 3.685397 3.311327 2.122895 3.202981 4.745445 13 H 3.706824 3.318485 2.131784 3.226890 4.767402 14 C 2.502247 1.499179 2.574936 2.918266 3.500864 15 H 3.202714 2.122865 3.310957 3.684961 4.117847 16 H 3.227146 2.131815 3.318858 3.707249 4.142704 17 C 3.670590 3.797260 3.255220 3.392022 4.297808 18 H 3.757238 4.217440 3.090199 3.142920 4.299204 19 C 4.967653 4.443921 4.443477 4.967389 5.761468 20 H 5.038185 4.323759 4.323299 5.037936 5.946596 21 H 5.981031 5.476801 5.476406 5.980780 6.710572 22 O 4.245946 3.668237 4.480906 4.629791 4.871969 23 O 4.630231 4.481526 3.668005 4.245852 5.426072 6 7 8 9 10 6 H 0.000000 7 C 4.297188 0.000000 8 H 4.298507 1.068252 0.000000 9 H 2.495545 4.496465 5.029922 0.000000 10 H 4.301535 3.671125 3.280134 5.018723 0.000000 11 C 3.500867 3.691714 4.234801 2.190591 3.541328 12 H 4.118078 3.408579 4.186799 2.502187 4.203555 13 H 4.142482 4.784224 5.324301 2.501572 4.205163 14 C 4.003669 3.399130 3.668982 3.541331 2.190592 15 H 4.744924 2.925523 3.307084 4.203136 2.502393 16 H 4.767911 4.452607 4.663391 4.205588 2.501379 17 C 3.895920 1.344447 2.244556 3.670407 4.497295 18 H 3.374821 2.244554 2.898490 3.279608 5.030748 19 C 5.760997 2.290678 3.262421 4.900384 4.901182 20 H 5.946175 3.014045 3.917320 4.787137 4.787942 21 H 6.710100 2.982747 3.889537 5.853839 5.854585 22 O 5.425479 1.405908 2.068636 5.187956 3.900852 23 O 4.871593 2.261041 3.322585 3.900173 5.188838 11 12 13 14 15 11 C 0.000000 12 H 1.113550 0.000000 13 H 1.109751 1.773534 0.000000 14 C 1.542689 2.178583 2.178146 0.000000 15 H 2.178599 2.272821 2.884769 1.113560 0.000000 16 H 2.178136 2.884361 2.277035 1.109746 1.773535 17 C 3.399409 2.926371 4.453006 3.691807 3.408122 18 H 3.669460 3.308110 4.663929 4.235063 4.186479 19 C 3.741849 2.905294 4.579263 3.741787 2.904961 20 H 3.304482 2.441755 3.952958 3.304504 2.441798 21 H 4.816909 3.921080 5.615549 4.816803 3.920697 22 O 3.890777 3.417652 4.862351 3.396989 2.525187 23 O 3.397400 2.526056 4.281916 3.891005 3.417491 16 17 18 19 20 16 H 0.000000 17 C 4.784232 0.000000 18 H 5.324584 1.068251 0.000000 19 C 4.578839 2.290676 3.262418 0.000000 20 H 3.952552 3.014041 3.917317 1.097060 0.000000 21 H 5.615038 2.982746 3.889533 1.097913 1.863559 22 O 4.281190 2.261041 3.322584 1.457287 2.083851 23 O 4.862371 1.405906 2.068633 1.457285 2.083849 21 22 23 21 H 0.000000 22 O 2.083489 0.000000 23 O 2.083488 2.332359 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7733581 0.8185493 0.7865927 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1751188861 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000292 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578098767011E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-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. 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 -0.000527211 -0.000006559 0.000119472 2 6 -0.000352582 0.000009390 -0.000003004 3 6 -0.000352159 -0.000009255 -0.000003413 4 6 -0.000526680 0.000006618 0.000119134 5 1 -0.000054192 0.000001609 0.000022850 6 1 -0.000054108 -0.000001584 0.000022725 7 6 0.000251361 -0.000001169 0.000131050 8 1 0.000015552 0.000001486 0.000019570 9 1 -0.000029615 -0.000001014 0.000000493 10 1 -0.000029710 0.000001034 0.000000573 11 6 -0.000138196 0.000004400 -0.000140582 12 1 -0.000018456 -0.000001640 -0.000027487 13 1 0.000006154 -0.000001356 -0.000011408 14 6 -0.000137302 -0.000004403 -0.000141254 15 1 -0.000018522 0.000001822 -0.000027754 16 1 0.000006496 0.000001298 -0.000011575 17 6 0.000251394 0.000000904 0.000130978 18 1 0.000015554 -0.000001518 0.000019554 19 6 0.000495739 0.000000016 -0.000105499 20 1 0.000052136 0.000000006 -0.000007992 21 1 0.000036550 0.000000005 -0.000019203 22 8 0.000553841 0.000003588 -0.000043479 23 8 0.000553955 -0.000003677 -0.000043750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553955 RMS 0.000168632 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 = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007517399 at pt 17 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 10.04969 # 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 -2.260812 -0.729922 -0.621360 2 6 0 -1.655979 -1.420438 0.356878 3 6 0 -1.654928 1.420555 0.358837 4 6 0 -2.260192 0.731837 -0.620401 5 1 0 -2.782109 -1.221243 -1.439497 6 1 0 -2.780935 1.224673 -1.437980 7 6 0 1.095952 -0.671496 -1.237237 8 1 0 0.592519 -1.447993 -1.770923 9 1 0 -1.653698 2.509408 0.380396 10 1 0 -1.655667 -2.509319 0.377005 11 6 0 -0.924341 0.770350 1.495057 12 1 0 0.127662 1.135025 1.476172 13 1 0 -1.354501 1.136799 2.450169 14 6 0 -0.924565 -0.772343 1.493771 15 1 0 0.127325 -1.137310 1.473626 16 1 0 -1.354237 -1.140249 2.448537 17 6 0 1.096352 0.672946 -1.236334 18 1 0 0.593390 1.450457 -1.768986 19 6 0 2.578678 -0.000794 0.374933 20 1 0 2.309477 -0.001423 1.438454 21 1 0 3.652548 -0.000963 0.146460 22 8 0 1.973058 -1.166369 -0.256256 23 8 0 1.973755 1.165982 -0.254698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341486 0.000000 3 C 2.439760 2.840994 0.000000 4 C 1.461759 2.439761 1.341486 0.000000 5 H 1.087426 2.129510 3.388751 2.181246 0.000000 6 H 2.181246 3.388754 2.129509 1.087426 2.445916 7 C 3.413295 3.267298 3.806767 3.689652 3.922052 8 H 3.158896 3.095810 4.220838 3.770056 3.398438 9 H 3.444613 3.929917 1.089067 2.128189 4.301520 10 H 2.128188 1.089067 3.929916 3.444613 2.495534 11 C 2.918251 2.574936 1.499174 2.502228 4.003667 12 H 3.685441 3.311282 2.123110 3.203128 4.745513 13 H 3.706796 3.318467 2.131771 3.226868 4.767382 14 C 2.502225 1.499172 2.574938 2.918249 3.500862 15 H 3.202831 2.123078 3.310869 3.684955 4.118026 16 H 3.227152 2.131805 3.318882 3.707269 4.142727 17 C 3.690092 3.807349 3.266961 3.413096 4.321075 18 H 3.770618 4.221492 3.095716 3.158890 4.317468 19 C 4.994486 4.466322 4.465861 4.994207 5.789619 20 H 5.065677 4.348361 4.347885 5.065415 5.974513 21 H 6.007391 5.499058 5.498647 6.007126 6.738631 22 O 4.271936 3.689226 4.498088 4.653621 4.900478 23 O 4.654079 4.498729 3.688980 4.271829 5.451682 6 7 8 9 10 6 H 0.000000 7 C 4.320417 0.000000 8 H 4.316733 1.068276 0.000000 9 H 2.495535 4.505048 5.033358 0.000000 10 H 4.301522 3.681681 3.285476 5.018728 0.000000 11 C 3.500865 3.691332 4.229484 2.190606 3.541342 12 H 4.118283 3.400543 4.175129 2.502578 4.203531 13 H 4.142480 4.782428 5.318803 2.501507 4.205103 14 C 4.003666 3.398685 3.662824 3.541345 2.190607 15 H 4.744933 2.916162 3.292421 4.203064 2.502808 16 H 4.767949 4.450627 4.657082 4.205577 2.501291 17 C 3.921533 1.344443 2.244553 3.680922 4.505916 18 H 3.398030 2.244551 2.898451 3.284909 5.034218 19 C 5.789117 2.290723 3.262501 4.920788 4.921623 20 H 5.974067 3.013463 3.916709 4.809420 4.810258 21 H 6.738125 2.983356 3.890248 5.874771 5.875555 22 O 5.451054 1.405893 2.068675 5.202886 3.920737 23 O 4.900069 2.261028 3.322592 3.920020 5.203805 11 12 13 14 15 11 C 0.000000 12 H 1.113578 0.000000 13 H 1.109758 1.773551 0.000000 14 C 1.542693 2.178427 2.178157 0.000000 15 H 2.178445 2.272336 2.884617 1.113589 0.000000 16 H 2.178146 2.884162 2.277049 1.109753 1.773551 17 C 3.398997 2.917116 4.451084 3.691401 3.399989 18 H 3.663336 3.293547 4.657675 4.229729 4.174720 19 C 3.757723 2.917240 4.590275 3.757632 2.916835 20 H 3.325119 2.460336 3.967853 3.325118 2.460338 21 H 4.833378 3.934898 5.627799 4.833243 3.934444 22 O 3.900371 3.420995 4.868467 3.407942 2.529836 23 O 3.408391 2.530796 4.288875 3.900578 3.420755 16 17 18 19 20 16 H 0.000000 17 C 4.782399 0.000000 18 H 5.319070 1.068276 0.000000 19 C 4.589772 2.290720 3.262498 0.000000 20 H 3.967366 3.013459 3.916706 1.097062 0.000000 21 H 5.627204 2.983355 3.890244 1.097905 1.863622 22 O 4.288062 2.261027 3.322591 1.457306 2.083823 23 O 4.868441 1.405891 2.068672 1.457304 2.083821 21 22 23 21 H 0.000000 22 O 2.083516 0.000000 23 O 2.083515 2.332352 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7781036 0.8121475 0.7797655 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8057338501 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000267 0.000000 -0.000095 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579104423393E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.86D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.45D-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. 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 -0.000490129 -0.000007992 0.000112713 2 6 -0.000317171 0.000011488 -0.000014238 3 6 -0.000316657 -0.000011375 -0.000014751 4 6 -0.000489515 0.000008024 0.000112329 5 1 -0.000050390 0.000001901 0.000023239 6 1 -0.000050305 -0.000001870 0.000023092 7 6 0.000215228 -0.000001113 0.000142003 8 1 0.000012907 0.000001760 0.000020813 9 1 -0.000026380 -0.000001212 -0.000000491 10 1 -0.000026490 0.000001229 -0.000000394 11 6 -0.000106258 0.000005012 -0.000150682 12 1 -0.000016902 -0.000001708 -0.000027945 13 1 0.000008964 -0.000001587 -0.000013462 14 6 -0.000105372 -0.000005083 -0.000151376 15 1 -0.000017009 0.000001897 -0.000028220 16 1 0.000009328 0.000001537 -0.000013665 17 6 0.000215267 0.000000894 0.000141941 18 1 0.000012909 -0.000001788 0.000020799 19 6 0.000459914 0.000000028 -0.000099947 20 1 0.000050440 0.000000006 -0.000008667 21 1 0.000031971 0.000000005 -0.000019440 22 8 0.000497761 0.000004532 -0.000026693 23 8 0.000497889 -0.000004586 -0.000026956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497889 RMS 0.000154264 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 = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009632692 at pt 34 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.30737 # 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 -2.275970 -0.729921 -0.618235 2 6 0 -1.665417 -1.420442 0.356433 3 6 0 -1.664346 1.420561 0.358379 4 6 0 -2.275330 0.731838 -0.617290 5 1 0 -2.802070 -1.221235 -1.433316 6 1 0 -2.800846 1.224666 -1.431833 7 6 0 1.102077 -0.671497 -1.232864 8 1 0 0.595874 -1.447977 -1.764000 9 1 0 -1.663160 2.509412 0.380005 10 1 0 -1.665179 -2.509320 0.376646 11 6 0 -0.927189 0.770353 1.490338 12 1 0 0.124794 1.134832 1.465601 13 1 0 -1.351871 1.136776 2.447918 14 6 0 -0.927385 -0.772344 1.489030 15 1 0 0.124492 -1.137068 1.462949 16 1 0 -1.351494 -1.140269 2.446281 17 6 0 1.102479 0.672941 -1.231964 18 1 0 0.596746 1.450432 -1.762067 19 6 0 2.592756 -0.000793 0.372018 20 1 0 2.327976 -0.001421 1.436650 21 1 0 3.665633 -0.000961 0.138957 22 8 0 1.984401 -1.166365 -0.256588 23 8 0 1.985102 1.165977 -0.255036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341481 0.000000 3 C 2.439761 2.841004 0.000000 4 C 1.461760 2.439762 1.341481 0.000000 5 H 1.087441 2.129522 3.388757 2.181249 0.000000 6 H 2.181250 3.388760 2.129522 1.087441 2.445902 7 C 3.434004 3.278080 3.816001 3.708795 3.947754 8 H 3.174251 3.100070 4.223932 3.782902 3.421519 9 H 3.444604 3.929925 1.089066 2.128172 4.301508 10 H 2.128171 1.089065 3.929924 3.444604 2.495525 11 C 2.918238 2.574938 1.499168 2.502211 4.003668 12 H 3.685559 3.311274 2.123347 3.203347 4.745662 13 H 3.706725 3.318431 2.131747 3.226802 4.767312 14 C 2.502208 1.499166 2.574940 2.918236 3.500865 15 H 3.203016 2.123312 3.310813 3.685017 4.118277 16 H 3.227119 2.131786 3.318895 3.707253 4.142705 17 C 3.709259 3.816609 3.277719 3.433785 4.344416 18 H 3.783489 4.224612 3.099955 3.174226 4.335647 19 C 5.021626 4.488617 4.488135 5.021329 5.818322 20 H 5.094073 4.373520 4.373024 5.093796 6.003501 21 H 6.033852 5.521080 5.520648 6.033568 6.767001 22 O 4.297910 3.709653 4.514834 4.677455 4.929301 23 O 4.677935 4.515501 3.709388 4.297788 5.477604 6 7 8 9 10 6 H 0.000000 7 C 4.343712 0.000000 8 H 4.334866 1.068301 0.000000 9 H 2.495527 4.512878 5.035962 0.000000 10 H 4.301510 3.691317 3.289555 5.018733 0.000000 11 C 3.500868 3.689536 4.222727 2.190621 3.541355 12 H 4.118563 3.391109 4.162108 2.502952 4.203530 13 H 4.142429 4.779107 5.311771 2.501458 4.205038 14 C 4.003666 3.396704 3.654997 3.541358 2.190622 15 H 4.745014 2.905140 3.275983 4.203009 2.503209 16 H 4.767946 4.447007 4.649021 4.205568 2.501217 17 C 3.947188 1.344438 2.244550 3.690505 4.513794 18 H 3.421061 2.244548 2.898409 3.288934 5.036867 19 C 5.817781 2.290768 3.262584 4.941054 4.941937 20 H 6.003024 3.012995 3.916230 4.832179 4.833058 21 H 6.766454 2.983846 3.890826 5.895432 5.896264 22 O 5.476935 1.405882 2.068720 5.217402 3.940044 23 O 4.928853 2.261016 3.322602 3.939278 5.218370 11 12 13 14 15 11 C 0.000000 12 H 1.113608 0.000000 13 H 1.109766 1.773552 0.000000 14 C 1.542697 2.178290 2.178162 0.000000 15 H 2.178310 2.271901 2.884472 1.113620 0.000000 16 H 2.178151 2.883963 2.277046 1.109760 1.773552 17 C 3.397052 2.906212 4.447527 3.689580 3.390449 18 H 3.655547 3.277222 4.649673 4.222954 4.161600 19 C 3.772972 2.928550 4.600381 3.772850 2.928068 20 H 3.345835 2.479097 3.982389 3.345809 2.479057 21 H 4.849244 3.948108 5.639246 4.849077 3.947579 22 O 3.908961 3.423387 4.873348 3.417738 2.533166 23 O 3.418228 2.534227 4.294438 3.909147 3.423063 16 17 18 19 20 16 H 0.000000 17 C 4.779037 0.000000 18 H 5.312021 1.068301 0.000000 19 C 4.599791 2.290765 3.262580 0.000000 20 H 3.981812 3.012990 3.916226 1.097064 0.000000 21 H 5.638558 2.983845 3.890823 1.097899 1.863689 22 O 4.293528 2.261015 3.322601 1.457326 2.083793 23 O 4.873270 1.405879 2.068717 1.457324 2.083790 21 22 23 21 H 0.000000 22 O 2.083546 0.000000 23 O 2.083545 2.332342 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7833296 0.8060266 0.7731375 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4586163742 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000245 0.000000 -0.000119 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580030087780E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.21D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-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. 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 -0.000454906 -0.000009393 0.000107325 2 6 -0.000286152 0.000013512 -0.000022663 3 6 -0.000285554 -0.000013425 -0.000023285 4 6 -0.000454214 0.000009394 0.000106891 5 1 -0.000046595 0.000002184 0.000023618 6 1 -0.000046509 -0.000002148 0.000023444 7 6 0.000186061 -0.000001052 0.000147669 8 1 0.000010946 0.000001996 0.000021434 9 1 -0.000023552 -0.000001403 -0.000001228 10 1 -0.000023677 0.000001420 -0.000001112 11 6 -0.000080866 0.000005577 -0.000156625 12 1 -0.000015845 -0.000001763 -0.000027859 13 1 0.000011050 -0.000001801 -0.000015174 14 6 -0.000080002 -0.000005719 -0.000157331 15 1 -0.000015997 0.000001958 -0.000028138 16 1 0.000011434 0.000001761 -0.000015416 17 6 0.000186104 0.000000888 0.000147623 18 1 0.000010949 -0.000002019 0.000021422 19 6 0.000424996 0.000000035 -0.000093918 20 1 0.000048289 0.000000007 -0.000009428 21 1 0.000027603 0.000000006 -0.000019094 22 8 0.000448148 0.000005381 -0.000013957 23 8 0.000448289 -0.000005395 -0.000014197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454906 RMS 0.000141531 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 = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011963130 at pt 34 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 10.56507 # 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 -2.291273 -0.729922 -0.615076 2 6 0 -1.674633 -1.420446 0.355745 3 6 0 -1.673536 1.420566 0.357674 4 6 0 -2.290608 0.731840 -0.614148 5 1 0 -2.822451 -1.221229 -1.426881 6 1 0 -2.821167 1.224661 -1.425438 7 6 0 1.107801 -0.671497 -1.228036 8 1 0 0.598719 -1.447958 -1.756491 9 1 0 -1.672333 2.509415 0.379334 10 1 0 -1.674413 -2.509321 0.376014 11 6 0 -0.929492 0.770355 1.485109 12 1 0 0.122421 1.134664 1.454261 13 1 0 -1.348423 1.136741 2.445244 14 6 0 -0.929659 -0.772345 1.483778 15 1 0 0.122156 -1.136851 1.451491 16 1 0 -1.347922 -1.140283 2.443603 17 6 0 1.108204 0.672936 -1.227136 18 1 0 0.599593 1.450406 -1.754562 19 6 0 2.606863 -0.000792 0.369084 20 1 0 2.346969 -0.001420 1.434922 21 1 0 3.678625 -0.000958 0.130972 22 8 0 1.995508 -1.166359 -0.256660 23 8 0 1.996212 1.165971 -0.255113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341477 0.000000 3 C 2.439763 2.841013 0.000000 4 C 1.461762 2.439764 1.341477 0.000000 5 H 1.087455 2.129537 3.388764 2.181254 0.000000 6 H 2.181254 3.388767 2.129537 1.087455 2.445890 7 C 3.454394 3.288043 3.824531 3.727653 3.973491 8 H 3.189115 3.103293 4.226259 3.795349 3.444481 9 H 3.444596 3.929932 1.089064 2.128154 4.301497 10 H 2.128153 1.089064 3.929930 3.444596 2.495517 11 C 2.918228 2.574939 1.499162 2.502199 4.003672 12 H 3.685750 3.311303 2.123606 3.203637 4.745891 13 H 3.706610 3.318377 2.131714 3.226691 4.767193 14 C 2.502195 1.499160 2.574941 2.918226 3.500870 15 H 3.203269 2.123568 3.310790 3.685146 4.118599 16 H 3.227046 2.131756 3.318896 3.707201 4.142636 17 C 3.728146 3.825173 3.287651 3.454150 4.367815 18 H 3.795967 4.226972 3.103151 3.189067 4.353779 19 C 5.048954 4.510744 4.510233 5.048635 5.847427 20 H 5.123134 4.399039 4.398519 5.122839 6.033304 21 H 6.060335 5.542819 5.542360 6.060028 6.795584 22 O 4.323821 3.729549 4.531166 4.701249 4.958342 23 O 4.701757 4.531866 3.729260 4.323680 5.503752 6 7 8 9 10 6 H 0.000000 7 C 4.367056 0.000000 8 H 4.352942 1.068327 0.000000 9 H 2.495519 4.520064 5.037879 0.000000 10 H 4.301499 3.700175 3.292598 5.018737 0.000000 11 C 3.500873 3.686550 4.214773 2.190635 3.541367 12 H 4.118917 3.380519 4.147979 2.503308 4.203553 13 H 4.142328 4.774489 5.303452 2.501427 4.204967 14 C 4.003670 3.393427 3.645783 3.541371 2.190636 15 H 4.745167 2.892735 3.258075 4.202971 2.503595 16 H 4.767902 4.441989 4.639490 4.205561 2.501157 17 C 3.972869 1.344433 2.244546 3.699296 4.521042 18 H 3.443964 2.244544 2.898365 3.291908 5.038840 19 C 5.846842 2.290813 3.262669 4.961125 4.962066 20 H 6.032791 3.012621 3.915862 4.855239 4.856169 21 H 6.794988 2.984235 3.891292 5.915776 5.916668 22 O 5.503033 1.405874 2.068771 5.231525 3.958806 23 O 4.957848 2.261005 3.322613 3.957978 5.232551 11 12 13 14 15 11 C 0.000000 12 H 1.113639 0.000000 13 H 1.109775 1.773537 0.000000 14 C 1.542701 2.178171 2.178162 0.000000 15 H 2.178194 2.271517 2.884331 1.113653 0.000000 16 H 2.178149 2.883763 2.277024 1.109769 1.773536 17 C 3.393814 2.893934 4.442579 3.686568 3.379744 18 H 3.646373 3.259437 4.640207 4.214983 4.147363 19 C 3.787609 2.939272 4.609632 3.787456 2.938708 20 H 3.366504 2.497934 3.996509 3.366453 2.497853 21 H 4.864499 3.960722 5.649905 4.864299 3.960113 22 O 3.916662 3.424969 4.877133 3.426510 2.535369 23 O 3.427044 2.536539 4.298763 3.916827 3.424554 16 17 18 19 20 16 H 0.000000 17 C 4.774374 0.000000 18 H 5.303685 1.068327 0.000000 19 C 4.608947 2.290810 3.262665 0.000000 20 H 3.995831 3.012615 3.915856 1.097067 0.000000 21 H 5.649115 2.984234 3.891289 1.097894 1.863758 22 O 4.297746 2.261004 3.322612 1.457346 2.083760 23 O 4.876998 1.405871 2.068767 1.457344 2.083758 21 22 23 21 H 0.000000 22 O 2.083579 0.000000 23 O 2.083578 2.332331 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7889779 0.8001592 0.7666981 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1314364094 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000226 0.000000 -0.000139 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580883493702E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.18D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-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. 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 -0.000421136 -0.000010706 0.000102928 2 6 -0.000258886 0.000015383 -0.000028575 3 6 -0.000258200 -0.000015327 -0.000029327 4 6 -0.000420376 0.000010674 0.000102458 5 1 -0.000042798 0.000002447 0.000023915 6 1 -0.000042713 -0.000002403 0.000023714 7 6 0.000162898 -0.000000984 0.000148490 8 1 0.000009556 0.000002176 0.000021456 9 1 -0.000021072 -0.000001582 -0.000001755 10 1 -0.000021209 0.000001596 -0.000001619 11 6 -0.000061351 0.000006065 -0.000158645 12 1 -0.000015168 -0.000001797 -0.000027257 13 1 0.000012443 -0.000001986 -0.000016512 14 6 -0.000060527 -0.000006280 -0.000159352 15 1 -0.000015370 0.000001993 -0.000027536 16 1 0.000012841 0.000001959 -0.000016794 17 6 0.000162943 0.000000886 0.000148459 18 1 0.000009559 -0.000002193 0.000021448 19 6 0.000391006 0.000000039 -0.000087498 20 1 0.000045740 0.000000006 -0.000010123 21 1 0.000023561 0.000000007 -0.000018289 22 8 0.000404055 0.000006069 -0.000004695 23 8 0.000404205 -0.000006040 -0.000004892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421136 RMS 0.000130024 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 = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014417651 at pt 25 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 10.82278 # 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 -2.306686 -0.729924 -0.611863 2 6 0 -1.683653 -1.420449 0.354862 3 6 0 -1.682523 1.420570 0.356769 4 6 0 -2.305992 0.731841 -0.610954 5 1 0 -2.843166 -1.221224 -1.420196 6 1 0 -2.841814 1.224655 -1.418801 7 6 0 1.113227 -0.671495 -1.222866 8 1 0 0.601204 -1.447937 -1.748557 9 1 0 -1.681243 2.509417 0.378428 10 1 0 -1.683397 -2.509323 0.375157 11 6 0 -0.931345 0.770357 1.479456 12 1 0 0.120446 1.134523 1.442298 13 1 0 -1.344307 1.136695 2.442204 14 6 0 -0.931482 -0.772347 1.478100 15 1 0 0.120218 -1.136659 1.439400 16 1 0 -1.343673 -1.140287 2.440560 17 6 0 1.113632 0.672933 -1.221968 18 1 0 0.602082 1.450381 -1.746630 19 6 0 2.620937 -0.000790 0.366156 20 1 0 2.366266 -0.001418 1.433256 21 1 0 3.691485 -0.000955 0.122663 22 8 0 2.006398 -1.166352 -0.256519 23 8 0 2.007107 1.165966 -0.254976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341474 0.000000 3 C 2.439764 2.841020 0.000000 4 C 1.461765 2.439766 1.341474 0.000000 5 H 1.087469 2.129552 3.388772 2.181259 0.000000 6 H 2.181259 3.388775 2.129552 1.087469 2.445880 7 C 3.474557 3.297377 3.832519 3.746311 3.999273 8 H 3.203661 3.105753 4.228018 3.807540 3.467406 9 H 3.444588 3.929938 1.089063 2.128137 4.301488 10 H 2.128136 1.089063 3.929936 3.444588 2.495508 11 C 2.918222 2.574939 1.499156 2.502190 4.003678 12 H 3.686015 3.311370 2.123886 3.203997 4.746200 13 H 3.706449 3.318304 2.131669 3.226534 4.767022 14 C 2.502185 1.499154 2.574942 2.918220 3.500878 15 H 3.203588 2.123844 3.310798 3.685341 4.118991 16 H 3.226930 2.131716 3.318884 3.707109 4.142520 17 C 3.746840 3.833203 3.296946 3.474282 4.391284 18 H 3.808196 4.228773 3.105575 3.203585 4.371930 19 C 5.076380 4.532666 4.532121 5.076035 5.876814 20 H 5.152642 4.424752 4.424202 5.152326 6.063687 21 H 6.086787 5.564260 5.563766 6.086454 6.824305 22 O 4.349648 3.748977 4.547134 4.724984 4.987527 23 O 4.725524 4.547874 3.748657 4.349484 5.530060 6 7 8 9 10 6 H 0.000000 7 C 4.390459 0.000000 8 H 4.371025 1.068353 0.000000 9 H 2.495510 4.526743 5.039273 0.000000 10 H 4.301490 3.708422 3.294861 5.018742 0.000000 11 C 3.500882 3.682629 4.205901 2.190648 3.541378 12 H 4.119344 3.369038 4.133011 2.503644 4.203600 13 H 4.142177 4.768833 5.294130 2.501413 4.204891 14 C 4.003676 3.389133 3.635501 3.541383 2.190649 15 H 4.745393 2.879255 3.239030 4.202950 2.503966 16 H 4.767814 4.435855 4.628811 4.205554 2.501112 17 C 3.998586 1.344429 2.244541 3.707460 4.527796 18 H 3.466821 2.244539 2.898319 3.294085 5.040303 19 C 5.876176 2.290857 3.262754 4.980968 4.981979 20 H 6.063134 3.012324 3.915584 4.878451 4.879440 21 H 6.823652 2.984541 3.891665 5.935788 5.936752 22 O 5.529284 1.405868 2.068825 5.245296 3.977081 23 O 4.986981 2.260995 3.322624 3.976177 5.246393 11 12 13 14 15 11 C 0.000000 12 H 1.113670 0.000000 13 H 1.109786 1.773504 0.000000 14 C 1.542704 2.178069 2.178155 0.000000 15 H 2.178095 2.271183 2.884196 1.113685 0.000000 16 H 2.178140 2.883562 2.276983 1.109779 1.773502 17 C 3.389559 2.880589 4.436518 3.682620 3.368141 18 H 3.636132 3.240524 4.629596 4.206093 4.132282 19 C 3.801686 2.949487 4.618118 3.801500 2.948839 20 H 3.387036 2.516774 4.010191 3.386958 2.516653 21 H 4.879177 3.972791 5.659834 4.878943 3.972099 22 O 3.923619 3.425904 4.879995 3.434426 2.536671 23 O 3.435006 2.537956 4.302048 3.923763 3.425397 16 17 18 19 20 16 H 0.000000 17 C 4.768671 0.000000 18 H 5.294344 1.068353 0.000000 19 C 4.617330 2.290854 3.262750 0.000000 20 H 4.009405 3.012318 3.915577 1.097069 0.000000 21 H 5.658934 2.984541 3.891663 1.097889 1.863829 22 O 4.300917 2.260994 3.322623 1.457367 2.083727 23 O 4.879799 1.405864 2.068821 1.457365 2.083725 21 22 23 21 H 0.000000 22 O 2.083614 0.000000 23 O 2.083613 2.332319 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7949828 0.7945078 0.7604278 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8210531702 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000209 0.000000 -0.000155 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.581670034566E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.40D-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. 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 -0.000388450 -0.000011899 0.000099171 2 6 -0.000234797 0.000017044 -0.000032256 3 6 -0.000234030 -0.000017022 -0.000033141 4 6 -0.000387618 0.000011830 0.000098660 5 1 -0.000038998 0.000002679 0.000024070 6 1 -0.000038919 -0.000002627 0.000023844 7 6 0.000144798 -0.000000908 0.000144939 8 1 0.000008626 0.000002290 0.000020917 9 1 -0.000018886 -0.000001742 -0.000002098 10 1 -0.000019036 0.000001752 -0.000001941 11 6 -0.000047032 0.000006453 -0.000157012 12 1 -0.000014770 -0.000001805 -0.000026184 13 1 0.000013191 -0.000002136 -0.000017455 14 6 -0.000046268 -0.000006741 -0.000157703 15 1 -0.000015020 0.000001999 -0.000026455 16 1 0.000013595 0.000002123 -0.000017773 17 6 0.000144846 0.000000892 0.000144944 18 1 0.000008629 -0.000002298 0.000020914 19 6 0.000357915 0.000000043 -0.000080759 20 1 0.000042838 0.000000005 -0.000010634 21 1 0.000019929 0.000000007 -0.000017122 22 8 0.000364656 0.000006547 0.000001609 23 8 0.000364801 -0.000006485 0.000001466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388450 RMS 0.000119403 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 = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016994124 at pt 144 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.08050 # 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 -2.322187 -0.729927 -0.608576 2 6 0 -1.692516 -1.420453 0.353835 3 6 0 -1.691345 1.420572 0.355716 4 6 0 -2.321459 0.731841 -0.607690 5 1 0 -2.864141 -1.221222 -1.413269 6 1 0 -2.862712 1.224650 -1.411930 7 6 0 1.118469 -0.671493 -1.217477 8 1 0 0.603495 -1.447912 -1.740363 9 1 0 -1.689927 2.509419 0.377335 10 1 0 -1.692170 -2.509326 0.374125 11 6 0 -0.932857 0.770358 1.473467 12 1 0 0.118759 1.134405 1.429865 13 1 0 -1.339686 1.136637 2.438860 14 6 0 -0.932963 -0.772349 1.472086 15 1 0 0.118565 -1.136493 1.426831 16 1 0 -1.338911 -1.140282 2.437213 17 6 0 1.118876 0.672932 -1.216578 18 1 0 0.604376 1.450357 -1.738435 19 6 0 2.634935 -0.000789 0.363255 20 1 0 2.385695 -0.001418 1.431640 21 1 0 3.704193 -0.000951 0.114182 22 8 0 2.017106 -1.166345 -0.256216 23 8 0 2.017820 1.165960 -0.254675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341471 0.000000 3 C 2.439766 2.841025 0.000000 4 C 1.461768 2.439768 1.341471 0.000000 5 H 1.087483 2.129567 3.388780 2.181265 0.000000 6 H 2.181265 3.388784 2.129567 1.087482 2.445873 7 C 3.494608 3.306297 3.840146 3.764876 4.025136 8 H 3.218083 3.107746 4.229425 3.819637 3.490399 9 H 3.444580 3.929943 1.089063 2.128119 4.301479 10 H 2.128118 1.089062 3.929941 3.444580 2.495498 11 C 2.918217 2.574939 1.499150 2.502183 4.003686 12 H 3.686351 3.311473 2.124185 3.204427 4.746586 13 H 3.706242 3.318211 2.131613 3.226330 4.766798 14 C 2.502178 1.499148 2.574943 2.918215 3.500888 15 H 3.203973 2.124140 3.310837 3.685603 4.119452 16 H 3.226771 2.131665 3.318857 3.706977 4.142354 17 C 3.765447 3.840883 3.305815 3.494298 4.414853 18 H 3.820339 4.230231 3.107521 3.217975 4.390180 19 C 5.103837 4.554379 4.553791 5.103462 5.906381 20 H 5.182408 4.450520 4.449935 5.182069 6.094441 21 H 6.113185 5.585417 5.584881 6.112820 6.853115 22 O 4.375395 3.768027 4.562807 4.748662 5.016808 23 O 4.749241 4.563597 3.767666 4.375206 5.556485 6 7 8 9 10 6 H 0.000000 7 C 4.413952 0.000000 8 H 4.389197 1.068380 0.000000 9 H 2.495501 4.533068 5.040327 0.000000 10 H 4.301482 3.716251 3.296625 5.018746 0.000000 11 C 3.500891 3.678050 4.196404 2.190661 3.541389 12 H 4.119843 3.356949 4.117484 2.503961 4.203668 13 H 4.141972 4.762422 5.284104 2.501416 4.204809 14 C 4.003684 3.384125 3.624489 3.541395 2.190662 15 H 4.745690 2.865030 3.219201 4.202946 2.504321 16 H 4.767680 4.428909 4.617328 4.205547 2.501081 17 C 4.024375 1.344425 2.244537 3.715187 4.534212 18 H 3.489735 2.244535 2.898270 3.295742 5.041441 19 C 5.905684 2.290901 3.262840 5.000577 5.001671 20 H 6.093842 3.012089 3.915378 4.901689 4.902746 21 H 6.852398 2.984780 3.891961 5.955479 5.956530 22 O 5.555642 1.405863 2.068881 5.258775 3.994954 23 O 5.016202 2.260985 3.322637 3.993959 5.259957 11 12 13 14 15 11 C 0.000000 12 H 1.113699 0.000000 13 H 1.109799 1.773454 0.000000 14 C 1.542708 2.177984 2.178142 0.000000 15 H 2.178013 2.270900 2.884063 1.113715 0.000000 16 H 2.178125 2.883358 2.276920 1.109791 1.773450 17 C 3.384589 2.866505 4.429647 3.678016 3.355927 18 H 3.625162 3.220834 4.618180 4.196580 4.116638 19 C 3.815281 2.959301 4.625957 3.815063 2.958569 20 H 3.407370 2.535567 4.023447 3.407267 2.535408 21 H 4.893343 3.984394 5.669123 4.893075 3.983620 22 O 3.930000 3.426375 4.882132 3.441682 2.537320 23 O 3.442306 2.538721 4.304514 3.930124 3.425773 16 17 18 19 20 16 H 0.000000 17 C 4.762210 0.000000 18 H 5.284298 1.068379 0.000000 19 C 4.625061 2.290897 3.262836 0.000000 20 H 4.022546 3.012082 3.915370 1.097071 0.000000 21 H 5.668108 2.984779 3.891960 1.097885 1.863902 22 O 4.303265 2.260985 3.322636 1.457387 2.083692 23 O 4.881871 1.405858 2.068876 1.457385 2.083689 21 22 23 21 H 0.000000 22 O 2.083650 0.000000 23 O 2.083649 2.332306 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8012738 0.7890278 0.7543004 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5237183567 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000197 0.000000 -0.000167 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582393284619E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.38D-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. 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 -0.000356540 -0.000012930 0.000095724 2 6 -0.000213358 0.000018444 -0.000033968 3 6 -0.000212523 -0.000018460 -0.000034996 4 6 -0.000355649 0.000012824 0.000095183 5 1 -0.000035199 0.000002873 0.000024036 6 1 -0.000035127 -0.000002811 0.000023783 7 6 0.000130862 -0.000000833 0.000137576 8 1 0.000008053 0.000002330 0.000019868 9 1 -0.000016952 -0.000001878 -0.000002280 10 1 -0.000017112 0.000001884 -0.000002103 11 6 -0.000037197 0.000006726 -0.000152051 12 1 -0.000014559 -0.000001787 -0.000024696 13 1 0.000013356 -0.000002246 -0.000017999 14 6 -0.000036522 -0.000007086 -0.000152707 15 1 -0.000014857 0.000001973 -0.000024954 16 1 0.000013759 0.000002248 -0.000018351 17 6 0.000130918 0.000000903 0.000137613 18 1 0.000008055 -0.000002329 0.000019875 19 6 0.000325694 0.000000036 -0.000073730 20 1 0.000039635 0.000000002 -0.000010882 21 1 0.000016754 0.000000008 -0.000015678 22 8 0.000329187 0.000006804 0.000005396 23 8 0.000329320 -0.000006695 0.000005341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356540 RMS 0.000109402 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 = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019737395 at pt 191 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 11.33824 # 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 -2.337761 -0.729931 -0.605192 2 6 0 -1.701269 -1.420457 0.352717 3 6 0 -1.700049 1.420572 0.354564 4 6 0 -2.336995 0.731841 -0.604335 5 1 0 -2.885313 -1.221222 -1.406108 6 1 0 -2.883796 1.224645 -1.404833 7 6 0 1.123650 -0.671488 -1.211990 8 1 0 0.605761 -1.447884 -1.732079 9 1 0 -1.698435 2.509419 0.376107 10 1 0 -1.700782 -2.509330 0.372970 11 6 0 -0.934141 0.770357 1.467236 12 1 0 0.117244 1.134311 1.417113 13 1 0 -1.334730 1.136568 2.435278 14 6 0 -0.934218 -0.772353 1.465830 15 1 0 0.117082 -1.136353 1.413936 16 1 0 -1.333808 -1.140267 2.433630 17 6 0 1.124058 0.672933 -1.211089 18 1 0 0.606645 1.450336 -1.730145 19 6 0 2.648824 -0.000787 0.360404 20 1 0 2.405100 -0.001419 1.430062 21 1 0 3.716745 -0.000948 0.105676 22 8 0 2.027676 -1.166336 -0.255802 23 8 0 2.028395 1.165956 -0.254260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341469 0.000000 3 C 2.439769 2.841030 0.000000 4 C 1.461772 2.439771 1.341469 0.000000 5 H 1.087495 2.129582 3.388789 2.181271 0.000000 6 H 2.181272 3.388793 2.129582 1.087495 2.445868 7 C 3.514681 3.315031 3.847608 3.783469 4.051132 8 H 3.232592 3.109584 4.230707 3.831817 3.513578 9 H 3.444572 3.929947 1.089062 2.128100 4.301471 10 H 2.128099 1.089061 3.929945 3.444572 2.495487 11 C 2.918214 2.574938 1.499145 2.502177 4.003694 12 H 3.686756 3.311611 2.124503 3.204922 4.747048 13 H 3.705988 3.318100 2.131545 3.226079 4.766521 14 C 2.502173 1.499142 2.574943 2.918212 3.500898 15 H 3.204421 2.124454 3.310907 3.685927 4.119980 16 H 3.226568 2.131603 3.318816 3.706805 4.142138 17 C 3.784089 3.848408 3.314486 3.514329 4.438571 18 H 3.832572 4.231576 3.109299 3.232445 4.408627 19 C 5.131282 4.575896 4.575259 5.130872 5.936050 20 H 5.212267 4.476228 4.475602 5.211901 6.125378 21 H 6.139527 5.606327 5.605740 6.139125 6.881986 22 O 4.401087 3.786806 4.578272 4.772306 5.046155 23 O 4.772930 4.579121 3.786396 4.400868 5.583001 6 7 8 9 10 6 H 0.000000 7 C 4.437582 0.000000 8 H 4.407551 1.068406 0.000000 9 H 2.495490 4.539206 5.041232 0.000000 10 H 4.301474 3.723866 3.298187 5.018751 0.000000 11 C 3.500902 3.673101 4.186587 2.190673 3.541399 12 H 4.120410 3.344540 4.101681 2.504258 4.203757 13 H 4.141716 4.755550 5.273685 2.501437 4.204721 14 C 4.003693 3.378715 3.613101 3.541405 2.190675 15 H 4.746055 2.850398 3.198948 4.202957 2.504658 16 H 4.767501 4.421470 4.605397 4.205539 2.501065 17 C 4.050286 1.344421 2.244532 3.722679 4.540458 18 H 3.512825 2.244530 2.898220 3.297173 5.042446 19 C 5.935286 2.290942 3.262925 5.019964 5.021157 20 H 6.124727 3.011901 3.915229 4.924849 4.925986 21 H 6.881195 2.984964 3.892196 5.974885 5.976037 22 O 5.582080 1.405857 2.068938 5.272039 4.012528 23 O 5.045481 2.260976 3.322649 4.011424 5.273320 11 12 13 14 15 11 C 0.000000 12 H 1.113726 0.000000 13 H 1.109814 1.773385 0.000000 14 C 1.542710 2.177915 2.178122 0.000000 15 H 2.177947 2.270666 2.883932 1.113742 0.000000 16 H 2.178103 2.883151 2.276835 1.109806 1.773379 17 C 3.379216 2.852015 4.422283 3.673043 3.343392 18 H 3.613812 3.200722 4.606315 4.186748 4.100717 19 C 3.828495 2.968834 4.633290 3.828246 2.968022 20 H 3.427470 2.554278 4.036311 3.427341 2.554087 21 H 4.907086 3.995633 5.677885 4.906785 3.994779 22 O 3.935988 3.426568 4.883753 3.448486 2.537576 23 O 3.449154 2.539092 4.306400 3.936093 3.425875 16 17 18 19 20 16 H 0.000000 17 C 4.755289 0.000000 18 H 5.273860 1.068406 0.000000 19 C 4.632281 2.290938 3.262920 0.000000 20 H 4.035289 3.011893 3.915219 1.097073 0.000000 21 H 5.676750 2.984964 3.892195 1.097880 1.863976 22 O 4.305031 2.260975 3.322648 1.457408 2.083655 23 O 4.883423 1.405852 2.068933 1.457406 2.083653 21 22 23 21 H 0.000000 22 O 2.083687 0.000000 23 O 2.083685 2.332293 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077757 0.7836705 0.7482856 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2352994234 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583055542169E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.36D-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. 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 -0.000325206 -0.000013770 0.000092301 2 6 -0.000194096 0.000019546 -0.000033983 3 6 -0.000193204 -0.000019609 -0.000035153 4 6 -0.000324262 0.000013627 0.000091733 5 1 -0.000031413 0.000003023 0.000023778 6 1 -0.000031350 -0.000002951 0.000023501 7 6 0.000120221 -0.000000751 0.000127007 8 1 0.000007738 0.000002294 0.000018379 9 1 -0.000015232 -0.000001986 -0.000002325 10 1 -0.000015399 0.000001987 -0.000002124 11 6 -0.000031095 0.000006888 -0.000144165 12 1 -0.000014460 -0.000001746 -0.000022871 13 1 0.000013021 -0.000002315 -0.000018158 14 6 -0.000030525 -0.000007307 -0.000144765 15 1 -0.000014799 0.000001921 -0.000023109 16 1 0.000013412 0.000002332 -0.000018536 17 6 0.000120263 0.000000915 0.000127091 18 1 0.000007742 -0.000002285 0.000018396 19 6 0.000294325 0.000000036 -0.000066449 20 1 0.000036183 -0.000000001 -0.000010817 21 1 0.000014061 0.000000008 -0.000014036 22 8 0.000296969 0.000006820 0.000007126 23 8 0.000297105 -0.000006676 0.000007179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325206 RMS 0.000099837 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 = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022513327 at pt 191 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 11.59598 # 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 -2.353402 -0.729936 -0.601695 2 6 0 -1.709967 -1.420462 0.351562 3 6 0 -1.708689 1.420571 0.353367 4 6 0 -2.352592 0.731839 -0.600870 5 1 0 -2.906624 -1.221225 -1.398723 6 1 0 -2.905009 1.224640 -1.397522 7 6 0 1.128893 -0.671481 -1.206528 8 1 0 0.608173 -1.447852 -1.723873 9 1 0 -1.706824 2.509419 0.374794 10 1 0 -1.709292 -2.509335 0.371745 11 6 0 -0.935313 0.770356 1.460854 12 1 0 0.115787 1.134237 1.404188 13 1 0 -1.329604 1.136489 2.431526 14 6 0 -0.935364 -0.772356 1.459424 15 1 0 0.115652 -1.136238 1.400865 16 1 0 -1.328532 -1.140240 2.429880 17 6 0 1.129303 0.672937 -1.205622 18 1 0 0.609060 1.450317 -1.721928 19 6 0 2.662581 -0.000786 0.357622 20 1 0 2.424338 -0.001422 1.428516 21 1 0 3.729145 -0.000944 0.097289 22 8 0 2.038156 -1.166328 -0.255325 23 8 0 2.038880 1.165953 -0.253778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341467 0.000000 3 C 2.439771 2.841035 0.000000 4 C 1.461776 2.439773 1.341466 0.000000 5 H 1.087507 2.129597 3.388798 2.181279 0.000000 6 H 2.181279 3.388803 2.129596 1.087507 2.445865 7 C 3.534915 3.323814 3.855105 3.802219 4.077323 8 H 3.247401 3.111583 4.232095 3.844258 3.537073 9 H 3.444564 3.929952 1.089060 2.128081 4.301463 10 H 2.128080 1.089060 3.929950 3.444564 2.495474 11 C 2.918212 2.574937 1.499139 2.502173 4.003703 12 H 3.687222 3.311781 2.124836 3.205477 4.747577 13 H 3.705690 3.317970 2.131467 3.225783 4.766195 14 C 2.502168 1.499136 2.574942 2.918210 3.500908 15 H 3.204927 2.124783 3.311004 3.686310 4.120567 16 H 3.226322 2.131531 3.318762 3.706592 4.141876 17 C 3.802896 3.855982 3.323192 3.534514 4.462494 18 H 3.845076 4.233039 3.111222 3.247209 4.427373 19 C 5.158686 4.597249 4.596551 5.158237 5.965758 20 H 5.242069 4.501775 4.501103 5.241673 6.156327 21 H 6.165824 5.627044 5.626395 6.165381 6.910902 22 O 4.426758 3.805432 4.593626 4.795946 5.075551 23 O 4.796622 4.594544 3.804962 4.426506 5.609592 6 7 8 9 10 6 H 0.000000 7 C 4.461403 0.000000 8 H 4.426191 1.068432 0.000000 9 H 2.495477 4.545327 5.042183 0.000000 10 H 4.301466 3.731480 3.299849 5.018756 0.000000 11 C 3.500912 3.668074 4.176755 2.190684 3.541409 12 H 4.121039 3.332093 4.085877 2.504534 4.203864 13 H 4.141410 4.748516 5.263187 2.501476 4.204628 14 C 4.003703 3.373223 3.601691 3.541416 2.190686 15 H 4.746483 2.835692 3.178626 4.202982 2.504976 16 H 4.767278 4.413857 4.593377 4.205532 2.501064 17 C 4.076380 1.344419 2.244528 3.730147 4.546709 18 H 3.536220 2.244525 2.898170 3.298676 5.043518 19 C 5.964919 2.290981 3.263007 5.039159 5.040466 20 H 6.155620 3.011746 3.915120 4.947843 4.949070 21 H 6.910029 2.985108 3.892382 5.994054 5.995327 22 O 5.608584 1.405851 2.068994 5.285171 4.029919 23 O 5.074803 2.260967 3.322661 4.028685 5.286569 11 12 13 14 15 11 C 0.000000 12 H 1.113747 0.000000 13 H 1.109831 1.773298 0.000000 14 C 1.542713 2.177859 2.178095 0.000000 15 H 2.177895 2.270478 2.883803 1.113765 0.000000 16 H 2.178075 2.882941 2.276730 1.109822 1.773290 17 C 3.373755 2.837449 4.414743 3.667996 3.330822 18 H 3.602435 3.180539 4.594355 4.176904 4.084796 19 C 3.841435 2.978211 4.640261 3.841158 2.977323 20 H 3.447309 2.572882 4.048821 3.447157 2.572664 21 H 4.920506 4.006616 5.686243 4.920176 4.005687 22 O 3.941767 3.426672 4.885073 3.455054 2.537694 23 O 3.455761 2.539319 4.307948 3.941856 3.425891 16 17 18 19 20 16 H 0.000000 17 C 4.748204 0.000000 18 H 5.263341 1.068432 0.000000 19 C 4.639137 2.290977 3.263002 0.000000 20 H 4.047675 3.011736 3.915109 1.097075 0.000000 21 H 5.684987 2.985107 3.892382 1.097876 1.864051 22 O 4.306460 2.260966 3.322660 1.457429 2.083618 23 O 4.884671 1.405845 2.068988 1.457427 2.083616 21 22 23 21 H 0.000000 22 O 2.083723 0.000000 23 O 2.083721 2.332281 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144102 0.7783863 0.7423523 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9515178436 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583658358822E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-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. 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 -0.000294366 -0.000014388 0.000088667 2 6 -0.000176576 0.000020330 -0.000032581 3 6 -0.000175642 -0.000020437 -0.000033902 4 6 -0.000293369 0.000014208 0.000088082 5 1 -0.000027664 0.000003126 0.000023280 6 1 -0.000027615 -0.000003046 0.000022980 7 6 0.000112002 -0.000000656 0.000113922 8 1 0.000007587 0.000002184 0.000016536 9 1 -0.000013690 -0.000002062 -0.000002253 10 1 -0.000013860 0.000002057 -0.000002030 11 6 -0.000027915 0.000006936 -0.000133862 12 1 -0.000014404 -0.000001689 -0.000020797 13 1 0.000012283 -0.000002342 -0.000017966 14 6 -0.000027466 -0.000007413 -0.000134394 15 1 -0.000014782 0.000001850 -0.000021011 16 1 0.000012657 0.000002378 -0.000018362 17 6 0.000112030 0.000000921 0.000114067 18 1 0.000007591 -0.000002165 0.000016565 19 6 0.000263830 0.000000019 -0.000058973 20 1 0.000032549 -0.000000004 -0.000010415 21 1 0.000011840 0.000000009 -0.000012262 22 8 0.000267432 0.000006606 0.000007262 23 8 0.000267550 -0.000006422 0.000007448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294366 RMS 0.000090597 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025322153 at pt 191 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 11.85373 # 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 -2.369105 -0.729944 -0.598066 2 6 0 -1.718664 -1.420469 0.350422 3 6 0 -1.717319 1.420569 0.352176 4 6 0 -2.368244 0.731835 -0.597280 5 1 0 -2.928024 -1.221231 -1.391127 6 1 0 -2.926298 1.224633 -1.390011 7 6 0 1.134321 -0.671472 -1.201210 8 1 0 0.610899 -1.447816 -1.715913 9 1 0 -1.715152 2.509418 0.373449 10 1 0 -1.717761 -2.509342 0.370506 11 6 0 -0.936485 0.770353 1.454409 12 1 0 0.114280 1.134182 1.391224 13 1 0 -1.324466 1.136402 2.427675 14 6 0 -0.936512 -0.772361 1.452958 15 1 0 0.114165 -1.136147 1.387752 16 1 0 -1.323243 -1.140202 2.426035 17 6 0 1.134733 0.672945 -1.200295 18 1 0 0.611788 1.450304 -1.713950 19 6 0 2.676188 -0.000785 0.354934 20 1 0 2.443269 -0.001429 1.427001 21 1 0 3.741404 -0.000940 0.089163 22 8 0 2.048594 -1.166318 -0.254835 23 8 0 2.049323 1.165951 -0.253276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341464 0.000000 3 C 2.439773 2.841039 0.000000 4 C 1.461780 2.439776 1.341464 0.000000 5 H 1.087519 2.129609 3.388808 2.181287 0.000000 6 H 2.181287 3.388813 2.129609 1.087518 2.445865 7 C 3.555446 3.332879 3.862835 3.821252 4.103772 8 H 3.262720 3.114057 4.233819 3.857138 3.561011 9 H 3.444556 3.929956 1.089059 2.128061 4.301456 10 H 2.128060 1.089059 3.929954 3.444557 2.495459 11 C 2.918210 2.574936 1.499133 2.502169 4.003712 12 H 3.687742 3.311977 2.125181 3.206082 4.748164 13 H 3.705351 3.317825 2.131380 3.225446 4.765824 14 C 2.502163 1.499130 2.574941 2.918209 3.500917 15 H 3.205480 2.125125 3.311125 3.686742 4.121203 16 H 3.226038 2.131449 3.318694 3.706344 4.141571 17 C 3.821996 3.863803 3.332162 3.554989 4.486681 18 H 3.858031 4.234852 3.113599 3.262474 4.446524 19 C 5.186026 4.618468 4.617701 5.185532 5.995449 20 H 5.271677 4.527073 4.526347 5.271248 6.187127 21 H 6.192096 5.647625 5.646904 6.191605 6.939858 22 O 4.452448 3.824024 4.608964 4.819618 5.104987 23 O 4.820353 4.609961 3.823479 4.452156 5.636250 6 7 8 9 10 6 H 0.000000 7 C 4.485475 0.000000 8 H 4.445217 1.068457 0.000000 9 H 2.495463 4.551605 5.043376 0.000000 10 H 4.301460 3.739308 3.301914 5.018762 0.000000 11 C 3.500922 3.663251 4.167207 2.190695 3.541418 12 H 4.121719 3.319877 4.070337 2.504788 4.203987 13 H 4.141060 4.741608 5.252917 2.501530 4.204530 14 C 4.003712 3.367957 3.590608 3.541426 2.190697 15 H 4.746964 2.821235 3.158579 4.203018 2.505276 16 H 4.767015 4.406385 4.581622 4.205524 2.501077 17 C 4.102722 1.344417 2.244524 3.737800 4.553140 18 H 3.560044 2.244521 2.898120 3.300546 5.044853 19 C 5.994526 2.291017 3.263085 5.058195 5.059633 20 H 6.186359 3.011610 3.915038 4.970593 4.971919 21 H 6.938893 2.985223 3.892533 6.013046 6.014459 22 O 5.635142 1.405843 2.069048 5.298261 4.047245 23 O 5.104157 2.260958 3.322672 4.045857 5.299793 11 12 13 14 15 11 C 0.000000 12 H 1.113764 0.000000 13 H 1.109850 1.773196 0.000000 14 C 1.542715 2.177815 2.178063 0.000000 15 H 2.177855 2.270332 2.883674 1.113783 0.000000 16 H 2.178040 2.882728 2.276605 1.109840 1.773185 17 C 3.368514 2.823125 4.407337 3.663156 3.318488 18 H 3.591376 3.160626 4.582649 4.167346 4.069142 19 C 3.854207 2.987545 4.647008 3.853905 2.986591 20 H 3.466863 2.591348 4.061014 3.466689 2.591111 21 H 4.933704 4.017449 5.694315 4.933348 4.016453 22 O 3.947519 3.426862 4.886298 3.461591 2.537916 23 O 3.462331 2.539642 4.309387 3.947594 3.425998 16 17 18 19 20 16 H 0.000000 17 C 4.741246 0.000000 18 H 5.253050 1.068457 0.000000 19 C 4.645769 2.291012 3.263080 0.000000 20 H 4.059739 3.011599 3.915025 1.097077 0.000000 21 H 5.692937 2.985223 3.892534 1.097870 1.864126 22 O 4.307786 2.260957 3.322671 1.457450 2.083580 23 O 4.885820 1.405836 2.069042 1.457448 2.083578 21 22 23 21 H 0.000000 22 O 2.083758 0.000000 23 O 2.083756 2.332270 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8210970 0.7731287 0.7364713 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6682117744 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584203016409E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-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. 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 -0.000264061 -0.000014781 0.000084659 2 6 -0.000160385 0.000020786 -0.000030079 3 6 -0.000159426 -0.000020939 -0.000031546 4 6 -0.000263020 0.000014567 0.000084059 5 1 -0.000023995 0.000003181 0.000022539 6 1 -0.000023957 -0.000003090 0.000022218 7 6 0.000105374 -0.000000568 0.000099149 8 1 0.000007516 0.000002010 0.000014429 9 1 -0.000012295 -0.000002113 -0.000002091 10 1 -0.000012466 0.000002099 -0.000001845 11 6 -0.000026805 0.000006892 -0.000121765 12 1 -0.000014340 -0.000001625 -0.000018574 13 1 0.000011254 -0.000002333 -0.000017475 14 6 -0.000026479 -0.000007413 -0.000122218 15 1 -0.000014747 0.000001770 -0.000018763 16 1 0.000011606 0.000002383 -0.000017884 17 6 0.000105404 0.000000937 0.000099344 18 1 0.000007520 -0.000001983 0.000014474 19 6 0.000234284 0.000000009 -0.000051345 20 1 0.000028807 -0.000000008 -0.000009682 21 1 0.000010079 0.000000010 -0.000010439 22 8 0.000240014 0.000006168 0.000006249 23 8 0.000240119 -0.000005958 0.000006586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264061 RMS 0.000081634 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 = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028186288 at pt 143 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 12.11148 # 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 -2.384864 -0.729955 -0.594293 2 6 0 -1.727413 -1.420477 0.349347 3 6 0 -1.725988 1.420565 0.351038 4 6 0 -2.383946 0.731830 -0.593553 5 1 0 -2.949463 -1.221241 -1.383334 6 1 0 -2.947615 1.224625 -1.382317 7 6 0 1.140045 -0.671459 -1.196152 8 1 0 0.614093 -1.447774 -1.708364 9 1 0 -1.723477 2.509416 0.372122 10 1 0 -1.726248 -2.509351 0.369306 11 6 0 -0.937756 0.770350 1.447984 12 1 0 0.112626 1.134141 1.378341 13 1 0 -1.319452 1.136309 2.423790 14 6 0 -0.937762 -0.772366 1.446514 15 1 0 0.112524 -1.136077 1.374717 16 1 0 -1.318075 -1.140153 2.422161 17 6 0 1.140458 0.672958 -1.195224 18 1 0 0.614984 1.450297 -1.706372 19 6 0 2.689621 -0.000786 0.352368 20 1 0 2.461757 -0.001440 1.425522 21 1 0 3.753531 -0.000936 0.081439 22 8 0 2.059032 -1.166309 -0.254371 23 8 0 2.059766 1.165951 -0.252793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341461 0.000000 3 C 2.439775 2.841043 0.000000 4 C 1.461785 2.439779 1.341461 0.000000 5 H 1.087530 2.129621 3.388817 2.181296 0.000000 6 H 2.181296 3.388822 2.129621 1.087529 2.445867 7 C 3.576401 3.342441 3.870983 3.840685 4.130541 8 H 3.278744 3.117301 4.236093 3.870622 3.585511 9 H 3.444548 3.929961 1.089058 2.128041 4.301450 10 H 2.128039 1.089058 3.929958 3.444549 2.495442 11 C 2.918207 2.574934 1.499127 2.502164 4.003719 12 H 3.688305 3.312196 2.125533 3.206725 4.748796 13 H 3.704978 3.317664 2.131284 3.225075 4.765414 14 C 2.502158 1.499124 2.574940 2.918206 3.500925 15 H 3.206070 2.125473 3.311263 3.687211 4.121876 16 H 3.225724 2.131360 3.318617 3.706067 4.141231 17 C 3.841507 3.872061 3.341610 3.575878 4.511189 18 H 3.871602 4.237233 3.116723 3.278436 4.466178 19 C 5.213277 4.639582 4.638733 5.212733 6.025068 20 H 5.300955 4.552029 4.551244 5.300490 6.217627 21 H 6.218358 5.668123 5.667317 6.217812 6.968848 22 O 4.478188 3.842687 4.624372 4.843349 5.134452 23 O 4.844153 4.625462 3.842053 4.477851 5.662966 6 7 8 9 10 6 H 0.000000 7 C 4.509851 0.000000 8 H 4.464727 1.068481 0.000000 9 H 2.495447 4.558203 5.044998 0.000000 10 H 4.301453 3.747552 3.304671 5.018768 0.000000 11 C 3.500929 3.658897 4.158226 2.190706 3.541426 12 H 4.122437 3.308141 4.055305 2.505021 4.204122 13 H 4.140672 4.735096 5.243164 2.501600 4.204428 14 C 4.003720 3.363206 3.580179 3.541435 2.190708 15 H 4.747484 2.807319 3.139126 4.203061 2.505556 16 H 4.766721 4.399343 4.570463 4.205516 2.501103 17 C 4.129368 1.344417 2.244522 3.745835 4.559918 18 H 3.584417 2.244518 2.898072 3.303069 5.046644 19 C 6.024052 2.291049 3.263160 5.077100 5.078690 20 H 6.216792 3.011482 3.914969 4.993019 4.994456 21 H 6.967779 2.985323 3.892661 6.031914 6.033490 22 O 5.661744 1.405832 2.069098 5.311386 4.064613 23 O 5.133529 2.260949 3.322682 4.063046 5.313074 11 12 13 14 15 11 C 0.000000 12 H 1.113775 0.000000 13 H 1.109871 1.773081 0.000000 14 C 1.542717 2.177782 2.178025 0.000000 15 H 2.177825 2.270222 2.883548 1.113796 0.000000 16 H 2.178000 2.882513 2.276463 1.109861 1.773067 17 C 3.363779 2.809336 4.400354 3.658790 3.306638 18 H 3.580962 3.141300 4.571527 4.158358 4.053999 19 C 3.866897 2.996930 4.653648 3.866575 2.995917 20 H 3.486094 2.609634 4.072905 3.485900 2.609383 21 H 4.946767 4.028219 5.702201 4.946390 4.027164 22 O 3.953404 3.427290 4.887612 3.468282 2.538452 23 O 3.469046 2.540269 4.310927 3.953466 3.426350 16 17 18 19 20 16 H 0.000000 17 C 4.734684 0.000000 18 H 5.243274 1.068481 0.000000 19 C 4.652293 2.291044 3.263154 0.000000 20 H 4.071497 3.011471 3.914955 1.097078 0.000000 21 H 5.700701 2.985323 3.892663 1.097865 1.864200 22 O 4.309218 2.260948 3.322681 1.457471 2.083542 23 O 4.887055 1.405825 2.069091 1.457469 2.083541 21 22 23 21 H 0.000000 22 O 2.083793 0.000000 23 O 2.083790 2.332261 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8277559 0.7678572 0.7306185 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3816291641 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000186 0.000000 -0.000179 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584690913042E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-04 Max=5.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.29D-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. 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 -0.000234449 -0.000014937 0.000080178 2 6 -0.000145183 0.000020923 -0.000026814 3 6 -0.000144204 -0.000021133 -0.000028443 4 6 -0.000233373 0.000014699 0.000079575 5 1 -0.000020447 0.000003192 0.000021580 6 1 -0.000020426 -0.000003090 0.000021237 7 6 0.000099568 -0.000000482 0.000083509 8 1 0.000007438 0.000001778 0.000012177 9 1 -0.000011013 -0.000002130 -0.000001863 10 1 -0.000011182 0.000002112 -0.000001592 11 6 -0.000026905 0.000006765 -0.000108581 12 1 -0.000014218 -0.000001559 -0.000016307 13 1 0.000010057 -0.000002292 -0.000016752 14 6 -0.000026679 -0.000007332 -0.000108962 15 1 -0.000014658 0.000001690 -0.000016473 16 1 0.000010390 0.000002361 -0.000017176 17 6 0.000099586 0.000000952 0.000083757 18 1 0.000007447 -0.000001744 0.000012233 19 6 0.000205814 -0.000000006 -0.000043672 20 1 0.000025045 -0.000000014 -0.000008648 21 1 0.000008729 0.000000010 -0.000008635 22 8 0.000214279 0.000005546 0.000004584 23 8 0.000214383 -0.000005311 0.000005089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234449 RMS 0.000072954 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031158626 at pt 143 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 12.36922 # 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 -2.400672 -0.729968 -0.590365 2 6 0 -1.736256 -1.420487 0.348382 3 6 0 -1.734736 1.420560 0.349995 4 6 0 -2.399688 0.731822 -0.589679 5 1 0 -2.970899 -1.221256 -1.375361 6 1 0 -2.968912 1.224614 -1.374459 7 6 0 1.146163 -0.671442 -1.191461 8 1 0 0.617894 -1.447727 -1.701377 9 1 0 -1.731848 2.509412 0.370858 10 1 0 -1.734808 -2.509361 0.368198 11 6 0 -0.939203 0.770345 1.441650 12 1 0 0.110750 1.134112 1.365631 13 1 0 -1.314669 1.136211 2.419930 14 6 0 -0.939192 -0.772372 1.440164 15 1 0 0.110655 -1.136026 1.361851 16 1 0 -1.313132 -1.140097 2.418319 17 6 0 1.146577 0.672977 -1.190515 18 1 0 0.618786 1.450299 -1.699344 19 6 0 2.702852 -0.000788 0.349958 20 1 0 2.479664 -0.001458 1.424096 21 1 0 3.765529 -0.000932 0.074257 22 8 0 2.069500 -1.166299 -0.253970 23 8 0 2.070238 1.165954 -0.252362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341458 0.000000 3 C 2.439778 2.841047 0.000000 4 C 1.461791 2.439781 1.341457 0.000000 5 H 1.087540 2.129630 3.388826 2.181305 0.000000 6 H 2.181306 3.388832 2.129631 1.087539 2.445871 7 C 3.597885 3.352689 3.879709 3.860615 4.157681 8 H 3.295643 3.121582 4.239112 3.884856 3.610680 9 H 3.444540 3.929965 1.089056 2.128020 4.301443 10 H 2.128017 1.089056 3.929963 3.444541 2.495423 11 C 2.918203 2.574931 1.499120 2.502158 4.003725 12 H 3.688896 3.312432 2.125885 3.207394 4.749459 13 H 3.704578 3.317492 2.131183 3.224677 4.764975 14 C 2.502152 1.499117 2.574939 2.918203 3.500930 15 H 3.206679 2.125821 3.311412 3.687702 4.122568 16 H 3.225387 2.131266 3.318535 3.705770 4.140868 17 C 3.861529 3.880917 3.351719 3.597285 4.536066 18 H 3.885939 4.240379 3.120856 3.295262 4.486425 19 C 5.240407 4.660603 4.659659 5.239804 6.054562 20 H 5.329771 4.576547 4.575696 5.329265 6.247680 21 H 6.244617 5.688578 5.687670 6.244008 6.997860 22 O 4.503996 3.861505 4.639917 4.867156 5.163929 23 O 4.868038 4.641116 3.860762 4.503608 5.689724 6 7 8 9 10 6 H 0.000000 7 C 4.534574 0.000000 8 H 4.484804 1.068504 0.000000 9 H 2.495429 4.565262 5.047217 0.000000 10 H 4.301446 3.756392 3.308386 5.018775 0.000000 11 C 3.500935 3.655239 4.150062 2.190716 3.541435 12 H 4.123179 3.297094 4.040994 2.505233 4.204267 13 H 4.140256 4.729212 5.234187 2.501683 4.204321 14 C 4.003726 3.359218 3.570701 3.541444 2.190718 15 H 4.748026 2.794193 3.120547 4.203106 2.505819 16 H 4.766406 4.392981 4.560197 4.205512 2.501138 17 C 4.156368 1.344419 2.244520 3.754426 4.567192 18 H 3.609441 2.244517 2.898027 3.306499 5.049064 19 C 6.053440 2.291077 3.263228 5.095891 5.097656 20 H 6.246771 3.011352 3.914903 5.015039 5.016600 21 H 6.996674 2.985416 3.892775 6.050699 6.052465 22 O 5.688371 1.405819 2.069142 5.324614 4.082116 23 O 5.162904 2.260939 3.322691 4.080336 5.326482 11 12 13 14 15 11 C 0.000000 12 H 1.113781 0.000000 13 H 1.109894 1.772955 0.000000 14 C 1.542718 2.177755 2.177984 0.000000 15 H 2.177802 2.270141 2.883425 1.113802 0.000000 16 H 2.177956 2.882294 2.276309 1.109883 1.772939 17 C 3.359799 2.796331 4.394045 3.655125 3.295481 18 H 3.571486 3.122843 4.561285 4.150190 4.039577 19 C 3.879562 3.006424 4.660260 3.879223 3.005358 20 H 3.504946 2.627678 4.084476 3.504732 2.627418 21 H 4.959752 4.038983 5.709964 4.959357 4.037876 22 O 3.959547 3.428076 4.889161 3.475269 2.539462 23 O 3.476049 2.541360 4.312728 3.959598 3.427062 16 17 18 19 20 16 H 0.000000 17 C 4.728751 0.000000 18 H 5.234272 1.068504 0.000000 19 C 4.658784 2.291071 3.263223 0.000000 20 H 4.082926 3.011340 3.914887 1.097080 0.000000 21 H 5.708338 2.985416 3.892778 1.097859 1.864273 22 O 4.310918 2.260938 3.322689 1.457491 2.083505 23 O 4.888517 1.405811 2.069135 1.457490 2.083504 21 22 23 21 H 0.000000 22 O 2.083825 0.000000 23 O 2.083822 2.332254 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8343109 0.7625418 0.7247773 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0887464048 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000192 0.000000 -0.000174 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585123820205E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-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. 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 -0.000205799 -0.000014882 0.000075235 2 6 -0.000130659 0.000020788 -0.000023151 3 6 -0.000129687 -0.000021039 -0.000024954 4 6 -0.000204665 0.000014621 0.000074628 5 1 -0.000017069 0.000003169 0.000020452 6 1 -0.000017066 -0.000003051 0.000020080 7 6 0.000093896 -0.000000388 0.000067847 8 1 0.000007291 0.000001506 0.000009890 9 1 -0.000009816 -0.000002124 -0.000001601 10 1 -0.000009983 0.000002096 -0.000001303 11 6 -0.000027392 0.000006588 -0.000095070 12 1 -0.000014013 -0.000001501 -0.000014093 13 1 0.000008811 -0.000002233 -0.000015880 14 6 -0.000027248 -0.000007198 -0.000095393 15 1 -0.000014489 0.000001622 -0.000014247 16 1 0.000009138 0.000002314 -0.000016330 17 6 0.000093907 0.000000959 0.000068168 18 1 0.000007301 -0.000001462 0.000009962 19 6 0.000178595 -0.000000029 -0.000036080 20 1 0.000021358 -0.000000019 -0.000007378 21 1 0.000007722 0.000000012 -0.000006915 22 8 0.000189885 0.000004777 0.000002740 23 8 0.000189981 -0.000004524 0.000003394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205799 RMS 0.000064596 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034342571 at pt 286 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 12.62695 # 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 -2.416519 -0.729985 -0.586273 2 6 0 -1.745223 -1.420499 0.347563 3 6 0 -1.743591 1.420552 0.349080 4 6 0 -2.415458 0.731811 -0.585653 5 1 0 -2.992301 -1.221276 -1.367216 6 1 0 -2.990153 1.224600 -1.366451 7 6 0 1.152748 -0.671419 -1.187229 8 1 0 0.622415 -1.447673 -1.695092 9 1 0 -1.740298 2.509406 0.369695 10 1 0 -1.743483 -2.509374 0.367226 11 6 0 -0.940877 0.770339 1.435457 12 1 0 0.108607 1.134093 1.353159 13 1 0 -1.310184 1.136109 2.416142 14 6 0 -0.940849 -0.772379 1.433958 15 1 0 0.108515 -1.135987 1.349205 16 1 0 -1.308469 -1.140035 2.414557 17 6 0 1.153164 0.673003 -1.186256 18 1 0 0.623308 1.450313 -1.693001 19 6 0 2.715839 -0.000792 0.347744 20 1 0 2.496853 -0.001483 1.422748 21 1 0 3.777388 -0.000929 0.067753 22 8 0 2.080009 -1.166290 -0.253652 23 8 0 2.080751 1.165958 -0.252002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341453 0.000000 3 C 2.439780 2.841052 0.000000 4 C 1.461796 2.439784 1.341453 0.000000 5 H 1.087549 2.129638 3.388835 2.181315 0.000000 6 H 2.181315 3.388841 2.129639 1.087548 2.445877 7 C 3.619979 3.363769 3.889135 3.881114 4.185233 8 H 3.313560 3.127121 4.243034 3.899959 3.636610 9 H 3.444532 3.929971 1.089054 2.127998 4.301437 10 H 2.127995 1.089054 3.929968 3.444533 2.495402 11 C 2.918198 2.574929 1.499113 2.502151 4.003729 12 H 3.689505 3.312681 2.126234 3.208072 4.750140 13 H 3.704157 3.317307 2.131078 3.224262 4.764513 14 C 2.502145 1.499110 2.574937 2.918199 3.500933 15 H 3.207290 2.126165 3.311561 3.688195 4.123260 16 H 3.225042 2.131169 3.318453 3.705468 4.140495 17 C 3.882137 3.890501 3.362629 3.619288 4.561351 18 H 3.901166 4.244455 3.126210 3.313090 4.507344 19 C 5.267372 4.681522 4.680463 5.266702 6.083875 20 H 5.357994 4.600525 4.599599 5.357443 6.277149 21 H 6.270866 5.709002 5.707974 6.270183 7.026882 22 O 4.529875 3.880526 4.655637 4.891036 5.193398 23 O 4.892011 4.656964 3.879653 4.529426 5.716506 6 7 8 9 10 6 H 0.000000 7 C 4.559675 0.000000 8 H 4.505519 1.068526 0.000000 9 H 2.495409 4.572896 5.050172 0.000000 10 H 4.301440 3.765975 3.313282 5.018782 0.000000 11 C 3.500939 3.652454 4.142922 2.190725 3.541442 12 H 4.123928 3.286895 4.027574 2.505421 4.204421 13 H 4.139823 4.724138 5.226195 2.501777 4.204207 14 C 4.003731 3.356183 3.562410 3.541452 2.190728 15 H 4.748568 2.782040 3.103060 4.203147 2.506067 16 H 4.766087 4.387489 4.551063 4.205515 2.501179 17 C 4.183755 1.344422 2.244521 3.763706 4.575084 18 H 3.635201 2.244517 2.897987 3.311047 5.052262 19 C 6.082631 2.291100 3.263291 5.114561 5.116534 20 H 6.276156 3.011214 3.914832 5.036560 5.038263 21 H 7.025559 2.985510 3.892884 6.069416 6.071408 22 O 5.715000 1.405801 2.069180 5.337982 4.099812 23 O 5.192254 2.260928 3.322698 4.097777 5.340063 11 12 13 14 15 11 C 0.000000 12 H 1.113781 0.000000 13 H 1.109918 1.772824 0.000000 14 C 1.542719 2.177734 2.177940 0.000000 15 H 2.177784 2.270084 2.883312 1.113804 0.000000 16 H 2.177909 2.882071 2.276146 1.109906 1.772805 17 C 3.356764 2.784301 4.388602 3.652333 3.285163 18 H 3.563185 3.105479 4.552161 4.143044 4.026037 19 C 3.892215 3.016038 4.666870 3.891860 3.014918 20 H 3.523331 2.645391 4.095665 3.523095 2.645121 21 H 4.972675 4.049753 5.717620 4.972264 4.048593 22 O 3.966028 3.429290 4.891038 3.482639 2.541035 23 O 3.483428 2.543012 4.314895 3.966066 3.428196 16 17 18 19 20 16 H 0.000000 17 C 4.723622 0.000000 18 H 5.226251 1.068526 0.000000 19 C 4.665260 2.291094 3.263285 0.000000 20 H 4.093954 3.011201 3.914814 1.097082 0.000000 21 H 5.715855 2.985511 3.892888 1.097853 1.864345 22 O 4.312982 2.260927 3.322696 1.457512 2.083470 23 O 4.890292 1.405793 2.069172 1.457511 2.083469 21 22 23 21 H 0.000000 22 O 2.083857 0.000000 23 O 2.083854 2.332248 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8406966 0.7571655 0.7189407 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7875632004 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000199 0.000000 -0.000168 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585503990270E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.69D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-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. 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 -0.000178386 -0.000014663 0.000069937 2 6 -0.000116622 0.000020455 -0.000019443 3 6 -0.000115667 -0.000020752 -0.000021455 4 6 -0.000177178 0.000014386 0.000069313 5 1 -0.000013898 0.000003122 0.000019225 6 1 -0.000013913 -0.000002980 0.000018814 7 6 0.000087840 -0.000000294 0.000052962 8 1 0.000007026 0.000001210 0.000007680 9 1 -0.000008679 -0.000002097 -0.000001333 10 1 -0.000008843 0.000002062 -0.000001002 11 6 -0.000027590 0.000006378 -0.000081947 12 1 -0.000013715 -0.000001452 -0.000012017 13 1 0.000007625 -0.000002160 -0.000014953 14 6 -0.000027484 -0.000007059 -0.000082250 15 1 -0.000014251 0.000001578 -0.000012167 16 1 0.000007967 0.000002260 -0.000015460 17 6 0.000087848 0.000000961 0.000053341 18 1 0.000007037 -0.000001159 0.000007768 19 6 0.000152824 -0.000000049 -0.000028716 20 1 0.000017835 -0.000000025 -0.000005960 21 1 0.000006970 0.000000012 -0.000005334 22 8 0.000166579 0.000003918 0.000001093 23 8 0.000166676 -0.000003652 0.000001901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178386 RMS 0.000056612 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 = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037949808 at pt 286 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.88468 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001376 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 -2.045397 -0.696517 -0.686181 2 6 0 -1.097793 -1.351080 0.113231 3 6 0 -1.096286 1.351065 0.114801 4 6 0 -2.044767 0.698413 -0.685309 5 1 0 -2.645995 -1.249237 -1.401727 6 1 0 -2.644910 1.252617 -1.400063 7 6 0 0.594885 -0.706893 -0.967455 8 1 0 0.363970 -1.408587 -1.748487 9 1 0 -0.952904 2.427844 0.028046 10 1 0 -0.954917 -2.427748 0.024773 11 6 0 -0.722849 0.769568 1.455268 12 1 0 0.268409 1.158236 1.765405 13 1 0 -1.443276 1.141814 2.212407 14 6 0 -0.723420 -0.771637 1.454261 15 1 0 0.267680 -1.161440 1.763503 16 1 0 -1.443819 -1.144340 2.211209 17 6 0 0.595075 0.708349 -0.966266 18 1 0 0.364950 1.411036 -1.746730 19 6 0 2.340698 -0.000722 0.377986 20 1 0 2.198388 -0.001496 1.466362 21 1 0 3.382696 -0.000794 0.031033 22 8 0 1.677158 -1.164821 -0.180746 23 8 0 1.677867 1.164543 -0.179046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401950 0.000000 3 C 2.394782 2.702146 0.000000 4 C 1.394930 2.394754 1.402051 0.000000 5 H 1.085460 2.168502 3.385709 2.160572 0.000000 6 H 2.160594 3.385685 2.168580 1.085443 2.501854 7 C 2.655242 2.109033 2.875158 3.003706 3.314518 8 H 2.727743 2.367710 3.635914 3.372210 3.034060 9 H 3.386045 3.782660 1.089742 2.166096 4.293220 10 H 2.166048 1.089703 3.782529 3.385981 2.506698 11 C 2.912790 2.537478 1.508127 2.516863 3.992053 12 H 3.847608 3.300433 2.150366 3.401209 4.931573 13 H 3.484799 3.277258 2.136384 2.992516 4.497291 14 C 2.516894 1.508068 2.537527 2.912861 3.475782 15 H 3.401092 2.150320 3.300198 3.847485 4.303009 16 H 2.992876 2.136348 3.277614 3.485210 3.809138 17 C 3.004029 2.876171 2.107722 2.654769 3.811338 18 H 3.372880 3.637081 2.367299 2.727853 4.032601 19 C 4.566663 3.703617 3.702628 4.566364 5.439970 20 H 4.808971 3.810138 3.809333 4.808734 5.766354 21 H 5.519295 4.680257 4.679297 5.519002 6.321117 22 O 3.785788 2.796689 3.756198 4.192725 4.493058 23 O 4.193260 3.757403 2.795901 3.785707 5.100692 6 7 8 9 10 6 H 0.000000 7 C 3.810918 0.000000 8 H 4.031967 1.075038 0.000000 9 H 2.506699 3.635003 4.428140 0.000000 10 H 4.293171 2.519473 2.433640 4.855594 0.000000 11 C 3.475711 3.128250 4.023628 2.199947 3.510414 12 H 4.303083 3.324728 4.352603 2.474253 4.169606 13 H 3.808692 4.205157 5.045727 2.581816 4.214975 14 C 3.992103 2.758048 3.441761 3.510474 2.199939 15 H 4.931429 2.787796 3.521991 4.169484 2.474158 16 H 4.497699 3.801523 4.360862 4.215175 2.581988 17 C 3.313896 1.415242 2.268633 2.518245 3.635895 18 H 3.033897 2.268427 2.819624 2.433201 4.429056 19 C 5.439540 2.314465 3.226674 4.107091 4.108076 20 H 5.765997 2.998711 3.959829 4.230968 4.231809 21 H 6.320688 3.044247 3.776411 4.969478 4.970415 22 O 5.100099 1.414187 2.059538 4.457361 2.926609 23 O 4.492776 2.301458 3.287927 2.925709 4.458435 11 12 13 14 15 11 C 0.000000 12 H 1.108982 0.000000 13 H 1.109433 1.769166 0.000000 14 C 1.541205 2.192019 2.180429 0.000000 15 H 2.192020 2.319677 2.904112 1.108989 0.000000 16 H 2.180433 2.903847 2.286155 1.109438 1.769169 17 C 2.757625 2.787676 3.800885 3.128536 3.324896 18 H 3.442031 3.522544 4.360840 4.024295 4.353025 19 C 3.337544 2.749999 4.357631 3.337888 2.750332 20 H 3.021306 2.271393 3.889147 3.021627 2.271871 21 H 4.413321 3.748356 5.417928 4.413611 3.748583 22 O 3.489762 3.341956 4.559041 2.930975 2.401404 23 O 2.930943 2.401562 3.932061 3.490367 3.342502 16 17 18 19 20 16 H 0.000000 17 C 4.205459 0.000000 18 H 5.046471 1.075105 0.000000 19 C 4.357882 2.314518 3.226616 0.000000 20 H 3.889288 2.998695 3.959886 1.097641 0.000000 21 H 5.418127 3.044391 3.776306 1.098242 1.860847 22 O 3.932221 2.301458 3.287740 1.451755 2.082779 23 O 4.559515 1.414308 2.059646 1.451713 2.082776 21 22 23 21 H 0.000000 22 O 2.075733 0.000000 23 O 2.075713 2.329365 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9036790 1.1009882 1.0259089 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5236470017 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= 0.013022 0.000001 -0.004460 Rot= 0.999988 0.000003 0.004850 0.000001 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.669733338646E-02 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-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. 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 -0.002458602 0.005238767 -0.002770069 2 6 0.015044056 0.002743619 -0.005187437 3 6 0.015035737 -0.002744639 -0.005200793 4 6 -0.002448301 -0.005220420 -0.002766779 5 1 -0.000576517 -0.000176009 0.000661674 6 1 -0.000576504 0.000175776 0.000662817 7 6 -0.011878603 -0.007597997 0.008271035 8 1 0.001235058 0.000760083 -0.000859690 9 1 -0.000065831 -0.000074642 -0.000030372 10 1 -0.000064554 0.000069934 -0.000030903 11 6 -0.000559006 0.000125564 0.000742774 12 1 -0.000060345 -0.000039555 0.000224028 13 1 -0.000129703 0.000049067 -0.000125212 14 6 -0.000560947 -0.000122699 0.000744533 15 1 -0.000058641 0.000039145 0.000222516 16 1 -0.000128737 -0.000048620 -0.000124054 17 6 -0.011906686 0.007580439 0.008271824 18 1 0.001249111 -0.000756302 -0.000849034 19 6 -0.000797577 -0.000001278 -0.000467914 20 1 -0.000012628 -0.000000734 -0.000027966 21 1 -0.000077581 0.000000381 -0.000054551 22 8 -0.000090561 0.000432934 -0.000649643 23 8 -0.000112639 -0.000432813 -0.000656785 ------------------------------------------------------------------- Cartesian Forces: Max 0.015044056 RMS 0.004082045 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 = 0.000014811 at pt 46 Maximum DWI gradient std dev = 0.024093332 at pt 32 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.25775 # 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 -2.048077 -0.690691 -0.689201 2 6 0 -1.080950 -1.347919 0.107256 3 6 0 -1.079446 1.347906 0.108817 4 6 0 -2.047445 0.692601 -0.688332 5 1 0 -2.654272 -1.252044 -1.393092 6 1 0 -2.653183 1.255427 -1.391415 7 6 0 0.581560 -0.715113 -0.957948 8 1 0 0.380091 -1.400658 -1.762693 9 1 0 -0.954061 2.427486 0.027842 10 1 0 -0.956055 -2.427391 0.024559 11 6 0 -0.723522 0.769707 1.456139 12 1 0 0.267794 1.157625 1.768464 13 1 0 -1.444967 1.142508 2.210948 14 6 0 -0.724092 -0.771773 1.455133 15 1 0 0.267076 -1.160828 1.766548 16 1 0 -1.445498 -1.145030 2.209760 17 6 0 0.581729 0.716549 -0.956750 18 1 0 0.381163 1.403165 -1.760888 19 6 0 2.339796 -0.000721 0.377446 20 1 0 2.198257 -0.001502 1.465999 21 1 0 3.381759 -0.000787 0.030276 22 8 0 1.677141 -1.164474 -0.181282 23 8 0 1.677834 1.164192 -0.179584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414788 0.000000 3 C 2.393941 2.695826 0.000000 4 C 1.383293 2.393908 1.414882 0.000000 5 H 1.085381 2.176137 3.390508 2.155590 0.000000 6 H 2.155605 3.390478 2.176211 1.085365 2.507471 7 C 2.643447 2.073413 2.855341 2.994331 3.308814 8 H 2.748169 2.373632 3.631446 3.380667 3.060400 9 H 3.381428 3.778372 1.089850 2.172146 4.295196 10 H 2.172117 1.089815 3.778253 3.381376 2.505018 11 C 2.913708 2.536057 1.508732 2.521403 3.991665 12 H 3.849629 3.294917 2.146087 3.407701 4.933600 13 H 3.483564 3.280283 2.143536 2.995199 4.492816 14 C 2.521443 1.508663 2.536115 2.913777 3.473994 15 H 3.407589 2.146027 3.294683 3.849499 4.304174 16 H 2.995579 2.143498 3.280652 3.483987 3.801726 17 C 2.994626 2.856333 2.072088 2.642948 3.812801 18 H 3.381413 3.632658 2.373232 2.748347 4.049602 19 C 4.568065 3.686387 3.685399 4.567763 5.444384 20 H 4.811571 3.796343 3.795547 4.811331 5.769340 21 H 5.520573 4.662238 4.661275 5.520275 6.326554 22 O 3.789419 2.779204 3.740987 4.192656 4.498587 23 O 4.193175 3.742175 2.778403 3.789317 5.106656 6 7 8 9 10 6 H 0.000000 7 C 3.812411 0.000000 8 H 4.048874 1.076186 0.000000 9 H 2.505001 3.633984 4.431779 0.000000 10 H 4.295157 2.502294 2.456367 4.854879 0.000000 11 C 3.473914 3.120215 4.036003 2.200321 3.510688 12 H 4.304243 3.322487 4.361936 2.476942 4.170294 13 H 3.801257 4.195171 5.058492 2.580331 4.214678 14 C 3.991712 2.744248 3.459641 3.510741 2.200323 15 H 4.933450 2.778569 3.539186 4.170164 2.476845 16 H 4.493234 3.785256 4.379326 4.214872 2.580525 17 C 3.308168 1.431662 2.274371 2.501076 3.634846 18 H 3.060326 2.274197 2.803824 2.455934 4.432735 19 C 5.443952 2.320566 3.221872 4.107055 4.108028 20 H 5.768982 2.999745 3.960785 4.231475 4.232301 21 H 6.326120 3.054171 3.766217 4.969491 4.970420 22 O 5.106079 1.416134 2.058879 4.457481 2.927636 23 O 4.498285 2.310726 3.281589 2.926740 4.458533 11 12 13 14 15 11 C 0.000000 12 H 1.109385 0.000000 13 H 1.108693 1.769059 0.000000 14 C 1.541480 2.191938 2.180685 0.000000 15 H 2.191940 2.318454 2.904124 1.109395 0.000000 16 H 2.180691 2.903848 2.287538 1.108697 1.769066 17 C 2.743818 2.778470 3.784606 3.120488 3.322635 18 H 3.459893 3.539699 4.379289 4.036673 4.362325 19 C 3.337821 2.751342 4.358110 3.338164 2.751658 20 H 3.021862 2.271948 3.890602 3.022177 2.272405 21 H 4.413623 3.749665 5.418461 4.413915 3.749878 22 O 3.490757 3.343637 4.559877 2.932232 2.404650 23 O 2.932187 2.404818 3.932810 3.491347 3.344157 16 17 18 19 20 16 H 0.000000 17 C 4.195463 0.000000 18 H 5.059252 1.076247 0.000000 19 C 4.358356 2.320636 3.221740 0.000000 20 H 3.890731 2.999745 3.960772 1.097716 0.000000 21 H 5.418657 3.054334 3.766022 1.098278 1.860638 22 O 3.932980 2.310741 3.281384 1.451072 2.082690 23 O 4.560337 1.416269 2.058880 1.451033 2.082697 21 22 23 21 H 0.000000 22 O 2.074764 0.000000 23 O 2.074747 2.328666 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9065890 1.1037636 1.0281941 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6436877346 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= 0.000089 0.000001 -0.000109 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106373108039E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.90D-08 Max=9.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.53D-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. 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 -0.004412237 0.008987889 -0.005133603 2 6 0.029906177 0.005833041 -0.011157530 3 6 0.029919582 -0.005833405 -0.011176893 4 6 -0.004415393 -0.008971106 -0.005144857 5 1 -0.001233242 -0.000415257 0.001370969 6 1 -0.001232421 0.000415400 0.001371951 7 6 -0.023905774 -0.014293782 0.016986696 8 1 0.002385119 0.001393736 -0.001835318 9 1 -0.000150727 -0.000120514 -0.000049657 10 1 -0.000146836 0.000121684 -0.000051915 11 6 -0.001104981 0.000216211 0.001506003 12 1 -0.000106757 -0.000107666 0.000498371 13 1 -0.000278185 0.000128652 -0.000273098 14 6 -0.001103969 -0.000213819 0.001507656 15 1 -0.000105912 0.000107512 0.000497701 16 1 -0.000277418 -0.000127919 -0.000272011 17 6 -0.023926570 0.014272571 0.017015435 18 1 0.002386159 -0.001392320 -0.001832798 19 6 -0.001705777 0.000002932 -0.001017976 20 1 -0.000019489 -0.000000340 -0.000054792 21 1 -0.000152250 0.000000676 -0.000121273 22 8 -0.000152125 0.000855640 -0.001317271 23 8 -0.000166973 -0.000859818 -0.001315792 ------------------------------------------------------------------- Cartesian Forces: Max 0.029919582 RMS 0.008108216 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 = 0.000015066 at pt 13 Maximum DWI gradient std dev = 0.011048334 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 0.51544 # 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 -2.050510 -0.685790 -0.692048 2 6 0 -1.064034 -1.344611 0.100856 3 6 0 -1.062523 1.344597 0.102407 4 6 0 -2.049880 0.687709 -0.691186 5 1 0 -2.662858 -1.255074 -1.383834 6 1 0 -2.661763 1.258458 -1.382151 7 6 0 0.568060 -0.723045 -0.948227 8 1 0 0.395571 -1.391854 -1.775583 9 1 0 -0.954985 2.426884 0.027538 10 1 0 -0.956953 -2.426781 0.024239 11 6 0 -0.724137 0.769817 1.456959 12 1 0 0.267073 1.156867 1.771926 13 1 0 -1.446934 1.143457 2.208957 14 6 0 -0.724707 -0.771881 1.455954 15 1 0 0.266360 -1.160071 1.770008 16 1 0 -1.447462 -1.145974 2.207776 17 6 0 0.568220 0.724468 -0.947013 18 1 0 0.396641 1.394370 -1.773763 19 6 0 2.338805 -0.000719 0.376858 20 1 0 2.198144 -0.001504 1.465620 21 1 0 3.380720 -0.000782 0.029409 22 8 0 1.677070 -1.164105 -0.181838 23 8 0 1.677757 1.163822 -0.180140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426841 0.000000 3 C 2.393689 2.689209 0.000000 4 C 1.373499 2.393647 1.426943 0.000000 5 H 1.085183 2.183703 3.395331 2.151722 0.000000 6 H 2.151736 3.395292 2.183781 1.085167 2.513532 7 C 2.631335 2.037315 2.835097 2.984946 3.303277 8 H 2.766927 2.377752 3.625059 3.388322 3.086448 9 H 3.377383 3.773784 1.090190 2.177175 4.297164 10 H 2.177150 1.090150 3.773665 3.377331 2.503133 11 C 2.914839 2.534827 1.509864 2.525641 3.991105 12 H 3.851979 3.289638 2.142513 3.413986 4.935664 13 H 3.482281 3.283472 2.150764 2.997012 4.487713 14 C 2.525684 1.509786 2.534894 2.914909 3.471930 15 H 3.413876 2.142445 3.289405 3.851848 4.305352 16 H 2.997402 2.150718 3.283855 3.482712 3.793251 17 C 2.985227 2.836084 2.035968 2.630826 3.814350 18 H 3.389058 3.626263 2.377319 2.767093 4.065972 19 C 4.569242 3.668997 3.668001 4.568939 5.448860 20 H 4.814025 3.782635 3.781837 4.813785 5.772362 21 H 5.521593 4.644009 4.643036 5.521294 6.332088 22 O 3.792618 2.761548 3.725554 4.192708 4.504225 23 O 4.193220 3.726743 2.760734 3.792510 5.112815 6 7 8 9 10 6 H 0.000000 7 C 3.813974 0.000000 8 H 4.065246 1.077765 0.000000 9 H 2.503104 3.632332 4.433735 0.000000 10 H 4.297126 2.484768 2.477853 4.853666 0.000000 11 C 3.471845 3.111805 4.046714 2.200547 3.510716 12 H 4.305415 3.320225 4.370048 2.479770 4.170754 13 H 3.792768 4.184716 5.069437 2.578331 4.214223 14 C 3.991152 2.730150 3.475949 3.510769 2.200555 15 H 4.935513 2.769624 3.555508 4.170628 2.479669 16 H 4.488139 3.768495 4.395950 4.214414 2.578546 17 C 3.302617 1.447513 2.279288 2.483571 3.633160 18 H 3.086367 2.279109 2.786224 2.477431 4.434661 19 C 5.448423 2.326616 3.216274 4.106621 4.107571 20 H 5.772001 3.000742 3.960775 4.231710 4.232515 21 H 6.331649 3.064064 3.755555 4.969095 4.970000 22 O 5.112243 1.418375 2.057701 4.457214 2.928291 23 O 4.503912 2.319839 3.274282 2.927421 4.458239 11 12 13 14 15 11 C 0.000000 12 H 1.109735 0.000000 13 H 1.107946 1.768897 0.000000 14 C 1.541698 2.191697 2.181088 0.000000 15 H 2.191701 2.316939 2.904186 1.109746 0.000000 16 H 2.181095 2.903906 2.289431 1.107951 1.768905 17 C 2.729712 2.769529 3.767831 3.112069 3.320363 18 H 3.476172 3.555996 4.395883 4.047361 4.370406 19 C 3.337958 2.752871 4.358618 3.338300 2.753179 20 H 3.022373 2.272594 3.892310 3.022686 2.273042 21 H 4.413794 3.751175 5.419037 4.414086 3.751383 22 O 3.491634 3.345475 4.560718 2.933383 2.408282 23 O 2.933331 2.408452 3.933434 3.492218 3.345983 16 17 18 19 20 16 H 0.000000 17 C 4.185000 0.000000 18 H 5.070178 1.077832 0.000000 19 C 4.358863 2.326694 3.216122 0.000000 20 H 3.892435 3.000748 3.960742 1.097811 0.000000 21 H 5.419233 3.064236 3.755343 1.098320 1.860427 22 O 3.933609 2.319860 3.274067 1.450346 2.082614 23 O 4.561173 1.418520 2.057680 1.450306 2.082622 21 22 23 21 H 0.000000 22 O 2.073733 0.000000 23 O 2.073715 2.327928 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9096806 1.1066671 1.0305038 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7794904519 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= 0.000061 0.000000 -0.000071 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168386732151E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.10D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.14D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.08D-08 Max=5.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=7.95D-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. 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 -0.005341575 0.010207080 -0.006513488 2 6 0.040958824 0.008422734 -0.016333121 3 6 0.040973454 -0.008420095 -0.016357803 4 6 -0.005343928 -0.010187159 -0.006527661 5 1 -0.001749714 -0.000625268 0.001981265 6 1 -0.001748190 0.000625224 0.001982316 7 6 -0.033031690 -0.018559977 0.023818952 8 1 0.003059338 0.001983210 -0.002305915 9 1 -0.000137610 -0.000187865 -0.000090193 10 1 -0.000131991 0.000189311 -0.000093454 11 6 -0.001360878 0.000227364 0.001891377 12 1 -0.000164154 -0.000170594 0.000773167 13 1 -0.000445439 0.000225290 -0.000490373 14 6 -0.001360130 -0.000224597 0.001894861 15 1 -0.000163161 0.000170182 0.000772688 16 1 -0.000444723 -0.000223989 -0.000488973 17 6 -0.033048411 0.018530859 0.023855978 18 1 0.003056566 -0.001982216 -0.002302802 19 6 -0.002564392 0.000003518 -0.001514196 20 1 -0.000024113 -0.000000305 -0.000079356 21 1 -0.000223055 0.000000825 -0.000187632 22 8 -0.000374910 0.001219960 -0.001843987 23 8 -0.000390118 -0.001223492 -0.001841650 ------------------------------------------------------------------- Cartesian Forces: Max 0.040973454 RMS 0.011082485 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 = 0.000017974 at pt 19 Maximum DWI gradient std dev = 0.006534271 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 0.77313 # 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 -2.052573 -0.681885 -0.694632 2 6 0 -1.047071 -1.341040 0.093902 3 6 0 -1.045556 1.341028 0.095443 4 6 0 -2.051943 0.683812 -0.693776 5 1 0 -2.671665 -1.258335 -1.373901 6 1 0 -2.670562 1.261718 -1.372213 7 6 0 0.554344 -0.730477 -0.938214 8 1 0 0.409926 -1.382252 -1.786779 9 1 0 -0.955353 2.425947 0.026990 10 1 0 -0.957293 -2.425836 0.023674 11 6 0 -0.724658 0.769893 1.457684 12 1 0 0.266189 1.156002 1.775966 13 1 0 -1.449342 1.144692 2.206181 14 6 0 -0.725228 -0.771956 1.456680 15 1 0 0.265481 -1.159208 1.774046 16 1 0 -1.449866 -1.147201 2.205007 17 6 0 0.554499 0.731888 -0.936986 18 1 0 0.410978 1.384773 -1.784941 19 6 0 2.337693 -0.000718 0.376207 20 1 0 2.198023 -0.001505 1.465211 21 1 0 3.379566 -0.000778 0.028431 22 8 0 1.676912 -1.163717 -0.182417 23 8 0 1.677595 1.163433 -0.180718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437812 0.000000 3 C 2.393842 2.682069 0.000000 4 C 1.365697 2.393789 1.437920 0.000000 5 H 1.084885 2.191025 3.399984 2.149084 0.000000 6 H 2.149097 3.399936 2.191107 1.084870 2.520054 7 C 2.618723 2.000645 2.814118 2.975348 3.297816 8 H 2.783379 2.379390 3.616274 3.394712 3.111596 9 H 3.373908 3.768698 1.090813 2.181066 4.299088 10 H 2.181048 1.090768 3.768582 3.373856 2.501069 11 C 2.916073 2.533751 1.511579 2.529402 3.990291 12 H 3.854652 3.284694 2.139875 3.419989 4.937780 13 H 3.480659 3.286702 2.157963 2.997547 4.481696 14 C 2.529448 1.511491 2.533827 2.916144 3.469492 15 H 3.419880 2.139799 3.284464 3.854519 4.306532 16 H 2.997946 2.157912 3.287098 3.481099 3.783348 17 C 2.975620 2.815100 1.999284 2.618206 3.815759 18 H 3.395428 3.617459 2.378918 2.783517 4.081380 19 C 4.570024 3.651409 3.650408 4.569720 5.453269 20 H 4.816160 3.769015 3.768217 4.815920 5.775295 21 H 5.522215 4.625549 4.624569 5.521914 6.337616 22 O 3.795205 2.743698 3.709822 4.192756 4.509846 23 O 4.193263 3.711011 2.742873 3.795091 5.119053 6 7 8 9 10 6 H 0.000000 7 C 3.815392 0.000000 8 H 4.080667 1.079689 0.000000 9 H 2.501027 3.629576 4.433523 0.000000 10 H 4.299052 2.466682 2.497218 4.851786 0.000000 11 C 3.469402 3.102786 4.055311 2.200595 3.510440 12 H 4.306589 3.317922 4.376819 2.482709 4.170971 13 H 3.782853 4.173516 5.077997 2.575755 4.213564 14 C 3.990338 2.715611 3.490138 3.510493 2.200609 15 H 4.937629 2.761088 3.570726 4.170849 2.482604 16 H 4.482131 3.751047 4.410037 4.213751 2.575994 17 C 3.297144 1.462366 2.283120 2.465510 3.630373 18 H 3.111490 2.282933 2.767025 2.496798 4.434411 19 C 5.452828 2.332506 3.209895 4.105461 4.106387 20 H 5.774930 3.001588 3.959695 4.231405 4.232189 21 H 6.337171 3.073880 3.744624 4.967950 4.968830 22 O 5.118484 1.420945 2.055963 4.456272 2.928217 23 O 4.509522 2.328602 3.266025 2.927372 4.457271 11 12 13 14 15 11 C 0.000000 12 H 1.110028 0.000000 13 H 1.107199 1.768689 0.000000 14 C 1.541850 2.191318 2.181658 0.000000 15 H 2.191322 2.315212 2.904361 1.110040 0.000000 16 H 2.181667 2.904078 2.291894 1.107205 1.768696 17 C 2.715166 2.760996 3.750371 3.103045 3.318052 18 H 3.490324 3.571185 4.409931 4.055928 4.377145 19 C 3.337877 2.754715 4.359174 3.338220 2.755016 20 H 3.022776 2.273406 3.894364 3.023088 2.273846 21 H 4.413768 3.753016 5.419690 4.414061 3.753219 22 O 3.492323 3.347611 4.561536 2.934347 2.412448 23 O 2.934289 2.412620 3.933875 3.492902 3.348108 16 17 18 19 20 16 H 0.000000 17 C 4.173796 0.000000 18 H 5.078712 1.079762 0.000000 19 C 4.359419 2.332588 3.209732 0.000000 20 H 3.894485 3.001597 3.959644 1.097924 0.000000 21 H 5.419887 3.074058 3.744407 1.098384 1.860209 22 O 3.934057 2.328626 3.265803 1.449572 2.082539 23 O 4.561987 1.421096 2.055929 1.449531 2.082548 21 22 23 21 H 0.000000 22 O 2.072658 0.000000 23 O 2.072640 2.327150 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9131523 1.1097862 1.0329114 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9413534543 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= 0.000028 0.000000 -0.000029 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245745850845E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.23D-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. 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 -0.005245156 0.009509749 -0.006909085 2 6 0.047971259 0.010494962 -0.020490089 3 6 0.047978018 -0.010486912 -0.020514534 4 6 -0.005244091 -0.009488294 -0.006922980 5 1 -0.002088535 -0.000784240 0.002463192 6 1 -0.002086367 0.000783987 0.002464183 7 6 -0.039073806 -0.020292961 0.028626139 8 1 0.003257185 0.002449396 -0.002311428 9 1 -0.000010766 -0.000290325 -0.000164190 10 1 -0.000004123 0.000291879 -0.000167941 11 6 -0.001310386 0.000176535 0.001880909 12 1 -0.000234053 -0.000215537 0.001036149 13 1 -0.000628989 0.000326958 -0.000767627 14 6 -0.001310115 -0.000173126 0.001886396 15 1 -0.000232921 0.000214921 0.001035918 16 1 -0.000628421 -0.000325002 -0.000766024 17 6 -0.039081069 0.020254919 0.028662926 18 1 0.003251524 -0.002448275 -0.002307623 19 6 -0.003340880 0.000003553 -0.001933640 20 1 -0.000031309 -0.000000279 -0.000101221 21 1 -0.000287558 0.000000945 -0.000244979 22 8 -0.000801326 0.001497389 -0.002228207 23 8 -0.000818114 -0.001500241 -0.002226245 ------------------------------------------------------------------- Cartesian Forces: Max 0.047978018 RMS 0.012979531 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 = 0.000015279 at pt 45 Maximum DWI gradient std dev = 0.004540285 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.03082 # 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 -2.054247 -0.678848 -0.696945 2 6 0 -1.030099 -1.337219 0.086437 3 6 0 -1.028584 1.337211 0.087971 4 6 0 -2.053616 0.680782 -0.696093 5 1 0 -2.680581 -1.261788 -1.363306 6 1 0 -2.679468 1.265170 -1.361614 7 6 0 0.540472 -0.737369 -0.927929 8 1 0 0.422814 -1.372022 -1.796079 9 1 0 -0.954999 2.424645 0.026143 10 1 0 -0.956910 -2.424527 0.022812 11 6 0 -0.725066 0.769939 1.458274 12 1 0 0.265102 1.155090 1.780602 13 1 0 -1.452252 1.146195 2.202511 14 6 0 -0.725636 -0.772001 1.457273 15 1 0 0.264398 -1.158299 1.778682 16 1 0 -1.452774 -1.148695 2.201343 17 6 0 0.540626 0.738766 -0.926689 18 1 0 0.423839 1.374548 -1.794225 19 6 0 2.336449 -0.000717 0.375496 20 1 0 2.197877 -0.001506 1.464764 21 1 0 3.378288 -0.000774 0.027348 22 8 0 1.676641 -1.163310 -0.183016 23 8 0 1.677319 1.163025 -0.181317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447763 0.000000 3 C 2.394279 2.674430 0.000000 4 C 1.359630 2.394215 1.447876 0.000000 5 H 1.084505 2.198075 3.404423 2.147519 0.000000 6 H 2.147532 3.404364 2.198159 1.084490 2.526960 7 C 2.605637 1.963530 2.792467 2.965500 3.292378 8 H 2.797216 2.378242 3.605016 3.399511 3.135364 9 H 3.370886 3.763096 1.091673 2.183951 4.300930 10 H 2.183940 1.091625 3.762985 3.370836 2.498865 11 C 2.917306 2.532804 1.513820 2.532645 3.989144 12 H 3.857583 3.280144 2.138175 3.425703 4.939889 13 H 3.478509 3.289882 2.165009 2.996691 4.474620 14 C 2.532694 1.513724 2.532891 2.917378 3.466608 15 H 3.425597 2.138090 3.279920 3.857450 4.307633 16 H 2.997099 2.164954 3.290290 3.478956 3.771873 17 C 2.965768 2.793442 1.962165 2.605116 3.816940 18 H 3.400201 3.606176 2.377727 2.797318 4.095532 19 C 4.570361 3.633654 3.632653 4.570056 5.457502 20 H 4.817918 3.755495 3.754700 4.817677 5.778031 21 H 5.522392 4.606892 4.605909 5.522089 6.343025 22 O 3.797150 2.725673 3.693816 4.192701 4.515326 23 O 4.193203 3.695000 2.724843 3.797029 5.125243 6 7 8 9 10 6 H 0.000000 7 C 3.816577 0.000000 8 H 4.094837 1.081809 0.000000 9 H 2.498809 3.625606 4.430975 0.000000 10 H 4.300896 2.447971 2.513916 4.849173 0.000000 11 C 3.466513 3.093142 4.061581 2.200436 3.509832 12 H 4.307683 3.315625 4.382216 2.485667 4.170947 13 H 3.771367 4.161540 5.083897 2.572600 4.212660 14 C 3.989192 2.700632 3.501894 3.509884 2.200456 15 H 4.939738 2.753023 3.584646 4.170828 2.485559 16 H 4.475063 3.732903 4.421209 4.212842 2.572863 17 C 3.291697 1.476136 2.285857 2.446829 3.626374 18 H 3.135224 2.285665 2.746570 2.513491 4.431824 19 C 5.457055 2.338185 3.202845 4.103420 4.104322 20 H 5.777662 3.002243 3.957557 4.230421 4.231186 21 H 6.342573 3.083558 3.733635 4.965887 4.966743 22 O 5.124675 1.423798 2.053683 4.454514 2.927221 23 O 4.514989 2.336954 3.256947 2.926401 4.455487 11 12 13 14 15 11 C 0.000000 12 H 1.110256 0.000000 13 H 1.106461 1.768443 0.000000 14 C 1.541940 2.190841 2.182390 0.000000 15 H 2.190845 2.313390 2.904688 1.110269 0.000000 16 H 2.182400 2.904402 2.294890 1.106467 1.768451 17 C 2.700185 2.752937 3.732219 3.093398 3.315749 18 H 3.502040 3.585073 4.421059 4.062167 4.382510 19 C 3.337543 2.756935 4.359776 3.337886 2.757231 20 H 3.023039 2.274442 3.896784 3.023350 2.274874 21 H 4.413509 3.755243 5.420423 4.413804 3.755442 22 O 3.492776 3.350107 4.562293 2.935065 2.417170 23 O 2.935001 2.417343 3.934099 3.493350 3.350595 16 17 18 19 20 16 H 0.000000 17 C 4.161820 0.000000 18 H 5.084584 1.081886 0.000000 19 C 4.360021 2.338269 3.202674 0.000000 20 H 3.896902 3.002254 3.957492 1.098047 0.000000 21 H 5.420622 3.083736 3.733418 1.098469 1.859983 22 O 3.934288 2.336979 3.256721 1.448761 2.082464 23 O 4.562741 1.423955 2.053638 1.448720 2.082474 21 22 23 21 H 0.000000 22 O 2.071556 0.000000 23 O 2.071537 2.326336 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9170674 1.1131432 1.0354374 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1328245373 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000010 0.000000 0.000014 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332426897860E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=4.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.10D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-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. 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 -0.004511197 0.007981914 -0.006675773 2 6 0.052004444 0.012084160 -0.023654026 3 6 0.051997263 -0.012068798 -0.023673372 4 6 -0.004506472 -0.007960282 -0.006688269 5 1 -0.002282367 -0.000896211 0.002837243 6 1 -0.002279668 0.000895739 0.002838067 7 6 -0.042721769 -0.020330702 0.031848655 8 1 0.003112479 0.002770993 -0.002034526 9 1 0.000192248 -0.000404652 -0.000260303 10 1 0.000199460 0.000406271 -0.000264232 11 6 -0.001065175 0.000098235 0.001571625 12 1 -0.000312101 -0.000237530 0.001273967 13 1 -0.000816522 0.000419568 -0.001073040 14 6 -0.001065239 -0.000093932 0.001578734 15 1 -0.000310887 0.000236785 0.001274089 16 1 -0.000816200 -0.000416960 -0.001071422 17 6 -0.042715940 0.020283270 0.031879568 18 1 0.003104732 -0.002769597 -0.002030530 19 6 -0.004030512 0.000003363 -0.002273016 20 1 -0.000042323 -0.000000239 -0.000120104 21 1 -0.000345093 0.000001020 -0.000292553 22 8 -0.001385342 0.001695306 -0.002495961 23 8 -0.001403818 -0.001697719 -0.002494823 ------------------------------------------------------------------- Cartesian Forces: Max 0.052004444 RMS 0.014097047 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 = 0.000010986 at pt 45 Maximum DWI gradient std dev = 0.003257893 at pt 35 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.28851 # 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 -2.055530 -0.676523 -0.698990 2 6 0 -1.013148 -1.333175 0.078526 3 6 0 -1.011637 1.333173 0.080055 4 6 0 -2.054897 0.678464 -0.698142 5 1 0 -2.689515 -1.265395 -1.352048 6 1 0 -2.688390 1.268775 -1.350354 7 6 0 0.526510 -0.743714 -0.917398 8 1 0 0.433996 -1.361355 -1.803444 9 1 0 -0.953814 2.422978 0.024957 10 1 0 -0.955698 -2.422853 0.021610 11 6 0 -0.725355 0.769956 1.458698 12 1 0 0.263774 1.154189 1.785824 13 1 0 -1.455704 1.147935 2.197878 14 6 0 -0.725925 -0.772016 1.457699 15 1 0 0.263075 -1.157401 1.783905 16 1 0 -1.456226 -1.150424 2.196716 17 6 0 0.526669 0.745094 -0.916150 18 1 0 0.434989 1.363887 -1.801574 19 6 0 2.335069 -0.000716 0.374729 20 1 0 2.197689 -0.001507 1.464277 21 1 0 3.376876 -0.000770 0.026162 22 8 0 1.676231 -1.162888 -0.183635 23 8 0 1.676906 1.162602 -0.181935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456806 0.000000 3 C 2.394891 2.666349 0.000000 4 C 1.354988 2.394817 1.456923 0.000000 5 H 1.084062 2.204845 3.408629 2.146840 0.000000 6 H 2.146852 3.408560 2.204930 1.084048 2.534172 7 C 2.592132 1.926104 2.770248 2.955390 3.286927 8 H 2.808300 2.374201 3.591365 3.402520 3.157417 9 H 3.368201 3.757003 1.092727 2.185997 4.302661 10 H 2.185992 1.092675 3.756897 3.368152 2.496550 11 C 2.918439 2.531968 1.516518 2.535353 3.987590 12 H 3.860696 3.276030 2.137371 3.431127 4.941916 13 H 3.475670 3.292934 2.171793 2.994389 4.466366 14 C 2.535405 1.516415 2.532066 2.918512 3.463205 15 H 3.431026 2.137278 3.275813 3.860564 4.308555 16 H 2.994806 2.171738 3.293352 3.476125 3.758716 17 C 2.955657 2.771213 1.924746 2.591612 3.817841 18 H 3.403182 3.592495 2.373647 2.808362 4.108250 19 C 4.570224 3.615763 3.614766 4.569917 5.461466 20 H 4.819258 3.742075 3.741286 4.819016 5.780473 21 H 5.522094 4.588067 4.587087 5.521788 6.348215 22 O 3.798445 2.707487 3.677566 4.192448 4.520557 23 O 4.192947 3.678741 2.706658 3.798317 5.131273 6 7 8 9 10 6 H 0.000000 7 C 3.817479 0.000000 8 H 4.107574 1.084028 0.000000 9 H 2.496480 3.620404 4.426086 0.000000 10 H 4.302630 2.428618 2.527617 4.845832 0.000000 11 C 3.463105 3.082888 4.065483 2.200065 3.508890 12 H 4.308597 3.313378 4.386317 2.488574 4.170706 13 H 3.758200 4.148790 5.087050 2.568894 4.211493 14 C 3.987639 2.685234 3.511095 3.508942 2.200093 15 H 4.941766 2.745463 3.597204 4.170591 2.488465 16 H 4.466818 3.714076 4.429301 4.211669 2.569181 17 C 3.286241 1.488809 2.287576 2.427510 3.621145 18 H 3.157236 2.287384 2.725242 2.527184 4.426896 19 C 5.461012 2.343613 3.195286 4.100412 4.101291 20 H 5.780098 3.002680 3.954466 4.228681 4.229427 21 H 6.347755 3.093033 3.722794 4.962805 4.963638 22 O 5.130705 1.426875 2.050932 4.451863 2.925182 23 O 4.520208 2.344857 3.247225 2.924387 4.452810 11 12 13 14 15 11 C 0.000000 12 H 1.110415 0.000000 13 H 1.105742 1.768172 0.000000 14 C 1.541973 2.190305 2.183267 0.000000 15 H 2.190310 2.311590 2.905193 1.110428 0.000000 16 H 2.183279 2.904905 2.298360 1.105748 1.768180 17 C 2.684788 2.745384 3.713389 3.083143 3.313497 18 H 3.511200 3.597598 4.429105 4.066038 4.386582 19 C 3.336932 2.759575 4.360416 3.337276 2.759865 20 H 3.023140 2.275753 3.899573 3.023450 2.276178 21 H 4.412990 3.757891 5.421228 4.413286 3.758086 22 O 3.492959 3.353005 4.562951 2.935492 2.422447 23 O 2.935422 2.422620 3.934078 3.493529 3.353484 16 17 18 19 20 16 H 0.000000 17 C 4.149072 0.000000 18 H 5.087708 1.084106 0.000000 19 C 4.360663 2.343696 3.195112 0.000000 20 H 3.899689 3.002691 3.954390 1.098175 0.000000 21 H 5.421429 3.093209 3.722581 1.098573 1.859747 22 O 3.934275 2.344881 3.246999 1.447923 2.082387 23 O 4.563397 1.427035 2.050879 1.447882 2.082398 21 22 23 21 H 0.000000 22 O 2.070440 0.000000 23 O 2.070420 2.325490 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214594 1.1167492 1.0380944 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3558470487 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000050 0.000000 0.000055 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.424267206673E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.54D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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. 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 -0.003467644 0.006333413 -0.006109976 2 6 0.053964025 0.013201365 -0.025874461 3 6 0.053938478 -0.013177434 -0.025884745 4 6 -0.003460124 -0.006312368 -0.006120917 5 1 -0.002367767 -0.000968644 0.003126963 6 1 -0.002364676 0.000967937 0.003127525 7 6 -0.044571700 -0.019403825 0.033858271 8 1 0.002753437 0.002958367 -0.001622693 9 1 0.000432286 -0.000511967 -0.000365548 10 1 0.000439807 0.000513708 -0.000369497 11 6 -0.000725912 0.000015512 0.001059981 12 1 -0.000394410 -0.000236603 0.001476216 13 1 -0.000996629 0.000494319 -0.001380094 14 6 -0.000726010 -0.000010106 0.001067991 15 1 -0.000393179 0.000235808 0.001476790 16 1 -0.000996648 -0.000491132 -0.001378682 17 6 -0.044550456 0.019346807 0.033879522 18 1 0.002744482 -0.002956777 -0.001619086 19 6 -0.004632946 0.000003049 -0.002534288 20 1 -0.000056958 -0.000000183 -0.000135958 21 1 -0.000396258 0.000001045 -0.000331705 22 8 -0.002075710 0.001827338 -0.002672871 23 8 -0.002095486 -0.001829631 -0.002672741 ------------------------------------------------------------------- Cartesian Forces: Max 0.053964025 RMS 0.014669275 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 = 0.000007964 at pt 45 Maximum DWI gradient std dev = 0.002425458 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.54620 # 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 -2.056433 -0.674755 -0.700780 2 6 0 -0.996236 -1.328948 0.070246 3 6 0 -0.994736 1.328955 0.071773 4 6 0 -2.055798 0.676702 -0.699935 5 1 0 -2.698397 -1.269125 -1.340110 6 1 0 -2.697260 1.272502 -1.338414 7 6 0 0.512528 -0.749531 -0.906650 8 1 0 0.443345 -1.350423 -1.808957 9 1 0 -0.951750 2.420974 0.023406 10 1 0 -0.953605 -2.420842 0.020045 11 6 0 -0.725525 0.769948 1.458932 12 1 0 0.262174 1.153350 1.791602 13 1 0 -1.459720 1.149873 2.192246 14 6 0 -0.726095 -0.772006 1.457935 15 1 0 0.261479 -1.156565 1.789686 16 1 0 -1.460243 -1.152350 2.191088 17 6 0 0.512696 0.750892 -0.905397 18 1 0 0.444304 1.352961 -1.807074 19 6 0 2.333546 -0.000715 0.373910 20 1 0 2.197446 -0.001508 1.463750 21 1 0 3.375320 -0.000767 0.024872 22 8 0 1.675663 -1.162451 -0.184271 23 8 0 1.676332 1.162165 -0.182571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465083 0.000000 3 C 2.395599 2.657904 0.000000 4 C 1.351458 2.395514 1.465203 0.000000 5 H 1.083575 2.211342 3.412608 2.146858 0.000000 6 H 2.146868 3.412528 2.211425 1.083561 2.541627 7 C 2.578281 1.888496 2.747592 2.945024 3.281448 8 H 2.816642 2.367331 3.575513 3.403657 3.177573 9 H 3.365755 3.750479 1.093935 2.187380 4.304275 10 H 2.187382 1.093879 3.750380 3.365707 2.494148 11 C 2.919390 2.531225 1.519596 2.537524 3.985558 12 H 3.863920 3.272379 2.137398 3.436269 4.943782 13 H 3.472022 3.295794 2.178230 2.990637 4.456838 14 C 2.537580 1.519488 2.531334 2.919464 3.459213 15 H 3.436172 2.137297 3.272172 3.863788 4.309194 16 H 2.991061 2.178179 3.296220 3.472483 3.743798 17 C 2.945294 2.748542 1.887159 2.577766 3.818449 18 H 3.404292 3.576607 2.366745 2.816663 4.119461 19 C 4.569596 3.597758 3.596772 4.569286 5.465087 20 H 4.820160 3.728747 3.727970 4.819916 5.782539 21 H 5.521302 4.569094 4.568123 5.520991 6.353104 22 O 3.799101 2.689152 3.661106 4.191920 4.525454 23 O 4.192416 3.662264 2.688330 3.798965 5.137053 6 7 8 9 10 6 H 0.000000 7 C 3.818085 0.000000 8 H 4.118804 1.086285 0.000000 9 H 2.494063 3.614030 4.418968 0.000000 10 H 4.304246 2.408649 2.538211 4.841818 0.000000 11 C 3.459110 3.072062 4.067103 2.199500 3.507643 12 H 4.309228 3.311222 4.389274 2.491385 4.170298 13 H 3.743274 4.135293 5.087510 2.564683 4.210062 14 C 3.985608 2.669448 3.517775 3.507694 2.199534 15 H 4.943633 2.738417 3.608446 4.170187 2.491276 16 H 4.457298 3.694600 4.434325 4.210233 2.564992 17 C 3.280761 1.500423 2.288395 2.407582 3.614744 18 H 3.177348 2.288207 2.703385 2.537770 4.419740 19 C 5.464627 2.348759 3.187394 4.096413 4.097268 20 H 5.782160 3.002879 3.950576 4.226162 4.226889 21 H 6.352636 3.102250 3.712273 4.958665 4.959474 22 O 5.136487 1.430111 2.047814 4.448299 2.922044 23 O 4.525092 2.352299 3.237049 2.921274 4.449221 11 12 13 14 15 11 C 0.000000 12 H 1.110503 0.000000 13 H 1.105049 1.767893 0.000000 14 C 1.541955 2.189750 2.184271 0.000000 15 H 2.189755 2.309916 2.905897 1.110516 0.000000 16 H 2.184283 2.905608 2.302223 1.105055 1.767899 17 C 2.669008 2.738346 3.693914 3.072321 3.311340 18 H 3.517840 3.608806 4.434085 4.067629 4.389513 19 C 3.336032 2.762662 4.361085 3.336376 2.762946 20 H 3.023066 2.277381 3.902723 3.023375 2.277797 21 H 4.412194 3.760984 5.422093 4.412492 3.761176 22 O 3.492848 3.356331 4.563474 2.935597 2.428262 23 O 2.935521 2.428432 3.933793 3.493413 3.356802 16 17 18 19 20 16 H 0.000000 17 C 4.135581 0.000000 18 H 5.088141 1.086364 0.000000 19 C 4.361334 2.348837 3.187219 0.000000 20 H 3.902838 3.002890 3.950491 1.098305 0.000000 21 H 5.422297 3.102419 3.712069 1.098690 1.859505 22 O 3.933997 2.352317 3.236824 1.447069 2.082311 23 O 4.563917 1.430270 2.047756 1.447029 2.082323 21 22 23 21 H 0.000000 22 O 2.069320 0.000000 23 O 2.069300 2.324617 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263329 1.1206070 1.0408872 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6109258771 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000092 0.000000 0.000093 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518323442840E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.85D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.56D-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. 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 -0.002307880 0.004870956 -0.005384961 2 6 0.054397539 0.013857929 -0.027204454 3 6 0.054350247 -0.013824576 -0.027202453 4 6 -0.002298932 -0.004850865 -0.005394532 5 1 -0.002372117 -0.001008476 0.003348628 6 1 -0.002368797 0.001007509 0.003348849 7 6 -0.045006430 -0.017954830 0.034882167 8 1 0.002277896 0.003031771 -0.001172748 9 1 0.000679387 -0.000599918 -0.000470124 10 1 0.000687078 0.000601889 -0.000474030 11 6 -0.000360096 -0.000059635 0.000425078 12 1 -0.000477728 -0.000215784 0.001637481 13 1 -0.001160921 0.000546998 -0.001670527 14 6 -0.000359846 0.000066307 0.000433083 15 1 -0.000476550 0.000215006 0.001638589 16 1 -0.001161359 -0.000543344 -0.001669562 17 6 -0.044968283 0.017888277 0.034891071 18 1 0.002268593 -0.003030208 -0.001170046 19 6 -0.005150498 0.000002651 -0.002723204 20 1 -0.000074597 -0.000000109 -0.000148925 21 1 -0.000441803 0.000001016 -0.000363854 22 8 -0.002827215 0.001903372 -0.002777286 23 8 -0.002847687 -0.001905935 -0.002778241 ------------------------------------------------------------------- Cartesian Forces: Max 0.054397539 RMS 0.014829578 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 = 0.000006227 at pt 45 Maximum DWI gradient std dev = 0.001905204 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.80390 # 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 -2.056969 -0.673407 -0.702332 2 6 0 -0.979372 -1.324583 0.061674 3 6 0 -0.977891 1.324601 0.063204 4 6 0 -2.056331 0.675361 -0.701490 5 1 0 -2.707184 -1.272955 -1.327452 6 1 0 -2.706034 1.276328 -1.325756 7 6 0 0.498586 -0.754853 -0.895714 8 1 0 0.450837 -1.339356 -1.812781 9 1 0 -0.948789 2.418682 0.021479 10 1 0 -0.950615 -2.418542 0.018103 11 6 0 -0.725583 0.769918 1.458956 12 1 0 0.260270 1.152619 1.797907 13 1 0 -1.464314 1.151967 2.185587 14 6 0 -0.726153 -0.771974 1.457962 15 1 0 0.259579 -1.155837 1.795996 16 1 0 -1.464840 -1.154429 2.184432 17 6 0 0.498769 0.756192 -0.894460 18 1 0 0.451762 1.341899 -1.810889 19 6 0 2.331874 -0.000714 0.373042 20 1 0 2.197133 -0.001508 1.463180 21 1 0 3.373604 -0.000763 0.023472 22 8 0 1.674915 -1.162003 -0.184924 23 8 0 1.675579 1.161716 -0.183225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472735 0.000000 3 C 2.396350 2.649185 0.000000 4 C 1.348768 2.396254 1.472855 0.000000 5 H 1.083057 2.217581 3.416383 2.147411 0.000000 6 H 2.147419 3.416293 2.217661 1.083044 2.549284 7 C 2.564156 1.850822 2.724636 2.934423 3.275941 8 H 2.822353 2.357816 3.557703 3.402931 3.195785 9 H 3.363478 3.743605 1.095263 2.188265 4.305781 10 H 2.188274 1.095204 3.743515 3.363429 2.491670 11 C 2.920093 2.530561 1.522976 2.539165 3.982982 12 H 3.867191 3.269212 2.138180 3.441133 4.945408 13 H 3.467464 3.298405 2.184244 2.985440 4.445944 14 C 2.539224 1.522865 2.530682 2.920169 3.454562 15 H 3.441043 2.138072 3.269018 3.867061 4.309447 16 H 2.985868 2.184201 3.298836 3.467930 3.727036 17 C 2.934700 2.725567 1.849523 2.563651 3.818776 18 H 3.403541 3.558758 2.357209 2.822334 4.129178 19 C 4.568467 3.579655 3.578688 4.568155 5.468307 20 H 4.820609 3.715499 3.714738 4.820363 5.784161 21 H 5.519997 4.549984 4.549031 5.519683 6.357629 22 O 3.799131 2.670671 3.644468 4.191055 4.529952 23 O 4.191547 3.645604 2.669862 3.798986 5.142518 6 7 8 9 10 6 H 0.000000 7 C 3.818406 0.000000 8 H 4.128539 1.088547 0.000000 9 H 2.491571 3.606586 4.409797 0.000000 10 H 4.305754 2.388118 2.545750 4.837226 0.000000 11 C 3.454455 3.060717 4.066603 2.198768 3.506134 12 H 4.309470 3.309205 4.391278 2.494080 4.169788 13 H 3.726509 4.121087 5.085414 2.560019 4.208373 14 C 3.983034 2.653313 3.522071 3.506186 2.198809 15 H 4.945263 2.731888 3.618498 4.169682 2.493973 16 H 4.446410 3.674507 4.436408 4.208539 2.560349 17 C 3.275259 1.511046 2.288434 2.387099 3.607274 18 H 3.195517 2.288254 2.681256 2.545305 4.410532 19 C 5.467840 2.353595 3.179321 4.091433 4.092262 20 H 5.783777 3.002826 3.946049 4.222871 4.223579 21 H 6.357152 3.111154 3.702192 4.953463 4.954246 22 O 5.141952 1.433437 2.044440 4.443841 2.917793 23 O 4.529575 2.359278 3.226578 2.917049 4.444736 11 12 13 14 15 11 C 0.000000 12 H 1.110519 0.000000 13 H 1.104390 1.767621 0.000000 14 C 1.541893 2.189212 2.185376 0.000000 15 H 2.189218 2.308456 2.906810 1.110534 0.000000 16 H 2.185390 2.906523 2.306397 1.104395 1.767627 17 C 2.652884 2.731827 3.673830 3.060983 3.309323 18 H 3.522100 3.618827 4.436129 4.067104 4.391496 19 C 3.334836 2.766218 4.361770 3.335180 2.766498 20 H 3.022811 2.279362 3.906222 3.023118 2.279771 21 H 4.411111 3.764539 5.423004 4.411409 3.764729 22 O 3.492428 3.360106 4.563829 2.935357 2.434596 23 O 2.935276 2.434763 3.933230 3.492989 3.360569 16 17 18 19 20 16 H 0.000000 17 C 4.121384 0.000000 18 H 5.086021 1.088625 0.000000 19 C 4.362021 2.353666 3.179148 0.000000 20 H 3.906338 3.002834 3.945958 1.098433 0.000000 21 H 5.423212 3.111311 3.701997 1.098817 1.859258 22 O 3.933441 2.359286 3.226358 1.446207 2.082236 23 O 4.564270 1.433593 2.044378 1.446167 2.082248 21 22 23 21 H 0.000000 22 O 2.068200 0.000000 23 O 2.068180 2.323720 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9316743 1.1247160 1.0438170 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8977717077 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000135 0.000000 0.000126 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612298599743E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-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. 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 -0.001135411 0.003677419 -0.004590216 2 6 0.053590333 0.014060515 -0.027684286 3 6 0.053518845 -0.014017193 -0.027667504 4 6 -0.001126604 -0.003658421 -0.004598622 5 1 -0.002314178 -0.001021203 0.003511064 6 1 -0.002310816 0.001019937 0.003510878 7 6 -0.044243797 -0.016219167 0.035034144 8 1 0.001756752 0.003012978 -0.000743590 9 1 0.000912133 -0.000660801 -0.000566582 10 1 0.000919948 0.000663127 -0.000570448 11 6 -0.000010708 -0.000121817 -0.000270286 12 1 -0.000559230 -0.000179195 0.001755605 13 1 -0.001303599 0.000576116 -0.001931303 14 6 -0.000009666 0.000129883 -0.000263273 15 1 -0.000558173 0.000178491 0.001757303 16 1 -0.001304522 -0.000572139 -0.001931041 17 6 -0.044187910 0.016143396 0.035028743 18 1 0.001747863 -0.003011730 -0.000742185 19 6 -0.005585196 0.000002156 -0.002846439 20 1 -0.000094568 -0.000000020 -0.000159179 21 1 -0.000482038 0.000000935 -0.000389948 22 8 -0.003599493 0.001928869 -0.002820365 23 8 -0.003619965 -0.001932135 -0.002822470 ------------------------------------------------------------------- Cartesian Forces: Max 0.053590333 RMS 0.014643519 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= -0.0010583086 Current lowest Hessian eigenvalue = 0.0006211279 Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005344 at pt 67 Maximum DWI gradient std dev = 0.001579466 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.06161 # 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 -2.057148 -0.672373 -0.703659 2 6 0 -0.962563 -1.320124 0.052884 3 6 0 -0.961109 1.320159 0.054422 4 6 0 -2.056507 0.674332 -0.702820 5 1 0 -2.715856 -1.276879 -1.314002 6 1 0 -2.714694 1.280247 -1.312307 7 6 0 0.484745 -0.759715 -0.884617 8 1 0 0.456516 -1.328229 -1.815118 9 1 0 -0.944931 2.416157 0.019168 10 1 0 -0.946728 -2.416008 0.015777 11 6 0 -0.725537 0.769871 1.458756 12 1 0 0.258025 1.152035 1.804723 13 1 0 -1.469511 1.154175 2.177866 14 6 0 -0.726106 -0.771924 1.457764 15 1 0 0.257339 -1.155255 1.802820 16 1 0 -1.470041 -1.156622 2.176710 17 6 0 0.484948 0.761029 -0.883367 18 1 0 0.457410 1.330775 -1.813223 19 6 0 2.330039 -0.000713 0.372124 20 1 0 2.196733 -0.001508 1.462563 21 1 0 3.371707 -0.000760 0.021954 22 8 0 1.673966 -1.161545 -0.185596 23 8 0 1.674626 1.161257 -0.183898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479883 0.000000 3 C 2.397117 2.640284 0.000000 4 C 1.346705 2.397010 1.480001 0.000000 5 H 1.082517 2.223574 3.419989 2.148374 0.000000 6 H 2.148381 3.419889 2.223646 1.082505 2.557126 7 C 2.549822 1.813193 2.701512 2.923612 3.270425 8 H 2.825597 2.345908 3.538192 3.400404 3.212118 9 H 3.361328 3.736476 1.096685 2.188795 4.307207 10 H 2.188809 1.096626 3.736394 3.361278 2.489125 11 C 2.920495 2.529968 1.526586 2.540279 3.979791 12 H 3.870461 3.266550 2.139651 3.445726 4.946719 13 H 3.461904 3.300713 2.189757 2.978785 4.433569 14 C 2.540341 1.526474 2.530099 2.920572 3.449169 15 H 3.445644 2.139537 3.266371 3.870336 4.309206 16 H 2.979214 2.189727 3.301145 3.462373 3.708313 17 C 2.923899 2.702416 1.811948 2.549335 3.818856 18 H 3.400990 3.539202 2.345295 2.825543 4.137475 19 C 4.566820 3.561459 3.560519 4.566506 5.471076 20 H 4.820589 3.702310 3.701571 4.820341 5.785275 21 H 5.518156 4.530738 4.529810 5.517840 6.361736 22 O 3.798538 2.652038 3.627683 4.189796 4.533998 23 O 4.190284 3.628786 2.651254 3.798385 5.147618 6 7 8 9 10 6 H 0.000000 7 C 3.818478 0.000000 8 H 4.136851 1.090797 0.000000 9 H 2.489012 3.598190 4.398760 0.000000 10 H 4.307181 2.367093 2.550399 4.832167 0.000000 11 C 3.449060 3.048903 4.064176 2.197910 3.504416 12 H 4.309220 3.307376 4.392534 2.496661 4.169254 13 H 3.707787 4.106202 5.080928 2.554948 4.206440 14 C 3.979846 2.636865 3.524178 3.504469 2.197956 15 H 4.946581 2.725891 3.627543 4.169155 2.496557 16 H 4.434042 3.653826 4.435737 4.206600 2.555296 17 C 3.269753 1.520745 2.287786 2.366131 3.598849 18 H 3.211808 2.287621 2.659005 2.549955 4.399458 19 C 5.470603 2.358091 3.171185 4.085495 4.086298 20 H 5.784886 3.002504 3.941032 4.218832 4.219519 21 H 6.361251 3.119685 3.692607 4.947208 4.947963 22 O 5.147053 1.436782 2.040909 4.438525 2.912433 23 O 4.533607 2.365789 3.215931 2.911716 4.439390 11 12 13 14 15 11 C 0.000000 12 H 1.110467 0.000000 13 H 1.103769 1.767377 0.000000 14 C 1.541795 2.188724 2.186562 0.000000 15 H 2.188729 2.307290 2.907944 1.110482 0.000000 16 H 2.186577 2.907660 2.310798 1.103773 1.767381 17 C 2.636455 2.725841 3.653166 3.049179 3.307499 18 H 3.524177 3.627842 4.435426 4.064654 4.392737 19 C 3.333334 2.770272 4.362459 3.333677 2.770549 20 H 3.022367 2.281736 3.910065 3.022673 2.282138 21 H 4.409726 3.768583 5.423950 4.410025 3.768771 22 O 3.491687 3.364358 4.563985 2.934755 2.441449 23 O 2.934668 2.441609 3.932376 3.492242 3.364815 16 17 18 19 20 16 H 0.000000 17 C 4.106512 0.000000 18 H 5.081513 1.090872 0.000000 19 C 4.362713 2.358150 3.171016 0.000000 20 H 3.910182 3.002508 3.940938 1.098557 0.000000 21 H 5.424161 3.119825 3.692423 1.098951 1.859011 22 O 3.932594 2.365784 3.215717 1.445342 2.082162 23 O 4.564424 1.436932 2.040846 1.445303 2.082174 21 22 23 21 H 0.000000 22 O 2.067081 0.000000 23 O 2.067061 2.322802 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9374618 1.1290779 1.0468846 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2158855435 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000178 0.000000 0.000154 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704184118709E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.08D-09 Max=7.40D-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. 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 -0.000006222 0.002739421 -0.003768175 2 6 0.051663501 0.013805633 -0.027333425 3 6 0.051566489 -0.013752150 -0.027300211 4 6 0.000000811 -0.002721530 -0.003775534 5 1 -0.002206410 -0.001010463 0.003617209 6 1 -0.002203220 0.001008853 0.003616566 7 6 -0.042388869 -0.014309476 0.034349599 8 1 0.001240566 0.002921166 -0.000369633 9 1 0.001115288 -0.000689507 -0.000648814 10 1 0.001123225 0.000692304 -0.000652676 11 6 0.000293294 -0.000168511 -0.000975185 12 1 -0.000636435 -0.000131035 0.001829736 13 1 -0.001420182 0.000581233 -0.002152257 14 6 0.000295608 0.000178072 -0.000970178 15 1 -0.000635568 0.000130449 0.001832057 16 1 -0.001421634 -0.000577095 -0.002152962 17 6 -0.042315248 0.014225207 0.034328651 18 1 0.001232705 -0.002920545 -0.000369781 19 6 -0.005936340 0.000001537 -0.002909482 20 1 -0.000116260 0.000000083 -0.000166845 21 1 -0.000516753 0.000000802 -0.000410361 22 8 -0.004354292 0.001905653 -0.002807490 23 8 -0.004374053 -0.001910099 -0.002810812 ------------------------------------------------------------------- Cartesian Forces: Max 0.051663501 RMS 0.014136087 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 = 0.000005090 at pt 29 Maximum DWI gradient std dev = 0.001387377 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.31932 # 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 -2.056969 -0.671570 -0.704770 2 6 0 -0.945810 -1.315624 0.043945 3 6 0 -0.944392 1.315678 0.045497 4 6 0 -2.056326 0.673536 -0.703933 5 1 0 -2.724419 -1.280902 -1.299635 6 1 0 -2.723245 1.284262 -1.297944 7 6 0 0.471064 -0.764143 -0.873383 8 1 0 0.460477 -1.317058 -1.816187 9 1 0 -0.940170 2.413465 0.016462 10 1 0 -0.941935 -2.413303 0.013056 11 6 0 -0.725399 0.769808 1.458315 12 1 0 0.255390 1.151633 1.812059 13 1 0 -1.475357 1.156459 2.169018 14 6 0 -0.725967 -0.771857 1.457325 15 1 0 0.254706 -1.154855 1.810166 16 1 0 -1.475894 -1.158890 2.167857 17 6 0 0.471294 0.765427 -0.872143 18 1 0 0.461342 1.319605 -1.814295 19 6 0 2.328018 -0.000713 0.371154 20 1 0 2.196225 -0.001507 1.461893 21 1 0 3.369600 -0.000757 0.020296 22 8 0 1.672792 -1.161077 -0.186289 23 8 0 1.673447 1.160788 -0.184591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486625 0.000000 3 C 2.397891 2.631303 0.000000 4 C 1.345106 2.397775 1.486738 0.000000 5 H 1.081961 2.229319 3.423464 2.149659 0.000000 6 H 2.149665 3.423354 2.229381 1.081951 2.565165 7 C 2.535340 1.775712 2.678342 2.912616 3.264941 8 H 2.826559 2.331895 3.517218 3.396155 3.226716 9 H 3.359294 3.729195 1.098179 2.189093 4.308596 10 H 2.189111 1.098120 3.729123 3.359243 2.486512 11 C 2.920546 2.529437 1.530356 2.540857 3.975900 12 H 3.873693 3.264424 2.141758 3.450046 4.947638 13 H 3.455231 3.302659 2.194679 2.970620 4.419552 14 C 2.540920 1.530247 2.529579 2.920625 3.442930 15 H 3.449972 2.141640 3.264265 3.873574 4.308357 16 H 2.971046 2.194666 3.303088 3.455700 3.687439 17 C 2.912918 2.679212 1.774544 2.534878 3.818743 18 H 3.396721 3.518176 2.331293 2.826475 4.144464 19 C 4.564621 3.543163 3.542259 4.564306 5.473348 20 H 4.820070 3.689155 3.688446 4.819821 5.785813 21 H 5.515737 4.511340 4.510450 5.515419 6.365379 22 O 3.797309 2.633242 3.610774 4.188088 4.537550 23 O 4.188570 3.611835 2.632491 3.797148 5.152319 6 7 8 9 10 6 H 0.000000 7 C 3.818354 0.000000 8 H 4.143854 1.093027 0.000000 9 H 2.486387 3.588955 4.386025 0.000000 10 H 4.308570 2.345649 2.552380 4.826770 0.000000 11 C 3.442821 3.036667 4.060010 2.196970 3.502550 12 H 4.308361 3.305800 4.393252 2.499150 4.168784 13 H 3.686921 4.090657 5.074209 2.549507 4.204273 14 C 3.975960 2.620141 3.524311 3.502606 2.197020 15 H 4.947508 2.720460 3.635807 4.168694 2.499049 16 H 4.420029 3.632576 4.432511 4.204429 2.549868 17 C 3.264288 1.529571 2.286500 2.344756 3.589585 18 H 3.226370 2.286355 2.636664 2.551948 4.386685 19 C 5.472870 2.362197 3.163058 4.078616 4.079389 20 H 5.785421 3.001884 3.935646 4.214064 4.214728 21 H 6.364887 3.127767 3.683520 4.939898 4.940623 22 O 5.151757 1.440071 2.037304 4.432384 2.905960 23 O 4.537146 2.371818 3.205172 2.905273 4.433217 11 12 13 14 15 11 C 0.000000 12 H 1.110347 0.000000 13 H 1.103193 1.767181 0.000000 14 C 1.541666 2.188312 2.187807 0.000000 15 H 2.188317 2.306489 2.909307 1.110362 0.000000 16 H 2.187823 2.909029 2.315350 1.103196 1.767183 17 C 2.619758 2.720425 3.631944 3.036956 3.305931 18 H 3.524288 3.636079 4.432178 4.060469 4.393446 19 C 3.331512 2.774868 4.363143 3.331854 2.775143 20 H 3.021726 2.284555 3.914260 3.022030 2.284951 21 H 4.408024 3.773157 5.424920 4.408323 3.773346 22 O 3.490610 3.369132 4.563911 2.933768 2.448844 23 O 2.933678 2.448996 3.931216 3.491159 3.369582 16 17 18 19 20 16 H 0.000000 17 C 4.090983 0.000000 18 H 5.074776 1.093097 0.000000 19 C 4.363400 2.362240 3.162895 0.000000 20 H 3.914381 3.001883 3.935552 1.098673 0.000000 21 H 5.425136 3.127884 3.683347 1.099088 1.858766 22 O 3.931441 2.371795 3.204965 1.444475 2.082088 23 O 4.564347 1.440211 2.037242 1.444438 2.082100 21 22 23 21 H 0.000000 22 O 2.065957 0.000000 23 O 2.065938 2.321867 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9436729 1.1337003 1.0500935 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5650069731 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.792045760386E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=6.29D-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. 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 0.001045555 0.002012013 -0.002935657 2 6 0.048637317 0.013078159 -0.026150346 3 6 0.048515089 -0.013014886 -0.026100203 4 6 0.001049175 -0.001995173 -0.002941946 5 1 -0.002056834 -0.000977873 0.003665120 6 1 -0.002054061 0.000975866 0.003663989 7 6 -0.039471061 -0.012269859 0.032809468 8 1 0.000765182 0.002771048 -0.000070325 9 1 0.001277378 -0.000682436 -0.000711390 10 1 0.001285454 0.000685782 -0.000715296 11 6 0.000529543 -0.000198024 -0.001646566 12 1 -0.000706956 -0.000075194 0.001859164 13 1 -0.001506649 0.000562072 -0.002323608 14 6 0.000533628 0.000209165 -0.001644542 15 1 -0.000706344 0.000074761 0.001862109 16 1 -0.001508654 -0.000557948 -0.002325545 17 6 -0.039381023 0.012178446 0.032772718 18 1 0.000758784 -0.002771346 -0.000072134 19 6 -0.006198096 0.000000748 -0.002915197 20 1 -0.000139155 0.000000198 -0.000171874 21 1 -0.000545116 0.000000617 -0.000424832 22 8 -0.005052393 0.001832320 -0.002739238 23 8 -0.005070765 -0.001838454 -0.002743871 ------------------------------------------------------------------- Cartesian Forces: Max 0.048637317 RMS 0.013307895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005223 at pt 29 Maximum DWI gradient std dev = 0.001307910 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.57703 # 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 -2.056416 -0.670941 -0.705661 2 6 0 -0.929111 -1.311141 0.034922 3 6 0 -0.927741 1.311219 0.036495 4 6 0 -2.055773 0.672912 -0.704826 5 1 0 -2.732903 -1.285042 -1.284158 6 1 0 -2.731719 1.288394 -1.282472 7 6 0 0.457614 -0.768147 -0.862039 8 1 0 0.462834 -1.305801 -1.816210 9 1 0 -0.934476 2.410678 0.013344 10 1 0 -0.936206 -2.410501 0.009921 11 6 0 -0.725180 0.769733 1.457613 12 1 0 0.252288 1.151452 1.819962 13 1 0 -1.481937 1.158780 2.158928 14 6 0 -0.725746 -0.771778 1.456623 15 1 0 0.251606 -1.154676 1.818083 16 1 0 -1.482483 -1.161193 2.157756 17 6 0 0.457879 0.769397 -0.860816 18 1 0 0.463676 1.308344 -1.814328 19 6 0 2.325773 -0.000713 0.370121 20 1 0 2.195581 -0.001506 1.461160 21 1 0 3.367234 -0.000755 0.018469 22 8 0 1.671356 -1.160603 -0.187006 23 8 0 1.672007 1.160312 -0.185310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493030 0.000000 3 C 2.398680 2.622361 0.000000 4 C 1.343854 2.398555 1.493134 0.000000 5 H 1.081394 2.234798 3.426851 2.151213 0.000000 6 H 2.151218 3.426734 2.234845 1.081386 2.573437 7 C 2.520763 1.738501 2.655247 2.901462 3.259565 8 H 2.825418 2.316081 3.494998 3.390260 3.239791 9 H 3.357394 3.721886 1.099723 2.189271 4.310012 10 H 2.189291 1.099666 3.721824 3.357340 2.483831 11 C 2.920186 2.528967 1.534215 2.540865 3.971191 12 H 3.876855 3.262888 2.144469 3.454084 4.948073 13 H 3.447286 3.304168 2.198884 2.960818 4.403638 14 C 2.540929 1.534113 2.529119 2.920267 3.435694 15 H 3.454020 2.144350 3.262752 3.876744 4.306761 16 H 2.961233 2.198893 3.304589 3.447750 3.664104 17 C 2.901780 2.656074 1.737434 2.520335 3.818511 18 H 3.390808 3.495895 2.315512 2.825313 4.150283 19 C 4.561808 3.524748 3.523893 4.561494 5.475065 20 H 4.818998 3.676003 3.675331 4.818750 5.785689 21 H 5.512667 4.491766 4.490925 5.512349 6.368509 22 O 3.795400 2.614257 3.593767 4.185858 4.540565 23 O 4.186334 3.594774 2.613553 3.795233 5.156593 6 7 8 9 10 6 H 0.000000 7 C 3.818110 0.000000 8 H 4.149686 1.095236 0.000000 9 H 2.483696 3.578986 4.371723 0.000000 10 H 4.309984 2.323870 2.551946 4.821181 0.000000 11 C 3.435589 3.024048 4.054274 2.196001 3.500604 12 H 4.306756 3.304565 4.393651 2.501585 4.168485 13 H 3.663604 4.074450 5.065374 2.543717 4.201882 14 C 3.971256 2.603180 3.522689 3.500664 2.196053 15 H 4.947955 2.715677 3.643562 4.168408 2.501488 16 H 4.404116 3.610765 4.426915 4.202033 2.544088 17 C 3.258939 1.537545 2.284568 2.323060 3.579582 18 H 3.239416 2.284449 2.614146 2.551539 4.372340 19 C 5.474585 2.365839 3.154970 4.070788 4.071526 20 H 5.785295 3.000921 3.929981 4.208570 4.209209 21 H 6.368012 3.135295 3.674878 4.931505 4.932194 22 O 5.156035 1.443213 2.033695 4.425444 2.898345 23 O 4.540150 2.377324 3.194315 2.897694 4.426239 11 12 13 14 15 11 C 0.000000 12 H 1.110157 0.000000 13 H 1.102670 1.767056 0.000000 14 C 1.541512 2.188008 2.189089 0.000000 15 H 2.188013 2.306128 2.910914 1.110172 0.000000 16 H 2.189106 2.910646 2.319973 1.102671 1.767056 17 C 2.602833 2.715659 3.610174 3.024353 3.304709 18 H 3.522652 3.643812 4.426572 4.054720 4.393842 19 C 3.329345 2.780083 4.363818 3.329684 2.780358 20 H 3.020872 2.287890 3.918837 3.021174 2.288282 21 H 4.405978 3.778339 5.425913 4.406274 3.778529 22 O 3.489177 3.374504 4.563573 2.932371 2.456849 23 O 2.932278 2.456989 3.929734 3.489719 3.374950 16 17 18 19 20 16 H 0.000000 17 C 4.074795 0.000000 18 H 5.065925 1.095300 0.000000 19 C 4.364077 2.365862 3.154814 0.000000 20 H 3.918964 3.000912 3.929888 1.098779 0.000000 21 H 5.426133 3.135383 3.674715 1.099227 1.858528 22 O 3.929963 2.377278 3.194115 1.443605 2.082010 23 O 4.564006 1.443340 2.033636 1.443570 2.082022 21 22 23 21 H 0.000000 22 O 2.064817 0.000000 23 O 2.064800 2.320916 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9502895 1.1386022 1.0534528 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9454853846 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000268 0.000000 0.000201 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.873898534725E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.29D-09 Max=4.98D-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. 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 0.001992609 0.001446549 -0.002095074 2 6 0.044471344 0.011853706 -0.024117300 3 6 0.044326701 -0.011781928 -0.024051420 4 6 0.001991222 -0.001430677 -0.002100106 5 1 -0.001870175 -0.000922657 0.003648069 6 1 -0.001868100 0.000920197 0.003646448 7 6 -0.035471907 -0.010109389 0.030356014 8 1 0.000356165 0.002571929 0.000143809 9 1 0.001388728 -0.000636730 -0.000749020 10 1 0.001396943 0.000640637 -0.000753010 11 6 0.000676866 -0.000208085 -0.002244923 12 1 -0.000768276 -0.000015289 0.001842239 13 1 -0.001558423 0.000517832 -0.002434036 14 6 0.000683205 0.000220886 -0.002246758 15 1 -0.000767980 0.000015037 0.001845771 16 1 -0.001560973 -0.000513909 -0.002437449 17 6 -0.035368864 0.010013183 0.030304715 18 1 0.000351460 -0.002573372 0.000140395 19 6 -0.006356767 -0.000000271 -0.002862449 20 1 -0.000162830 0.000000319 -0.000173999 21 1 -0.000565504 0.000000385 -0.000432356 22 8 -0.005649524 0.001703874 -0.002611745 23 8 -0.005665919 -0.001712229 -0.002617817 ------------------------------------------------------------------- Cartesian Forces: Max 0.044471344 RMS 0.012145313 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 = 0.000005561 at pt 19 Maximum DWI gradient std dev = 0.001351575 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.83474 # 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 -2.055450 -0.670444 -0.706312 2 6 0 -0.912466 -1.306754 0.025885 3 6 0 -0.911157 1.306861 0.027487 4 6 0 -2.054809 0.672421 -0.705478 5 1 0 -2.741373 -1.289333 -1.267256 6 1 0 -2.740181 1.292671 -1.265578 7 6 0 0.444491 -0.771712 -0.850619 8 1 0 0.463711 -1.294348 -1.815413 9 1 0 -0.927770 2.407889 0.009777 10 1 0 -0.929461 -2.407691 0.006335 11 6 0 -0.724901 0.769650 1.456616 12 1 0 0.248595 1.151541 1.828541 13 1 0 -1.489404 1.161088 2.147398 14 6 0 -0.725464 -0.771690 1.455624 15 1 0 0.247914 -1.154766 1.826680 16 1 0 -1.489965 -1.163484 2.146206 17 6 0 0.444798 0.772924 -0.849418 18 1 0 0.464534 1.296881 -1.813549 19 6 0 2.323243 -0.000713 0.369008 20 1 0 2.194753 -0.001504 1.460344 21 1 0 3.364537 -0.000754 0.016427 22 8 0 1.669607 -1.160125 -0.187753 23 8 0 1.670253 1.159832 -0.186059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499138 0.000000 3 C 2.399500 2.613616 0.000000 4 C 1.342865 2.399369 1.499230 0.000000 5 H 1.080820 2.239959 3.430200 2.153008 0.000000 6 H 2.153011 3.430077 2.239988 1.080813 2.582005 7 C 2.506149 1.701723 2.632360 2.890170 3.254420 8 H 2.822328 2.298781 3.471719 3.382761 3.251625 9 H 3.355678 3.714709 1.101295 2.189441 4.311544 10 H 2.189462 1.101242 3.714658 3.355619 2.481085 11 C 2.919330 2.528562 1.538083 2.540229 3.965482 12 H 3.879914 3.262030 2.147777 3.457814 4.947902 13 H 3.437816 3.305135 2.202191 2.949133 4.385413 14 C 2.540291 1.537991 2.528722 2.919414 3.427232 15 H 3.457760 2.147660 3.261924 3.879816 4.304229 16 H 2.949529 2.202224 3.305540 3.438270 3.637799 17 C 2.890507 2.633131 1.700785 2.505765 3.818269 18 H 3.383292 3.472544 2.298269 2.822209 4.155091 19 C 4.558268 3.506179 3.505387 4.557957 5.476152 20 H 4.817272 3.662808 3.662183 4.817026 5.784777 21 H 5.508820 4.471966 4.471190 5.508505 6.371061 22 O 3.792723 2.595042 3.576688 4.183006 4.542991 23 O 4.183472 3.577625 2.594398 3.792552 5.160411 6 7 8 9 10 6 H 0.000000 7 C 3.817853 0.000000 8 H 4.154504 1.097426 0.000000 9 H 2.480942 3.568367 4.355926 0.000000 10 H 4.311514 2.301856 2.549358 4.815581 0.000000 11 C 3.427134 3.011081 4.047105 2.195069 3.498666 12 H 4.304216 3.303813 4.393979 2.504027 4.168499 13 H 3.637330 4.057558 5.054473 2.537592 4.199271 14 C 3.965553 2.586030 3.519516 3.498732 2.195121 15 H 4.947800 2.711698 3.651150 4.168438 2.503936 16 H 4.385888 3.588393 4.419095 4.199417 2.537965 17 C 3.253831 1.544636 2.281910 2.301146 3.568923 18 H 3.251229 2.281822 2.591230 2.548993 4.356496 19 C 5.475672 2.368891 3.146911 4.061958 4.062655 20 H 5.784386 2.999532 3.924097 4.202318 4.202927 21 H 6.370563 3.142104 3.666581 4.921941 4.922588 22 O 5.159859 1.446087 2.030142 4.417704 2.889506 23 O 4.542569 2.382224 3.183321 2.888896 4.418455 11 12 13 14 15 11 C 0.000000 12 H 1.109893 0.000000 13 H 1.102211 1.767032 0.000000 14 C 1.541340 2.187847 2.190385 0.000000 15 H 2.187851 2.306307 2.912785 1.109907 0.000000 16 H 2.190403 2.912532 2.324573 1.102210 1.767030 17 C 2.585731 2.711700 3.587858 3.011406 3.303975 18 H 3.519476 3.651380 4.418758 4.047539 4.394174 19 C 3.326790 2.786053 4.364486 3.327124 2.786330 20 H 3.019780 2.291858 3.923861 3.020079 2.292247 21 H 4.403541 3.784262 5.426939 4.403832 3.784455 22 O 3.487356 3.380609 4.562929 2.930518 2.465600 23 O 2.930424 2.465724 3.927908 3.487888 3.381054 16 17 18 19 20 16 H 0.000000 17 C 4.057924 0.000000 18 H 5.055010 1.097483 0.000000 19 C 4.364748 2.368889 3.146761 0.000000 20 H 3.923997 2.999514 3.924008 1.098874 0.000000 21 H 5.427162 3.142155 3.666427 1.099366 1.858303 22 O 3.928138 2.382149 3.183126 1.442727 2.081924 23 O 4.563358 1.446196 2.030089 1.442692 2.081933 21 22 23 21 H 0.000000 22 O 2.063642 0.000000 23 O 2.063627 2.319958 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9573011 1.1438205 1.0569803 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3586655594 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947641120242E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.40D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.57D-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. 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 0.002804097 0.001000324 -0.001239551 2 6 0.039096028 0.010105325 -0.021211486 3 6 0.038935455 -0.010027777 -0.021133479 4 6 0.002796249 -0.000985332 -0.001242999 5 1 -0.001648428 -0.000841193 0.003553362 6 1 -0.001647361 0.000838237 0.003551296 7 6 -0.030353598 -0.007826859 0.026905530 8 1 0.000032376 0.002326858 0.000267387 9 1 0.001439621 -0.000550218 -0.000756001 10 1 0.001447914 0.000554598 -0.000760071 11 6 0.000710577 -0.000194828 -0.002729407 12 1 -0.000817302 0.000045046 0.001775374 13 1 -0.001569084 0.000446703 -0.002468418 14 6 0.000719565 0.000209352 -0.002735773 15 1 -0.000817376 -0.000045096 0.001779403 16 1 -0.001572126 -0.000443163 -0.002473493 17 6 -0.030244166 0.007729737 0.026843212 18 1 0.000029366 -0.002329570 0.000262616 19 6 -0.006386417 -0.000001564 -0.002744354 20 1 -0.000186861 0.000000438 -0.000172575 21 1 -0.000575094 0.000000112 -0.000430854 22 8 -0.006089731 0.001510604 -0.002416027 23 8 -0.006103704 -0.001521732 -0.002423693 ------------------------------------------------------------------- Cartesian Forces: Max 0.039096028 RMS 0.010629281 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 = 0.000006015 at pt 19 Maximum DWI gradient std dev = 0.001564147 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.09244 # 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 -2.053988 -0.670050 -0.706663 2 6 0 -0.895882 -1.302582 0.016919 3 6 0 -0.894650 1.302726 0.018559 4 6 0 -2.053352 0.672034 -0.705831 5 1 0 -2.749943 -1.293815 -1.248416 6 1 0 -2.748748 1.297136 -1.246750 7 6 0 0.431854 -0.774782 -0.839184 8 1 0 0.463218 -1.282509 -1.814044 9 1 0 -0.919889 2.405225 0.005692 10 1 0 -0.921534 -2.405003 0.002227 11 6 0 -0.724593 0.769566 1.455267 12 1 0 0.244096 1.151975 1.838003 13 1 0 -1.498038 1.163309 2.134091 14 6 0 -0.725152 -0.771598 1.454270 15 1 0 0.243414 -1.155200 1.836166 16 1 0 -1.498616 -1.165688 2.132866 17 6 0 0.432212 0.775949 -0.838013 18 1 0 0.464030 1.285024 -1.812208 19 6 0 2.320328 -0.000714 0.367788 20 1 0 2.193658 -0.001502 1.459417 21 1 0 3.361390 -0.000754 0.014094 22 8 0 1.667459 -1.159651 -0.188540 23 8 0 1.668101 1.159353 -0.186849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504951 0.000000 3 C 2.400387 2.605308 0.000000 4 C 1.342085 2.400253 1.505026 0.000000 5 H 1.080246 2.244702 3.433564 2.155041 0.000000 6 H 2.155042 3.433439 2.244709 1.080241 2.590952 7 C 2.491574 1.665643 2.609860 2.878768 3.249722 8 H 2.817397 2.280347 3.447561 3.373648 3.262586 9 H 3.354244 3.707902 1.102864 2.189738 4.313326 10 H 2.189758 1.102818 3.707862 3.354179 2.478291 11 C 2.917829 2.528236 1.541853 2.538790 3.958469 12 H 3.882821 3.262016 2.151708 3.461171 4.946932 13 H 3.426393 3.305393 2.204312 2.935112 4.364181 14 C 2.538849 1.541775 2.528402 2.917915 3.417163 15 H 3.461128 2.151599 3.261944 3.882740 4.300470 16 H 2.935476 2.204373 3.305773 3.426829 3.607673 17 C 2.879124 2.610562 1.664863 2.491244 3.818175 18 H 3.374160 3.448299 2.279919 2.817275 4.159073 19 C 4.553800 3.487402 3.486688 4.553496 5.476483 20 H 4.814702 3.649502 3.648935 4.814462 5.782873 21 H 5.503978 4.451869 4.451175 5.503669 6.372938 22 O 3.789107 2.575532 3.559577 4.179366 4.544753 23 O 4.179817 3.560428 2.574964 3.788936 5.163726 6 7 8 9 10 6 H 0.000000 7 C 3.817745 0.000000 8 H 4.158499 1.099602 0.000000 9 H 2.478144 3.557171 4.338641 0.000000 10 H 4.313292 2.279748 2.544872 4.810230 0.000000 11 C 3.417079 2.997813 4.038601 2.194263 3.496855 12 H 4.300452 3.303782 4.394562 2.506564 4.169036 13 H 3.607252 4.039930 5.041460 2.531145 4.196433 14 C 3.958550 2.568774 3.514987 3.496929 2.194312 15 H 4.946853 2.708823 3.659037 4.168997 2.506480 16 H 4.364646 3.565473 4.409143 4.196572 2.531511 17 C 3.249185 1.550732 2.278344 2.279156 3.557680 18 H 3.262181 2.278291 2.567533 2.544571 4.339154 19 C 5.476009 2.371138 3.138829 4.051995 4.052642 20 H 5.782488 2.997579 3.918029 4.195215 4.195789 21 H 6.372443 3.147918 3.658468 4.911024 4.911619 22 O 5.163187 1.448511 2.026710 4.409131 2.879268 23 O 4.544329 2.386362 3.172096 2.878708 4.409829 11 12 13 14 15 11 C 0.000000 12 H 1.109542 0.000000 13 H 1.101840 1.767152 0.000000 14 C 1.541164 2.187882 2.191660 0.000000 15 H 2.187886 2.307176 2.914944 1.109556 0.000000 16 H 2.191679 2.914713 2.328997 1.101837 1.767148 17 C 2.568535 2.708846 3.565012 2.998159 3.303969 18 H 3.514956 3.659251 4.408832 4.039026 4.394769 19 C 3.323776 2.793020 4.365168 3.324101 2.793302 20 H 3.018402 2.296656 3.929451 3.018696 2.297043 21 H 4.400640 3.791168 5.428026 4.400924 3.791367 22 O 3.485096 3.387692 4.561921 2.928139 2.475350 23 O 2.928048 2.475454 3.925711 3.485613 3.388137 16 17 18 19 20 16 H 0.000000 17 C 4.040318 0.000000 18 H 5.041981 1.099648 0.000000 19 C 4.365432 2.371107 3.138686 0.000000 20 H 3.929599 2.997550 3.917945 1.098954 0.000000 21 H 5.428253 3.147927 3.658320 1.099505 1.858106 22 O 3.925939 2.386253 3.171904 1.441829 2.081816 23 O 4.562344 1.448598 2.026666 1.441797 2.081823 21 22 23 21 H 0.000000 22 O 2.062403 0.000000 23 O 2.062391 2.319004 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9647050 1.1494222 1.0607077 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8073304741 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000378 0.000000 0.000240 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101105648312 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-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. 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 0.003434728 0.000638578 -0.000355400 2 6 0.032452798 0.007819455 -0.017428881 3 6 0.032287923 -0.007740986 -0.017345679 4 6 0.003419287 -0.000624437 -0.000356804 5 1 -0.001390787 -0.000725961 0.003359480 6 1 -0.001391047 0.000722501 0.003357093 7 6 -0.024103387 -0.005438966 0.022365553 8 1 -0.000190994 0.002031373 0.000298496 9 1 0.001418275 -0.000422172 -0.000725454 10 1 0.001426461 0.000426782 -0.000729520 11 6 0.000597324 -0.000151884 -0.003050781 12 1 -0.000849602 0.000101438 0.001651541 13 1 -0.001528272 0.000345577 -0.002404595 14 6 0.000609127 0.000168141 -0.003061965 15 1 -0.000850085 -0.000101265 0.001655889 16 1 -0.001531670 -0.000342582 -0.002411375 17 6 -0.023998600 0.005346964 0.022298954 18 1 -0.000192570 -0.002035304 0.000292873 19 6 -0.006240796 -0.000003149 -0.002545041 20 1 -0.000210592 0.000000533 -0.000166304 21 1 -0.000569053 -0.000000188 -0.000416451 22 8 -0.006293557 0.001236161 -0.002136105 23 8 -0.006304909 -0.001250611 -0.002145520 ------------------------------------------------------------------- Cartesian Forces: Max 0.032452798 RMS 0.008748053 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 = 0.000006468 at pt 19 Maximum DWI gradient std dev = 0.002059391 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.35011 # 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 -2.051864 -0.669748 -0.706572 2 6 0 -0.879387 -1.298843 0.008153 3 6 0 -0.878247 1.299031 0.009840 4 6 0 -2.051239 0.671740 -0.705739 5 1 0 -2.758808 -1.298525 -1.226756 6 1 0 -2.757619 1.301821 -1.225107 7 6 0 0.419998 -0.777228 -0.827875 8 1 0 0.461460 -1.269988 -1.812430 9 1 0 -0.910506 2.402906 0.000965 10 1 0 -0.912097 -2.402652 -0.002527 11 6 0 -0.724330 0.769494 1.453458 12 1 0 0.238386 1.152888 1.848738 13 1 0 -1.508354 1.165287 2.118423 14 6 0 -0.724881 -0.771517 1.452454 15 1 0 0.237701 -1.156111 1.846930 16 1 0 -1.508957 -1.167648 2.117148 17 6 0 0.420412 0.778346 -0.826742 18 1 0 0.462265 1.272473 -1.810632 19 6 0 2.316846 -0.000717 0.366413 20 1 0 2.192132 -0.001498 1.458328 21 1 0 3.357587 -0.000756 0.011349 22 8 0 1.664766 -1.159202 -0.189376 23 8 0 1.665403 1.158896 -0.187689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510395 0.000000 3 C 2.401398 2.597874 0.000000 4 C 1.341488 2.401265 1.510449 0.000000 5 H 1.079686 2.248827 3.437001 2.157326 0.000000 6 H 2.157326 3.436879 2.248808 1.079684 2.600347 7 C 2.477170 1.630775 2.588061 2.867305 3.245869 8 H 2.810695 2.261244 3.422768 3.362846 3.273218 9 H 3.353283 3.701886 1.104382 2.190351 4.315566 10 H 2.190366 1.104345 3.701858 3.353213 2.475516 11 C 2.915389 2.528036 1.545359 2.536213 3.949601 12 H 3.885467 3.263151 2.156333 3.463992 4.944822 13 H 3.412236 3.304660 2.204778 2.917912 4.338690 14 C 2.536263 1.545299 2.528206 2.915478 3.404815 15 H 3.463961 2.156238 3.263121 3.885409 4.294985 16 H 2.918226 2.204865 3.305004 3.412640 3.572247 17 C 2.867676 2.588676 1.630183 2.476907 3.818488 18 H 3.363334 3.423401 2.260928 2.810582 4.162481 19 C 4.548024 3.468341 3.467724 4.547733 5.475834 20 H 4.810909 3.635979 3.635481 4.810679 5.779599 21 H 5.497738 4.431364 4.430772 5.497442 6.373962 22 O 3.784230 2.555628 3.542529 4.174647 4.545721 23 O 4.175075 3.543275 2.555154 3.784062 5.166452 6 7 8 9 10 6 H 0.000000 7 C 3.818048 0.000000 8 H 4.161926 1.101763 0.000000 9 H 2.475372 3.545486 4.319820 0.000000 10 H 4.315527 2.257804 2.538766 4.805559 0.000000 11 C 3.404753 2.984345 4.028847 2.193725 3.495376 12 H 4.294968 3.304933 4.395934 2.509335 4.170450 13 H 3.571904 4.021515 5.026166 2.524430 4.193345 14 C 3.949694 2.551603 3.509322 3.495459 2.193768 15 H 4.944773 2.707650 3.667963 4.170439 2.509261 16 H 4.339136 3.542098 4.397113 4.193474 2.524777 17 C 3.245397 1.555575 2.273530 2.257351 3.545936 18 H 3.272820 2.273516 2.542462 2.538555 4.320261 19 C 5.475375 2.372198 3.130633 4.040638 4.041223 20 H 5.779230 2.994818 3.911796 4.187054 4.187585 21 H 6.373482 3.152242 3.650297 4.898399 4.898928 22 O 5.165933 1.450183 2.023493 4.399644 2.867281 23 O 4.545304 2.389445 3.160497 2.866785 4.400275 11 12 13 14 15 11 C 0.000000 12 H 1.109081 0.000000 13 H 1.101601 1.767480 0.000000 14 C 1.541011 2.188209 2.192842 0.000000 15 H 2.188213 2.308999 2.917414 1.109093 0.000000 16 H 2.192862 2.917214 2.332936 1.101596 1.767474 17 C 2.551436 2.707694 3.541731 2.984712 3.305152 18 H 3.509313 3.668162 4.396851 4.029260 4.396159 19 C 3.320187 2.801443 4.365920 3.320500 2.801734 20 H 3.016654 2.302639 3.935823 3.016940 2.303029 21 H 4.397160 3.799514 5.429254 4.397431 3.799723 22 O 3.482320 3.396207 4.560469 2.925118 2.486578 23 O 2.925034 2.486654 3.923127 3.482818 3.396656 16 17 18 19 20 16 H 0.000000 17 C 4.021921 0.000000 18 H 5.026665 1.101795 0.000000 19 C 4.366185 2.372134 3.130497 0.000000 20 H 3.935989 2.994777 3.911719 1.099014 0.000000 21 H 5.429482 3.152204 3.650153 1.099642 1.857966 22 O 3.923346 2.389298 3.160304 1.440901 2.081663 23 O 4.560882 1.450244 2.023459 1.440871 2.081666 21 22 23 21 H 0.000000 22 O 2.061050 0.000000 23 O 2.061042 2.318099 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9724926 1.1555263 1.0646873 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2959947390 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000458 0.000000 0.000264 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106192582476 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-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. 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 0.003805818 0.000334172 0.000574739 2 6 0.024575885 0.005036938 -0.012841470 3 6 0.024424679 -0.004965170 -0.012764027 4 6 0.003782389 -0.000321056 0.000575945 5 1 -0.001092622 -0.000563708 0.003030263 6 1 -0.001094486 0.000559844 0.003027814 7 6 -0.016830275 -0.003030635 0.016675747 8 1 -0.000299769 0.001671125 0.000239675 9 1 0.001308196 -0.000256001 -0.000648256 10 1 0.001315870 0.000260389 -0.000652093 11 6 0.000288939 -0.000070086 -0.003138733 12 1 -0.000857796 0.000147053 0.001457560 13 1 -0.001417585 0.000210617 -0.002208390 14 6 0.000303185 0.000087932 -0.003154290 15 1 -0.000858701 -0.000146628 0.001461912 16 1 -0.001421046 -0.000208258 -0.002216603 17 6 -0.016746250 0.002952490 0.016615585 18 1 -0.000300492 -0.001675907 0.000234050 19 6 -0.005837144 -0.000004957 -0.002233310 20 1 -0.000232420 0.000000567 -0.000152680 21 1 -0.000538775 -0.000000479 -0.000381805 22 8 -0.006134331 0.000855394 -0.001745184 23 8 -0.006143271 -0.000873635 -0.001756450 ------------------------------------------------------------------- Cartesian Forces: Max 0.024575885 RMS 0.006525025 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 = 0.000006684 at pt 19 Maximum DWI gradient std dev = 0.003136538 at pt 73 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25758 NET REACTION COORDINATE UP TO THIS POINT = 3.60769 # 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 -2.048733 -0.669545 -0.705650 2 6 0 -0.863091 -1.296005 -0.000161 3 6 0 -0.862061 1.296245 0.001582 4 6 0 -2.048130 0.671546 -0.704816 5 1 0 -2.768306 -1.303400 -1.200704 6 1 0 -2.767141 1.306659 -1.199074 7 6 0 0.409574 -0.778790 -0.817123 8 1 0 0.458587 -1.256396 -1.811135 9 1 0 -0.898990 2.401371 -0.004614 10 1 0 -0.900512 -2.401078 -0.008140 11 6 0 -0.724319 0.769475 1.450982 12 1 0 0.230619 1.154540 1.861487 13 1 0 -1.521381 1.166631 2.099403 14 6 0 -0.724858 -0.771483 1.449964 15 1 0 0.229925 -1.157758 1.859720 16 1 0 -1.522019 -1.168974 2.098049 17 6 0 0.410042 0.779854 -0.816032 18 1 0 0.459385 1.258835 -1.809386 19 6 0 2.312462 -0.000721 0.364812 20 1 0 2.189810 -0.001493 1.456994 21 1 0 3.352747 -0.000762 0.008002 22 8 0 1.661265 -1.158849 -0.190259 23 8 0 1.661897 1.158532 -0.188581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515228 0.000000 3 C 2.402644 2.592251 0.000000 4 C 1.341091 2.402523 1.515258 0.000000 5 H 1.079182 2.251933 3.440554 2.159854 0.000000 6 H 2.159851 3.440444 2.251891 1.079182 2.610059 7 C 2.463257 1.598316 2.567704 2.855941 3.243650 8 H 2.802347 2.242326 3.397945 3.350304 3.284459 9 H 3.353190 3.697553 1.105760 2.191598 4.318599 10 H 2.191607 1.105735 3.697536 3.353119 2.473006 11 C 2.911342 2.528099 1.548296 2.531705 3.937782 12 H 3.887534 3.266053 2.161776 3.465817 4.940852 13 H 3.393813 3.302438 2.202807 2.895897 4.306574 14 C 2.531740 1.548256 2.528267 2.911436 3.388902 15 H 3.465798 2.161701 3.266074 3.887510 4.286816 16 H 2.896133 2.202909 3.302729 3.394165 3.528891 17 C 2.856312 2.568210 1.597936 2.463070 3.819661 18 H 3.350752 3.398448 2.242147 2.802252 4.165757 19 C 4.540180 3.448928 3.448428 4.539914 5.473757 20 H 4.805057 3.622053 3.621638 4.804846 5.774186 21 H 5.489313 4.410330 4.409861 5.489042 6.373784 22 O 3.777451 2.535216 3.525828 4.168301 4.545656 23 O 4.168693 3.526445 2.534855 3.777295 5.168384 6 7 8 9 10 6 H 0.000000 7 C 3.819227 0.000000 8 H 4.165236 1.103889 0.000000 9 H 2.472876 3.533544 4.299511 0.000000 10 H 4.318558 2.236649 2.531450 4.802451 0.000000 11 C 3.388877 2.971050 4.018063 2.193708 3.494637 12 H 4.286809 3.308283 4.399174 2.512556 4.173413 13 H 3.528665 4.002422 5.008358 2.517706 4.189960 14 C 3.937892 2.535088 3.502920 3.494728 2.193742 15 H 4.940847 2.709498 3.679292 4.173438 2.512496 16 H 4.306983 3.518739 4.383168 4.190074 2.518012 17 C 3.243260 1.558644 2.266915 2.236354 3.533917 18 H 3.284088 2.266933 2.515232 2.531358 4.299857 19 C 5.473330 2.371359 3.122230 4.027399 4.027904 20 H 5.773848 2.990826 3.905456 4.177408 4.177884 21 H 6.373335 3.154113 3.641708 4.883407 4.883850 22 O 5.167902 1.450563 2.020690 4.389139 2.852893 23 O 4.545263 2.390940 3.148415 2.852479 4.389684 11 12 13 14 15 11 C 0.000000 12 H 1.108465 0.000000 13 H 1.101586 1.768122 0.000000 14 C 1.540958 2.189029 2.193742 0.000000 15 H 2.189035 2.312298 2.920155 1.108476 0.000000 16 H 2.193764 2.920002 2.335605 1.101580 1.768116 17 C 2.535003 2.709555 3.518488 2.971428 3.308539 18 H 3.502946 3.679472 4.382987 4.018456 4.399422 19 C 3.315872 2.812247 4.366906 3.316163 2.812551 20 H 3.014395 2.310510 3.943367 3.014668 2.310906 21 H 4.392940 3.810224 5.430827 4.393190 3.810448 22 O 3.478954 3.407078 4.558470 2.921296 2.500230 23 O 2.921226 2.500270 3.920229 3.479423 3.407532 16 17 18 19 20 16 H 0.000000 17 C 4.002831 0.000000 18 H 5.008819 1.103906 0.000000 19 C 4.367169 2.371264 3.122101 0.000000 20 H 3.943556 2.990773 3.905385 1.099047 0.000000 21 H 5.431054 3.154030 3.641569 1.099775 1.857955 22 O 3.920427 2.390757 3.148219 1.439938 2.081412 23 O 4.558868 1.450598 2.020670 1.439912 2.081409 21 22 23 21 H 0.000000 22 O 2.059511 0.000000 23 O 2.059509 2.317382 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805670 1.1623352 1.0689907 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8289310250 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000580 0.000000 0.000297 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109841571654 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.27D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.59D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.97D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.61D-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. 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 0.003761922 0.000070396 0.001553231 2 6 0.015814943 0.001973917 -0.007753683 3 6 0.015700576 -0.001919087 -0.007696032 4 6 0.003731864 -0.000059010 0.001557599 5 1 -0.000743536 -0.000334485 0.002505436 6 1 -0.000747062 0.000330550 0.002503443 7 6 -0.009024055 -0.000870038 0.009946982 8 1 -0.000279691 0.001218784 0.000104840 9 1 0.001085351 -0.000067924 -0.000512357 10 1 0.001091767 0.000071419 -0.000515505 11 6 -0.000277201 0.000058538 -0.002877066 12 1 -0.000827788 0.000167858 0.001169483 13 1 -0.001202256 0.000042587 -0.001828263 14 6 -0.000262036 -0.000039692 -0.002895057 15 1 -0.000829063 -0.000167131 0.001173276 16 1 -0.001205196 -0.000040782 -0.001836968 17 6 -0.008979492 0.000816589 0.009907167 18 1 -0.000280483 -0.001223470 0.000100491 19 6 -0.005024591 -0.000006636 -0.001750961 20 1 -0.000247426 0.000000469 -0.000126753 21 1 -0.000468144 -0.000000678 -0.000312213 22 8 -0.005390510 0.000339502 -0.001202069 23 8 -0.005397892 -0.000361676 -0.001215021 ------------------------------------------------------------------- Cartesian Forces: Max 0.015814943 RMS 0.004096077 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 = 0.000006125 at pt 28 Maximum DWI gradient std dev = 0.005679367 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25722 NET REACTION COORDINATE UP TO THIS POINT = 3.86491 # 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 -2.043920 -0.669493 -0.702706 2 6 0 -0.847464 -1.295216 -0.007415 3 6 0 -0.846556 1.295514 -0.005612 4 6 0 -2.043360 0.671508 -0.701864 5 1 0 -2.778838 -1.307767 -1.167881 6 1 0 -2.777736 1.310969 -1.166268 7 6 0 0.402206 -0.779049 -0.808545 8 1 0 0.455227 -1.241829 -1.811488 9 1 0 -0.884300 2.401655 -0.011260 10 1 0 -0.885737 -2.401316 -0.014826 11 6 0 -0.725297 0.769626 1.447479 12 1 0 0.218928 1.157396 1.877499 13 1 0 -1.539111 1.166243 2.075782 14 6 0 -0.725816 -0.771608 1.446437 15 1 0 0.218219 -1.160602 1.875785 16 1 0 -1.539794 -1.168563 2.074306 17 6 0 0.402704 0.780061 -0.807489 18 1 0 0.456005 1.244208 -1.809789 19 6 0 2.306593 -0.000731 0.362948 20 1 0 2.185777 -0.001488 1.455327 21 1 0 3.346258 -0.000773 0.003981 22 8 0 1.656577 -1.158858 -0.191094 23 8 0 1.657202 1.158515 -0.189429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518705 0.000000 3 C 2.404345 2.590731 0.000000 4 C 1.341001 2.404252 1.518714 0.000000 5 H 1.078836 2.253229 3.444076 2.162320 0.000000 6 H 2.162315 3.443993 2.253180 1.078837 2.618737 7 C 2.450864 1.571595 2.551062 2.845398 3.244642 8 H 2.793332 2.225878 3.375491 3.336924 3.298144 9 H 3.354812 3.697057 1.106799 2.194029 4.322830 10 H 2.194033 1.106787 3.697050 3.354752 2.471683 11 C 2.903985 2.528876 1.550076 2.523211 3.920804 12 H 3.887861 3.271910 2.168049 3.465133 4.933353 13 H 3.368198 3.298009 2.197394 2.866068 4.263684 14 C 2.523221 1.550048 2.529034 2.904083 3.367050 15 H 3.465123 2.168005 3.271989 3.887884 4.274098 16 H 2.866184 2.197481 3.298229 3.368465 3.473670 17 C 2.845725 2.551433 1.571416 2.450749 3.822449 18 H 3.337290 3.375834 2.225838 2.793262 4.169992 19 C 4.528777 3.429422 3.429057 4.528556 5.469313 20 H 4.795172 3.607478 3.607159 4.794997 5.764979 21 H 5.477281 4.388966 4.388638 5.477058 6.371679 22 O 3.767612 2.514468 3.510558 4.159406 4.544138 23 O 4.159732 3.511022 2.514231 3.767482 5.168981 6 7 8 9 10 6 H 0.000000 7 C 3.822063 0.000000 8 H 4.169549 1.105836 0.000000 9 H 2.471586 3.522448 4.279034 0.000000 10 H 4.322793 2.218229 2.524003 4.802973 0.000000 11 C 3.367081 2.959611 4.007550 2.194703 3.495562 12 H 4.274119 3.316359 4.406897 2.516486 4.179188 13 H 3.473619 3.983994 4.988694 2.512123 4.186289 14 C 3.920935 2.521394 3.497148 3.495653 2.194724 15 H 4.933407 2.717547 3.695775 4.179254 2.516446 16 H 4.264024 3.497701 4.368623 4.186373 2.512358 17 C 3.244346 1.559110 2.258055 2.218091 3.522720 18 H 3.297825 2.258086 2.486038 2.524046 4.279254 19 C 5.468953 2.367459 3.113848 4.011644 4.012043 20 H 5.764700 2.985103 3.899401 4.165495 4.165900 21 H 6.371299 3.151723 3.632383 4.865133 4.865464 22 O 5.168572 1.448774 2.018862 4.377859 2.835160 23 O 4.543801 2.390078 3.136475 2.834850 4.378290 11 12 13 14 15 11 C 0.000000 12 H 1.107629 0.000000 13 H 1.101982 1.769207 0.000000 14 C 1.541234 2.190756 2.193807 0.000000 15 H 2.190765 2.317999 2.922742 1.107637 0.000000 16 H 2.193832 2.922657 2.334807 1.101977 1.769205 17 C 2.521383 2.717593 3.497575 2.959968 3.316650 18 H 3.497213 3.695921 4.368550 4.007895 4.407166 19 C 3.310893 2.827272 4.368646 3.311148 2.827593 20 H 3.011483 2.321581 3.952639 3.011733 2.321986 21 H 4.388024 3.825130 5.433334 4.388240 3.825374 22 O 3.475240 3.422125 4.556011 2.916721 2.518108 23 O 2.916676 2.518099 3.917608 3.475659 3.422585 16 17 18 19 20 16 H 0.000000 17 C 3.984366 0.000000 18 H 4.989075 1.105839 0.000000 19 C 4.368898 2.367351 3.113733 0.000000 20 H 3.952858 2.985046 3.899340 1.099040 0.000000 21 H 5.433552 3.151618 3.632259 1.099892 1.858257 22 O 3.917769 2.389884 3.136283 1.439007 2.080927 23 O 4.556377 1.448789 2.018857 1.438986 2.080918 21 22 23 21 H 0.000000 22 O 2.057726 0.000000 23 O 2.057734 2.317374 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882639 1.1700473 1.0735825 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3885921943 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000778 0.000000 0.000348 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112021275127 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.19D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-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. 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 0.002990054 -0.000136042 0.002440057 2 6 0.007511303 -0.000596625 -0.003147964 3 6 0.007451066 0.000625889 -0.003119802 4 6 0.002959008 0.000143804 0.002447912 5 1 -0.000338320 -0.000035750 0.001712550 6 1 -0.000342825 0.000032489 0.001711959 7 6 -0.002282894 0.000370652 0.003046888 8 1 -0.000130882 0.000651492 -0.000054825 9 1 0.000729283 0.000084774 -0.000312131 10 1 0.000733372 -0.000082829 -0.000313905 11 6 -0.001087646 0.000209162 -0.002088056 12 1 -0.000729844 0.000131336 0.000756567 13 1 -0.000826334 -0.000121178 -0.001220127 14 6 -0.001075174 -0.000191028 -0.002103663 15 1 -0.000731310 -0.000130206 0.000758894 16 1 -0.000827684 0.000122829 -0.001227170 17 6 -0.002284676 -0.000392221 0.003037102 18 1 -0.000132700 -0.000654261 -0.000056485 19 6 -0.003572640 -0.000007170 -0.001013623 20 1 -0.000239701 0.000000171 -0.000079742 21 1 -0.000330159 -0.000000598 -0.000180861 22 8 -0.003716972 -0.000266002 -0.000490016 23 8 -0.003724326 0.000241312 -0.000503558 ------------------------------------------------------------------- Cartesian Forces: Max 0.007511303 RMS 0.001939909 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 = 0.000004005 at pt 33 Maximum DWI gradient std dev = 0.012358004 at pt 37 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25548 NET REACTION COORDINATE UP TO THIS POINT = 4.12040 # 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 -2.037420 -0.669671 -0.694920 2 6 0 -0.834129 -1.298087 -0.012573 3 6 0 -0.833333 1.298438 -0.010717 4 6 0 -2.036937 0.671698 -0.694051 5 1 0 -2.789242 -1.308997 -1.130307 6 1 0 -2.788274 1.312123 -1.128665 7 6 0 0.400729 -0.778314 -0.807051 8 1 0 0.454271 -1.230644 -1.815959 9 1 0 -0.866977 2.405080 -0.018107 10 1 0 -0.868322 -2.404696 -0.021705 11 6 0 -0.729399 0.770153 1.443068 12 1 0 0.201398 1.161110 1.896214 13 1 0 -1.562312 1.162714 2.049953 14 6 0 -0.729891 -0.772084 1.441991 15 1 0 0.200673 -1.164283 1.894552 16 1 0 -1.563037 -1.164992 2.048334 17 6 0 0.401195 0.779297 -0.805994 18 1 0 0.454975 1.232990 -1.814274 19 6 0 2.299340 -0.000749 0.361496 20 1 0 2.178441 -0.001489 1.453833 21 1 0 3.338648 -0.000785 0.001318 22 8 0 1.651350 -1.159850 -0.191408 23 8 0 1.651959 1.159457 -0.189769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519347 0.000000 3 C 2.406535 2.596526 0.000000 4 C 1.341369 2.406494 1.519346 0.000000 5 H 1.078673 2.252092 3.446415 2.163200 0.000000 6 H 2.163197 3.446381 2.252064 1.078675 2.621120 7 C 2.443143 1.557637 2.543610 2.838577 3.249928 8 H 2.789255 2.217369 3.363492 3.329219 3.316117 9 H 3.358885 3.703317 1.107179 2.197800 4.327408 10 H 2.197800 1.107175 3.703316 3.358855 2.473760 11 C 2.890502 2.531299 1.550283 2.507314 3.897188 12 H 3.883046 3.280768 2.173916 3.458199 4.919877 13 H 3.334320 3.292386 2.190021 2.827706 4.210554 14 C 2.507291 1.550258 2.531427 2.890597 3.338550 15 H 3.458189 2.173901 3.280886 3.883116 4.255621 16 H 2.827689 2.190058 3.292513 3.334469 3.409996 17 C 2.838783 2.543829 1.557572 2.443071 3.826884 18 H 3.329430 3.363669 2.217395 2.789189 4.177852 19 C 4.513420 3.411985 3.411754 4.513276 5.461744 20 H 4.778818 3.592645 3.592422 4.778703 5.750238 21 H 5.462076 4.369812 4.369617 5.461931 6.367341 22 O 3.755107 2.495736 3.499925 4.148576 4.541215 23 O 4.148784 3.500223 2.495607 3.755019 5.167412 6 7 8 9 10 6 H 0.000000 7 C 3.826630 0.000000 8 H 4.177575 1.106962 0.000000 9 H 2.473717 3.516178 4.265731 0.000000 10 H 4.327392 2.207346 2.519326 4.809778 0.000000 11 C 3.338639 2.956006 4.003188 2.197032 3.499218 12 H 4.255683 3.332978 4.423196 2.520618 4.187803 13 H 3.410120 3.972857 4.973937 2.510744 4.183277 14 C 3.897323 2.517246 3.496678 3.499293 2.197041 15 H 4.919983 2.736358 3.719760 4.187899 2.520599 16 H 4.210775 3.486992 4.359656 4.183311 2.510887 17 C 3.249728 1.557612 2.250047 2.207305 3.516333 18 H 3.315868 2.250064 2.463634 2.519438 4.265816 19 C 5.461504 2.361108 3.107769 3.994706 3.994983 20 H 5.750055 2.979147 3.895527 4.151235 4.151553 21 H 6.367085 3.144739 3.624180 4.845189 4.845402 22 O 5.167142 1.445213 2.019202 4.368150 2.815527 23 O 4.540980 2.387797 3.129143 2.815330 4.368439 11 12 13 14 15 11 C 0.000000 12 H 1.106604 0.000000 13 H 1.102796 1.770399 0.000000 14 C 1.542237 2.193367 2.192256 0.000000 15 H 2.193379 2.325394 2.923557 1.106608 0.000000 16 H 2.192278 2.923546 2.327706 1.102796 1.770402 17 C 2.517261 2.736353 3.486947 2.956277 3.333266 18 H 3.496746 3.719838 4.359660 4.003435 4.423458 19 C 3.307165 2.847216 4.372287 3.307366 2.847538 20 H 3.008501 2.335816 3.962823 3.008713 2.336213 21 H 4.384290 3.844863 5.437835 4.384456 3.845120 22 O 3.473382 3.442003 4.554737 2.913531 2.540809 23 O 2.913517 2.540759 3.917641 3.473716 3.442440 16 17 18 19 20 16 H 0.000000 17 C 3.973116 0.000000 18 H 4.974176 1.106959 0.000000 19 C 4.372509 2.361029 3.107695 0.000000 20 H 3.963058 2.979102 3.895485 1.099008 0.000000 21 H 5.438030 3.144664 3.624107 1.099950 1.859000 22 O 3.917748 2.387655 3.129008 1.438439 2.080011 23 O 4.555038 1.445222 2.019207 1.438427 2.080002 21 22 23 21 H 0.000000 22 O 2.056100 0.000000 23 O 2.056112 2.319307 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929174 1.1775694 1.0774748 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8287688535 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000967 0.000000 0.000390 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113073279256 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-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. 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 0.001359952 -0.000173394 0.002459667 2 6 0.002636500 -0.001041270 -0.000911052 3 6 0.002614570 0.001051293 -0.000901225 4 6 0.001338894 0.000175518 0.002470033 5 1 -0.000021447 0.000147605 0.000818605 6 1 -0.000024575 -0.000149779 0.000820185 7 6 0.000423197 0.000178919 -0.000913567 8 1 0.000032963 0.000139285 -0.000114813 9 1 0.000338977 0.000082490 -0.000119907 10 1 0.000340631 -0.000081813 -0.000120219 11 6 -0.001483068 0.000228777 -0.000920925 12 1 -0.000518056 0.000021758 0.000305928 13 1 -0.000350058 -0.000133375 -0.000569792 14 6 -0.001476456 -0.000214579 -0.000928857 15 1 -0.000519149 -0.000020317 0.000306328 16 1 -0.000349446 0.000134996 -0.000573045 17 6 0.000407510 -0.000181075 -0.000907329 18 1 0.000030826 -0.000139297 -0.000114407 19 6 -0.001690090 -0.000005210 -0.000130738 20 1 -0.000183852 -0.000000109 -0.000014956 21 1 -0.000138430 -0.000000211 0.000000740 22 8 -0.001381417 -0.000469687 0.000034887 23 8 -0.001387975 0.000449474 0.000024459 ------------------------------------------------------------------- Cartesian Forces: Max 0.002636500 RMS 0.000870646 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 = 0.000000693 at pt 31 Maximum DWI gradient std dev = 0.025717906 at pt 37 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25139 NET REACTION COORDINATE UP TO THIS POINT = 4.37178 # 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 -2.033198 -0.669910 -0.682374 2 6 0 -0.823743 -1.301590 -0.016728 3 6 0 -0.823034 1.301980 -0.014827 4 6 0 -2.032804 0.671932 -0.681439 5 1 0 -2.798127 -1.307306 -1.096748 6 1 0 -2.797341 1.310356 -1.094962 7 6 0 0.403800 -0.778100 -0.813592 8 1 0 0.458331 -1.228262 -1.823474 9 1 0 -0.851234 2.408732 -0.024007 10 1 0 -0.852505 -2.408311 -0.027606 11 6 0 -0.736992 0.770788 1.439146 12 1 0 0.182126 1.163099 1.912175 13 1 0 -1.584823 1.159556 2.028596 14 6 0 -0.737454 -0.772644 1.438033 15 1 0 0.181412 -1.166195 1.910523 16 1 0 -1.585542 -1.161767 2.026879 17 6 0 0.404204 0.779079 -0.812503 18 1 0 0.458923 1.230634 -1.821751 19 6 0 2.292861 -0.000774 0.362999 20 1 0 2.166437 -0.001498 1.454740 21 1 0 3.333648 -0.000797 0.007099 22 8 0 1.648788 -1.161080 -0.191584 23 8 0 1.649378 1.160620 -0.189979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518184 0.000000 3 C 2.408000 2.603570 0.000000 4 C 1.341842 2.407999 1.518182 0.000000 5 H 1.078470 2.250482 3.446725 2.162309 0.000000 6 H 2.162313 3.446729 2.250477 1.078472 2.617662 7 C 2.442924 1.554315 2.543596 2.838502 3.257694 8 H 2.796708 2.216624 3.363810 3.334776 3.337498 9 H 3.362814 3.710431 1.107149 2.201090 4.330139 10 H 2.201089 1.107148 3.710430 3.362811 2.478048 11 C 2.873431 2.534136 1.550356 2.487123 3.872662 12 H 3.872888 3.287420 2.177836 3.445866 4.902900 13 H 3.301112 3.289351 2.185447 2.789759 4.162366 14 C 2.487093 1.550342 2.534204 2.873481 3.310189 15 H 3.445854 2.177835 3.287518 3.872949 4.235711 16 H 2.789690 2.185456 3.289381 3.301134 3.353891 17 C 2.838561 2.543677 1.554293 2.442881 3.832586 18 H 3.334803 3.363852 2.216637 2.796634 4.192272 19 C 4.500592 3.398461 3.398341 4.500529 5.454910 20 H 4.759302 3.577238 3.577096 4.759243 5.732549 21 H 5.452166 4.356206 4.356112 5.452106 6.365855 22 O 3.746884 2.482686 3.493968 4.141740 4.540458 23 O 4.141818 3.494113 2.482636 3.746841 5.166545 6 7 8 9 10 6 H 0.000000 7 C 3.832508 0.000000 8 H 4.192219 1.107014 0.000000 9 H 2.478045 3.514890 4.263890 0.000000 10 H 4.330141 2.203103 2.517131 4.817044 0.000000 11 C 3.310268 2.962311 4.008701 2.199256 3.503053 12 H 4.235774 3.353684 4.444093 2.523536 4.193826 13 H 3.354036 3.973306 4.971377 2.512324 4.182575 14 C 3.872736 2.524342 3.503557 3.503092 2.199260 15 H 4.902980 2.760593 3.744766 4.193909 2.523525 16 H 4.162420 3.488976 4.359708 4.182560 2.512394 17 C 3.257595 1.557180 2.248201 2.203093 3.514944 18 H 3.337339 2.248207 2.458896 2.517203 4.263885 19 C 5.454802 2.357362 3.106910 3.980053 3.980218 20 H 5.732454 2.975790 3.894773 4.135485 4.135711 21 H 6.365743 3.140341 3.622860 4.829082 4.829203 22 O 5.166445 1.443456 2.021081 4.361393 2.799811 23 O 4.540344 2.387257 3.129481 2.799712 4.361542 11 12 13 14 15 11 C 0.000000 12 H 1.105641 0.000000 13 H 1.103362 1.770784 0.000000 14 C 1.543433 2.194889 2.190935 0.000000 15 H 2.194896 2.329295 2.922781 1.105642 0.000000 16 H 2.190945 2.922809 2.321324 1.103363 1.770787 17 C 2.524346 2.760554 3.488959 2.962455 3.353893 18 H 3.503587 3.744781 4.359716 4.008819 4.444286 19 C 3.306570 2.865265 4.376872 3.306704 2.865529 20 H 3.004425 2.345852 3.968539 3.004584 2.346185 21 H 4.383630 3.862131 5.442814 4.383742 3.862353 22 O 3.476111 3.461027 4.557498 2.915594 2.563606 23 O 2.915610 2.563569 3.922006 3.476334 3.461373 16 17 18 19 20 16 H 0.000000 17 C 3.973420 0.000000 18 H 4.971456 1.107013 0.000000 19 C 4.377032 2.357329 3.106899 0.000000 20 H 3.968742 2.975761 3.894758 1.099036 0.000000 21 H 5.442958 3.140318 3.622866 1.099956 1.859582 22 O 3.922049 2.387205 3.129460 1.438299 2.079176 23 O 4.557702 1.443457 2.021080 1.438294 2.079175 21 22 23 21 H 0.000000 22 O 2.055355 0.000000 23 O 2.055358 2.321701 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944422 1.1819461 1.0791258 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0032729998 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000896 0.000001 0.000422 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113524928726 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-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. 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 0.000070631 -0.000079540 0.001130927 2 6 0.000748197 -0.000185407 -0.000374472 3 6 0.000741711 0.000188686 -0.000371274 4 6 0.000062736 0.000078928 0.001138186 5 1 0.000024720 0.000079107 0.000304349 6 1 0.000024263 -0.000080766 0.000306295 7 6 0.000358269 0.000022335 -0.000711225 8 1 0.000043762 -0.000001689 -0.000052068 9 1 0.000099582 0.000001191 -0.000040304 10 1 0.000100108 -0.000001028 -0.000040126 11 6 -0.000686004 0.000099967 -0.000243582 12 1 -0.000236172 -0.000020804 0.000056422 13 1 -0.000056916 -0.000043967 -0.000200596 14 6 -0.000682758 -0.000092688 -0.000246665 15 1 -0.000236311 0.000021739 0.000056118 16 1 -0.000056164 0.000044669 -0.000201421 17 6 0.000352964 -0.000022260 -0.000707975 18 1 0.000042957 0.000001953 -0.000051810 19 6 -0.000542168 -0.000002463 0.000397268 20 1 -0.000125287 -0.000000082 0.000017252 21 1 -0.000026509 -0.000000145 0.000106235 22 8 -0.000010006 -0.000061728 -0.000133967 23 8 -0.000011603 0.000053990 -0.000137567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138186 RMS 0.000326528 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 = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038472300 at pt 37 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25377 NET REACTION COORDINATE UP TO THIS POINT = 4.62555 # 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 -2.034435 -0.670012 -0.671397 2 6 0 -0.817797 -1.302219 -0.020390 3 6 0 -0.817139 1.302635 -0.018465 4 6 0 -2.034101 0.672010 -0.670399 5 1 0 -2.807881 -1.306836 -1.070155 6 1 0 -2.807228 1.309814 -1.068210 7 6 0 0.407092 -0.777981 -0.819781 8 1 0 0.461999 -1.228987 -1.829153 9 1 0 -0.842256 2.409432 -0.029145 10 1 0 -0.843475 -2.408986 -0.032715 11 6 0 -0.741098 0.771133 1.436255 12 1 0 0.171336 1.164351 1.919754 13 1 0 -1.596318 1.158530 2.016230 14 6 0 -0.741513 -0.772913 1.435116 15 1 0 0.170697 -1.167334 1.918057 16 1 0 -1.596957 -1.160706 2.014495 17 6 0 0.407465 0.778965 -0.818664 18 1 0 0.462540 1.231394 -1.827391 19 6 0 2.282836 -0.000804 0.375174 20 1 0 2.129606 -0.001518 1.463804 21 1 0 3.331999 -0.000839 0.044337 22 8 0 1.652097 -1.160168 -0.197013 23 8 0 1.652683 1.159664 -0.195415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517796 0.000000 3 C 2.408209 2.604855 0.000000 4 C 1.342022 2.408212 1.517795 0.000000 5 H 1.078319 2.249992 3.446512 2.162029 0.000000 6 H 2.162032 3.446517 2.249994 1.078320 2.616651 7 C 2.448414 1.553771 2.543583 2.843275 3.267787 8 H 2.808031 2.216950 3.365100 3.344699 3.357716 9 H 3.364039 3.711742 1.107134 2.202348 4.331055 10 H 2.202347 1.107133 3.711742 3.364040 2.479901 11 C 2.862135 2.535051 1.550641 2.473797 3.856376 12 H 3.865796 3.290366 2.180114 3.437330 4.891018 13 H 3.280069 3.287735 2.183546 2.765200 4.131790 14 C 2.473789 1.550640 2.535057 2.862128 3.291099 15 H 3.437326 2.180113 3.290392 3.865801 4.221469 16 H 2.765173 2.183546 3.287718 3.280029 3.317040 17 C 2.843256 2.543587 1.553771 2.448401 3.840868 18 H 3.344631 3.365072 2.216949 2.807980 4.208524 19 C 4.492436 3.385864 3.385816 4.492421 5.450697 20 H 4.727072 3.547089 3.547005 4.727041 5.701192 21 H 5.455153 4.349550 4.349521 5.455144 6.375410 22 O 3.749109 2.480273 3.492049 4.143552 4.547010 23 O 4.143563 3.492101 2.480276 3.749105 5.171598 6 7 8 9 10 6 H 0.000000 7 C 3.840893 0.000000 8 H 4.208609 1.106912 0.000000 9 H 2.479906 3.513628 4.263708 0.000000 10 H 4.331056 2.200810 2.514727 4.818419 0.000000 11 C 3.291111 2.967793 4.013828 2.200376 3.504498 12 H 4.221484 3.366494 4.457225 2.525035 4.196511 13 H 3.317072 3.975763 4.972312 2.513350 4.182358 14 C 3.856368 2.530589 3.508832 3.504501 2.200377 15 H 4.891021 2.775470 3.759022 4.196537 2.525026 16 H 4.131742 3.492250 4.360917 4.182335 2.513365 17 C 3.267771 1.556947 2.248540 2.200810 3.513630 18 H 3.357661 2.248542 2.460382 2.514747 4.263672 19 C 5.450673 2.355915 3.111742 3.967230 3.967308 20 H 5.701142 2.963901 3.889879 4.107742 4.107880 21 H 6.375397 3.147337 3.640771 4.820707 4.820756 22 O 5.171594 1.443588 2.021127 4.357984 2.795428 23 O 4.546991 2.386587 3.129294 2.795405 4.358042 11 12 13 14 15 11 C 0.000000 12 H 1.104956 0.000000 13 H 1.103562 1.770294 0.000000 14 C 1.544046 2.195713 2.190629 0.000000 15 H 2.195713 2.331685 2.922605 1.104956 0.000000 16 H 2.190630 2.922624 2.319237 1.103562 1.770296 17 C 2.530597 2.775466 3.492255 2.967828 3.366568 18 H 3.508841 3.759040 4.360920 4.013844 4.457291 19 C 3.296355 2.863869 4.368634 3.296410 2.863985 20 H 2.972994 2.324213 3.941244 2.973079 2.324392 21 H 4.373042 3.855470 5.433306 4.373084 3.855563 22 O 3.482078 3.475161 4.563661 2.922872 2.582270 23 O 2.922925 2.582315 3.930316 3.482192 3.475336 16 17 18 19 20 16 H 0.000000 17 C 3.975780 0.000000 18 H 4.972299 1.106912 0.000000 19 C 4.368701 2.355909 3.111765 0.000000 20 H 3.941352 2.963880 3.889877 1.099361 0.000000 21 H 5.433362 3.147343 3.640819 1.100089 1.860278 22 O 3.930283 2.386587 3.129337 1.438524 2.080575 23 O 4.563768 1.443585 2.021121 1.438523 2.080578 21 22 23 21 H 0.000000 22 O 2.055326 0.000000 23 O 2.055322 2.319832 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962077 1.1829018 1.0794558 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0509377050 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000869 0.000001 0.000797 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113645360302 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.35D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-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. 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 -0.000037125 -0.000035382 0.000074710 2 6 0.000009019 0.000009932 -0.000025198 3 6 0.000008610 -0.000009552 -0.000025450 4 6 -0.000037547 0.000035664 0.000074621 5 1 0.000053099 0.000035038 0.000050850 6 1 0.000053775 -0.000035817 0.000051225 7 6 0.000020113 -0.000000839 -0.000068762 8 1 -0.000001865 0.000000067 -0.000005462 9 1 0.000000198 -0.000007627 -0.000000952 10 1 0.000000271 0.000007584 -0.000000883 11 6 0.000040893 0.000018595 0.000010887 12 1 -0.000028676 -0.000006631 -0.000010602 13 1 0.000028424 -0.000008580 -0.000017641 14 6 0.000041647 -0.000017906 0.000010784 15 1 -0.000028372 0.000006702 -0.000010559 16 1 0.000028426 0.000008522 -0.000017507 17 6 0.000020050 0.000001114 -0.000068445 18 1 -0.000001831 -0.000000033 -0.000005421 19 6 -0.000286836 -0.000000419 0.000319196 20 1 -0.000069690 0.000000066 -0.000162563 21 1 -0.000182079 -0.000000061 0.000129628 22 8 0.000184828 0.000140416 -0.000151551 23 8 0.000184667 -0.000140852 -0.000150905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319196 RMS 0.000082490 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 = 0.000000232 at pt 16 Maximum DWI gradient std dev = 0.136673660 at pt 54 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22596 NET REACTION COORDINATE UP TO THIS POINT = 4.85151 # 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 -2.034415 -0.670032 -0.667982 2 6 0 -0.815912 -1.302159 -0.020474 3 6 0 -0.815268 1.302583 -0.018566 4 6 0 -2.034085 0.672008 -0.666998 5 1 0 -2.809011 -1.306864 -1.064100 6 1 0 -2.808367 1.309802 -1.062180 7 6 0 0.407046 -0.778234 -0.823009 8 1 0 0.459946 -1.229735 -1.832170 9 1 0 -0.840362 2.409384 -0.029216 10 1 0 -0.841554 -2.408930 -0.032746 11 6 0 -0.737764 0.771198 1.436177 12 1 0 0.173873 1.165360 1.920005 13 1 0 -1.593128 1.158162 2.016307 14 6 0 -0.738150 -0.772945 1.435047 15 1 0 0.173289 -1.168270 1.918300 16 1 0 -1.593710 -1.160331 2.014606 17 6 0 0.407425 0.779230 -0.821879 18 1 0 0.460528 1.232170 -1.830385 19 6 0 2.267125 -0.000831 0.392036 20 1 0 2.076048 -0.001559 1.475037 21 1 0 3.327034 -0.000881 0.097401 22 8 0 1.655654 -1.158150 -0.205619 23 8 0 1.656227 1.157642 -0.203961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517762 0.000000 3 C 2.408167 2.604743 0.000000 4 C 1.342041 2.408168 1.517762 0.000000 5 H 1.078176 2.249805 3.446355 2.161975 0.000000 6 H 2.161975 3.446356 2.249805 1.078176 2.616666 7 C 2.448770 1.553765 2.543812 2.843706 3.268119 8 H 2.808993 2.217048 3.365704 3.345810 3.358863 9 H 3.364013 3.711633 1.107136 2.202320 4.330942 10 H 2.202319 1.107136 3.711633 3.364014 2.479744 11 C 2.861107 2.535103 1.550695 2.472575 3.854840 12 H 3.865602 3.291471 2.180663 3.436722 4.890232 13 H 3.277566 3.287205 2.183262 2.762411 4.128393 14 C 2.472575 1.550695 2.535105 2.861106 3.289266 15 H 3.436721 2.180662 3.291475 3.865603 4.219956 16 H 2.762408 2.183263 3.287203 3.277559 3.313135 17 C 2.843699 2.543813 1.553765 2.448766 3.841343 18 H 3.345788 3.365695 2.217048 2.808976 4.209961 19 C 4.480482 3.371756 3.371740 4.480477 5.439964 20 H 4.683513 3.505929 3.505901 4.683502 5.658165 21 H 5.456987 4.344101 4.344092 5.456984 6.380104 22 O 3.750820 2.482671 3.492227 4.144457 4.548884 23 O 4.144460 3.492243 2.482674 3.750819 5.172232 6 7 8 9 10 6 H 0.000000 7 C 3.841351 0.000000 8 H 4.209989 1.106824 0.000000 9 H 2.479746 3.513836 4.264345 0.000000 10 H 4.330942 2.200611 2.514424 4.818315 0.000000 11 C 3.289267 2.969049 4.015014 2.200353 3.504529 12 H 4.219958 3.369874 4.460620 2.525021 4.197603 13 H 3.313138 3.976436 4.972720 2.513240 4.181821 14 C 3.854838 2.531860 3.509815 3.504530 2.200353 15 H 4.890232 2.778766 3.761911 4.197608 2.525019 16 H 4.128385 3.493004 4.361193 4.181818 2.513243 17 C 3.268113 1.557465 2.249309 2.200610 3.513836 18 H 3.358845 2.249309 2.461906 2.514430 4.264333 19 C 5.439956 2.353844 3.118204 3.955131 3.955157 20 H 5.658148 2.944453 3.880441 4.071961 4.072007 21 H 6.380099 3.158759 3.667904 4.815869 4.815886 22 O 5.172231 1.443790 2.020028 4.357581 2.798283 23 O 4.548878 2.385643 3.127575 2.798276 4.357598 11 12 13 14 15 11 C 0.000000 12 H 1.104779 0.000000 13 H 1.103603 1.769638 0.000000 14 C 1.544144 2.196360 2.190439 0.000000 15 H 2.196360 2.333630 2.922690 1.104779 0.000000 16 H 2.190440 2.922693 2.318493 1.103603 1.769639 17 C 2.531864 2.778771 3.493007 2.969058 3.369889 18 H 3.509818 3.761922 4.361195 4.015017 4.460634 19 C 3.273472 2.841899 4.345466 3.273486 2.841926 20 H 2.918253 2.275514 3.885972 2.918278 2.275563 21 H 4.348679 3.824189 5.406808 4.348690 3.824209 22 O 3.485158 3.480323 4.566929 2.927536 2.590085 23 O 2.927557 2.590109 3.935467 3.485191 3.480369 16 17 18 19 20 16 H 0.000000 17 C 3.976441 0.000000 18 H 4.972717 1.106824 0.000000 19 C 4.345483 2.353842 3.118211 0.000000 20 H 3.886001 2.944445 3.880439 1.099728 0.000000 21 H 5.406821 3.158760 3.667919 1.100098 1.860873 22 O 3.935451 2.385644 3.127590 1.438914 2.083035 23 O 4.566961 1.443789 2.020026 1.438912 2.083034 21 22 23 21 H 0.000000 22 O 2.055383 0.000000 23 O 2.055381 2.315793 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947681 1.1846663 1.0819740 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1601724435 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_molecule\exo_full_molecule_IRC_attempt1.chk" B after Tr= -0.000548 0.000000 0.000829 Rot= 1.000000 0.000000 0.000216 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113670897757 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-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. 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 0.000001122 -0.000001283 0.000009260 2 6 0.000006811 0.000000105 -0.000001979 3 6 0.000006713 -0.000000069 -0.000002049 4 6 0.000001096 0.000001190 0.000009199 5 1 0.000002111 0.000001214 0.000002389 6 1 0.000002099 -0.000001223 0.000002374 7 6 0.000029248 -0.000007899 -0.000013211 8 1 -0.000003541 0.000003719 0.000000030 9 1 -0.000000009 -0.000000546 -0.000000006 10 1 0.000000008 0.000000551 0.000000004 11 6 -0.000005266 0.000003655 0.000000280 12 1 0.000005783 0.000000149 0.000001645 13 1 0.000000719 -0.000000225 0.000000011 14 6 -0.000005252 -0.000003497 0.000000296 15 1 0.000005838 -0.000000136 0.000001674 16 1 0.000000725 0.000000230 0.000000020 17 6 0.000029158 0.000007813 -0.000013131 18 1 -0.000003511 -0.000003687 0.000000003 19 6 -0.000005474 -0.000000478 -0.000019174 20 1 0.000034407 0.000000150 -0.000361864 21 1 -0.000366446 -0.000000057 0.000086407 22 8 0.000132013 0.000210593 0.000149028 23 8 0.000131650 -0.000210267 0.000148795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366446 RMS 0.000080274 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 = 0.000000656 at pt 39 Maximum DWI gradient std dev = 0.550798384 at pt 271 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25292 NET REACTION COORDINATE UP TO THIS POINT = 5.10443 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000244 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10824 -5.10443 2 -0.10821 -4.85151 3 -0.10809 -4.62555 4 -0.10763 -4.37178 5 -0.10658 -4.12040 6 -0.10441 -3.86491 7 -0.10076 -3.60769 8 -0.09567 -3.35011 9 -0.08933 -3.09244 10 -0.08196 -2.83474 11 -0.07377 -2.57703 12 -0.06498 -2.31932 13 -0.05580 -2.06161 14 -0.04640 -1.80390 15 -0.03699 -1.54620 16 -0.02781 -1.28851 17 -0.01914 -1.03082 18 -0.01141 -0.77313 19 -0.00520 -0.51544 20 -0.00127 -0.25775 21 0.00000 0.00000 22 -0.00101 0.25765 23 -0.00345 0.51526 24 -0.00663 0.77289 25 -0.01011 1.03054 26 -0.01364 1.28819 27 -0.01710 1.54587 28 -0.02040 1.80355 29 -0.02350 2.06125 30 -0.02639 2.31895 31 -0.02907 2.57667 32 -0.03152 2.83438 33 -0.03377 3.09210 34 -0.03581 3.34983 35 -0.03766 3.60755 36 -0.03934 3.86527 37 -0.04084 4.12298 38 -0.04220 4.38069 39 -0.04341 4.63840 40 -0.04450 4.89611 41 -0.04547 5.15381 42 -0.04633 5.41150 43 -0.04710 5.66919 44 -0.04778 5.92688 45 -0.04839 6.18457 46 -0.04893 6.44226 47 -0.04941 6.69994 48 -0.04983 6.95763 49 -0.05020 7.21533 50 -0.05053 7.47302 51 -0.05083 7.73071 52 -0.05109 7.98839 53 -0.05132 8.24607 54 -0.05152 8.50374 55 -0.05171 8.76140 56 -0.05187 9.01906 57 -0.05202 9.27671 58 -0.05215 9.53436 59 -0.05227 9.79202 60 -0.05238 10.04969 61 -0.05248 10.30737 62 -0.05257 10.56507 63 -0.05266 10.82278 64 -0.05273 11.08050 65 -0.05281 11.33824 66 -0.05287 11.59598 67 -0.05293 11.85373 68 -0.05299 12.11148 69 -0.05304 12.36922 70 -0.05308 12.62695 71 -0.05312 12.88468 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 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 -2.034415 -0.670032 -0.667982 2 6 0 -0.815912 -1.302159 -0.020474 3 6 0 -0.815268 1.302583 -0.018566 4 6 0 -2.034085 0.672008 -0.666998 5 1 0 -2.809011 -1.306864 -1.064100 6 1 0 -2.808367 1.309802 -1.062180 7 6 0 0.407046 -0.778234 -0.823009 8 1 0 0.459946 -1.229735 -1.832170 9 1 0 -0.840362 2.409384 -0.029216 10 1 0 -0.841554 -2.408930 -0.032746 11 6 0 -0.737764 0.771198 1.436177 12 1 0 0.173873 1.165360 1.920005 13 1 0 -1.593128 1.158162 2.016307 14 6 0 -0.738150 -0.772945 1.435047 15 1 0 0.173289 -1.168270 1.918300 16 1 0 -1.593710 -1.160331 2.014606 17 6 0 0.407425 0.779230 -0.821879 18 1 0 0.460528 1.232170 -1.830385 19 6 0 2.267125 -0.000831 0.392036 20 1 0 2.076048 -0.001559 1.475037 21 1 0 3.327034 -0.000881 0.097401 22 8 0 1.655654 -1.158150 -0.205619 23 8 0 1.656227 1.157642 -0.203961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517762 0.000000 3 C 2.408167 2.604743 0.000000 4 C 1.342041 2.408168 1.517762 0.000000 5 H 1.078176 2.249805 3.446355 2.161975 0.000000 6 H 2.161975 3.446356 2.249805 1.078176 2.616666 7 C 2.448770 1.553765 2.543812 2.843706 3.268119 8 H 2.808993 2.217048 3.365704 3.345810 3.358863 9 H 3.364013 3.711633 1.107136 2.202320 4.330942 10 H 2.202319 1.107136 3.711633 3.364014 2.479744 11 C 2.861107 2.535103 1.550695 2.472575 3.854840 12 H 3.865602 3.291471 2.180663 3.436722 4.890232 13 H 3.277566 3.287205 2.183262 2.762411 4.128393 14 C 2.472575 1.550695 2.535105 2.861106 3.289266 15 H 3.436721 2.180662 3.291475 3.865603 4.219956 16 H 2.762408 2.183263 3.287203 3.277559 3.313135 17 C 2.843699 2.543813 1.553765 2.448766 3.841343 18 H 3.345788 3.365695 2.217048 2.808976 4.209961 19 C 4.480482 3.371756 3.371740 4.480477 5.439964 20 H 4.683513 3.505929 3.505901 4.683502 5.658165 21 H 5.456987 4.344101 4.344092 5.456984 6.380104 22 O 3.750820 2.482671 3.492227 4.144457 4.548884 23 O 4.144460 3.492243 2.482674 3.750819 5.172232 6 7 8 9 10 6 H 0.000000 7 C 3.841351 0.000000 8 H 4.209989 1.106824 0.000000 9 H 2.479746 3.513836 4.264345 0.000000 10 H 4.330942 2.200611 2.514424 4.818315 0.000000 11 C 3.289267 2.969049 4.015014 2.200353 3.504529 12 H 4.219958 3.369874 4.460620 2.525021 4.197603 13 H 3.313138 3.976436 4.972720 2.513240 4.181821 14 C 3.854838 2.531860 3.509815 3.504530 2.200353 15 H 4.890232 2.778766 3.761911 4.197608 2.525019 16 H 4.128385 3.493004 4.361193 4.181818 2.513243 17 C 3.268113 1.557465 2.249309 2.200610 3.513836 18 H 3.358845 2.249309 2.461906 2.514430 4.264333 19 C 5.439956 2.353844 3.118204 3.955131 3.955157 20 H 5.658148 2.944453 3.880441 4.071961 4.072007 21 H 6.380099 3.158759 3.667904 4.815869 4.815886 22 O 5.172231 1.443790 2.020028 4.357581 2.798283 23 O 4.548878 2.385643 3.127575 2.798276 4.357598 11 12 13 14 15 11 C 0.000000 12 H 1.104779 0.000000 13 H 1.103603 1.769638 0.000000 14 C 1.544144 2.196360 2.190439 0.000000 15 H 2.196360 2.333630 2.922690 1.104779 0.000000 16 H 2.190440 2.922693 2.318493 1.103603 1.769639 17 C 2.531864 2.778771 3.493007 2.969058 3.369889 18 H 3.509818 3.761922 4.361195 4.015017 4.460634 19 C 3.273472 2.841899 4.345466 3.273486 2.841926 20 H 2.918253 2.275514 3.885972 2.918278 2.275563 21 H 4.348679 3.824189 5.406808 4.348690 3.824209 22 O 3.485158 3.480323 4.566929 2.927536 2.590085 23 O 2.927557 2.590109 3.935467 3.485191 3.480369 16 17 18 19 20 16 H 0.000000 17 C 3.976441 0.000000 18 H 4.972717 1.106824 0.000000 19 C 4.345483 2.353842 3.118211 0.000000 20 H 3.886001 2.944445 3.880439 1.099728 0.000000 21 H 5.406821 3.158760 3.667919 1.100098 1.860873 22 O 3.935451 2.385644 3.127590 1.438914 2.083035 23 O 4.566961 1.443789 2.020026 1.438912 2.083034 21 22 23 21 H 0.000000 22 O 2.055383 0.000000 23 O 2.055381 2.315793 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947681 1.1846663 1.0819740 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16213 -1.10525 -1.04679 -0.97055 -0.95939 Alpha occ. eigenvalues -- -0.94981 -0.85898 -0.80706 -0.77376 -0.76132 Alpha occ. eigenvalues -- -0.66497 -0.64959 -0.63607 -0.61515 -0.56582 Alpha occ. eigenvalues -- -0.56238 -0.55610 -0.51821 -0.51799 -0.50278 Alpha occ. eigenvalues -- -0.49213 -0.48780 -0.47040 -0.46946 -0.43644 Alpha occ. eigenvalues -- -0.41416 -0.41378 -0.38131 -0.38057 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05995 0.08032 0.11104 0.12197 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13940 0.14477 0.14675 Alpha virt. eigenvalues -- 0.15437 0.16559 0.17455 0.18598 0.19246 Alpha virt. eigenvalues -- 0.19595 0.20203 0.20289 0.20508 0.20909 Alpha virt. eigenvalues -- 0.22151 0.22225 0.22339 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23428 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16213 -1.10525 -1.04679 -0.97055 -0.95939 1 1 C 1S 0.15872 -0.30148 0.02470 -0.05302 0.18336 2 1PX 0.06539 -0.07809 0.01571 -0.02004 0.07424 3 1PY 0.03794 -0.07243 -0.01997 -0.01591 -0.13856 4 1PZ 0.02971 -0.04438 0.00596 0.04613 0.03812 5 2 C 1S 0.22618 -0.27804 0.10809 0.00089 0.43371 6 1PX 0.03600 0.04887 0.04228 -0.05566 -0.00442 7 1PY 0.07653 -0.08331 -0.00675 0.00015 -0.02853 8 1PZ -0.00609 0.00159 -0.00752 0.16215 -0.00341 9 3 C 1S 0.22618 -0.27804 -0.10809 0.00089 -0.43371 10 1PX 0.03596 0.04891 -0.04228 -0.05566 0.00441 11 1PY -0.07654 0.08328 -0.00674 -0.00036 -0.02853 12 1PZ -0.00620 0.00171 0.00751 0.16215 0.00337 13 4 C 1S 0.15872 -0.30148 -0.02470 -0.05302 -0.18337 14 1PX 0.06537 -0.07805 -0.01572 -0.02003 -0.07431 15 1PY -0.03801 0.07253 -0.01995 0.01585 -0.13846 16 1PZ 0.02966 -0.04428 -0.00599 0.04615 -0.03832 17 5 H 1S 0.04029 -0.08884 0.01122 -0.02121 0.09241 18 6 H 1S 0.04029 -0.08884 -0.01122 -0.02121 -0.09242 19 7 C 1S 0.33314 -0.04953 0.18546 -0.33073 0.17850 20 1PX 0.05247 0.18255 0.11048 -0.01036 -0.11473 21 1PY 0.06834 -0.00086 -0.10321 -0.04511 -0.10159 22 1PZ 0.08375 0.00941 0.07040 0.06379 0.02521 23 8 H 1S 0.10452 -0.02304 0.07340 -0.16558 0.08715 24 9 H 1S 0.06974 -0.08768 -0.05275 0.00072 -0.20925 25 10 H 1S 0.06974 -0.08768 0.05275 0.00072 0.20925 26 11 C 1S 0.17757 -0.22203 -0.04503 0.36671 -0.20642 27 1PX 0.01246 0.02469 -0.00857 -0.00693 0.00651 28 1PY -0.03037 0.03659 -0.02682 -0.07179 -0.12074 29 1PZ -0.06256 0.06985 0.02117 0.04206 0.07923 30 12 H 1S 0.07575 -0.06720 -0.02817 0.16543 -0.09406 31 13 H 1S 0.05881 -0.08883 -0.01681 0.16872 -0.09726 32 14 C 1S 0.17757 -0.22203 0.04503 0.36671 0.20643 33 1PX 0.01247 0.02467 0.00856 -0.00690 -0.00657 34 1PY 0.03046 -0.03671 -0.02679 0.07173 -0.12061 35 1PZ -0.06251 0.06979 -0.02121 0.04216 -0.07941 36 15 H 1S 0.07575 -0.06720 0.02817 0.16543 0.09407 37 16 H 1S 0.05881 -0.08883 0.01681 0.16872 0.09727 38 17 C 1S 0.33314 -0.04953 -0.18546 -0.33073 -0.17850 39 1PX 0.05244 0.18255 -0.11053 -0.01033 0.11468 40 1PY -0.06849 0.00076 -0.10305 0.04502 -0.10161 41 1PZ 0.08365 0.00942 -0.07055 0.06385 -0.02535 42 18 H 1S 0.10452 -0.02304 -0.07340 -0.16558 -0.08715 43 19 C 1S 0.26311 0.27564 0.00000 0.31768 0.00000 44 1PX -0.12969 -0.07868 -0.00006 0.02898 0.00003 45 1PY 0.00010 0.00009 -0.25335 -0.00003 0.12554 46 1PZ -0.08868 -0.08940 -0.00018 0.03558 0.00009 47 20 H 1S 0.09576 0.08291 0.00000 0.16471 0.00000 48 21 H 1S 0.07361 0.09702 0.00000 0.14699 0.00000 49 22 O 1S 0.36497 0.34138 0.60491 0.01338 -0.18657 50 1PX -0.08414 0.02029 -0.07586 0.16348 -0.08790 51 1PY 0.16358 0.13488 0.08047 0.05580 -0.04188 52 1PZ -0.00448 0.01673 -0.00713 0.13556 -0.03700 53 23 O 1S 0.36497 0.34139 -0.60490 0.01338 0.18657 54 1PX -0.08422 0.02022 0.07590 0.16345 0.08788 55 1PY -0.16353 -0.13492 0.08042 -0.05608 -0.04198 56 1PZ -0.00472 0.01654 0.00724 0.13548 0.03694 6 7 8 9 10 O O O O O Eigenvalues -- -0.94981 -0.85898 -0.80706 -0.77376 -0.76132 1 1 C 1S 0.43780 -0.16341 0.06948 -0.11524 -0.31714 2 1PX -0.04502 0.09075 -0.00668 0.15114 0.00210 3 1PY 0.14781 -0.06985 -0.05099 -0.16644 0.22807 4 1PZ -0.03096 0.00335 0.03033 0.08379 0.01690 5 2 C 1S -0.02403 0.07921 0.05791 0.34801 -0.07223 6 1PX -0.14584 0.08117 -0.13479 -0.00746 0.17889 7 1PY 0.02469 0.01651 -0.00845 -0.12769 0.00424 8 1PZ -0.09407 -0.06658 0.16574 -0.01014 0.19441 9 3 C 1S -0.02404 0.07921 -0.05792 0.34801 0.07222 10 1PX -0.14585 0.08116 0.13478 -0.00740 -0.17889 11 1PY -0.02448 -0.01646 -0.00827 0.12770 0.00461 12 1PZ -0.09410 -0.06661 -0.16575 -0.00996 -0.19440 13 4 C 1S 0.43780 -0.16341 -0.06948 -0.11523 0.31714 14 1PX -0.04510 0.09078 0.00665 0.15123 -0.00199 15 1PY -0.14775 0.06980 -0.05094 0.16625 0.22809 16 1PZ -0.03118 0.00345 -0.03041 0.08403 -0.01657 17 5 H 1S 0.18195 -0.09064 0.04593 -0.07542 -0.23269 18 6 H 1S 0.18195 -0.09065 -0.04593 -0.07541 0.23269 19 7 C 1S -0.17501 0.18923 -0.32451 -0.15594 0.07242 20 1PX -0.02749 -0.16120 -0.03820 -0.10911 0.06198 21 1PY -0.00638 0.13148 0.16946 -0.18632 -0.03774 22 1PZ -0.01803 -0.05678 0.05053 0.14016 0.02895 23 8 H 1S -0.06741 0.08215 -0.20868 -0.10224 0.02663 24 9 H 1S -0.02112 0.02358 -0.03252 0.23070 0.03819 25 10 H 1S -0.02111 0.02358 0.03252 0.23070 -0.03820 26 11 C 1S -0.25216 -0.09762 -0.24781 -0.15299 -0.28974 27 1PX -0.03784 0.03901 0.02404 -0.00761 -0.03657 28 1PY 0.04218 0.02414 -0.13490 0.13155 -0.15401 29 1PZ -0.02701 -0.04380 -0.00680 -0.17886 -0.04930 30 12 H 1S -0.12552 -0.02608 -0.13003 -0.09073 -0.19224 31 13 H 1S -0.09906 -0.07006 -0.15131 -0.09541 -0.16060 32 14 C 1S -0.25216 -0.09762 0.24781 -0.15298 0.28974 33 1PX -0.03786 0.03900 -0.02410 -0.00767 0.03649 34 1PY -0.04212 -0.02409 -0.13490 -0.13129 -0.15410 35 1PZ -0.02708 -0.04384 0.00660 -0.17905 0.04908 36 15 H 1S -0.12551 -0.02609 0.13003 -0.09072 0.19224 37 16 H 1S -0.09906 -0.07006 0.15131 -0.09540 0.16061 38 17 C 1S -0.17501 0.18922 0.32451 -0.15594 -0.07241 39 1PX -0.02749 -0.16127 0.03828 -0.10902 -0.06200 40 1PY 0.00641 -0.13132 0.16951 0.18617 -0.03767 41 1PZ -0.01803 -0.05697 -0.05028 0.14043 -0.02900 42 18 H 1S -0.06741 0.08215 0.20868 -0.10224 -0.02662 43 19 C 1S 0.27676 0.44182 0.00000 -0.02446 0.00000 44 1PX 0.03414 0.10513 -0.00006 0.00025 0.00003 45 1PY 0.00000 -0.00010 -0.23118 -0.00001 0.10944 46 1PZ -0.01528 0.10270 -0.00016 0.01023 0.00008 47 20 H 1S 0.10123 0.24156 0.00000 -0.01306 0.00000 48 21 H 1S 0.13891 0.23847 0.00000 -0.01210 0.00000 49 22 O 1S 0.04614 -0.34391 0.09139 0.15496 -0.04728 50 1PX 0.14813 0.10504 0.25448 0.03304 -0.13143 51 1PY 0.06848 0.14247 0.05800 -0.09976 -0.02586 52 1PZ 0.08200 0.10011 0.18589 0.07731 -0.06377 53 23 O 1S 0.04615 -0.34391 -0.09140 0.15496 0.04727 54 1PX 0.14810 0.10497 -0.25446 0.03309 0.13142 55 1PY -0.06867 -0.14267 0.05839 0.09963 -0.02601 56 1PZ 0.08191 0.09991 -0.18581 0.07746 0.06373 11 12 13 14 15 O O O O O Eigenvalues -- -0.66497 -0.64959 -0.63607 -0.61515 -0.56582 1 1 C 1S -0.00679 0.06061 0.21983 0.00940 0.00156 2 1PX 0.06227 -0.23427 -0.14237 -0.13385 0.07537 3 1PY 0.15220 -0.06077 -0.15222 -0.17700 0.03450 4 1PZ 0.03657 -0.16489 -0.05007 0.02122 0.17377 5 2 C 1S -0.03263 -0.01014 -0.21947 0.06409 -0.02081 6 1PX 0.08881 0.14081 -0.15481 -0.10196 -0.16829 7 1PY 0.21707 -0.19446 0.07061 -0.16484 0.01608 8 1PZ 0.04005 -0.02124 0.05605 0.11450 0.06494 9 3 C 1S -0.03263 -0.01015 0.21947 0.06408 -0.02079 10 1PX 0.08871 0.14090 0.15484 -0.10187 -0.16831 11 1PY -0.21717 0.19442 0.07063 0.16472 -0.01608 12 1PZ 0.03973 -0.02095 -0.05595 0.11474 0.06493 13 4 C 1S -0.00680 0.06062 -0.21983 0.00941 0.00156 14 1PX 0.06220 -0.23424 0.14228 -0.13376 0.07536 15 1PY -0.15229 0.06113 -0.15235 0.17704 -0.03480 16 1PZ 0.03635 -0.16480 0.04984 0.02148 0.17372 17 5 H 1S -0.09837 0.19900 0.24817 0.13362 -0.09437 18 6 H 1S -0.09838 0.19900 -0.24816 0.13362 -0.09438 19 7 C 1S -0.04276 0.03118 -0.02105 -0.02619 0.00301 20 1PX -0.04281 0.03616 0.22003 0.16174 0.19509 21 1PY 0.14370 -0.14401 0.01234 0.16572 -0.06405 22 1PZ 0.30465 0.09244 -0.05042 0.06702 -0.03578 23 8 H 1S -0.24084 0.00548 0.02161 -0.09714 0.04857 24 9 H 1S -0.15804 0.12053 0.14634 0.14034 -0.01966 25 10 H 1S -0.15804 0.12054 -0.14633 0.14034 -0.01968 26 11 C 1S -0.04834 -0.01121 -0.13904 -0.01442 -0.02898 27 1PX 0.10933 0.19206 0.04241 -0.10479 -0.32555 28 1PY -0.07335 0.09540 -0.06360 0.12430 0.01896 29 1PZ -0.14150 0.10147 -0.12531 -0.03588 -0.03304 30 12 H 1S -0.01611 0.16397 -0.09031 -0.05079 -0.18702 31 13 H 1S -0.14245 -0.04168 -0.14486 0.06629 0.15402 32 14 C 1S -0.04834 -0.01121 0.13904 -0.01442 -0.02897 33 1PX 0.10936 0.19201 -0.04244 -0.10486 -0.32556 34 1PY 0.07350 -0.09565 -0.06377 -0.12419 -0.01876 35 1PZ -0.14139 0.10133 0.12523 -0.03606 -0.03305 36 15 H 1S -0.01611 0.16396 0.09031 -0.05079 -0.18700 37 16 H 1S -0.14244 -0.04168 0.14486 0.06629 0.15404 38 17 C 1S -0.04276 0.03118 0.02105 -0.02619 0.00297 39 1PX -0.04289 0.03623 -0.22002 0.16167 0.19514 40 1PY -0.14412 0.14386 0.01238 -0.16590 0.06399 41 1PZ 0.30444 0.09265 0.05044 0.06678 -0.03564 42 18 H 1S -0.24084 0.00548 -0.02160 -0.09714 0.04852 43 19 C 1S -0.07774 0.07927 0.00000 -0.02823 0.10548 44 1PX -0.27778 -0.08468 0.00006 -0.21311 -0.03829 45 1PY 0.00000 -0.00023 0.23856 0.00022 -0.00030 46 1PZ 0.10998 0.34798 0.00017 -0.24160 0.40007 47 20 H 1S 0.05472 0.28472 0.00000 -0.16227 0.31882 48 21 H 1S -0.22728 -0.06711 0.00000 -0.11551 -0.04320 49 22 O 1S -0.05728 -0.05749 0.03757 -0.20474 -0.04482 50 1PX -0.15644 -0.22717 -0.19049 -0.06581 -0.25206 51 1PY 0.10017 -0.07794 -0.06808 0.36419 -0.06052 52 1PZ 0.17640 0.10278 -0.22281 -0.06107 -0.01806 53 23 O 1S -0.05728 -0.05749 -0.03758 -0.20473 -0.04481 54 1PX -0.15648 -0.22713 0.19046 -0.06600 -0.25207 55 1PY -0.10035 0.07790 -0.06850 -0.36407 0.06069 56 1PZ 0.17626 0.10290 0.22270 -0.06160 -0.01798 16 17 18 19 20 O O O O O Eigenvalues -- -0.56238 -0.55610 -0.51821 -0.51799 -0.50278 1 1 C 1S -0.04317 0.00281 0.08478 -0.03841 -0.00971 2 1PX 0.02518 -0.13258 -0.06796 -0.18438 0.01619 3 1PY 0.02018 0.13604 -0.04152 -0.38400 0.11895 4 1PZ 0.04648 0.04636 -0.05956 -0.06435 -0.13002 5 2 C 1S 0.12240 0.02479 -0.02454 -0.00921 -0.00886 6 1PX -0.04758 0.09475 0.18820 0.02321 0.18198 7 1PY -0.12028 0.03177 0.25154 0.13832 -0.03575 8 1PZ 0.11994 0.22136 -0.03741 -0.00568 -0.17940 9 3 C 1S -0.12241 0.02479 0.02451 -0.00926 -0.00886 10 1PX 0.04749 0.09473 -0.18804 0.02357 0.18200 11 1PY -0.12013 -0.03214 0.25127 -0.13888 0.03593 12 1PZ -0.12011 0.22131 0.03777 -0.00596 -0.17934 13 4 C 1S 0.04317 0.00281 -0.08487 -0.03822 -0.00971 14 1PX -0.02516 -0.13264 0.06752 -0.18434 0.01613 15 1PY 0.02027 -0.13604 -0.04077 0.38428 -0.11877 16 1PZ -0.04642 0.04616 0.05935 -0.06392 -0.13020 17 5 H 1S -0.05619 -0.00131 0.11865 0.26304 -0.03304 18 6 H 1S 0.05618 -0.00131 -0.11806 0.26331 -0.03304 19 7 C 1S -0.19906 -0.00205 0.07478 0.06009 0.05655 20 1PX 0.14047 0.17414 -0.08264 -0.09064 -0.11025 21 1PY 0.06715 -0.07037 0.00846 0.10027 -0.01467 22 1PZ 0.27014 0.12743 0.28681 0.08200 0.28984 23 8 H 1S -0.29214 -0.05801 -0.16129 -0.05569 -0.17344 24 9 H 1S -0.14423 -0.01234 0.20395 -0.10588 0.01919 25 10 H 1S 0.14423 -0.01234 -0.20418 -0.10543 0.01918 26 11 C 1S 0.09740 0.01265 -0.02562 0.03836 -0.03528 27 1PX 0.01604 0.09222 -0.16123 -0.15384 -0.24839 28 1PY 0.03618 0.01500 0.00967 -0.25951 0.09158 29 1PZ 0.15303 -0.24421 0.03465 -0.13105 0.24732 30 12 H 1S 0.11192 -0.02028 -0.10256 -0.18232 -0.07273 31 13 H 1S 0.10439 -0.13092 0.09252 -0.00764 0.24800 32 14 C 1S -0.09741 0.01265 0.02571 0.03831 -0.03528 33 1PX -0.01608 0.09221 0.16089 -0.15407 -0.24843 34 1PY 0.03641 -0.01469 0.01021 0.25976 -0.09181 35 1PZ -0.15298 -0.24423 -0.03492 -0.13059 0.24719 36 15 H 1S -0.11196 -0.02028 0.10216 -0.18254 -0.07272 37 16 H 1S -0.10435 -0.13093 -0.09253 -0.00744 0.24799 38 17 C 1S 0.19906 -0.00204 -0.07464 0.06025 0.05655 39 1PX -0.14041 0.17417 0.08245 -0.09087 -0.11023 40 1PY 0.06762 0.07010 0.00860 -0.10036 0.01430 41 1PZ -0.27004 0.12752 -0.28662 0.08250 0.28986 42 18 H 1S 0.29214 -0.05800 0.16117 -0.05606 -0.17343 43 19 C 1S 0.00001 0.08492 -0.00001 -0.01080 0.02038 44 1PX 0.00006 0.43020 0.00010 0.11239 0.21103 45 1PY 0.28729 -0.00005 -0.09046 0.00002 0.00004 46 1PZ 0.00024 -0.08273 0.00002 0.06835 -0.13533 47 20 H 1S 0.00002 -0.05854 0.00002 0.01270 -0.13777 48 21 H 1S -0.00001 0.36324 0.00007 0.06485 0.20043 49 22 O 1S 0.07861 -0.07504 -0.08625 0.06794 -0.01412 50 1PX -0.26197 -0.12913 -0.23352 0.01771 -0.09788 51 1PY -0.13830 -0.04223 0.15408 -0.13576 -0.00918 52 1PZ -0.09801 -0.26401 0.26321 0.05919 0.02152 53 23 O 1S -0.07862 -0.07504 0.08640 0.06775 -0.01412 54 1PX 0.26186 -0.12910 0.23363 0.01725 -0.09788 55 1PY -0.13856 0.04267 0.15464 0.13533 0.00920 56 1PZ 0.09781 -0.26395 -0.26286 0.05997 0.02153 21 22 23 24 25 O O O O O Eigenvalues -- -0.49213 -0.48780 -0.47040 -0.46946 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0.000000 0.888476 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867729 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.486874 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.486873 Mulliken charges: 1 1 C -0.172514 2 C -0.122136 3 C -0.122136 4 C -0.172514 5 H 0.146547 6 H 0.146547 7 C 0.102642 8 H 0.137744 9 H 0.139889 10 H 0.139889 11 C -0.256640 12 H 0.140858 13 H 0.133865 14 C -0.256640 15 H 0.140859 16 H 0.133865 17 C 0.102641 18 H 0.137745 19 C 0.229442 20 H 0.111524 21 H 0.132271 22 O -0.486874 23 O -0.486873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025967 2 C 0.017753 3 C 0.017753 4 C -0.025967 7 C 0.240386 11 C 0.018083 14 C 0.018084 17 C 0.240386 19 C 0.473237 22 O -0.486874 23 O -0.486873 APT charges: 1 1 C -0.172514 2 C -0.122136 3 C -0.122136 4 C -0.172514 5 H 0.146547 6 H 0.146547 7 C 0.102642 8 H 0.137744 9 H 0.139889 10 H 0.139889 11 C -0.256640 12 H 0.140858 13 H 0.133865 14 C -0.256640 15 H 0.140859 16 H 0.133865 17 C 0.102641 18 H 0.137745 19 C 0.229442 20 H 0.111524 21 H 0.132271 22 O -0.486874 23 O -0.486873 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025967 2 C 0.017753 3 C 0.017753 4 C -0.025967 7 C 0.240386 11 C 0.018083 14 C 0.018084 17 C 0.240386 19 C 0.473237 22 O -0.486874 23 O -0.486873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6059 Y= 0.0001 Z= 0.3932 Tot= 1.6534 N-N= 3.891601724435D+02 E-N=-7.018772403815D+02 KE=-3.769770831585D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162131 -1.094517 2 O -1.105246 -1.058913 3 O -1.046785 -0.881935 4 O -0.970553 -0.983877 5 O -0.959393 -0.976112 6 O -0.949810 -0.960187 7 O -0.858981 -0.813196 8 O -0.807058 -0.777690 9 O -0.773761 -0.781760 10 O -0.761318 -0.785818 11 O -0.664971 -0.657198 12 O -0.649586 -0.635080 13 O -0.636072 -0.623965 14 O -0.615146 -0.556197 15 O -0.565823 -0.554682 16 O -0.562377 -0.550273 17 O -0.556102 -0.522096 18 O -0.518211 -0.488736 19 O -0.517988 -0.521247 20 O -0.502781 -0.525087 21 O -0.492132 -0.458996 22 O -0.487804 -0.515539 23 O -0.470397 -0.350165 24 O -0.469460 -0.462481 25 O -0.436435 -0.439600 26 O -0.414161 -0.436397 27 O -0.413779 -0.433925 28 O -0.381314 -0.379830 29 O -0.380573 -0.322353 30 O -0.356220 -0.301003 31 V 0.028520 -0.286035 32 V 0.059951 -0.202167 33 V 0.080318 -0.165601 34 V 0.111042 -0.172426 35 V 0.121967 -0.226935 36 V 0.125420 -0.213526 37 V 0.134082 -0.204847 38 V 0.139400 -0.229742 39 V 0.144771 -0.210367 40 V 0.146751 -0.197021 41 V 0.154365 -0.242802 42 V 0.165585 -0.116695 43 V 0.174550 -0.234500 44 V 0.185981 -0.276689 45 V 0.192462 -0.270828 46 V 0.195949 -0.250347 47 V 0.202034 -0.273165 48 V 0.202891 -0.250419 49 V 0.205081 -0.251823 50 V 0.209089 -0.272243 51 V 0.221513 -0.255643 52 V 0.222245 -0.252627 53 V 0.223388 -0.246669 54 V 0.224593 -0.216141 55 V 0.233827 -0.269822 56 V 0.234282 -0.279184 Total kinetic energy from orbitals=-3.769770831585D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.011 -0.003 61.840 7.605 0.015 38.632 This type of calculation cannot be archived. FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 3 minutes 30.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 12:44:59 2018.