Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5156. 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 17-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.c hk 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 -2.02345 -0.70316 -0.70255 C -2.02345 0.70317 -0.70254 C -1.09416 1.35482 0.10103 C -1.09417 -1.35482 0.10102 H -2.61811 -1.24826 -1.42865 H -2.61812 1.24829 -1.42862 H -0.93479 2.42868 0.00817 H -0.93479 -2.42867 0.00814 C -0.70317 -0.77048 1.43444 H -1.42188 -1.14223 2.19447 H 0.2882 -1.16038 1.74128 C -0.70312 0.77048 1.43444 H 0.2883 1.16031 1.7412 H -1.42175 1.14228 2.19452 C 2.36134 -0.00001 0.3591 H 3.40329 -0.00001 0.01218 H 2.21837 -0.00001 1.44732 O 1.69734 -1.16503 -0.19876 O 1.69735 1.16502 -0.19876 C 0.62823 -0.70043 -0.99623 H 0.36799 -1.41656 -1.75233 C 0.62824 0.70043 -0.99623 H 0.36799 1.41656 -1.75232 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 -2.023450 -0.703156 -0.702550 2 6 0 -2.023448 0.703172 -0.702540 3 6 0 -1.094159 1.354823 0.101027 4 6 0 -1.094167 -1.354816 0.101015 5 1 0 -2.618111 -1.248257 -1.428651 6 1 0 -2.618119 1.248285 -1.428624 7 1 0 -0.934786 2.428676 0.008165 8 1 0 -0.934785 -2.428666 0.008142 9 6 0 -0.703166 -0.770484 1.434443 10 1 0 -1.421883 -1.142226 2.194469 11 1 0 0.288201 -1.160379 1.741284 12 6 0 -0.703115 0.770480 1.434436 13 1 0 0.288304 1.160312 1.741197 14 1 0 -1.421745 1.142280 2.194515 15 6 0 2.361340 -0.000008 0.359100 16 1 0 3.403294 -0.000012 0.012182 17 1 0 2.218371 -0.000010 1.447316 18 8 0 1.697339 -1.165031 -0.198760 19 8 0 1.697349 1.165022 -0.198757 20 6 0 0.628227 -0.700430 -0.996232 21 1 0 0.367993 -1.416562 -1.752325 22 6 0 0.628235 0.700431 -0.996234 23 1 0 0.367994 1.416564 -1.752323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406328 0.000000 3 C 2.396789 1.390664 0.000000 4 C 1.390663 2.396785 2.709639 0.000000 5 H 1.085348 2.165395 3.382066 2.161860 0.000000 6 H 2.165395 1.085348 2.161860 3.382064 2.496542 7 H 3.390970 2.160475 1.089579 3.787986 4.291603 8 H 2.160477 3.390968 3.787983 1.089579 2.508252 9 C 2.512851 2.912302 2.539253 1.507434 3.477440 10 H 2.991218 3.487124 3.274928 2.129587 3.816962 11 H 3.394865 3.845623 3.305693 2.153887 4.301495 12 C 2.912318 2.512862 1.507432 2.539255 3.992465 13 H 3.845597 3.394853 2.153879 3.305645 4.929137 14 H 3.487215 2.991286 2.129596 3.274987 4.502587 15 C 4.565950 4.565951 3.720570 3.720570 5.435909 16 H 5.518587 5.518589 4.697931 4.697929 6.315967 17 H 4.807222 4.807221 3.823731 3.823733 5.763754 18 O 3.783042 4.193833 3.772532 2.813963 4.488058 19 O 4.193834 3.783045 2.813967 3.772533 5.095071 20 C 2.667892 3.014587 2.897353 2.144484 3.320514 21 H 2.707393 3.363675 3.640519 2.361481 3.008307 22 C 3.014588 2.667899 2.144493 2.897355 3.810923 23 H 3.363665 2.707391 2.361485 3.640511 4.015328 6 7 8 9 10 6 H 0.000000 7 H 2.508246 0.000000 8 H 4.291606 4.857342 0.000000 9 C 3.992446 3.510348 2.199443 0.000000 10 H 4.502480 4.215273 2.583064 1.110129 0.000000 11 H 4.929166 4.169018 2.471442 1.108593 1.769207 12 C 3.477449 2.199440 3.510345 1.540964 2.180074 13 H 4.301488 2.471456 4.168955 2.192050 2.903769 14 H 3.817026 2.583035 4.215331 2.180076 2.284506 15 C 5.435918 4.109271 4.109257 3.337843 4.357295 16 H 6.315978 4.971668 4.971650 4.413555 5.417505 17 H 5.763758 4.232265 4.232255 3.021452 3.887717 18 O 5.095080 4.459331 2.927056 2.930093 3.931617 19 O 4.488070 2.927076 4.459319 3.489412 4.558567 20 C 3.810934 3.639111 2.537434 2.772309 3.818207 21 H 4.015353 4.425202 2.412639 3.423491 4.342361 22 C 3.320530 2.537456 3.639100 3.137580 4.216510 23 H 3.008317 2.412659 4.425185 4.010741 5.032716 11 12 13 14 15 11 H 0.000000 12 C 2.192049 0.000000 13 H 2.320691 1.108595 0.000000 14 H 2.903717 1.110128 1.769206 0.000000 15 C 2.748599 3.337796 2.748456 4.357213 0.000000 16 H 3.747005 4.413509 3.746866 5.417417 1.098190 17 H 2.271218 3.021407 2.271095 3.887618 1.097567 18 O 2.397804 3.489371 3.340065 4.558523 1.452372 19 O 3.340202 2.930053 2.397676 3.931541 1.452372 20 C 2.796635 3.137546 3.327375 4.216495 2.308938 21 H 3.503898 4.010719 4.341811 5.032731 3.230816 22 C 3.327498 2.772284 2.796529 3.818184 2.308939 23 H 4.341923 3.423468 3.503812 4.342341 3.230822 16 17 18 19 20 16 H 0.000000 17 H 1.861089 0.000000 18 O 2.076547 2.082862 0.000000 19 O 2.076547 2.082863 2.330053 0.000000 20 C 3.034548 2.998345 1.412380 2.293229 0.000000 21 H 3.785915 3.958310 2.060095 3.293226 1.073426 22 C 3.034547 2.998347 2.293228 1.412381 1.400861 23 H 3.785923 3.958316 3.293228 2.060103 2.262976 21 22 23 21 H 0.000000 22 C 2.262976 0.000000 23 H 2.833126 1.073426 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): 1.9000292 1.0978034 1.0231834 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.823766343587 -1.328772268695 -1.327627094659 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 -3.823762564135 1.328802504313 -1.327608197397 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 -2.067660855832 2.560244428535 0.190913362027 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 -2.067675973641 -2.560231200452 0.190890685313 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 -4.947512775495 -2.358863873457 -2.699759129473 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 -4.947527893304 2.358916785789 -2.699708106868 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.766489532856 4.589532505512 0.015429613875 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 H8 Shell 8 S 6 bf 20 - 20 -1.766487643130 -4.589513608251 0.015386150174 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 C9 Shell 9 SP 6 bf 21 - 24 -1.328791165957 -1.456003749770 2.710704423235 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 H10 Shell 10 S 6 bf 25 - 25 -2.686969463006 -2.158494321861 4.146945417107 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 H11 Shell 11 S 6 bf 26 - 26 0.544620961224 -2.192798520352 3.290549879576 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 C12 Shell 12 SP 6 bf 27 - 30 -1.328694789924 1.455996190866 2.710691195152 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 H13 Shell 13 S 6 bf 31 - 31 0.544815603015 2.192671908701 3.290385473402 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 H14 Shell 14 S 6 bf 32 - 32 -2.686708680799 2.158596367073 4.147032344510 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 C15 Shell 15 SP 6 bf 33 - 36 4.462285906628 -0.000015117809 0.678600654319 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 H16 Shell 16 S 6 bf 37 - 37 6.431293609693 -0.000022676714 0.023020643751 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 H17 Shell 17 S 6 bf 38 - 38 4.192113651136 -0.000018897261 2.735030867744 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 O18 Shell 18 SP 6 bf 39 - 42 3.207505864666 -2.201589526322 -0.375601966172 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 O19 Shell 19 SP 6 bf 43 - 46 3.207524761927 2.201572518787 -0.375596296994 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 C20 Shell 20 SP 6 bf 47 - 50 1.187176979284 -1.323620875257 -1.882605644817 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 H21 Shell 21 S 6 bf 51 - 51 0.695405988819 -2.676914230253 -3.311414345809 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 C22 Shell 22 SP 6 bf 52 - 55 1.187192097093 1.323622764983 -1.882609424269 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 H23 Shell 23 S 6 bf 56 - 56 0.695407878545 2.676918009705 -3.311410566357 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 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3648286150 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) = -0.543300759142E-02 A.U. after 18 cycles NFock= 17 Conv=0.49D-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=1.57D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.61D-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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 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 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.05037 0.35476 -0.01502 0.14092 0.38464 2 1PX 0.02395 0.08928 -0.00891 0.01439 -0.01172 3 1PY 0.00886 0.06370 0.01133 0.03196 0.09503 4 1PZ 0.01353 0.07422 -0.00401 -0.03794 -0.02305 5 2 C 1S 0.05037 0.35476 0.01501 0.14091 0.38461 6 1PX 0.02395 0.08928 0.00891 0.01439 -0.01173 7 1PY -0.00886 -0.06370 0.01133 -0.03196 -0.09505 8 1PZ 0.01353 0.07422 0.00400 -0.03794 -0.02306 9 3 C 1S 0.07568 0.34944 0.04557 -0.01414 0.04372 10 1PX 0.01825 -0.03886 0.01517 -0.02025 -0.12740 11 1PY -0.02592 -0.10882 0.00250 0.00167 -0.03213 12 1PZ 0.00111 0.00650 -0.00276 -0.13298 -0.13712 13 4 C 1S 0.07568 0.34944 -0.04558 -0.01413 0.04377 14 1PX 0.01825 -0.03886 -0.01517 -0.02024 -0.12740 15 1PY 0.02592 0.10882 0.00250 -0.00167 0.03213 16 1PZ 0.00111 0.00650 0.00276 -0.13298 -0.13712 17 5 H 1S 0.01265 0.10626 -0.00633 0.06574 0.16453 18 6 H 1S 0.01265 0.10626 0.00633 0.06574 0.16451 19 7 H 1S 0.02719 0.11187 0.02571 0.00009 -0.00058 20 8 H 1S 0.02719 0.11187 -0.02571 0.00010 -0.00055 21 9 C 1S 0.08108 0.32369 -0.02501 -0.30791 -0.28366 22 1PX 0.01142 -0.03522 -0.00482 -0.00652 -0.03093 23 1PY 0.01308 0.04998 0.01502 -0.05626 -0.05013 24 1PZ -0.02366 -0.07932 0.01047 -0.03812 -0.04064 25 10 H 1S 0.02515 0.12582 -0.00897 -0.14069 -0.12410 26 11 H 1S 0.04719 0.11257 -0.02051 -0.14378 -0.13428 27 12 C 1S 0.08109 0.32369 0.02501 -0.30791 -0.28369 28 1PX 0.01142 -0.03523 0.00482 -0.00652 -0.03092 29 1PY -0.01308 -0.04998 0.01502 0.05625 0.05011 30 1PZ -0.02366 -0.07932 -0.01047 -0.03812 -0.04063 31 13 H 1S 0.04719 0.11257 0.02051 -0.14378 -0.13429 32 14 H 1S 0.02515 0.12582 0.00897 -0.14070 -0.12412 33 15 C 1S 0.33187 -0.11907 0.00000 -0.34958 0.29622 34 1PX -0.15155 0.02325 0.00000 -0.02437 0.03454 35 1PY 0.00000 0.00000 0.25060 0.00000 0.00000 36 1PZ -0.11792 0.04122 0.00000 -0.04428 0.00186 37 16 H 1S 0.10120 -0.04737 0.00000 -0.15741 0.14581 38 17 H 1S 0.10829 -0.02762 0.00000 -0.18248 0.12004 39 18 O 1S 0.47131 -0.14690 -0.62424 -0.04706 0.05200 40 1PX -0.05742 -0.03528 0.05468 -0.16515 0.14870 41 1PY 0.21080 -0.05206 -0.08858 -0.04778 0.05374 42 1PZ -0.03220 -0.00507 0.03463 -0.15667 0.10293 43 19 O 1S 0.47131 -0.14689 0.62425 -0.04705 0.05202 44 1PX -0.05742 -0.03528 -0.05468 -0.16515 0.14871 45 1PY -0.21080 0.05206 -0.08858 0.04778 -0.05374 46 1PZ -0.03220 -0.00507 -0.03463 -0.15667 0.10293 47 20 C 1S 0.29181 0.07908 -0.15747 0.36395 -0.22062 48 1PX 0.13048 -0.09778 -0.11556 -0.00271 -0.01710 49 1PY 0.07006 0.01764 0.11104 0.07827 -0.04172 50 1PZ 0.10478 -0.00691 -0.08466 -0.04912 0.00418 51 21 H 1S 0.07241 0.05048 -0.06544 0.16180 -0.08341 52 22 C 1S 0.29181 0.07908 0.15746 0.36395 -0.22063 53 1PX 0.13048 -0.09777 0.11556 -0.00271 -0.01709 54 1PY -0.07006 -0.01763 0.11104 -0.07827 0.04171 55 1PZ 0.10478 -0.00691 0.08466 -0.04911 0.00418 56 23 H 1S 0.07241 0.05048 0.06544 0.16180 -0.08342 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 -0.23768 -0.07764 -0.00975 -0.29741 -0.19335 2 1PX -0.07875 0.02542 -0.00871 -0.01659 0.17510 3 1PY 0.16945 -0.01739 0.00562 0.19922 -0.22350 4 1PZ -0.06391 -0.01098 0.02738 0.01128 0.15041 5 2 C 1S 0.23774 -0.07765 0.00975 0.29741 -0.19334 6 1PX 0.07875 0.02542 0.00871 0.01659 0.17510 7 1PY 0.16943 0.01739 0.00562 0.19922 0.22351 8 1PZ 0.06391 -0.01098 -0.02738 -0.01128 0.15041 9 3 C 1S 0.45395 -0.02356 -0.05756 0.06512 0.36561 10 1PX -0.03382 0.04073 0.02487 -0.17617 0.02622 11 1PY 0.01883 -0.00080 0.00321 -0.00865 0.13715 12 1PZ 0.00205 -0.01771 -0.11102 -0.23802 -0.01592 13 4 C 1S -0.45394 -0.02355 0.05755 -0.06513 0.36561 14 1PX 0.03380 0.04073 -0.02487 0.17616 0.02622 15 1PY 0.01884 0.00080 0.00321 -0.00864 -0.13715 16 1PZ -0.00206 -0.01771 0.11102 0.23802 -0.01591 17 5 H 1S -0.10906 -0.03511 -0.01379 -0.19244 -0.13855 18 6 H 1S 0.10908 -0.03512 0.01379 0.19244 -0.13854 19 7 H 1S 0.21778 -0.00843 -0.01280 0.01915 0.25249 20 8 H 1S -0.21778 -0.00843 0.01280 -0.01916 0.25249 21 9 C 1S -0.23453 -0.02638 0.17097 0.31602 -0.15476 22 1PX 0.02801 0.02641 -0.01191 0.02753 -0.03888 23 1PY 0.13935 -0.00032 -0.09397 -0.17132 -0.15152 24 1PZ 0.07890 -0.00224 0.00724 0.03227 -0.19135 25 10 H 1S -0.11101 -0.02196 0.10083 0.17611 -0.10277 26 11 H 1S -0.10599 0.00699 0.09157 0.19323 -0.08798 27 12 C 1S 0.23449 -0.02637 -0.17097 -0.31602 -0.15477 28 1PX -0.02802 0.02642 0.01190 -0.02755 -0.03888 29 1PY 0.13936 0.00032 -0.09397 -0.17133 0.15152 30 1PZ -0.07890 -0.00224 -0.00724 -0.03226 -0.19135 31 13 H 1S 0.10597 0.00700 -0.09157 -0.19323 -0.08798 32 14 H 1S 0.11099 -0.02196 -0.10082 -0.17610 -0.10277 33 15 C 1S 0.00002 0.43115 0.00000 0.00000 0.04223 34 1PX 0.00000 0.09796 0.00000 0.00000 0.02503 35 1PY -0.06684 0.00000 -0.27616 0.10148 0.00000 36 1PZ 0.00000 0.08086 0.00000 0.00000 0.01772 37 16 H 1S 0.00001 0.23011 0.00000 0.00000 0.03096 38 17 H 1S 0.00001 0.23109 0.00000 0.00000 0.02118 39 18 O 1S 0.09094 -0.37412 0.10978 -0.04681 0.03742 40 1PX 0.05512 0.09073 0.28287 -0.11639 0.01520 41 1PY 0.02226 0.16765 0.06253 -0.02359 -0.03605 42 1PZ 0.02398 0.07009 0.24510 -0.06974 0.03434 43 19 O 1S -0.09095 -0.37412 -0.10978 0.04680 0.03742 44 1PX -0.05511 0.09073 -0.28286 0.11640 0.01520 45 1PY 0.02226 -0.16765 0.06253 -0.02360 0.03605 46 1PZ -0.02397 0.07009 -0.24510 0.06973 0.03433 47 20 C 1S -0.08252 0.26145 -0.33696 0.09357 -0.04195 48 1PX 0.05058 -0.11499 -0.02722 0.02451 -0.06284 49 1PY 0.05901 0.21538 0.22901 -0.06339 -0.08144 50 1PZ -0.00119 -0.11224 0.03617 0.00895 0.03022 51 21 H 1S -0.07185 0.10569 -0.25180 0.05403 0.01553 52 22 C 1S 0.08250 0.26145 0.33697 -0.09356 -0.04195 53 1PX -0.05058 -0.11499 0.02722 -0.02451 -0.06283 54 1PY 0.05901 -0.21538 0.22900 -0.06340 0.08145 55 1PZ 0.00119 -0.11224 -0.03618 -0.00896 0.03022 56 23 H 1S 0.07184 0.10569 0.25180 -0.05403 0.01553 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 1 1 C 1S 0.01425 0.02935 0.03588 0.23071 -0.01930 2 1PX -0.06883 -0.07036 -0.19175 -0.12891 0.05213 3 1PY -0.06256 -0.03262 -0.19570 -0.13118 -0.06940 4 1PZ -0.11714 -0.16556 -0.15873 -0.10411 -0.04300 5 2 C 1S 0.01425 0.02938 0.03587 -0.23071 -0.01928 6 1PX -0.06883 -0.07037 -0.19175 0.12891 0.05212 7 1PY 0.06256 0.03264 0.19569 -0.13118 0.06941 8 1PZ -0.11714 -0.16557 -0.15872 0.10410 -0.04302 9 3 C 1S -0.02669 -0.01467 0.05583 0.22117 -0.00936 10 1PX 0.01838 0.11315 -0.03104 0.13854 -0.00532 11 1PY 0.12928 0.12153 0.29057 0.17466 0.02453 12 1PZ -0.03991 -0.06276 0.01508 -0.00380 -0.08083 13 4 C 1S -0.02669 -0.01464 0.05582 -0.22117 -0.00932 14 1PX 0.01838 0.11316 -0.03104 -0.13854 -0.00532 15 1PY -0.12928 -0.12154 -0.29056 0.17466 -0.02456 16 1PZ -0.03991 -0.06275 0.01507 0.00380 -0.08082 17 5 H 1S 0.10089 0.11982 0.21944 0.25447 0.01381 18 6 H 1S 0.10089 0.11985 0.21943 -0.25447 0.01384 19 7 H 1S 0.07860 0.08650 0.20887 0.24496 0.01432 20 8 H 1S 0.07860 0.08652 0.20886 -0.24496 0.01436 21 9 C 1S 0.03706 -0.02635 0.01675 0.16837 0.00854 22 1PX 0.01445 0.23284 -0.02051 0.00301 0.01566 23 1PY -0.03132 -0.06320 -0.14512 -0.06477 0.02054 24 1PZ 0.12961 0.02849 0.14808 0.17460 0.08605 25 10 H 1S 0.07537 -0.08124 0.11862 0.17287 0.03348 26 11 H 1S 0.05290 0.16719 0.04684 0.12668 0.02212 27 12 C 1S 0.03706 -0.02634 0.01674 -0.16837 0.00857 28 1PX 0.01445 0.23285 -0.02051 -0.00303 0.01567 29 1PY 0.03133 0.06319 0.14512 -0.06476 -0.02053 30 1PZ 0.12961 0.02849 0.14808 -0.17460 0.08609 31 13 H 1S 0.05289 0.16720 0.04682 -0.12668 0.02214 32 14 H 1S 0.07538 -0.08123 0.11862 -0.17287 0.03351 33 15 C 1S 0.09886 0.01922 -0.03061 0.00000 -0.14286 34 1PX 0.32122 -0.22119 -0.05172 -0.00001 -0.31589 35 1PY 0.00000 0.00000 0.00000 0.15656 0.00006 36 1PZ 0.05330 0.41436 -0.23577 0.00003 -0.15189 37 16 H 1S 0.23987 -0.20489 -0.00457 -0.00001 -0.25918 38 17 H 1S 0.07024 0.30832 -0.16746 0.00002 -0.15716 39 18 O 1S 0.14364 -0.00056 -0.12565 0.02636 0.15322 40 1PX 0.11170 -0.23598 0.02284 -0.12729 0.31772 41 1PY -0.27359 -0.06626 0.21349 -0.04265 -0.00408 42 1PZ -0.09820 0.21829 -0.10824 -0.11790 0.29409 43 19 O 1S 0.14364 -0.00056 -0.12565 -0.02635 0.15319 44 1PX 0.11170 -0.23599 0.02283 0.12726 0.31782 45 1PY 0.27358 0.06626 -0.21349 -0.04264 0.00404 46 1PZ -0.09820 0.21829 -0.10824 0.11793 0.29415 47 20 C 1S 0.07135 0.01611 -0.04089 -0.03965 0.02162 48 1PX -0.05316 -0.09264 0.14227 0.10805 -0.25464 49 1PY -0.25473 -0.06640 0.09476 0.02867 0.18049 50 1PZ -0.25139 0.13366 0.03157 0.05790 -0.20291 51 21 H 1S 0.26671 0.00220 -0.09419 -0.08635 0.07212 52 22 C 1S 0.07135 0.01611 -0.04089 0.03966 0.02168 53 1PX -0.05315 -0.09263 0.14227 -0.10806 -0.25470 54 1PY 0.25473 0.06640 -0.09476 0.02867 -0.18045 55 1PZ -0.25139 0.13366 0.03157 -0.05789 -0.20299 56 23 H 1S 0.26672 0.00220 -0.09419 0.08635 0.07223 16 17 18 19 20 O O O O O Eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 1 1 C 1S -0.05168 0.00180 -0.00946 0.01731 -0.01886 2 1PX 0.03365 0.00216 -0.24118 0.18616 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0.00311 -0.27596 -0.17499 49 1PY -0.11316 0.00826 -0.00496 -0.13033 0.48633 50 1PZ 0.25970 0.00856 -0.01795 -0.14442 -0.20256 51 21 H 1S 0.13066 0.00641 -0.01164 0.10766 -0.13443 52 22 C 1S 0.13383 -0.00736 0.00389 0.41092 -0.29486 53 1PX 0.25377 0.00718 0.00310 0.27595 0.17499 54 1PY 0.11316 0.00826 0.00496 -0.13033 0.48633 55 1PZ 0.25970 -0.00856 -0.01795 0.14442 0.20256 56 23 H 1S 0.13066 -0.00641 -0.01164 -0.10766 0.13442 41 42 43 44 45 V V V V V Eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 1 1 C 1S -0.02208 0.08067 0.09322 0.01056 -0.16809 2 1PX -0.00863 0.09442 -0.14019 0.00814 -0.26112 3 1PY 0.01276 0.13671 0.53664 -0.00549 0.11084 4 1PZ -0.01062 0.03756 -0.07870 0.00406 -0.25807 5 2 C 1S -0.02211 -0.08067 -0.09323 0.01057 -0.16808 6 1PX -0.00867 -0.09443 0.14018 0.00813 -0.26112 7 1PY -0.01272 0.13671 0.53664 0.00547 -0.11086 8 1PZ -0.01064 -0.03756 0.07870 0.00406 -0.25807 9 3 C 1S 0.03132 -0.17598 -0.02100 -0.01075 0.30874 10 1PX 0.00446 -0.11503 0.19568 -0.00412 -0.18060 11 1PY -0.03635 0.13558 0.15533 0.01692 -0.21212 12 1PZ 0.01739 -0.32015 0.19975 0.00332 -0.11325 13 4 C 1S 0.03138 0.17597 0.02101 -0.01074 0.30874 14 1PX 0.00450 0.11502 -0.19568 -0.00411 -0.18060 15 1PY 0.03640 0.13557 0.15534 -0.01692 0.21211 16 1PZ 0.01751 0.32014 -0.19975 0.00333 -0.11326 17 5 H 1S 0.01499 0.10616 0.07527 -0.00473 -0.13724 18 6 H 1S 0.01496 -0.10617 -0.07527 -0.00473 -0.13723 19 7 H 1S 0.01038 0.00199 -0.16733 -0.00730 -0.02035 20 8 H 1S 0.01038 -0.00199 0.16734 -0.00730 -0.02036 21 9 C 1S -0.05754 -0.27266 -0.03013 0.01627 -0.05818 22 1PX -0.09066 0.09634 -0.06508 0.05162 -0.14000 23 1PY 0.03133 -0.15985 -0.14991 -0.00951 0.02728 24 1PZ 0.03424 0.41108 -0.08435 -0.01295 0.14296 25 10 H 1S -0.04356 -0.07211 -0.01843 0.03376 -0.15624 26 11 H 1S 0.10003 -0.05181 0.06768 -0.05457 0.17878 27 12 C 1S -0.05746 0.27268 0.03013 0.01627 -0.05820 28 1PX -0.09071 -0.09638 0.06507 0.05162 -0.13998 29 1PY -0.03137 -0.15984 -0.14992 0.00950 -0.02725 30 1PZ 0.03410 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50 1PZ 0.04069 -0.01972 0.01709 0.02323 -0.03453 51 21 H 1S 0.03386 0.00188 0.00466 0.01225 -0.05925 52 22 C 1S 0.00510 0.02528 0.00155 0.00371 0.02888 53 1PX 0.04782 -0.01223 -0.01991 0.00606 0.00731 54 1PY 0.01031 -0.02853 -0.01494 0.00472 0.02630 55 1PZ 0.04069 0.01970 -0.01709 0.02323 -0.03453 56 23 H 1S 0.03386 -0.00189 -0.00466 0.01225 -0.05925 46 47 48 49 50 V V V V V Eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 1 1 C 1S -0.04253 -0.04744 -0.05174 0.41139 -0.17384 2 1PX -0.12527 -0.01526 -0.02697 0.12981 0.04908 3 1PY 0.03203 0.02175 0.00567 0.04707 0.09447 4 1PZ -0.14398 0.00547 -0.02691 0.08503 0.05062 5 2 C 1S -0.04255 -0.04744 0.05173 -0.41139 -0.17387 6 1PX -0.12528 -0.01526 0.02696 -0.12981 0.04907 7 1PY -0.03200 -0.02176 0.00567 0.04707 -0.09448 8 1PZ -0.14399 0.00547 0.02691 -0.08503 0.05061 9 3 C 1S 0.17502 -0.02302 -0.06701 0.33511 -0.16752 10 1PX -0.11657 -0.00411 0.02393 -0.12704 -0.11204 11 1PY -0.05908 -0.10409 -0.02184 0.00554 -0.31628 12 1PZ -0.00176 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0.14681 0.08184 32 14 H 1S 0.35510 -0.02564 0.00714 -0.03096 0.17574 33 15 C 1S -0.04664 0.07709 0.00000 0.00000 0.00082 34 1PX 0.00432 -0.02591 0.00000 0.00000 0.01176 35 1PY 0.00000 0.00000 0.05828 0.01135 0.00000 36 1PZ -0.09267 -0.00559 0.00000 0.00000 0.02576 37 16 H 1S 0.00035 -0.02405 0.00000 0.00000 -0.00366 38 17 H 1S 0.13184 -0.04747 0.00000 -0.00001 -0.03074 39 18 O 1S -0.00321 -0.00213 0.02447 0.00471 0.00109 40 1PX -0.01073 -0.05550 -0.00729 0.00393 0.01492 41 1PY -0.01181 -0.04691 0.05373 0.01101 0.01363 42 1PZ 0.01087 -0.06295 0.02686 0.00334 0.00599 43 19 O 1S -0.00321 -0.00212 -0.02447 -0.00471 0.00109 44 1PX -0.01073 -0.05550 0.00729 -0.00393 0.01491 45 1PY 0.01182 0.04690 0.05373 0.01101 -0.01362 46 1PZ 0.01087 -0.06294 -0.02686 -0.00334 0.00599 47 20 C 1S -0.03058 -0.29946 0.11902 0.02608 0.05789 48 1PX 0.01383 0.04557 -0.09088 -0.03656 -0.01148 49 1PY 0.02695 0.27550 -0.34084 -0.06159 -0.06122 50 1PZ 0.01911 0.18597 -0.31124 -0.03636 -0.03986 51 21 H 1S 0.05938 0.50109 -0.49251 -0.08521 -0.10783 52 22 C 1S -0.03058 -0.29944 -0.11905 -0.02609 0.05789 53 1PX 0.01383 0.04557 0.09089 0.03656 -0.01148 54 1PY -0.02695 -0.27546 -0.34087 -0.06159 0.06122 55 1PZ 0.01911 0.18595 0.31126 0.03636 -0.03986 56 23 H 1S 0.05938 0.50105 0.49256 0.08521 -0.10782 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 1 1 C 1S -0.04184 -0.20581 -0.31084 0.03027 -0.08652 2 1PX -0.00138 0.08888 0.15960 0.15226 -0.20058 3 1PY 0.09055 0.17999 -0.10872 0.02323 -0.25337 4 1PZ -0.01828 0.10947 0.19185 0.14806 -0.24512 5 2 C 1S 0.04179 -0.20581 0.31083 -0.03025 0.08652 6 1PX 0.00139 0.08888 -0.15961 -0.15227 0.20058 7 1PY 0.09053 -0.17998 -0.10872 0.02325 -0.25336 8 1PZ 0.01829 0.10946 -0.19185 -0.14807 0.24511 9 3 C 1S -0.09364 0.18457 0.18507 0.09370 -0.00782 10 1PX 0.07724 -0.02562 0.05276 -0.08327 0.07871 11 1PY -0.05232 0.20408 0.20877 -0.04553 0.32543 12 1PZ 0.00141 -0.03750 0.03991 -0.08571 -0.03260 13 4 C 1S 0.09361 0.18457 -0.18507 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15 C 1S 0.00000 0.02496 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00725 0.00000 0.00000 0.00000 35 1PY -0.00717 0.00000 0.00113 0.01216 0.00394 36 1PZ 0.00001 0.02460 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 -0.01282 0.00000 0.00000 0.00000 38 17 H 1S -0.00001 -0.05200 0.00000 0.00001 0.00000 39 18 O 1S 0.00009 0.00125 0.00094 0.00095 0.00030 40 1PX -0.00271 -0.00202 0.00144 0.00702 0.00113 41 1PY -0.00380 -0.00067 0.00269 0.00712 0.00350 42 1PZ 0.00369 -0.00978 0.00165 -0.01180 -0.00204 43 19 O 1S -0.00009 0.00125 -0.00094 -0.00095 -0.00030 44 1PX 0.00272 -0.00202 -0.00144 -0.00702 -0.00113 45 1PY -0.00380 0.00067 0.00269 0.00713 0.00350 46 1PZ -0.00369 -0.00979 -0.00165 0.01180 0.00204 47 20 C 1S 0.00293 -0.01427 0.00690 -0.00474 -0.00406 48 1PX -0.00101 0.00287 -0.01419 -0.01213 -0.00098 49 1PY -0.00078 0.01271 -0.02186 -0.00370 -0.01158 50 1PZ 0.00155 0.00164 -0.00438 -0.00306 -0.00903 51 21 H 1S 0.00175 0.01985 -0.02896 -0.00349 -0.00983 52 22 C 1S -0.00292 -0.01428 -0.00690 0.00474 0.00406 53 1PX 0.00101 0.00287 0.01419 0.01213 0.00098 54 1PY -0.00077 -0.01271 -0.02186 -0.00370 -0.01158 55 1PZ -0.00156 0.00164 0.00438 0.00306 0.00903 56 23 H 1S -0.00177 0.01984 0.02895 0.00349 0.00983 56 V Eigenvalues -- 0.23990 1 1 C 1S -0.21738 2 1PX 0.02920 3 1PY 0.17143 4 1PZ 0.06992 5 2 C 1S -0.21738 6 1PX 0.02920 7 1PY -0.17144 8 1PZ 0.06992 9 3 C 1S 0.02707 10 1PX -0.12054 11 1PY 0.00259 12 1PZ -0.17846 13 4 C 1S 0.02706 14 1PX -0.12053 15 1PY -0.00257 16 1PZ -0.17845 17 5 H 1S 0.26498 18 6 H 1S 0.26499 19 7 H 1S -0.01472 20 8 H 1S -0.01470 21 9 C 1S 0.31624 22 1PX 0.06470 23 1PY -0.18802 24 1PZ 0.08947 25 10 H 1S -0.23668 26 11 H 1S -0.30358 27 12 C 1S 0.31628 28 1PX 0.06474 29 1PY 0.18802 30 1PZ 0.08948 31 13 H 1S -0.30361 32 14 H 1S -0.23670 33 15 C 1S -0.02696 34 1PX -0.01301 35 1PY 0.00000 36 1PZ -0.03741 37 16 H 1S 0.01445 38 17 H 1S 0.07145 39 18 O 1S -0.00268 40 1PX -0.00288 41 1PY -0.00666 42 1PZ 0.01518 43 19 O 1S -0.00268 44 1PX -0.00289 45 1PY 0.00667 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H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.68402 47 20 C 1S 0.00000 1.13192 48 1PX 0.00000 0.00000 0.90474 49 1PY 0.00000 0.00000 0.00000 0.97694 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.97949 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 H 1S 0.82325 52 22 C 1S 0.00000 1.13192 53 1PX 0.00000 0.00000 0.90474 54 1PY 0.00000 0.00000 0.00000 0.97694 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.97949 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.82325 Gross orbital populations: 1 1 1 C 1S 1.10313 2 1PX 1.02338 3 1PY 1.00411 4 1PZ 1.07076 5 2 C 1S 1.10313 6 1PX 1.02338 7 1PY 1.00411 8 1PZ 1.07076 9 3 C 1S 1.12205 10 1PX 0.94919 11 1PY 1.04517 12 1PZ 0.96439 13 4 C 1S 1.12205 14 1PX 0.94919 15 1PY 1.04517 16 1PZ 0.96439 17 5 H 1S 0.85787 18 6 H 1S 0.85787 19 7 H 1S 0.87018 20 8 H 1S 0.87018 21 9 C 1S 1.08578 22 1PX 1.14045 23 1PY 0.99973 24 1PZ 1.03230 25 10 H 1S 0.86220 26 11 H 1S 0.85746 27 12 C 1S 1.08578 28 1PX 1.14045 29 1PY 0.99973 30 1PZ 1.03230 31 13 H 1S 0.85745 32 14 H 1S 0.86220 33 15 C 1S 1.12623 34 1PX 0.96801 35 1PY 0.68993 36 1PZ 1.00714 37 16 H 1S 0.87185 38 17 H 1S 0.87622 39 18 O 1S 1.85707 40 1PX 1.48807 41 1PY 1.39668 42 1PZ 1.68402 43 19 O 1S 1.85707 44 1PX 1.48807 45 1PY 1.39668 46 1PZ 1.68402 47 20 C 1S 1.13192 48 1PX 0.90474 49 1PY 0.97694 50 1PZ 0.97949 51 21 H 1S 0.82325 52 22 C 1S 1.13192 53 1PX 0.90474 54 1PY 0.97694 55 1PZ 0.97949 56 23 H 1S 0.82325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201374 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201371 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080796 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857866 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857866 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.870179 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870178 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.258254 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862204 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857456 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258255 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862204 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791315 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.871847 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.876217 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425837 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425837 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.993093 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.823253 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.993096 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.823253 Mulliken charges: 1 1 C -0.201374 2 C -0.201371 3 C -0.080797 4 C -0.080796 5 H 0.142134 6 H 0.142134 7 H 0.129821 8 H 0.129822 9 C -0.258254 10 H 0.137796 11 H 0.142544 12 C -0.258255 13 H 0.142547 14 H 0.137796 15 C 0.208685 16 H 0.128153 17 H 0.123783 18 O -0.425837 19 O -0.425837 20 C 0.006907 21 H 0.176747 22 C 0.006904 23 H 0.176747 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059240 2 C -0.059237 3 C 0.049024 4 C 0.049026 9 C 0.022087 12 C 0.022087 15 C 0.460621 18 O -0.425837 19 O -0.425837 20 C 0.183654 22 C 0.183652 APT charges: 1 1 C -0.201374 2 C -0.201371 3 C -0.080797 4 C -0.080796 5 H 0.142134 6 H 0.142134 7 H 0.129821 8 H 0.129822 9 C -0.258254 10 H 0.137796 11 H 0.142544 12 C -0.258255 13 H 0.142547 14 H 0.137796 15 C 0.208685 16 H 0.128153 17 H 0.123783 18 O -0.425837 19 O -0.425837 20 C 0.006907 21 H 0.176747 22 C 0.006904 23 H 0.176747 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059240 2 C -0.059237 3 C 0.049024 4 C 0.049026 9 C 0.022087 12 C 0.022087 15 C 0.460621 18 O -0.425837 19 O -0.425837 20 C 0.183654 22 C 0.183652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0679 Y= 0.0000 Z= 0.2347 Tot= 0.2443 N-N= 3.833648286150D+02 E-N=-6.904634977127D+02 KE=-3.754906819186D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169897 -1.024693 2 O -1.083890 -1.115494 3 O -1.061952 -0.869014 4 O -0.971861 -0.974435 5 O -0.947496 -0.964103 6 O -0.943818 -0.982712 7 O -0.870944 -0.804203 8 O -0.805742 -0.745587 9 O -0.783583 -0.807155 10 O -0.764682 -0.793702 11 O -0.657742 -0.622427 12 O -0.646371 -0.619384 13 O -0.624524 -0.617283 14 O -0.599626 -0.643697 15 O -0.572008 -0.472065 16 O -0.570925 -0.540385 17 O -0.558002 -0.580342 18 O -0.524324 -0.499592 19 O -0.503387 -0.527382 20 O -0.500863 -0.465161 21 O -0.492316 -0.516470 22 O -0.489804 -0.350450 23 O -0.474261 -0.404814 24 O -0.463245 -0.468008 25 O -0.433058 -0.424585 26 O -0.424105 -0.433302 27 O -0.422743 -0.444426 28 O -0.392720 -0.386261 29 O -0.308197 -0.376310 30 O -0.301897 -0.301093 31 V 0.011602 -0.282774 32 V 0.014579 -0.299756 33 V 0.058979 -0.187662 34 V 0.079002 -0.152301 35 V 0.086245 -0.259063 36 V 0.109594 -0.133739 37 V 0.150529 -0.219136 38 V 0.153200 -0.229132 39 V 0.158995 -0.146475 40 V 0.166129 -0.166939 41 V 0.177833 -0.273432 42 V 0.179295 -0.222141 43 V 0.184520 -0.186227 44 V 0.185228 -0.246042 45 V 0.194130 -0.229544 46 V 0.202624 -0.265678 47 V 0.207601 -0.260454 48 V 0.208744 -0.242835 49 V 0.213923 -0.269469 50 V 0.217959 -0.266528 51 V 0.223406 -0.252214 52 V 0.230723 -0.264173 53 V 0.234484 -0.249921 54 V 0.237108 -0.260401 55 V 0.239251 -0.215193 56 V 0.239902 -0.249481 Total kinetic energy from orbitals=-3.754906819186D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.515 0.000 83.841 10.166 0.000 46.268 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000095 -0.000000165 0.000000311 2 6 0.000000037 0.000001045 0.000002006 3 6 -0.000001084 -0.000000451 -0.000000904 4 6 0.000000482 0.000000478 -0.000000003 5 1 0.000000206 0.000000114 -0.000000179 6 1 0.000000477 -0.000000141 -0.000000345 7 1 0.000000238 -0.000000354 -0.000000041 8 1 -0.000000119 0.000000065 0.000000263 9 6 0.000000206 -0.000000941 -0.000000354 10 1 -0.000000088 0.000000102 0.000000202 11 1 0.000000306 0.000000057 -0.000000221 12 6 0.000000192 0.000000765 -0.000000052 13 1 -0.000000349 0.000000139 0.000000729 14 1 -0.000000352 -0.000000290 -0.000000427 15 6 -0.000000286 -0.000000595 -0.000000309 16 1 0.000000205 -0.000000007 -0.000000173 17 1 0.000000129 0.000000101 -0.000000228 18 8 -0.000000278 0.000000118 0.000001189 19 8 -0.000001061 0.000000033 -0.000000116 20 6 0.000000430 0.000001576 -0.000001176 21 1 -0.000000003 -0.000000204 0.000000164 22 6 0.000000169 -0.000001894 -0.000000912 23 1 0.000000640 0.000000448 0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000595 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 -2.040863 -0.708849 -0.680437 2 6 0 -2.040861 0.708865 -0.680427 3 6 0 -1.130366 1.358572 0.126980 4 6 0 -1.130374 -1.358565 0.126968 5 1 0 -2.629802 -1.245597 -1.417494 6 1 0 -2.629810 1.245625 -1.417467 7 1 0 -0.954782 2.429561 0.028881 8 1 0 -0.954781 -2.429551 0.028858 9 6 0 -0.722255 -0.770364 1.453069 10 1 0 -1.439219 -1.141409 2.216112 11 1 0 0.269332 -1.160884 1.757006 12 6 0 -0.722204 0.770360 1.453062 13 1 0 0.269435 1.160817 1.756919 14 1 0 -1.439081 1.141463 2.216158 15 6 0 2.342786 -0.000008 0.379162 16 1 0 3.384703 -0.000012 0.032296 17 1 0 2.199140 -0.000010 1.467215 18 8 0 1.677984 -1.165378 -0.178684 19 8 0 1.677994 1.165369 -0.178681 20 6 0 0.622351 -0.693246 -0.986743 21 1 0 0.332455 -1.423319 -1.718203 22 6 0 0.622359 0.693246 -0.986745 23 1 0 0.332457 1.423321 -1.718201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417714 0.000000 3 C 2.398991 1.379502 0.000000 4 C 1.379501 2.398987 2.717137 0.000000 5 H 1.085449 2.170263 3.378669 2.155553 0.000000 6 H 2.170263 1.085449 2.155552 3.378667 2.491222 7 H 3.395927 2.154873 1.089711 3.793461 4.290044 8 H 2.154875 3.395925 3.793459 1.089710 2.509855 9 C 2.508856 2.911812 2.541148 1.507012 3.479183 10 H 2.989830 3.489331 3.272578 2.122985 3.825106 11 H 3.388579 3.843701 3.311162 2.157610 4.299954 12 C 2.911828 2.508867 1.507011 2.541151 3.992881 13 H 3.843674 3.388567 2.157603 3.311116 4.926794 14 H 3.489421 2.989897 2.122995 3.272637 4.507693 15 C 4.565258 4.565259 3.737929 3.737929 5.431951 16 H 5.517899 5.517900 4.715990 4.715989 6.310914 17 H 4.805464 4.805463 3.837653 3.837655 5.761224 18 O 3.780212 4.194561 3.788216 2.831540 4.483091 19 O 4.194562 3.780216 2.831544 3.788218 5.089648 20 C 2.680816 3.025300 2.919306 2.180607 3.326730 21 H 2.687018 3.354969 3.644648 2.355572 2.982780 22 C 3.025301 2.680823 2.180616 2.919308 3.810670 23 H 3.354959 2.687016 2.355575 3.644641 3.998565 6 7 8 9 10 6 H 0.000000 7 H 2.509849 0.000000 8 H 4.290046 4.859111 0.000000 9 C 3.992863 3.510256 2.198942 0.000000 10 H 4.507586 4.215505 2.584197 1.110832 0.000000 11 H 4.926824 4.168473 2.468697 1.108209 1.769267 12 C 3.479191 2.198939 3.510253 1.540724 2.179729 13 H 4.299946 2.468711 4.168409 2.192084 2.903549 14 H 3.825168 2.584168 4.215562 2.179731 2.282871 15 C 5.431960 4.110895 4.110880 3.337843 4.356690 16 H 6.310926 4.973326 4.973308 4.413518 5.416831 17 H 5.761228 4.233066 4.233055 3.021290 3.886038 18 O 5.089657 4.460732 2.927910 2.929129 3.930977 19 O 4.483103 2.927930 4.460720 3.488676 4.557771 20 C 3.810682 3.642906 2.556080 2.786861 3.835258 21 H 3.998590 4.421987 2.392007 3.405250 4.324019 22 C 3.326747 2.556102 3.642894 3.146877 4.227808 23 H 2.982791 2.392028 4.421969 3.997702 5.019511 11 12 13 14 15 11 H 0.000000 12 C 2.192083 0.000000 13 H 2.321700 1.108212 0.000000 14 H 2.903497 1.110831 1.769266 0.000000 15 C 2.746871 3.337797 2.746728 4.356607 0.000000 16 H 3.745368 4.413471 3.745229 5.416743 1.098138 17 H 2.270631 3.021245 2.270509 3.885940 1.097494 18 O 2.393996 3.488635 3.337926 4.557727 1.453011 19 O 3.338063 2.929089 2.393868 3.930901 1.453011 20 C 2.805614 3.146842 3.330132 4.227793 2.303513 21 H 3.485676 3.997681 4.331074 5.019526 3.235148 22 C 3.330255 2.786835 2.805507 3.835234 2.303513 23 H 4.331185 3.405227 3.485590 4.323999 3.235153 16 17 18 19 20 16 H 0.000000 17 H 1.861330 0.000000 18 O 2.077373 2.082947 0.000000 19 O 2.077373 2.082948 2.330747 0.000000 20 C 3.024831 2.998124 1.410756 2.285125 0.000000 21 H 3.795558 3.956919 2.060849 3.298774 1.073350 22 C 3.024830 2.998127 2.285125 1.410757 1.386492 23 H 3.795566 3.956924 3.298775 2.060857 2.258079 21 22 23 21 H 0.000000 22 C 2.258080 0.000000 23 H 2.846640 1.073349 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): 1.8962781 1.0946021 1.0204527 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 383.2021114514 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.chk" B after Tr= -0.037073 0.000000 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) = -0.643690339331E-02 A.U. after 15 cycles NFock= 14 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=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=7.88D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=5.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.60D-06 Max=1.80D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=3.83D-07 Max=3.95D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=9.17D-08 Max=1.13D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.71D-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 0.000568655 -0.002796713 0.001062273 2 6 0.000568751 0.002797600 0.001064062 3 6 -0.010245054 0.003166534 0.005033989 4 6 -0.010243678 -0.003166584 0.005034858 5 1 0.000440294 0.000172039 -0.000420591 6 1 0.000440519 -0.000172052 -0.000420735 7 1 -0.000150604 0.000058770 0.000151945 8 1 -0.000150935 -0.000059040 0.000152234 9 6 0.000095310 0.000040594 -0.000512419 10 1 0.000172778 0.000069989 0.000183448 11 1 0.000033622 -0.000033749 -0.000282642 12 6 0.000095285 -0.000040753 -0.000512290 13 1 0.000032944 0.000033953 -0.000281722 14 1 0.000172519 -0.000070171 0.000182778 15 6 0.000789461 -0.000000579 0.000483239 16 1 0.000051380 -0.000000008 0.000033252 17 1 0.000029993 0.000000100 0.000027639 18 8 0.000372183 -0.000287332 0.000626182 19 8 0.000371471 0.000287482 0.000624892 20 6 0.009023833 0.002870355 -0.007082581 21 1 -0.000746396 -0.000110808 0.000967002 22 6 0.009023414 -0.002870670 -0.007082230 23 1 -0.000745742 0.000111044 0.000967418 ------------------------------------------------------------------- Cartesian Forces: Max 0.010245054 RMS 0.002913459 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 = 0.000020125 at pt 18 Maximum DWI gradient std dev = 0.028893424 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 0.25763 # 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 -2.039728 -0.713471 -0.678511 2 6 0 -2.039726 0.713488 -0.678500 3 6 0 -1.146744 1.363248 0.134535 4 6 0 -1.146752 -1.363241 0.134523 5 1 0 -2.622359 -1.243023 -1.425685 6 1 0 -2.622365 1.243051 -1.425660 7 1 0 -0.958426 2.431568 0.032120 8 1 0 -0.958430 -2.431559 0.032101 9 6 0 -0.722199 -0.770310 1.452397 10 1 0 -1.435752 -1.140150 2.220126 11 1 0 0.270300 -1.161302 1.751744 12 6 0 -0.722150 0.770306 1.452391 13 1 0 0.270393 1.161240 1.751671 14 1 0 -1.435627 1.140200 2.220163 15 6 0 2.344035 -0.000009 0.379893 16 1 0 3.385863 -0.000012 0.032938 17 1 0 2.199768 -0.000009 1.467777 18 8 0 1.678565 -1.165751 -0.177927 19 8 0 1.678575 1.165742 -0.177926 20 6 0 0.636573 -0.687972 -0.997602 21 1 0 0.318188 -1.428977 -1.704567 22 6 0 0.636581 0.687972 -0.997604 23 1 0 0.318195 1.428983 -1.704562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426958 0.000000 3 C 2.402338 1.371361 0.000000 4 C 1.371362 2.402335 2.726489 0.000000 5 H 1.085428 2.173863 3.377037 2.150842 0.000000 6 H 2.173862 1.085428 2.150841 3.377036 2.486074 7 H 3.400806 2.150812 1.089615 3.800859 4.289113 8 H 2.150815 3.400805 3.800858 1.089614 2.511259 9 C 2.505970 2.911744 2.543437 1.506188 3.481009 10 H 2.991478 3.493249 3.271119 2.117316 3.835435 11 H 3.382738 3.841502 3.316132 2.159680 4.297698 12 C 2.911760 2.505978 1.506188 2.543439 3.993446 13 H 3.841482 3.382730 2.159678 3.316093 4.923829 14 H 3.493329 2.991532 2.117321 3.271171 4.514454 15 C 4.565810 4.565812 3.755557 3.755556 5.428653 16 H 5.518353 5.518355 4.734272 4.734270 6.306457 17 H 4.805092 4.805090 3.851642 3.851644 5.759351 18 O 3.779000 4.196165 3.804713 2.849393 4.478930 19 O 4.196164 3.779004 2.849397 3.804714 5.084986 20 C 2.695377 3.037843 2.944394 2.217644 3.333463 21 H 2.669177 3.347048 3.650321 2.352153 2.959590 22 C 3.037842 2.695384 2.217652 2.944395 3.812176 23 H 3.347042 2.669182 2.352158 3.650318 3.982995 6 7 8 9 10 6 H 0.000000 7 H 2.511253 0.000000 8 H 4.289116 4.863128 0.000000 9 C 3.993428 3.510700 2.198362 0.000000 10 H 4.514361 4.215730 2.585155 1.111462 0.000000 11 H 4.923852 4.168404 2.465868 1.107943 1.769306 12 C 3.481017 2.198360 3.510697 1.540616 2.179103 13 H 4.297694 2.465884 4.168349 2.192189 2.902891 14 H 3.835486 2.585128 4.215780 2.179104 2.280350 15 C 5.428660 4.115794 4.115784 3.338477 4.355821 16 H 6.306467 4.978497 4.978484 4.414114 5.415873 17 H 5.759353 4.236493 4.236487 3.021837 3.883679 18 O 5.084994 4.465260 2.932597 2.928822 3.930685 19 O 4.478940 2.932611 4.465252 3.488548 4.557063 20 C 3.812186 3.651832 2.577678 2.802774 3.853930 21 H 3.983012 4.421497 2.377171 3.388610 4.308474 22 C 3.333478 2.577694 3.651825 3.158382 4.241507 23 H 2.959604 2.377185 4.421488 3.985688 5.007989 11 12 13 14 15 11 H 0.000000 12 C 2.192186 0.000000 13 H 2.322542 1.107944 0.000000 14 H 2.902846 1.111461 1.769302 0.000000 15 C 2.744258 3.338433 2.744134 4.355745 0.000000 16 H 3.742943 4.414070 3.742821 5.415792 1.098082 17 H 2.269821 3.021793 2.269711 3.883589 1.097408 18 O 2.388903 3.488508 3.334844 4.557021 1.453606 19 O 3.334965 2.928785 2.388795 3.930615 1.453607 20 C 2.813734 3.158349 3.333493 4.241490 2.299177 21 H 3.466991 3.985666 4.319386 5.007999 3.238978 22 C 3.333599 2.802749 2.813643 3.853904 2.299177 23 H 4.319481 3.388588 3.466918 4.308452 3.238981 16 17 18 19 20 16 H 0.000000 17 H 1.861608 0.000000 18 O 2.078047 2.083015 0.000000 19 O 2.078047 2.083016 2.331493 0.000000 20 C 3.015609 2.999161 1.409215 2.279011 0.000000 21 H 3.804142 3.955510 2.061684 3.303612 1.072501 22 C 3.015608 2.999162 2.279011 1.409215 1.375944 23 H 3.804145 3.955511 3.303613 2.061685 2.254474 21 22 23 21 H 0.000000 22 C 2.254472 0.000000 23 H 2.857960 1.072500 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): 1.8911355 1.0906826 1.0170972 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 382.9621201565 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.chk" B after Tr= -0.000119 0.000000 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) = -0.888126622772E-02 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.06D-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=8.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.00D-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 0.000610762 -0.003795542 0.001496362 2 6 0.000610497 0.003795790 0.001496521 3 6 -0.015964758 0.005024113 0.008029455 4 6 -0.015965404 -0.005024032 0.008029447 5 1 0.000636296 0.000238559 -0.000659723 6 1 0.000636280 -0.000238527 -0.000659697 7 1 -0.000410756 0.000190094 0.000337929 8 1 -0.000410825 -0.000190111 0.000337952 9 6 -0.000122660 0.000017123 -0.000602160 10 1 0.000337080 0.000125606 0.000385439 11 1 0.000076424 -0.000038177 -0.000502219 12 6 -0.000124121 -0.000017064 -0.000602053 13 1 0.000076145 0.000038358 -0.000501937 14 1 0.000336661 -0.000125761 0.000385260 15 6 0.001361469 -0.000000031 0.000797967 16 1 0.000100616 -0.000000011 0.000057608 17 1 0.000061371 0.000000013 0.000048520 18 8 0.000947338 -0.000489053 0.001054866 19 8 0.000947581 0.000488784 0.001054478 20 6 0.014170881 0.004023457 -0.011228979 21 1 -0.001040759 -0.000272382 0.001236837 22 6 0.014170612 -0.004023600 -0.011228699 23 1 -0.001040729 0.000272396 0.001236824 ------------------------------------------------------------------- Cartesian Forces: Max 0.015965404 RMS 0.004546139 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 = 0.000016894 at pt 45 Maximum DWI gradient std dev = 0.018687337 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 0.51523 # 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 -2.039163 -0.717211 -0.677001 2 6 0 -2.039161 0.717228 -0.676989 3 6 0 -1.162927 1.368281 0.142629 4 6 0 -1.162936 -1.368274 0.142618 5 1 0 -2.615178 -1.240477 -1.433729 6 1 0 -2.615185 1.240506 -1.433703 7 1 0 -0.964556 2.434353 0.036792 8 1 0 -0.964561 -2.434344 0.036773 9 6 0 -0.722464 -0.770310 1.451908 10 1 0 -1.431350 -1.138622 2.225470 11 1 0 0.271460 -1.161646 1.745394 12 6 0 -0.722417 0.770306 1.451902 13 1 0 0.271549 1.161586 1.745324 14 1 0 -1.431229 1.138670 2.225506 15 6 0 2.345466 -0.000009 0.380710 16 1 0 3.387217 -0.000012 0.033667 17 1 0 2.200592 -0.000009 1.468418 18 8 0 1.679434 -1.166132 -0.177102 19 8 0 1.679444 1.166123 -0.177100 20 6 0 0.650962 -0.683864 -1.008941 21 1 0 0.305975 -1.433913 -1.692367 22 6 0 0.650969 0.683864 -1.008942 23 1 0 0.305983 1.433918 -1.692362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434439 0.000000 3 C 2.406005 1.365076 0.000000 4 C 1.365076 2.406002 2.736555 0.000000 5 H 1.085467 2.176478 3.376323 2.147140 0.000000 6 H 2.176478 1.085467 2.147138 3.376322 2.480983 7 H 3.405383 2.147738 1.089524 3.809269 4.288515 8 H 2.147740 3.405383 3.809267 1.089523 2.512416 9 C 2.503751 2.911815 2.545936 1.505264 3.482862 10 H 2.995223 3.498269 3.270297 2.112596 3.847280 11 H 3.377054 3.838890 3.320670 2.160805 4.294848 12 C 2.911830 2.503759 1.505263 2.545939 3.994078 13 H 3.838870 3.377046 2.160804 3.320633 4.920313 14 H 3.498346 2.995275 2.112601 3.270347 4.522397 15 C 4.567067 4.567068 3.773291 3.773291 5.425766 16 H 5.519513 5.519515 4.752674 4.752673 6.302440 17 H 4.805488 4.805487 3.865642 3.865645 5.757851 18 O 3.778808 4.198201 3.821583 2.867429 4.475303 19 O 4.198200 3.778813 2.867433 3.821585 5.080809 20 C 2.710732 3.051232 2.971129 2.254935 3.340349 21 H 2.654111 3.340369 3.657483 2.351420 2.938954 22 C 3.051230 2.710739 2.254942 2.971130 3.814610 23 H 3.340363 2.654115 2.351425 3.657479 3.968937 6 7 8 9 10 6 H 0.000000 7 H 2.512409 0.000000 8 H 4.288518 4.868698 0.000000 9 C 3.994061 3.511557 2.197778 0.000000 10 H 4.522307 4.215965 2.585960 1.112012 0.000000 11 H 4.920336 4.168725 2.463107 1.107774 1.769341 12 C 3.482869 2.197776 3.511553 1.540616 2.178302 13 H 4.294843 2.463123 4.168672 2.192345 2.901959 14 H 3.847328 2.585932 4.216012 2.178303 2.277292 15 C 5.425774 4.123184 4.123174 3.339615 4.354759 16 H 6.302451 4.986389 4.986377 4.415229 5.414705 17 H 5.757854 4.241914 4.241908 3.022895 3.880795 18 O 5.080818 4.472128 2.940207 2.929073 3.930660 19 O 4.475313 2.940221 4.472121 3.488926 4.556450 20 C 3.814621 3.664251 2.601464 2.819495 3.873532 21 H 3.968955 4.423542 2.367499 3.374096 4.295922 22 C 3.340364 2.601479 3.664243 3.171234 4.256634 23 H 2.938968 2.367512 4.423533 3.975269 4.998570 11 12 13 14 15 11 H 0.000000 12 C 2.192343 0.000000 13 H 2.323232 1.107775 0.000000 14 H 2.901915 1.112012 1.769337 0.000000 15 C 2.741033 3.339572 2.740913 4.354685 0.000000 16 H 3.739965 4.415186 3.739848 5.414626 1.098036 17 H 2.268846 3.022852 2.268740 3.880707 1.097314 18 O 2.382939 3.488887 3.331086 4.556409 1.454165 19 O 3.331202 2.929036 2.382835 3.930592 1.454166 20 C 2.821109 3.171202 3.337006 4.256618 2.295677 21 H 3.448699 3.975248 4.307612 4.998579 3.242415 22 C 3.337109 2.819470 2.821021 3.873506 2.295677 23 H 4.307704 3.374075 3.448628 4.295901 3.242417 16 17 18 19 20 16 H 0.000000 17 H 1.861878 0.000000 18 O 2.078649 2.083071 0.000000 19 O 2.078649 2.083071 2.332255 0.000000 20 C 3.006955 3.001052 1.407940 2.274244 0.000000 21 H 3.811734 3.954265 2.062553 3.307966 1.071756 22 C 3.006954 3.001054 2.274244 1.407940 1.367728 23 H 3.811737 3.954266 3.307967 2.062554 2.251905 21 22 23 21 H 0.000000 22 C 2.251904 0.000000 23 H 2.867832 1.071756 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): 1.8852435 1.0862888 1.0133907 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 382.6725926733 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.120602515254E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-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=1.38D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.42D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.49D-08 Max=8.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.62D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.00D-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 0.000177947 -0.003601903 0.001364573 2 6 0.000177794 0.003602194 0.001364722 3 6 -0.018429978 0.006096605 0.009779324 4 6 -0.018430603 -0.006096621 0.009779373 5 1 0.000696136 0.000259644 -0.000747723 6 1 0.000696089 -0.000259602 -0.000747696 7 1 -0.000744737 0.000312122 0.000542673 8 1 -0.000744798 -0.000312111 0.000542682 9 6 -0.000540940 -0.000043679 -0.000436451 10 1 0.000490433 0.000167608 0.000583401 11 1 0.000110887 -0.000029014 -0.000687565 12 6 -0.000542395 0.000043734 -0.000436380 13 1 0.000110582 0.000029185 -0.000687335 14 1 0.000490070 -0.000167764 0.000583208 15 6 0.001787530 -0.000000025 0.001011365 16 1 0.000140025 -0.000000014 0.000076318 17 1 0.000091748 0.000000008 0.000064567 18 8 0.001590971 -0.000575857 0.001315311 19 8 0.001591284 0.000575641 0.001314997 20 6 0.016635292 0.003581158 -0.013492625 21 1 -0.000994171 -0.000300239 0.001202815 22 6 0.016634966 -0.003581295 -0.013492364 23 1 -0.000994132 0.000300224 0.001202811 ------------------------------------------------------------------- Cartesian Forces: Max 0.018430603 RMS 0.005307453 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 = 0.000011142 at pt 45 Maximum DWI gradient std dev = 0.010329688 at pt 47 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.77284 # 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 -2.039097 -0.720163 -0.675862 2 6 0 -2.039096 0.720181 -0.675850 3 6 0 -1.178905 1.373522 0.151118 4 6 0 -1.178914 -1.373515 0.151106 5 1 0 -2.608415 -1.238044 -1.441433 6 1 0 -2.608422 1.238074 -1.441407 7 1 0 -0.973577 2.437953 0.043078 8 1 0 -0.973582 -2.437944 0.043059 9 6 0 -0.723092 -0.770363 1.451658 10 1 0 -1.425921 -1.136915 2.232203 11 1 0 0.272814 -1.161840 1.737909 12 6 0 -0.723046 0.770359 1.451651 13 1 0 0.272900 1.161782 1.737841 14 1 0 -1.425802 1.136962 2.232236 15 6 0 2.347085 -0.000009 0.381603 16 1 0 3.388796 -0.000013 0.034516 17 1 0 2.201624 -0.000009 1.469134 18 8 0 1.680626 -1.166504 -0.176234 19 8 0 1.680637 1.166495 -0.176233 20 6 0 0.665423 -0.680831 -1.020659 21 1 0 0.296371 -1.438055 -1.682193 22 6 0 0.665429 0.680831 -1.020660 23 1 0 0.296379 1.438060 -1.682188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440344 0.000000 3 C 2.409844 1.360390 0.000000 4 C 1.360390 2.409841 2.747037 0.000000 5 H 1.085551 2.178276 3.376388 2.144296 0.000000 6 H 2.178275 1.085552 2.144295 3.376387 2.476118 7 H 3.409678 2.145444 1.089424 3.818524 4.288289 8 H 2.145447 3.409678 3.818522 1.089424 2.513196 9 C 2.502145 2.912023 2.548610 1.504327 3.484701 10 H 3.001085 3.504506 3.270203 2.109017 3.860585 11 H 3.371395 3.835774 3.324673 2.161079 4.291329 12 C 2.912037 2.502153 1.504327 2.548613 3.994776 13 H 3.835754 3.371386 2.161079 3.324638 4.916190 14 H 3.504580 3.001134 2.109022 3.270252 4.531564 15 C 4.568966 4.568968 3.791084 3.791084 5.423391 16 H 5.521348 5.521351 4.771172 4.771172 6.299023 17 H 4.806594 4.806593 3.879655 3.879659 5.756787 18 O 3.779576 4.200659 3.838726 2.885650 4.472328 19 O 4.200658 3.779580 2.885654 3.838728 5.077253 20 C 2.726694 3.065314 2.999162 2.292253 3.347469 21 H 2.642439 3.335433 3.666393 2.354064 2.921600 22 C 3.065312 2.726702 2.292259 2.999163 3.818009 23 H 3.335426 2.642444 2.354068 3.666390 3.956934 6 7 8 9 10 6 H 0.000000 7 H 2.513190 0.000000 8 H 4.288292 4.875897 0.000000 9 C 3.994760 3.512852 2.197208 0.000000 10 H 4.531478 4.216226 2.586433 1.112465 0.000000 11 H 4.916214 4.169466 2.460581 1.107711 1.769364 12 C 3.484707 2.197206 3.512849 1.540722 2.177381 13 H 4.291323 2.460597 4.169416 2.192507 2.900758 14 H 3.860630 2.586407 4.216272 2.177382 2.273877 15 C 5.423400 4.133407 4.133397 3.341325 4.353487 16 H 6.299034 4.997404 4.997392 4.416940 5.413305 17 H 5.756790 4.249611 4.249606 3.024519 3.877359 18 O 5.077262 4.481630 2.951181 2.929987 3.930913 19 O 4.472338 2.951195 4.481623 3.489894 4.555981 20 C 3.818021 3.680308 2.627789 2.836959 3.893949 21 H 3.956952 4.428630 2.364117 3.362460 4.287128 22 C 3.347484 2.627804 3.680301 3.185327 4.273062 23 H 2.921615 2.364131 4.428621 3.967045 4.991920 11 12 13 14 15 11 H 0.000000 12 C 2.192504 0.000000 13 H 2.323622 1.107712 0.000000 14 H 2.900715 1.112465 1.769360 0.000000 15 C 2.737155 3.341283 2.737039 4.353416 0.000000 16 H 3.736407 4.416898 3.736294 5.413229 1.098012 17 H 2.267686 3.024478 2.267584 3.877273 1.097216 18 O 2.376110 3.489856 3.326604 4.555940 1.454669 19 O 3.326717 2.929952 2.376010 3.930847 1.454670 20 C 2.827579 3.185296 3.340451 4.273046 2.292999 21 H 3.431318 3.967024 4.296083 4.991928 3.245406 22 C 3.340551 2.836935 2.827493 3.893923 2.293000 23 H 4.296173 3.362439 3.431250 4.287107 3.245408 16 17 18 19 20 16 H 0.000000 17 H 1.862124 0.000000 18 O 2.079174 2.083120 0.000000 19 O 2.079174 2.083120 2.332999 0.000000 20 C 2.998945 3.003748 1.406972 2.270755 0.000000 21 H 3.818134 3.953331 2.063447 3.311765 1.071081 22 C 2.998945 3.003749 2.270755 1.406972 1.361662 23 H 3.818137 3.953332 3.311766 2.063448 2.250226 21 22 23 21 H 0.000000 22 C 2.250225 0.000000 23 H 2.876116 1.071081 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): 1.8786920 1.0814336 1.0093657 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 382.3349811275 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.155405859218E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=5.82D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.27D-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 -0.000275898 -0.002986360 0.001090854 2 6 -0.000276011 0.002986654 0.001090964 3 6 -0.019085663 0.006443163 0.010521337 4 6 -0.019086286 -0.006443167 0.010521413 5 1 0.000676323 0.000252752 -0.000740671 6 1 0.000676263 -0.000252707 -0.000740650 7 1 -0.001074593 0.000410241 0.000728283 8 1 -0.001074640 -0.000410241 0.000728272 9 6 -0.001005054 -0.000106207 -0.000141163 10 1 0.000617133 0.000185931 0.000739887 11 1 0.000131846 -0.000010314 -0.000827675 12 6 -0.001006500 0.000106250 -0.000141134 13 1 0.000131549 0.000010475 -0.000827484 14 1 0.000616802 -0.000186088 0.000739704 15 6 0.002082950 -0.000000039 0.001132976 16 1 0.000170812 -0.000000012 0.000093843 17 1 0.000115768 0.000000005 0.000074917 18 8 0.002177062 -0.000568089 0.001401391 19 8 0.002177370 0.000567903 0.001401092 20 6 0.017428316 0.002740219 -0.014423856 21 1 -0.000772803 -0.000268784 0.001000650 22 6 0.017428032 -0.002740360 -0.014423593 23 1 -0.000772777 0.000268775 0.001000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.019086286 RMS 0.005551173 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 = 0.007207556 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 1.03047 # 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 -2.039404 -0.722470 -0.675005 2 6 0 -2.039403 0.722487 -0.674993 3 6 0 -1.194700 1.378775 0.159828 4 6 0 -1.194709 -1.378768 0.159816 5 1 0 -2.602161 -1.235769 -1.448641 6 1 0 -2.602169 1.235799 -1.448614 7 1 0 -0.985534 2.442274 0.050954 8 1 0 -0.985540 -2.442265 0.050935 9 6 0 -0.724089 -0.770460 1.451670 10 1 0 -1.419509 -1.135178 2.240159 11 1 0 0.274310 -1.161843 1.729358 12 6 0 -0.724044 0.770456 1.451663 13 1 0 0.274393 1.161786 1.729292 14 1 0 -1.419393 1.135223 2.240191 15 6 0 2.348885 -0.000009 0.382557 16 1 0 3.390611 -0.000013 0.035523 17 1 0 2.202838 -0.000009 1.469911 18 8 0 1.682133 -1.166842 -0.175373 19 8 0 1.682144 1.166833 -0.175372 20 6 0 0.679872 -0.678632 -1.032607 21 1 0 0.289579 -1.441415 -1.674307 22 6 0 0.679879 0.678632 -1.032607 23 1 0 0.289587 1.441420 -1.674303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444957 0.000000 3 C 2.413649 1.356895 0.000000 4 C 1.356895 2.413646 2.757543 0.000000 5 H 1.085672 2.179449 3.376975 2.142079 0.000000 6 H 2.179448 1.085673 2.142078 3.376974 2.471569 7 H 3.413688 2.143667 1.089328 3.828312 4.288388 8 H 2.143669 3.413687 3.828310 1.089327 2.513528 9 C 2.501020 2.912325 2.551381 1.503465 3.486469 10 H 3.008784 3.511880 3.270822 2.106584 3.875052 11 H 3.365603 3.832085 3.328086 2.160680 4.287100 12 C 2.912339 2.501027 1.503465 2.551384 3.995501 13 H 3.832065 3.365594 2.160679 3.328052 4.911425 14 H 3.511951 3.008830 2.106589 3.270870 4.541808 15 C 4.571375 4.571376 3.808890 3.808891 5.421553 16 H 5.523755 5.523758 4.789737 4.789737 6.296281 17 H 4.808246 4.808245 3.893665 3.893668 5.756133 18 O 3.781129 4.203453 3.855995 2.904047 4.470027 19 O 4.203453 3.781134 2.904050 3.855997 5.074345 20 C 2.743040 3.079851 3.028010 2.329403 3.354881 21 H 2.634321 3.332455 3.677037 2.360306 2.907813 22 C 3.079849 2.743047 2.329409 3.028011 3.822277 23 H 3.332448 2.634327 2.360310 3.677035 3.947210 6 7 8 9 10 6 H 0.000000 7 H 2.513522 0.000000 8 H 4.288391 4.884540 0.000000 9 C 3.995486 3.514544 2.196668 0.000000 10 H 4.541725 4.216529 2.586409 1.112809 0.000000 11 H 4.911449 4.170601 2.458416 1.107742 1.769364 12 C 3.486475 2.196666 3.514541 1.540916 2.176428 13 H 4.287094 2.458432 4.170552 2.192628 2.899368 14 H 3.875094 2.586383 4.216574 2.176429 2.270401 15 C 5.421562 4.146451 4.146442 3.343616 4.352021 16 H 6.296293 5.011552 5.011540 4.419256 5.411680 17 H 5.756136 4.259566 4.259562 3.026686 3.873407 18 O 5.074354 4.493707 2.965535 2.931603 3.931410 19 O 4.470037 2.965549 4.493700 3.491465 4.555688 20 C 3.822290 3.699695 2.656702 2.855026 3.914950 21 H 3.947229 4.436832 2.367296 3.354018 4.282267 22 C 3.354897 2.656717 3.699687 3.200411 4.290494 23 H 2.907828 2.367310 4.436823 3.961269 4.988274 11 12 13 14 15 11 H 0.000000 12 C 2.192625 0.000000 13 H 2.323629 1.107742 0.000000 14 H 2.899326 1.112808 1.769360 0.000000 15 C 2.732690 3.343575 2.732577 4.351951 0.000000 16 H 3.732327 4.419215 3.732218 5.411605 1.098011 17 H 2.266361 3.026646 2.266262 3.873324 1.097119 18 O 2.368543 3.491427 3.321445 4.555647 1.455110 19 O 3.321554 2.931569 2.368445 3.931345 1.455111 20 C 2.833095 3.200381 3.343597 4.290477 2.291030 21 H 3.415162 3.961249 4.285017 4.988281 3.247935 22 C 3.343694 2.855001 2.833010 3.914924 2.291031 23 H 4.285104 3.353998 3.415096 4.282246 3.247937 16 17 18 19 20 16 H 0.000000 17 H 1.862331 0.000000 18 O 2.079631 2.083170 0.000000 19 O 2.079632 2.083170 2.333675 0.000000 20 C 2.991577 3.007083 1.406316 2.268290 0.000000 21 H 3.823292 3.952761 2.064316 3.314966 1.070489 22 C 2.991577 3.007084 2.268290 1.406317 1.357264 23 H 3.823295 3.952762 3.314967 2.064317 2.249158 21 22 23 21 H 0.000000 22 C 2.249158 0.000000 23 H 2.882834 1.070489 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): 1.8716907 1.0761806 1.0050938 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 381.9581051777 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.190762862038E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=7.66D-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 -0.000616026 -0.002323217 0.000825085 2 6 -0.000616125 0.002323512 0.000825138 3 6 -0.018772775 0.006274201 0.010586940 4 6 -0.018773336 -0.006274191 0.010587010 5 1 0.000613375 0.000230486 -0.000680178 6 1 0.000613319 -0.000230445 -0.000680159 7 1 -0.001358120 0.000475202 0.000878361 8 1 -0.001358167 -0.000475200 0.000878345 9 6 -0.001433814 -0.000152121 0.000189226 10 1 0.000709739 0.000180571 0.000842151 11 1 0.000138747 0.000012480 -0.000922628 12 6 -0.001435218 0.000152145 0.000189230 13 1 0.000138458 -0.000012327 -0.000922461 14 1 0.000709435 -0.000180727 0.000841977 15 6 0.002273787 -0.000000042 0.001183701 16 1 0.000194236 -0.000000012 0.000110988 17 1 0.000131023 0.000000003 0.000080041 18 8 0.002650869 -0.000487979 0.001335909 19 8 0.002651179 0.000487816 0.001335641 20 6 0.017259934 0.001950835 -0.014474994 21 1 -0.000490118 -0.000214992 0.000732720 22 6 0.017259691 -0.001950977 -0.014474753 23 1 -0.000490093 0.000214980 0.000732710 ------------------------------------------------------------------- Cartesian Forces: Max 0.018773336 RMS 0.005497633 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 = 0.005232313 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.28811 # 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 -2.039978 -0.724265 -0.674357 2 6 0 -2.039977 0.724283 -0.674345 3 6 0 -1.210339 1.383881 0.168633 4 6 0 -1.210349 -1.383874 0.168622 5 1 0 -2.596492 -1.233684 -1.455242 6 1 0 -2.596501 1.233715 -1.455216 7 1 0 -1.000327 2.447183 0.060340 8 1 0 -1.000333 -2.447174 0.060321 9 6 0 -0.725447 -0.770587 1.451953 10 1 0 -1.412214 -1.133557 2.249112 11 1 0 0.275877 -1.161632 1.719849 12 6 0 -0.725403 0.770583 1.451946 13 1 0 0.275957 1.161577 1.719784 14 1 0 -1.412102 1.133601 2.249142 15 6 0 2.350856 -0.000009 0.383556 16 1 0 3.392669 -0.000013 0.036725 17 1 0 2.204189 -0.000009 1.470732 18 8 0 1.683940 -1.167122 -0.174572 19 8 0 1.683950 1.167112 -0.174571 20 6 0 0.694264 -0.677045 -1.044647 21 1 0 0.285599 -1.444049 -1.668792 22 6 0 0.694270 0.677045 -1.044647 23 1 0 0.285607 1.444054 -1.668787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448548 0.000000 3 C 2.417274 1.354246 0.000000 4 C 1.354246 2.417272 2.767756 0.000000 5 H 1.085817 2.180171 3.377875 2.140300 0.000000 6 H 2.180171 1.085817 2.140299 3.377875 2.467399 7 H 3.417417 2.142200 1.089240 3.838338 4.288767 8 H 2.142202 3.417417 3.838336 1.089240 2.513407 9 C 2.500266 2.912691 2.554166 1.502727 3.488130 10 H 3.017992 3.520264 3.272100 2.105195 3.890344 11 H 3.359568 3.827796 3.330878 2.159760 4.282161 12 C 2.912704 2.500273 1.502727 2.554169 3.996224 13 H 3.827776 3.359558 2.159760 3.330846 4.906020 14 H 3.520332 3.018036 2.105199 3.272147 4.552942 15 C 4.574184 4.574186 3.826677 3.826678 5.420276 16 H 5.526648 5.526651 4.808352 4.808352 6.294281 17 H 4.810292 4.810291 3.907635 3.907639 5.755851 18 O 3.783315 4.206512 3.873275 2.922614 4.468405 19 O 4.206511 3.783320 2.922617 3.873278 5.072093 20 C 2.759606 3.094660 3.057283 2.366258 3.362664 21 H 2.629695 3.331500 3.689329 2.370142 2.897638 22 C 3.094657 2.759613 2.366264 3.057284 3.827348 23 H 3.331493 2.629701 2.370146 3.689327 3.939845 6 7 8 9 10 6 H 0.000000 7 H 2.513401 0.000000 8 H 4.288770 4.894358 0.000000 9 C 3.996211 3.516560 2.196166 0.000000 10 H 4.552862 4.216880 2.585738 1.113040 0.000000 11 H 4.906045 4.172076 2.456698 1.107851 1.769339 12 C 3.488135 2.196164 3.516557 1.541171 2.175531 13 H 4.282154 2.456713 4.172029 2.192671 2.897888 14 H 3.890384 2.585712 4.216923 2.175531 2.267158 15 C 5.420286 4.162169 4.162160 3.346477 4.350394 16 H 6.294293 5.028692 5.028681 4.422165 5.409851 17 H 5.755855 4.271636 4.271632 3.029342 3.869002 18 O 5.072104 4.508179 2.983125 2.933934 3.932116 19 O 4.468417 2.983138 4.508172 3.493631 4.555606 20 C 3.827362 3.722021 2.688116 2.873559 3.936305 21 H 3.939864 4.448055 2.376912 3.348852 4.281231 22 C 3.362680 2.688131 3.722014 3.216248 4.308643 23 H 2.897654 2.376926 4.448046 3.958015 4.987645 11 12 13 14 15 11 H 0.000000 12 C 2.192668 0.000000 13 H 2.323210 1.107852 0.000000 14 H 2.897847 1.113039 1.769335 0.000000 15 C 2.727744 3.346437 2.727635 4.350325 0.000000 16 H 3.727822 4.422125 3.727717 5.409777 1.098028 17 H 2.264909 3.029303 2.264815 3.868921 1.097025 18 O 2.360402 3.493594 3.315696 4.555566 1.455485 19 O 3.315802 2.933902 2.360308 3.932053 1.455486 20 C 2.837658 3.216218 3.346280 4.308626 2.289638 21 H 3.400403 3.957995 4.274556 4.987651 3.250027 22 C 3.346375 2.873534 2.837576 3.936278 2.289638 23 H 4.274640 3.348833 3.400338 4.281210 3.250028 16 17 18 19 20 16 H 0.000000 17 H 1.862488 0.000000 18 O 2.080035 2.083228 0.000000 19 O 2.080035 2.083228 2.334233 0.000000 20 C 2.984817 3.010877 1.405939 2.266589 0.000000 21 H 3.827260 3.952575 2.065125 3.317566 1.069981 22 C 2.984817 3.010878 2.266590 1.405939 1.354091 23 H 3.827262 3.952576 3.317567 2.065125 2.248469 21 22 23 21 H 0.000000 22 C 2.248468 0.000000 23 H 2.888103 1.069980 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): 1.8644349 1.0705916 1.0006355 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 381.5508375403 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.225309790397E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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=4.56D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.01D-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=3.01D-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 -0.000830314 -0.001751321 0.000606430 2 6 -0.000830406 0.001751615 0.000606436 3 6 -0.017953775 0.005785800 0.010242268 4 6 -0.017954265 -0.005785764 0.010242336 5 1 0.000530111 0.000200774 -0.000594642 6 1 0.000530060 -0.000200739 -0.000594631 7 1 -0.001575271 0.000506550 0.000987423 8 1 -0.001575319 -0.000506550 0.000987405 9 6 -0.001790141 -0.000175779 0.000498160 10 1 0.000766585 0.000157452 0.000891511 11 1 0.000132679 0.000035011 -0.000976061 12 6 -0.001791493 0.000175783 0.000498151 13 1 0.000132399 -0.000034867 -0.000975909 14 1 0.000766301 -0.000157607 0.000891345 15 6 0.002383547 -0.000000047 0.001182212 16 1 0.000211280 -0.000000013 0.000127527 17 1 0.000136780 0.000000003 0.000080654 18 8 0.003004260 -0.000363020 0.001153552 19 8 0.003004562 0.000362873 0.001153308 20 6 0.016564317 0.001343328 -0.013965059 21 1 -0.000213021 -0.000159537 0.000461225 22 6 0.016564122 -0.001343471 -0.013964853 23 1 -0.000212999 0.000159524 0.000461214 ------------------------------------------------------------------- Cartesian Forces: Max 0.017954265 RMS 0.005276848 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 = 0.003938740 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.54576 # 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 -2.040743 -0.725665 -0.673870 2 6 0 -2.040742 0.725683 -0.673858 3 6 0 -1.225847 1.388725 0.177456 4 6 0 -1.225858 -1.388718 0.177444 5 1 0 -2.591458 -1.231811 -1.461184 6 1 0 -2.591467 1.231842 -1.461157 7 1 0 -1.017744 2.452523 0.071118 8 1 0 -1.017750 -2.452514 0.071099 9 6 0 -0.727153 -0.770730 1.452500 10 1 0 -1.404177 -1.132171 2.258812 11 1 0 0.277434 -1.161207 1.709514 12 6 0 -0.727110 0.770726 1.452493 13 1 0 0.277511 1.161153 1.709451 14 1 0 -1.404067 1.132212 2.258840 15 6 0 2.352993 -0.000009 0.384587 16 1 0 3.394974 -0.000013 0.038155 17 1 0 2.205618 -0.000009 1.471577 18 8 0 1.686033 -1.167324 -0.173881 19 8 0 1.686044 1.167314 -0.173881 20 6 0 0.708573 -0.675897 -1.056657 21 1 0 0.284276 -1.446049 -1.665576 22 6 0 0.708579 0.675896 -1.056657 23 1 0 0.284284 1.446053 -1.665572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451348 0.000000 3 C 2.420631 1.352188 0.000000 4 C 1.352188 2.420628 2.777443 0.000000 5 H 1.085972 2.180586 3.378941 2.138828 0.000000 6 H 2.180585 1.085972 2.138827 3.378940 2.463653 7 H 3.420879 2.140909 1.089165 3.848343 4.289387 8 H 2.140911 3.420878 3.848341 1.089165 2.512879 9 C 2.499800 2.913103 2.556889 1.502126 3.489668 10 H 3.028380 3.529502 3.273951 2.104686 3.906140 11 H 3.353231 3.822925 3.333048 2.158445 4.276547 12 C 2.913115 2.499805 1.502126 2.556892 3.996932 13 H 3.822905 3.353221 2.158445 3.333017 4.900019 14 H 3.529568 3.028421 2.104690 3.273997 4.564765 15 C 4.577316 4.577318 3.844422 3.844424 5.419576 16 H 5.529970 5.529973 4.827006 4.827006 6.293069 17 H 4.812598 4.812597 3.921515 3.921520 5.755898 18 O 3.786015 4.209786 3.890484 2.941352 4.467464 19 O 4.209785 3.786020 2.941355 3.890488 5.070500 20 C 2.776282 3.109613 3.086694 2.402736 3.370888 21 H 2.628335 3.332511 3.703131 2.383383 2.890937 22 C 3.109610 2.776289 2.402741 3.086695 3.833176 23 H 3.332504 2.628341 2.383387 3.703129 3.934797 6 7 8 9 10 6 H 0.000000 7 H 2.512873 0.000000 8 H 4.289390 4.905037 0.000000 9 C 3.996919 3.518810 2.195703 0.000000 10 H 4.564688 4.217269 2.584322 1.113166 0.000000 11 H 4.900044 4.173831 2.455480 1.108026 1.769289 12 C 3.489672 2.195701 3.518807 1.541457 2.174761 13 H 4.276539 2.455495 4.173786 2.192612 2.896412 14 H 3.906177 2.584297 4.217311 2.174762 2.264383 15 C 5.419586 4.180316 4.180307 3.349888 4.348659 16 H 6.293082 5.048574 5.048562 4.425642 5.407860 17 H 5.755902 4.285587 4.285583 3.032411 3.864214 18 O 5.070511 4.524790 3.003693 2.936983 3.933017 19 O 4.467476 3.003707 4.524784 3.496376 4.555775 20 C 3.833191 3.746873 2.721836 2.892433 3.957806 21 H 3.934816 4.462087 2.392547 3.346855 4.283715 22 C 3.370905 2.721851 3.746865 3.232634 4.327260 23 H 2.890954 2.392561 4.462078 3.957209 4.989882 11 12 13 14 15 11 H 0.000000 12 C 2.192609 0.000000 13 H 2.322360 1.108027 0.000000 14 H 2.896373 1.113166 1.769285 0.000000 15 C 2.722455 3.349849 2.722350 4.348592 0.000000 16 H 3.723019 4.425604 3.722918 5.407788 1.098062 17 H 2.263380 3.032373 2.263289 3.864134 1.096935 18 O 2.351886 3.496340 3.309483 4.555734 1.455798 19 O 3.309587 2.936951 2.351795 3.932956 1.455798 20 C 2.841322 3.232605 3.348420 4.327242 2.288695 21 H 3.387096 3.957189 4.264781 4.989887 3.251737 22 C 3.348513 2.892409 2.841241 3.957779 2.288695 23 H 4.264863 3.346836 3.387033 4.283694 3.251738 16 17 18 19 20 16 H 0.000000 17 H 1.862597 0.000000 18 O 2.080397 2.083297 0.000000 19 O 2.080397 2.083298 2.334637 0.000000 20 C 2.978621 3.014952 1.405781 2.265428 0.000000 21 H 3.830165 3.952761 2.065857 3.319604 1.069554 22 C 2.978621 3.014952 2.265429 1.405781 1.351793 23 H 3.830167 3.952761 3.319605 2.065857 2.247992 21 22 23 21 H 0.000000 22 C 2.247992 0.000000 23 H 2.892102 1.069554 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): 1.8570881 1.0647214 0.9960367 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 381.1210249793 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.chk" B after Tr= -0.000054 0.000000 0.000192 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) = -0.258301257955E-01 A.U. after 11 cycles NFock= 10 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=1.19D-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 -0.000948077 -0.001299545 0.000433173 2 6 -0.000948160 0.001299834 0.000433136 3 6 -0.016882154 0.005131905 0.009674891 4 6 -0.016882562 -0.005131842 0.009674956 5 1 0.000441060 0.000168606 -0.000502416 6 1 0.000441017 -0.000168576 -0.000502412 7 1 -0.001720842 0.000507855 0.001056338 8 1 -0.001720891 -0.000507856 0.001056318 9 6 -0.002063311 -0.000178840 0.000757908 10 1 0.000790032 0.000124768 0.000896563 11 1 0.000115826 0.000054307 -0.000993366 12 6 -0.002064608 0.000178827 0.000757899 13 1 0.000115560 -0.000054174 -0.000993223 14 1 0.000789765 -0.000124919 0.000896408 15 6 0.002431298 -0.000000050 0.001143394 16 1 0.000222968 -0.000000013 0.000143036 17 1 0.000133603 0.000000002 0.000077702 18 8 0.003253819 -0.000221279 0.000892460 19 8 0.003254110 0.000221146 0.000892234 20 6 0.015595318 0.000913086 -0.013117792 21 1 0.000025518 -0.000111868 0.000220211 22 6 0.015595169 -0.000913232 -0.013117617 23 1 0.000025540 0.000111856 0.000220199 ------------------------------------------------------------------- Cartesian Forces: Max 0.016882562 RMS 0.004966917 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 = 0.003089803 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.80343 # 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 -2.041648 -0.726759 -0.673512 2 6 0 -2.041647 0.726778 -0.673500 3 6 0 -1.241245 1.393228 0.186252 4 6 0 -1.241256 -1.393221 0.186241 5 1 0 -2.587078 -1.230164 -1.466457 6 1 0 -2.587088 1.230195 -1.466430 7 1 0 -1.037503 2.458127 0.083144 8 1 0 -1.037510 -2.458118 0.083124 9 6 0 -0.729188 -0.770876 1.453296 10 1 0 -1.395559 -1.131091 2.269024 11 1 0 0.278892 -1.160581 1.698508 12 6 0 -0.729146 0.770872 1.453289 13 1 0 0.278966 1.160529 1.698446 14 1 0 -1.395452 1.131131 2.269050 15 6 0 2.355288 -0.000009 0.385634 16 1 0 3.397528 -0.000013 0.039841 17 1 0 2.207058 -0.000009 1.472424 18 8 0 1.688406 -1.167439 -0.173350 19 8 0 1.688417 1.167429 -0.173349 20 6 0 0.722789 -0.675056 -1.068539 21 1 0 0.285361 -1.447520 -1.664481 22 6 0 0.722796 0.675056 -1.068539 23 1 0 0.285370 1.447525 -1.664477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453537 0.000000 3 C 2.423672 1.350545 0.000000 4 C 1.350545 2.423669 2.786449 0.000000 5 H 1.086127 2.180802 3.380074 2.137577 0.000000 6 H 2.180801 1.086127 2.137576 3.380073 2.460358 7 H 3.424082 2.139716 1.089106 3.858111 4.290214 8 H 2.139718 3.424081 3.858109 1.089106 2.512018 9 C 2.499562 2.913551 2.559482 1.501651 3.491083 10 H 3.039643 3.539428 3.276268 2.104876 3.922161 11 H 3.346578 3.817518 3.334617 2.156831 4.270320 12 C 2.913562 2.499567 1.501651 2.559485 3.997621 13 H 3.817498 3.346567 2.156831 3.334588 4.893489 14 H 3.539491 3.039683 2.104880 3.276312 4.577084 15 C 4.580721 4.580723 3.862112 3.862114 5.419456 16 H 5.533685 5.533688 4.845697 4.845697 6.292672 17 H 4.815050 4.815050 3.935244 3.935248 5.756218 18 O 3.789150 4.213253 3.907580 2.960270 4.467194 19 O 4.213252 3.789155 2.960273 3.907584 5.069560 20 C 2.792997 3.124628 3.116045 2.438793 3.379602 21 H 2.629922 3.335354 3.718278 2.399726 2.887450 22 C 3.124625 2.793004 2.438797 3.116046 3.839722 23 H 3.335346 2.629928 2.399730 3.718277 3.931945 6 7 8 9 10 6 H 0.000000 7 H 2.512013 0.000000 8 H 4.290217 4.916244 0.000000 9 C 3.997609 3.521197 2.195272 0.000000 10 H 4.577010 4.217672 2.582123 1.113201 0.000000 11 H 4.893514 4.175804 2.454787 1.108252 1.769221 12 C 3.491087 2.195270 3.521195 1.541748 2.174164 13 H 4.270311 2.454802 4.175760 2.192440 2.895015 14 H 3.922196 2.582098 4.217712 2.174165 2.262221 15 C 5.419467 4.200590 4.200582 3.353823 4.346879 16 H 6.292685 5.070880 5.070869 4.429658 5.405763 17 H 5.756223 4.301128 4.301125 3.035810 3.859115 18 O 5.069571 4.543247 3.026920 2.940748 3.934126 19 O 4.467207 3.026933 4.543241 3.499687 4.556236 20 C 3.839737 3.773836 2.757588 2.911541 3.979283 21 H 3.931964 4.478643 2.413591 3.347789 4.289299 22 C 3.379619 2.757602 3.773828 3.249404 4.346138 23 H 2.887467 2.413605 4.478634 3.958679 4.994718 11 12 13 14 15 11 H 0.000000 12 C 2.192438 0.000000 13 H 2.321110 1.108253 0.000000 14 H 2.894976 1.113201 1.769217 0.000000 15 C 2.716981 3.353786 2.716880 4.346813 0.000000 16 H 3.718062 4.429621 3.717964 5.405693 1.098106 17 H 2.261829 3.035773 2.261741 3.859038 1.096852 18 O 2.343209 3.499651 3.302964 4.556196 1.456052 19 O 3.303065 2.940718 2.343121 3.934066 1.456053 20 C 2.844175 3.249376 3.350009 4.346120 2.288091 21 H 3.375215 3.958659 4.255731 4.994722 3.253131 22 C 3.350099 2.911518 2.844095 3.979256 2.288092 23 H 4.255811 3.347771 3.375154 4.289278 3.253132 16 17 18 19 20 16 H 0.000000 17 H 1.862662 0.000000 18 O 2.080729 2.083378 0.000000 19 O 2.080729 2.083379 2.334868 0.000000 20 C 2.972948 3.019145 1.405781 2.264631 0.000000 21 H 3.832176 3.953275 2.066508 3.321144 1.069201 22 C 2.972948 3.019146 2.264631 1.405781 1.350112 23 H 3.832179 3.953275 3.321145 2.066508 2.247627 21 22 23 21 H 0.000000 22 C 2.247627 0.000000 23 H 2.895045 1.069201 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): 1.8497769 1.0586141 0.9913283 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 380.6749888283 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.289346825073E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=5.75D-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=5.53D-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=1.34D-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 -0.001002379 -0.000957123 0.000296275 2 6 -0.001002456 0.000957406 0.000296202 3 6 -0.015701362 0.004419505 0.009003842 4 6 -0.015701690 -0.004419418 0.009003904 5 1 0.000355470 0.000137121 -0.000414479 6 1 0.000355436 -0.000137095 -0.000414483 7 1 -0.001798698 0.000484780 0.001089008 8 1 -0.001798747 -0.000484780 0.001088990 9 6 -0.002257091 -0.000166611 0.000959513 10 1 0.000784740 0.000090054 0.000868439 11 1 0.000090895 0.000068731 -0.000980692 12 6 -0.002258329 0.000166583 0.000959514 13 1 0.000090644 -0.000068608 -0.000980555 14 1 0.000784488 -0.000090200 0.000868296 15 6 0.002431894 -0.000000053 0.001078701 16 1 0.000230202 -0.000000013 0.000157182 17 1 0.000122894 0.000000001 0.000072037 18 8 0.003424325 -0.000086064 0.000587692 19 8 0.003424604 0.000085941 0.000587483 20 6 0.014498918 0.000619553 -0.012088170 21 1 0.000213704 -0.000074960 0.000024671 22 6 0.014498815 -0.000619699 -0.012088032 23 1 0.000213724 0.000074949 0.000024660 ------------------------------------------------------------------- Cartesian Forces: Max 0.015701690 RMS 0.004615545 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 = 0.002566791 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06111 # 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 -2.042665 -0.727619 -0.673262 2 6 0 -2.042664 0.727637 -0.673250 3 6 0 -1.256555 1.397344 0.195005 4 6 0 -1.256566 -1.397337 0.194994 5 1 0 -2.583342 -1.228745 -1.471094 6 1 0 -2.583351 1.228776 -1.471067 7 1 0 -1.059286 2.463831 0.096260 8 1 0 -1.059294 -2.463822 0.096240 9 6 0 -0.731537 -0.771012 1.454324 10 1 0 -1.386534 -1.130341 2.279544 11 1 0 0.280163 -1.159784 1.686990 12 6 0 -0.731496 0.771008 1.454317 13 1 0 0.280234 1.159733 1.686930 14 1 0 -1.386430 1.130380 2.279569 15 6 0 2.357735 -0.000009 0.386686 16 1 0 3.400335 -0.000013 0.041814 17 1 0 2.208440 -0.000009 1.473252 18 8 0 1.691061 -1.167468 -0.173017 19 8 0 1.691072 1.167457 -0.173017 20 6 0 0.736908 -0.674434 -1.080219 21 1 0 0.288566 -1.448573 -1.665263 22 6 0 0.736914 0.674433 -1.080219 23 1 0 0.288576 1.448577 -1.665259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455256 0.000000 3 C 2.426381 1.349201 0.000000 4 C 1.349201 2.426379 2.794682 0.000000 5 H 1.086276 2.180898 3.381212 2.136494 0.000000 6 H 2.180898 1.086276 2.136493 3.381212 2.457521 7 H 3.427032 2.138585 1.089063 3.867465 4.291207 8 H 2.138587 3.427031 3.867463 1.089063 2.510911 9 C 2.499513 2.914031 2.561893 1.501283 3.492388 10 H 3.051517 3.549871 3.278931 2.105594 3.938187 11 H 3.339624 3.811643 3.335629 2.154999 4.263556 12 C 2.914042 2.499517 1.501283 2.561897 3.998297 13 H 3.811622 3.339613 2.154998 3.335601 4.886513 14 H 3.549931 3.051554 2.105598 3.278974 4.589721 15 C 4.584368 4.584370 3.879746 3.879748 5.419906 16 H 5.537778 5.537782 4.864432 4.864432 6.293096 17 H 4.817555 4.817554 3.948759 3.948764 5.756747 18 O 3.792680 4.216913 3.924556 2.979392 4.467581 19 O 4.216913 3.792685 2.979395 3.924560 5.069261 20 C 2.809710 3.139658 3.145212 2.474408 3.388821 21 H 2.634100 3.339853 3.734601 2.418805 2.886847 22 C 3.139654 2.809717 2.474412 3.145213 3.846943 23 H 3.339846 2.634106 2.418809 3.734599 3.931115 6 7 8 9 10 6 H 0.000000 7 H 2.510906 0.000000 8 H 4.291210 4.927653 0.000000 9 C 3.998286 3.523630 2.194863 0.000000 10 H 4.589651 4.218044 2.579161 1.113161 0.000000 11 H 4.886539 4.177933 2.454617 1.108518 1.769142 12 C 3.492391 2.194861 3.523627 1.542020 2.173753 13 H 4.263548 2.454632 4.177891 2.192159 2.893742 14 H 3.938220 2.579137 4.218083 2.173754 2.260721 15 C 5.419917 4.222664 4.222656 3.358258 4.345125 16 H 6.293110 5.095264 5.095253 4.434184 5.403627 17 H 5.756752 4.317945 4.317942 3.039452 3.853777 18 O 5.069272 4.563250 3.052455 2.945233 3.935483 19 O 4.467594 3.052469 4.563245 3.503561 4.557038 20 C 3.846959 3.802515 2.795051 2.930796 4.000608 21 H 3.931135 4.497396 2.439334 3.351347 4.297527 22 C 3.388838 2.795064 3.802507 3.266430 4.365117 23 H 2.886865 2.439349 4.497388 3.962197 5.001828 11 12 13 14 15 11 H 0.000000 12 C 2.192156 0.000000 13 H 2.319516 1.108519 0.000000 14 H 2.893705 1.113160 1.769138 0.000000 15 C 2.711490 3.358222 2.711392 4.345061 0.000000 16 H 3.713105 4.434148 3.713011 5.403559 1.098158 17 H 2.260313 3.039416 2.260230 3.853701 1.096775 18 O 2.334592 3.503525 3.296316 4.556998 1.456256 19 O 3.296414 2.945204 2.334508 3.935425 1.456257 20 C 2.846336 3.266403 3.351094 4.365099 2.287736 21 H 3.364681 3.962178 4.247414 5.001831 3.254273 22 C 3.351182 2.930773 2.846258 4.000581 2.287737 23 H 4.247493 3.351329 3.364621 4.297506 3.254274 16 17 18 19 20 16 H 0.000000 17 H 1.862693 0.000000 18 O 2.081038 2.083469 0.000000 19 O 2.081038 2.083470 2.334925 0.000000 20 C 2.967767 3.023320 1.405882 2.264068 0.000000 21 H 3.833476 3.954052 2.067077 3.322264 1.068915 22 C 2.967767 3.023321 2.264069 1.405882 1.348867 23 H 3.833479 3.954052 3.322264 2.067078 2.247320 21 22 23 21 H 0.000000 22 C 2.247320 0.000000 23 H 2.897150 1.068915 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): 1.8425934 1.0523032 0.9865283 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 380.2174814688 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.318263415044E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 -0.001019116 -0.000703182 0.000189156 2 6 -0.001019180 0.000703454 0.000189053 3 6 -0.014494166 0.003716762 0.008298915 4 6 -0.014494418 -0.003716654 0.008298972 5 1 0.000278879 0.000108300 -0.000336486 6 1 0.000278855 -0.000108279 -0.000336497 7 1 -0.001817605 0.000443749 0.001090599 8 1 -0.001817653 -0.000443750 0.001090581 9 6 -0.002382534 -0.000145162 0.001104690 10 1 0.000756362 0.000058642 0.000817923 11 1 0.000060698 0.000077742 -0.000944431 12 6 -0.002383713 0.000145125 0.001104709 13 1 0.000060465 -0.000077629 -0.000944299 14 1 0.000756121 -0.000058781 0.000817794 15 6 0.002397006 -0.000000054 0.000997040 16 1 0.000233781 -0.000000013 0.000169770 17 1 0.000106492 0.000000002 0.000064434 18 8 0.003539257 0.000027018 0.000267725 19 8 0.003539521 -0.000027135 0.000267535 20 6 0.013358963 0.000422239 -0.010981147 21 1 0.000351533 -0.000048415 -0.000122491 22 6 0.013358899 -0.000422382 -0.010981045 23 1 0.000351552 0.000048405 -0.000122503 ------------------------------------------------------------------- Cartesian Forces: Max 0.014494418 RMS 0.004251796 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 = 0.002305591 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31880 # 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 -2.043781 -0.728296 -0.673104 2 6 0 -2.043780 0.728315 -0.673092 3 6 0 -1.271797 1.401053 0.203710 4 6 0 -1.271808 -1.401045 0.203699 5 1 0 -2.580210 -1.227549 -1.475152 6 1 0 -2.580220 1.227581 -1.475126 7 1 0 -1.082767 2.469483 0.110300 8 1 0 -1.082775 -2.469474 0.110279 9 6 0 -0.734187 -0.771132 1.455566 10 1 0 -1.377272 -1.129909 2.290206 11 1 0 0.281163 -1.158852 1.675120 12 6 0 -0.734148 0.771127 1.455559 13 1 0 0.281231 1.158802 1.675062 14 1 0 -1.377171 1.129946 2.290229 15 6 0 2.360331 -0.000009 0.387729 16 1 0 3.403399 -0.000013 0.044102 17 1 0 2.209695 -0.000008 1.474040 18 8 0 1.694013 -1.167417 -0.172920 19 8 0 1.694024 1.167407 -0.172920 20 6 0 0.750929 -0.673965 -1.091640 21 1 0 0.293598 -1.449305 -1.667650 22 6 0 0.750935 0.673965 -1.091640 23 1 0 0.293608 1.449309 -1.667646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456611 0.000000 3 C 2.428763 1.348079 0.000000 4 C 1.348079 2.428761 2.802098 0.000000 5 H 1.086412 2.180932 3.382318 2.135546 0.000000 6 H 2.180931 1.086413 2.135545 3.382317 2.455131 7 H 3.429731 2.137502 1.089036 3.876267 4.292324 8 H 2.137503 3.429731 3.876265 1.089036 2.509638 9 C 2.499621 2.914543 2.564089 1.500999 3.493598 10 H 3.063778 3.560670 3.281823 2.106692 3.954051 11 H 3.332401 3.805372 3.336142 2.153011 4.256335 12 C 2.914553 2.499625 1.500999 2.564092 3.998966 13 H 3.805351 3.332390 2.153010 3.336114 4.879177 14 H 3.560727 3.063813 2.106695 3.281863 4.602520 15 C 4.588243 4.588245 3.897331 3.897333 5.420898 16 H 5.542251 5.542255 4.883228 4.883229 6.294328 17 H 4.820030 4.820029 3.962006 3.962011 5.757411 18 O 3.796592 4.220790 3.941436 2.998753 4.468602 19 O 4.220789 3.796598 2.998755 3.941440 5.069586 20 C 2.826398 3.154674 3.174122 2.509584 3.398532 21 H 2.640514 3.345820 3.751931 2.440241 2.888772 22 C 3.154670 2.826405 2.509588 3.174123 3.854784 23 H 3.345812 2.640521 2.440245 3.751930 3.932105 6 7 8 9 10 6 H 0.000000 7 H 2.509633 0.000000 8 H 4.292326 4.938956 0.000000 9 C 3.998956 3.526022 2.194465 0.000000 10 H 4.602453 4.218335 2.575508 1.113060 0.000000 11 H 4.879203 4.180165 2.454950 1.108813 1.769060 12 C 3.493601 2.194463 3.526020 1.542259 2.173519 13 H 4.256326 2.454965 4.180124 2.191779 2.892617 14 H 3.954081 2.575485 4.218373 2.173519 2.259855 15 C 5.420909 4.246208 4.246200 3.363176 4.343474 16 H 6.294342 5.121375 5.121364 4.439198 5.401524 17 H 5.757416 4.335721 4.335719 3.043257 3.848264 18 O 5.069598 4.584513 3.079952 2.950452 3.937155 19 O 4.468615 3.079964 4.584508 3.508006 4.558235 20 C 3.854801 3.832540 2.833889 2.950131 4.021692 21 H 3.932126 4.518006 2.469045 3.357193 4.307952 22 C 3.398550 2.833903 3.832533 3.283618 4.384074 23 H 2.888791 2.469059 4.517998 3.967515 5.010868 11 12 13 14 15 11 H 0.000000 12 C 2.191776 0.000000 13 H 2.317654 1.108813 0.000000 14 H 2.892581 1.113060 1.769056 0.000000 15 C 2.706148 3.363141 2.706054 4.343412 0.000000 16 H 3.708300 4.439163 3.708210 5.401458 1.098212 17 H 2.258891 3.043223 2.258811 3.848190 1.096705 18 O 2.326257 3.507972 3.289725 4.558196 1.456417 19 O 3.289819 2.950424 2.326176 3.937098 1.456418 20 C 2.847939 3.283591 3.351760 4.384056 2.287560 21 H 3.355388 3.967496 4.239823 5.010869 3.255216 22 C 3.351845 2.950108 2.847864 4.021665 2.287560 23 H 4.239899 3.357175 3.355330 4.307931 3.255217 16 17 18 19 20 16 H 0.000000 17 H 1.862700 0.000000 18 O 2.081330 2.083566 0.000000 19 O 2.081330 2.083567 2.334825 0.000000 20 C 2.963060 3.027364 1.406040 2.263654 0.000000 21 H 3.834241 3.955010 2.067568 3.323040 1.068686 22 C 2.963060 3.027364 2.263654 1.406041 1.347930 23 H 3.834244 3.955010 3.323040 2.067569 2.247047 21 22 23 21 H 0.000000 22 C 2.247047 0.000000 23 H 2.898614 1.068686 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): 1.8356005 1.0458121 0.9816440 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 379.7518458674 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.344991654356E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=5.91D-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=2.21D-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 -0.001015985 -0.000517153 0.000108662 2 6 -0.001016036 0.000517412 0.000108533 3 6 -0.013307549 0.003063301 0.007598125 4 6 -0.013307735 -0.003063178 0.007598175 5 1 0.000213935 0.000083231 -0.000270654 6 1 0.000213920 -0.000083215 -0.000270671 7 1 -0.001788400 0.000391139 0.001066664 8 1 -0.001788446 -0.000391139 0.001066649 9 6 -0.002453489 -0.000119957 0.001200285 10 1 0.000710650 0.000033335 0.000754051 11 1 0.000027844 0.000081647 -0.000890787 12 6 -0.002454608 0.000119914 0.001200325 13 1 0.000027630 -0.000081542 -0.000890658 14 1 0.000710420 -0.000033468 0.000753936 15 6 0.002336066 -0.000000055 0.000905528 16 1 0.000234390 -0.000000012 0.000180707 17 1 0.000086346 0.000000001 0.000055582 18 8 0.003616699 0.000110320 -0.000046496 19 8 0.003616945 -0.000110434 -0.000046668 20 6 0.012223924 0.000289923 -0.009865402 21 1 0.000444782 -0.000030351 -0.000225271 22 6 0.012223895 -0.000290061 -0.009865333 23 1 0.000444801 0.000030341 -0.000225283 ------------------------------------------------------------------- Cartesian Forces: Max 0.013307735 RMS 0.003892969 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 = 0.002253024 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57649 # 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 -2.044993 -0.728832 -0.673022 2 6 0 -2.044992 0.728851 -0.673010 3 6 0 -1.286993 1.404348 0.212368 4 6 0 -1.287004 -1.404341 0.212357 5 1 0 -2.577624 -1.226564 -1.478705 6 1 0 -2.577634 1.226596 -1.478679 7 1 0 -1.107626 2.474949 0.125094 8 1 0 -1.107635 -2.474940 0.125074 9 6 0 -0.737134 -0.771229 1.457006 10 1 0 -1.367939 -1.129754 2.300882 11 1 0 0.281813 -1.157826 1.663047 12 6 0 -0.737096 0.771225 1.456999 13 1 0 0.281878 1.157778 1.662991 14 1 0 -1.367841 1.129789 2.300903 15 6 0 2.363074 -0.000009 0.388754 16 1 0 3.406728 -0.000014 0.046736 17 1 0 2.210760 -0.000008 1.474768 18 8 0 1.697283 -1.167302 -0.173088 19 8 0 1.697295 1.167291 -0.173087 20 6 0 0.764849 -0.673608 -1.102765 21 1 0 0.300181 -1.449800 -1.671372 22 6 0 0.764855 0.673608 -1.102765 23 1 0 0.300190 1.449804 -1.671368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457683 0.000000 3 C 2.430831 1.347128 0.000000 4 C 1.347128 2.430829 2.808689 0.000000 5 H 1.086535 2.180938 3.383365 2.134712 0.000000 6 H 2.180937 1.086535 2.134711 3.383364 2.453160 7 H 3.432180 2.136465 1.089025 3.884415 4.293514 8 H 2.136466 3.432179 3.884413 1.089024 2.508270 9 C 2.499862 2.915082 2.566048 1.500779 3.494729 10 H 3.076238 3.571673 3.284831 2.108052 3.969633 11 H 3.324948 3.798781 3.336219 2.150920 4.248730 12 C 2.915091 2.499865 1.500779 2.566051 3.999633 13 H 3.798760 3.324936 2.150920 3.336192 4.871559 14 H 3.571727 3.076271 2.108055 3.284870 4.615345 15 C 4.592342 4.592344 3.914884 3.914886 5.422392 16 H 5.547116 5.547120 4.902110 4.902111 6.296338 17 H 4.822407 4.822407 3.974939 3.974944 5.758130 18 O 3.800897 4.224919 3.958265 3.018398 4.470233 19 O 4.224918 3.800903 3.018401 3.958270 5.070514 20 C 2.843051 3.169667 3.202738 2.544331 3.408697 21 H 2.648837 3.353071 3.770114 2.463668 2.892873 22 C 3.169663 2.843059 2.544334 3.202740 3.863178 23 H 3.353063 2.648844 2.463672 3.770113 3.934702 6 7 8 9 10 6 H 0.000000 7 H 2.508266 0.000000 8 H 4.293516 4.949888 0.000000 9 C 3.999624 3.528303 2.194070 0.000000 10 H 4.615282 4.218495 2.571269 1.112916 0.000000 11 H 4.871586 4.182451 2.455751 1.109127 1.768983 12 C 3.494731 2.194068 3.528301 1.542455 2.173436 13 H 4.248721 2.455765 4.182412 2.191320 2.891644 14 H 3.969661 2.571247 4.218531 2.173436 2.259543 15 C 5.422403 4.270912 4.270905 3.368565 4.342005 16 H 6.296352 5.148881 5.148871 4.444686 5.399531 17 H 5.758135 4.354160 4.354159 3.047158 3.842639 18 O 5.070526 4.606779 3.109080 2.956428 3.939228 19 O 4.470246 3.109093 4.606775 3.513049 4.559890 20 C 3.863195 3.863575 2.873774 2.969497 4.042482 21 H 3.934722 4.540139 2.502014 3.365000 4.320168 22 C 3.408715 2.873787 3.863568 3.300901 4.402923 23 H 2.892892 2.502028 4.540131 3.974387 5.021508 11 12 13 14 15 11 H 0.000000 12 C 2.191317 0.000000 13 H 2.315604 1.109127 0.000000 14 H 2.891608 1.112915 1.768979 0.000000 15 C 2.701113 3.368532 2.701023 4.341944 0.000000 16 H 3.703794 4.444652 3.703708 5.399466 1.098267 17 H 2.257615 3.047125 2.257539 3.842567 1.096643 18 O 2.318413 3.513015 3.283375 4.559851 1.456542 19 O 3.283466 2.956402 2.318335 3.939174 1.456543 20 C 2.849124 3.300875 3.352110 4.402904 2.287507 21 H 3.347228 3.974368 4.232939 5.021508 3.256001 22 C 3.352193 2.969475 2.849051 4.042456 2.287508 23 H 4.233013 3.364984 3.347172 4.320148 3.256002 16 17 18 19 20 16 H 0.000000 17 H 1.862690 0.000000 18 O 2.081607 2.083665 0.000000 19 O 2.081607 2.083665 2.334593 0.000000 20 C 2.958819 3.031183 1.406224 2.263331 0.000000 21 H 3.834634 3.956059 2.067984 3.323545 1.068505 22 C 2.958820 3.031183 2.263331 1.406225 1.347216 23 H 3.834636 3.956059 3.323545 2.067984 2.246797 21 22 23 21 H 0.000000 22 C 2.246797 0.000000 23 H 2.899604 1.068505 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): 1.8288393 1.0391561 0.9766745 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 379.2802522006 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.369547530565E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=4.01D-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=3.52D-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 -0.001004296 -0.000381832 0.000053315 2 6 -0.001004332 0.000382075 0.000053169 3 6 -0.012166619 0.002479403 0.006920459 4 6 -0.012166747 -0.002479271 0.006920504 5 1 0.000161161 0.000062355 -0.000216919 6 1 0.000161154 -0.000062343 -0.000216941 7 1 -0.001722145 0.000332691 0.001022693 8 1 -0.001722187 -0.000332690 0.001022678 9 6 -0.002483746 -0.000095090 0.001254873 10 1 0.000652909 0.000014832 0.000683725 11 1 -0.000005429 0.000081316 -0.000825386 12 6 -0.002484803 0.000095048 0.001254937 13 1 -0.000005625 -0.000081218 -0.000825261 14 1 0.000652689 -0.000014957 0.000683625 15 6 0.002256839 -0.000000054 0.000809904 16 1 0.000232599 -0.000000012 0.000189953 17 1 0.000064265 0.000000002 0.000046059 18 8 0.003668544 0.000162723 -0.000340841 19 8 0.003668774 -0.000162836 -0.000340997 20 6 0.011122159 0.000200686 -0.008783921 21 1 0.000501331 -0.000018548 -0.000290870 22 6 0.011122157 -0.000200818 -0.008783877 23 1 0.000501350 0.000018539 -0.000290882 ------------------------------------------------------------------- Cartesian Forces: Max 0.012166747 RMS 0.003548923 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 = 0.002352876 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.83419 # 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 -2.046309 -0.729258 -0.672995 2 6 0 -2.046308 0.729277 -0.672984 3 6 0 -1.302160 1.407239 0.220982 4 6 0 -1.302172 -1.407232 0.220971 5 1 0 -2.575515 -1.225769 -1.481828 6 1 0 -2.575525 1.225801 -1.481803 7 1 0 -1.133563 2.480119 0.140475 8 1 0 -1.133573 -2.480110 0.140455 9 6 0 -0.740381 -0.771304 1.458630 10 1 0 -1.358691 -1.129825 2.311473 11 1 0 0.282043 -1.156745 1.650910 12 6 0 -0.740344 0.771300 1.458623 13 1 0 0.282105 1.156698 1.650855 14 1 0 -1.358596 1.129858 2.311493 15 6 0 2.365963 -0.000009 0.389751 16 1 0 3.410331 -0.000014 0.049748 17 1 0 2.211576 -0.000008 1.475418 18 8 0 1.700902 -1.167137 -0.173546 19 8 0 1.700914 1.167127 -0.173546 20 6 0 0.778668 -0.673332 -1.113565 21 1 0 0.308068 -1.450123 -1.676180 22 6 0 0.778674 0.673331 -1.113565 23 1 0 0.308078 1.450127 -1.676176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458535 0.000000 3 C 2.432606 1.346315 0.000000 4 C 1.346315 2.432604 2.814471 0.000000 5 H 1.086643 2.180938 3.384335 2.133977 0.000000 6 H 2.180938 1.086643 2.133976 3.384335 2.451569 7 H 3.434376 2.135478 1.089026 3.891838 4.294729 8 H 2.135479 3.434375 3.891837 1.089025 2.506865 9 C 2.500208 2.915642 2.567766 1.500604 3.495790 10 H 3.088742 3.582745 3.287863 2.109585 3.984847 11 H 3.317304 3.791936 3.335927 2.148769 4.240808 12 C 2.915650 2.500211 1.500604 2.567768 4.000299 13 H 3.791915 3.317292 2.148768 3.335901 4.863727 14 H 3.582796 3.088773 2.109588 3.287900 4.628083 15 C 4.596670 4.596673 3.932424 3.932426 5.424343 16 H 5.552393 5.552398 4.921103 4.921104 6.299092 17 H 4.824631 4.824631 3.987518 3.987523 5.758822 18 O 3.805625 4.229351 3.975104 3.038379 4.472448 19 O 4.229350 3.805631 3.038382 3.975109 5.072021 20 C 2.859672 3.184638 3.231044 2.578661 3.419262 21 H 2.658781 3.361439 3.789007 2.488753 2.898820 22 C 3.184633 2.859680 2.578664 3.231045 3.872052 23 H 3.361432 2.658788 2.488758 3.789006 3.938692 6 7 8 9 10 6 H 0.000000 7 H 2.506862 0.000000 8 H 4.294731 4.960229 0.000000 9 C 4.000291 3.530421 2.193673 0.000000 10 H 4.628023 4.218484 2.566568 1.112739 0.000000 11 H 4.863754 4.184750 2.456978 1.109453 1.768919 12 C 3.495792 2.193672 3.530420 1.542604 2.173472 13 H 4.240798 2.456992 4.184713 2.190803 2.890815 14 H 3.984873 2.566547 4.218520 2.173472 2.259682 15 C 5.424355 4.296494 4.296487 3.374428 4.340800 16 H 6.299107 5.177477 5.177467 4.450645 5.397726 17 H 5.758828 4.372992 4.372991 3.051102 3.836962 18 O 5.072033 4.629826 3.139545 2.963198 3.941805 19 O 4.472462 3.139557 4.629822 3.518726 4.562071 20 C 3.872069 3.895318 2.914392 2.988862 4.062952 21 H 3.938713 4.563479 2.537590 3.374474 4.333827 22 C 3.419280 2.914404 3.895311 3.318235 4.421605 23 H 2.898839 2.537605 4.563471 3.982591 5.033450 11 12 13 14 15 11 H 0.000000 12 C 2.190800 0.000000 13 H 2.313442 1.109453 0.000000 14 H 2.890781 1.112738 1.768915 0.000000 15 C 2.696532 3.374396 2.696446 4.340741 0.000000 16 H 3.699721 4.450613 3.699639 5.397663 1.098320 17 H 2.256531 3.051070 2.256459 3.836893 1.096589 18 O 2.311258 3.518693 3.277444 4.562032 1.456639 19 O 3.277532 2.963173 2.311184 3.941752 1.456640 20 C 2.850026 3.318209 3.352254 4.421585 2.287538 21 H 3.340102 3.982572 4.226743 5.033449 3.256660 22 C 3.352334 2.988840 2.849955 4.062926 2.287538 23 H 4.226815 3.374457 3.340047 4.333807 3.256661 16 17 18 19 20 16 H 0.000000 17 H 1.862672 0.000000 18 O 2.081870 2.083761 0.000000 19 O 2.081870 2.083761 2.334264 0.000000 20 C 2.955047 3.034703 1.406412 2.263065 0.000000 21 H 3.834799 3.957113 2.068328 3.323842 1.068365 22 C 2.955048 3.034703 2.263066 1.406413 1.346663 23 H 3.834801 3.957113 3.323843 2.068328 2.246567 21 22 23 21 H 0.000000 22 C 2.246567 0.000000 23 H 2.900250 1.068365 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): 1.8223346 1.0323439 0.9716129 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 378.8039516185 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.chk" B after Tr= -0.000100 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) = -0.391993905076E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 -0.000990890 -0.000283781 0.000021889 2 6 -0.000990908 0.000284006 0.000021732 3 6 -0.011083203 0.001972897 0.006274310 4 6 -0.011083283 -0.001972762 0.006274347 5 1 0.000119604 0.000045624 -0.000173945 6 1 0.000119604 -0.000045615 -0.000173971 7 1 -0.001629057 0.000273134 0.000963812 8 1 -0.001629095 -0.000273132 0.000963800 9 6 -0.002485283 -0.000073142 0.001276844 10 1 0.000587694 0.000002475 0.000611835 11 1 -0.000037354 0.000077910 -0.000753014 12 6 -0.002486276 0.000073104 0.001276932 13 1 -0.000037531 -0.000077819 -0.000752893 14 1 0.000587484 -0.000002591 0.000611750 15 6 0.002165688 -0.000000053 0.000714671 16 1 0.000228873 -0.000000012 0.000197485 17 1 0.000041793 0.000000001 0.000036330 18 8 0.003701431 0.000187477 -0.000606427 19 8 0.003701643 -0.000187588 -0.000606567 20 6 0.010070367 0.000139945 -0.007762221 21 1 0.000529147 -0.000011028 -0.000327244 22 6 0.010070387 -0.000140071 -0.007762200 23 1 0.000529165 0.000011019 -0.000327256 ------------------------------------------------------------------- Cartesian Forces: Max 0.011083283 RMS 0.003224888 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 = 0.002550818 at pt 72 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.09189 # 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 -2.047742 -0.729596 -0.673002 2 6 0 -2.047742 0.729616 -0.672991 3 6 0 -1.317312 1.409743 0.229549 4 6 0 -1.317324 -1.409735 0.229538 5 1 0 -2.573816 -1.225140 -1.484593 6 1 0 -2.573826 1.225172 -1.484568 7 1 0 -1.160303 2.484909 0.156279 8 1 0 -1.160313 -2.484900 0.156258 9 6 0 -0.743937 -0.771356 1.460427 10 1 0 -1.349675 -1.130069 2.321909 11 1 0 0.281791 -1.155639 1.638834 12 6 0 -0.743902 0.771352 1.460420 13 1 0 0.281849 1.155593 1.638781 14 1 0 -1.349583 1.130100 2.321927 15 6 0 2.369002 -0.000009 0.390713 16 1 0 3.414219 -0.000014 0.053169 17 1 0 2.212094 -0.000008 1.475973 18 8 0 1.704906 -1.166942 -0.174318 19 8 0 1.704918 1.166932 -0.174318 20 6 0 0.792384 -0.673116 -1.124022 21 1 0 0.317045 -1.450322 -1.681856 22 6 0 0.792390 0.673115 -1.124022 23 1 0 0.317055 1.450326 -1.681852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459212 0.000000 3 C 2.434112 1.345615 0.000000 4 C 1.345615 2.434110 2.819478 0.000000 5 H 1.086737 2.180945 3.385217 2.133329 0.000000 6 H 2.180945 1.086737 2.133328 3.385217 2.450312 7 H 3.436321 2.134548 1.089037 3.898497 4.295922 8 H 2.134549 3.436320 3.898495 1.089037 2.505470 9 C 2.500634 2.916212 2.569244 1.500462 3.496787 10 H 3.101156 3.593766 3.290845 2.111226 3.999627 11 H 3.309505 3.784897 3.335326 2.146590 4.232625 12 C 2.916220 2.500637 1.500462 2.569246 4.000958 13 H 3.784875 3.309493 2.146590 3.335301 4.855737 14 H 3.593814 3.101185 2.111229 3.290881 4.640635 15 C 4.601241 4.601243 3.949973 3.949975 5.426709 16 H 5.558114 5.558119 4.940234 4.940235 6.302556 17 H 4.826655 4.826655 3.999711 3.999716 5.759413 18 O 3.810817 4.234143 3.992019 3.058745 4.475228 19 O 4.234142 3.810823 3.058748 3.992024 5.074090 20 C 2.876270 3.199594 3.259030 2.612585 3.430167 21 H 2.670103 3.370779 3.808486 2.515201 2.906321 22 C 3.199589 2.876277 2.612589 3.259031 3.881331 23 H 3.370772 2.670110 2.515206 3.808485 3.943877 6 7 8 9 10 6 H 0.000000 7 H 2.505467 0.000000 8 H 4.295924 4.969809 0.000000 9 C 4.000951 3.532340 2.193275 0.000000 10 H 4.640579 4.218279 2.561536 1.112540 0.000000 11 H 4.855764 4.187027 2.458583 1.109784 1.768876 12 C 3.496788 2.193274 3.532338 1.542708 2.173597 13 H 4.232615 2.458596 4.186992 2.190247 2.890119 14 H 3.999651 2.561516 4.218314 2.173597 2.260169 15 C 5.426720 4.322704 4.322697 3.380777 4.339943 16 H 6.302571 5.206892 5.206883 4.457085 5.396192 17 H 5.759419 4.391978 4.391977 3.055052 3.831298 18 O 5.074102 4.653465 3.171083 2.970810 3.944993 19 O 4.475242 3.171096 4.653461 3.525087 4.564854 20 C 3.881348 3.927503 2.955453 3.008207 4.083095 21 H 3.943898 4.587738 2.575190 3.385354 4.348638 22 C 3.430186 2.955466 3.927496 3.335592 4.440085 23 H 2.906340 2.575205 4.587730 3.991929 5.046437 11 12 13 14 15 11 H 0.000000 12 C 2.190244 0.000000 13 H 2.311232 1.109784 0.000000 14 H 2.890086 1.112539 1.768873 0.000000 15 C 2.692534 3.380746 2.692452 4.339886 0.000000 16 H 3.696202 4.457054 3.696124 5.396131 1.098369 17 H 2.255677 3.055021 2.255608 3.831231 1.096544 18 O 2.304974 3.525055 3.272093 4.564816 1.456714 19 O 3.272178 2.970786 2.304904 3.944943 1.456715 20 C 2.850773 3.335567 3.352299 4.440065 2.287623 21 H 3.333926 3.991910 4.221216 5.046435 3.257219 22 C 3.352376 3.008186 2.850705 4.083068 2.287623 23 H 4.221286 3.385338 3.333874 4.348618 3.257220 16 17 18 19 20 16 H 0.000000 17 H 1.862652 0.000000 18 O 2.082120 2.083851 0.000000 19 O 2.082120 2.083852 2.333874 0.000000 20 C 2.951756 3.037865 1.406591 2.262837 0.000000 21 H 3.834865 3.958093 2.068606 3.323985 1.068258 22 C 2.951756 3.037865 2.262837 1.406591 1.346231 23 H 3.834867 3.958093 3.323986 2.068607 2.246356 21 22 23 21 H 0.000000 22 C 2.246356 0.000000 23 H 2.900648 1.068258 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): 1.8161004 1.0253801 0.9664482 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 378.3235173051 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.412423128880E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=6.07D-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 -0.000979703 -0.000212955 0.000012495 2 6 -0.000979705 0.000213159 0.000012334 3 6 -0.010061511 0.001543985 0.005662603 4 6 -0.010061552 -0.001543851 0.005662634 5 1 0.000087446 0.000032670 -0.000139805 6 1 0.000087454 -0.000032663 -0.000139834 7 1 -0.001517951 0.000216055 0.000894611 8 1 -0.001517985 -0.000216051 0.000894600 9 6 -0.002467325 -0.000055325 0.001273543 10 1 0.000518707 -0.000005035 0.000541642 11 1 -0.000066647 0.000072618 -0.000677488 12 6 -0.002468252 0.000055293 0.001273653 13 1 -0.000066806 -0.000072533 -0.000677371 14 1 0.000518507 0.000004929 0.000541571 15 6 0.002067701 -0.000000051 0.000623183 16 1 0.000223580 -0.000000011 0.000203275 17 1 0.000020161 0.000000001 0.000026747 18 8 0.003718158 0.000190164 -0.000838049 19 8 0.003718351 -0.000190272 -0.000838174 20 6 0.009078344 0.000098193 -0.006814369 21 1 0.000535316 -0.000006281 -0.000341713 22 6 0.009078381 -0.000098311 -0.006814364 23 1 0.000535334 0.000006273 -0.000341726 ------------------------------------------------------------------- Cartesian Forces: Max 0.010061552 RMS 0.002923278 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 = 0.002804649 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.34960 # 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 -2.049314 -0.729865 -0.673016 2 6 0 -2.049313 0.729886 -0.673005 3 6 0 -1.332454 1.411883 0.238064 4 6 0 -1.332465 -1.411875 0.238052 5 1 0 -2.572470 -1.224654 -1.487057 6 1 0 -2.572480 1.224686 -1.487032 7 1 0 -1.187590 2.489260 0.172348 8 1 0 -1.187600 -2.489251 0.172326 9 6 0 -0.747823 -0.771388 1.462389 10 1 0 -1.341029 -1.130442 2.332134 11 1 0 0.281002 -1.154532 1.626934 12 6 0 -0.747789 0.771384 1.462383 13 1 0 0.281058 1.154488 1.626883 14 1 0 -1.340941 1.130470 2.332150 15 6 0 2.372196 -0.000009 0.391634 16 1 0 3.418404 -0.000014 0.057032 17 1 0 2.212274 -0.000008 1.476418 18 8 0 1.709331 -1.166733 -0.175424 19 8 0 1.709343 1.166722 -0.175424 20 6 0 0.805993 -0.672945 -1.134121 21 1 0 0.326929 -1.450432 -1.688211 22 6 0 0.805999 0.672944 -1.134121 23 1 0 0.326940 1.450435 -1.688207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459751 0.000000 3 C 2.435373 1.345011 0.000000 4 C 1.345011 2.435372 2.823758 0.000000 5 H 1.086817 2.180962 3.386002 2.132760 0.000000 6 H 2.180962 1.086817 2.132760 3.386002 2.449340 7 H 3.438019 2.133679 1.089057 3.904377 4.297054 8 H 2.133680 3.438019 3.904375 1.089057 2.504121 9 C 2.501111 2.916780 2.570494 1.500343 3.497716 10 H 3.113367 3.604628 3.293724 2.112925 4.013918 11 H 3.301588 3.777713 3.334469 2.144410 4.224235 12 C 2.916787 2.501113 1.500343 2.570496 4.001602 13 H 3.777692 3.301576 2.144409 3.334445 4.847634 14 H 3.604673 3.113394 2.112928 3.293757 4.652915 15 C 4.606074 4.606077 3.967550 3.967552 5.429452 16 H 5.564315 5.564319 4.959524 4.959524 6.306705 17 H 4.828445 4.828446 4.011489 4.011495 5.759836 18 O 3.816525 4.239358 4.009075 3.079543 4.478566 19 O 4.239357 3.816532 3.079546 4.009080 5.076710 20 C 2.892859 3.214551 3.286693 2.646107 3.441360 21 H 2.682605 3.380970 3.828437 2.542748 2.915125 22 C 3.214546 2.892867 2.646110 3.286694 3.890950 23 H 3.380962 2.682612 2.542753 3.828436 3.950081 6 7 8 9 10 6 H 0.000000 7 H 2.504119 0.000000 8 H 4.297056 4.978510 0.000000 9 C 4.001596 3.534038 2.192879 0.000000 10 H 4.652862 4.217874 2.556300 1.112326 0.000000 11 H 4.847661 4.189248 2.460518 1.110115 1.768861 12 C 3.497717 2.192878 3.534037 1.542772 2.173785 13 H 4.224225 2.460531 4.189215 2.189669 2.889541 14 H 4.013941 2.556281 4.217906 2.173785 2.260912 15 C 5.429464 4.349324 4.349318 3.387633 4.339522 16 H 6.306720 5.236885 5.236876 4.464022 5.395012 17 H 5.759842 4.410910 4.410909 3.058986 3.825714 18 O 5.076722 4.677540 3.203466 2.979317 3.948906 19 O 4.478581 3.203478 4.677537 3.532190 4.568323 20 C 3.890967 3.959895 2.996695 3.027523 4.102917 21 H 3.950101 4.612658 2.614296 3.397421 4.364361 22 C 3.441378 2.996708 3.959888 3.352956 4.458346 23 H 2.915144 2.614310 4.612650 4.002233 5.060256 11 12 13 14 15 11 H 0.000000 12 C 2.189667 0.000000 13 H 2.309020 1.110115 0.000000 14 H 2.889510 1.112326 1.768858 0.000000 15 C 2.689234 3.387603 2.689156 4.339467 0.000000 16 H 3.693345 4.463993 3.693271 5.394954 1.098413 17 H 2.255081 3.058956 2.255016 3.825650 1.096509 18 O 2.299732 3.532159 3.267467 4.568285 1.456773 19 O 3.267549 2.979296 2.299665 3.948858 1.456774 20 C 2.851485 3.352932 3.352344 4.458326 2.287741 21 H 3.328641 4.002215 4.216344 5.060252 3.257698 22 C 3.352419 3.027503 2.851419 4.102891 2.287742 23 H 4.216411 3.397406 3.328590 4.364342 3.257699 16 17 18 19 20 16 H 0.000000 17 H 1.862634 0.000000 18 O 2.082355 2.083933 0.000000 19 O 2.082354 2.083934 2.333456 0.000000 20 C 2.948962 3.040621 1.406750 2.262635 0.000000 21 H 3.834945 3.958929 2.068827 3.324017 1.068178 22 C 2.948962 3.040622 2.262635 1.406751 1.345889 23 H 3.834947 3.958929 3.324017 2.068827 2.246163 21 22 23 21 H 0.000000 22 C 2.246163 0.000000 23 H 2.900867 1.068178 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): 1.8101442 1.0182660 0.9611669 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 377.8390441850 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.430945872375E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=1.12D-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 -0.000972881 -0.000161868 0.000022353 2 6 -0.000972867 0.000162051 0.000022193 3 6 -0.009101829 0.001188387 0.005085846 4 6 -0.009101840 -0.001188258 0.005085872 5 1 0.000062538 0.000022959 -0.000112501 6 1 0.000062551 -0.000022953 -0.000112531 7 1 -0.001396043 0.000163933 0.000819026 8 1 -0.001396072 -0.000163929 0.000819017 9 6 -0.002436143 -0.000041831 0.001251015 10 1 0.000448837 -0.000009088 0.000475115 11 1 -0.000092438 0.000066446 -0.000601682 12 6 -0.002437003 0.000041809 0.001251145 13 1 -0.000092579 -0.000066367 -0.000601570 14 1 0.000448649 0.000008992 0.000475057 15 6 0.001966815 -0.000000047 0.000537706 16 1 0.000216989 -0.000000011 0.000207280 17 1 0.000000306 0.000000001 0.000017547 18 8 0.003719002 0.000177147 -0.001032976 19 8 0.003719177 -0.000177255 -0.001033083 20 6 0.008151682 0.000069208 -0.005947034 21 1 0.000525702 -0.000003277 -0.000340369 22 6 0.008151728 -0.000069319 -0.005947042 23 1 0.000525720 0.000003270 -0.000340382 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101840 RMS 0.002644837 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 = 0.003085422 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.60730 # 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 -2.051050 -0.730080 -0.673005 2 6 0 -2.051050 0.730100 -0.672995 3 6 0 -1.347579 1.413687 0.246512 4 6 0 -1.347591 -1.413678 0.246501 5 1 0 -2.571437 -1.224284 -1.489263 6 1 0 -2.571447 1.224317 -1.489239 7 1 0 -1.215189 2.493135 0.188526 8 1 0 -1.215200 -2.493125 0.188504 9 6 0 -0.752061 -0.771403 1.464509 10 1 0 -1.332886 -1.130905 2.342106 11 1 0 0.279630 -1.153438 1.615315 12 6 0 -0.752029 0.771399 1.464503 13 1 0 0.279683 1.153395 1.615267 14 1 0 -1.332802 1.130932 2.342121 15 6 0 2.375554 -0.000009 0.392510 16 1 0 3.422901 -0.000014 0.061369 17 1 0 2.212081 -0.000008 1.476738 18 8 0 1.714218 -1.166525 -0.176879 19 8 0 1.714230 1.166514 -0.176880 20 6 0 0.819490 -0.672809 -1.143851 21 1 0 0.337561 -1.450476 -1.695081 22 6 0 0.819497 0.672807 -1.143851 23 1 0 0.337572 1.450480 -1.695078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460180 0.000000 3 C 2.436415 1.344490 0.000000 4 C 1.344490 2.436414 2.827365 0.000000 5 H 1.086884 2.180990 3.386685 2.132263 0.000000 6 H 2.180990 1.086884 2.132263 3.386685 2.448601 7 H 3.439479 2.132879 1.089081 3.909486 4.298092 8 H 2.132879 3.439478 3.909485 1.089081 2.502847 9 C 2.501609 2.917329 2.571532 1.500239 3.498571 10 H 3.125271 3.615236 3.296465 2.114649 4.027669 11 H 3.293587 3.770431 3.333401 2.142248 4.215687 12 C 2.917334 2.501611 1.500239 2.571534 4.002216 13 H 3.770409 3.293575 2.142248 3.333378 4.839458 14 H 3.615278 3.125296 2.114651 3.296496 4.664844 15 C 4.611198 4.611201 3.985169 3.985171 5.432554 16 H 5.571037 5.571041 4.978987 4.978988 6.311529 17 H 4.829978 4.829979 4.022831 4.022836 5.760040 18 O 3.822809 4.245063 4.026332 3.100808 4.482469 19 O 4.245062 3.822816 3.100811 4.026337 5.079883 20 C 2.909464 3.229529 3.314025 2.679218 3.452800 21 H 2.696122 3.391908 3.848754 2.571154 2.925029 22 C 3.229524 2.909472 2.679222 3.314026 3.900859 23 H 3.391901 2.696130 2.571159 3.848754 3.957153 6 7 8 9 10 6 H 0.000000 7 H 2.502845 0.000000 8 H 4.298093 4.986260 0.000000 9 C 4.002211 3.535510 2.192490 0.000000 10 H 4.664795 4.217277 2.550979 1.112104 0.000000 11 H 4.839485 4.191384 2.462736 1.110442 1.768881 12 C 3.498572 2.192489 3.535508 1.542802 2.174015 13 H 4.215677 2.462749 4.191353 2.189081 2.889066 14 H 4.027690 2.550961 4.217308 2.174015 2.261837 15 C 5.432565 4.376163 4.376158 3.395027 4.339628 16 H 6.311544 5.267242 5.267233 4.471483 5.394274 17 H 5.760046 4.429608 4.429609 3.062897 3.820285 18 O 5.079895 4.701920 3.236489 2.988781 3.953656 19 O 4.482483 3.236501 4.701917 3.540096 4.572564 20 C 3.900876 3.992286 3.037876 3.046808 4.122435 21 H 3.957173 4.638003 2.654445 3.410488 4.380799 22 C 3.452818 3.037888 3.992279 3.370324 4.476385 23 H 2.925049 2.654460 4.637996 4.013360 5.074725 11 12 13 14 15 11 H 0.000000 12 C 2.189078 0.000000 13 H 2.306833 1.110442 0.000000 14 H 2.889036 1.112103 1.768878 0.000000 15 C 2.686735 3.394999 2.686661 4.339575 0.000000 16 H 3.691245 4.471455 3.691175 5.394218 1.098450 17 H 2.254766 3.062869 2.254704 3.820224 1.096483 18 O 2.295686 3.540065 3.263695 4.572527 1.456821 19 O 3.263773 2.988761 2.295623 3.953611 1.456822 20 C 2.852272 3.370300 3.352483 4.476365 2.287880 21 H 3.324201 4.013342 4.212114 5.074720 3.258114 22 C 3.352555 3.046789 2.852209 4.122411 2.287881 23 H 4.212179 3.410474 3.324153 4.380780 3.258114 16 17 18 19 20 16 H 0.000000 17 H 1.862621 0.000000 18 O 2.082573 2.084006 0.000000 19 O 2.082573 2.084006 2.333039 0.000000 20 C 2.946686 3.042936 1.406886 2.262455 0.000000 21 H 3.835138 3.959561 2.068997 3.323972 1.068119 22 C 2.946686 3.042936 2.262455 1.406886 1.345616 23 H 3.835139 3.959560 3.323973 2.068997 2.245985 21 22 23 21 H 0.000000 22 C 2.245985 0.000000 23 H 2.900956 1.068119 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): 1.8044696 1.0110016 0.9557540 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 377.3503174961 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.447683513041E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=3.26D-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 -0.000971511 -0.000125019 0.000047852 2 6 -0.000971483 0.000125181 0.000047698 3 6 -0.008202752 0.000899358 0.004543644 4 6 -0.008202739 -0.000899236 0.004543664 5 1 0.000042806 0.000015897 -0.000090238 6 1 0.000042824 -0.000015893 -0.000090268 7 1 -0.001269017 0.000118279 0.000740305 8 1 -0.001269040 -0.000118273 0.000740299 9 6 -0.002395243 -0.000032219 0.001213979 10 1 0.000380230 -0.000010882 0.000413421 11 1 -0.000114198 0.000060120 -0.000527631 12 6 -0.002396033 0.000032208 0.001214124 13 1 -0.000114322 -0.000060046 -0.000527524 14 1 0.000380054 0.000010796 0.000413375 15 6 0.001865942 -0.000000044 0.000459554 16 1 0.000209294 -0.000000010 0.000209428 17 1 -0.000017098 0.000000001 0.000008879 18 8 0.003702885 0.000154456 -0.001190066 19 8 0.003703040 -0.000154563 -0.001190157 20 6 0.007293189 0.000048944 -0.005162170 21 1 0.000504956 -0.000001368 -0.000327986 22 6 0.007293241 -0.000049048 -0.005162186 23 1 0.000504974 0.000001361 -0.000327998 ------------------------------------------------------------------- Cartesian Forces: Max 0.008202752 RMS 0.002389314 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= -0.0000018096 Current lowest Hessian eigenvalue = 0.0000034132 Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003370724 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.86500 # 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 -2.052984 -0.730251 -0.672937 2 6 0 -2.052983 0.730271 -0.672927 3 6 0 -1.362675 1.415185 0.254873 4 6 0 -1.362687 -1.415177 0.254862 5 1 0 -2.570702 -1.224009 -1.491235 6 1 0 -2.570711 1.224042 -1.491212 7 1 0 -1.242878 2.496519 0.204665 8 1 0 -1.242890 -2.496510 0.204643 9 6 0 -0.756680 -0.771405 1.466782 10 1 0 -1.325374 -1.131432 2.351790 11 1 0 0.277637 -1.152362 1.604082 12 6 0 -0.756650 0.771401 1.466777 13 1 0 0.277687 1.152321 1.604035 14 1 0 -1.325294 1.131456 2.351804 15 6 0 2.379086 -0.000009 0.393338 16 1 0 3.427724 -0.000015 0.066204 17 1 0 2.211496 -0.000008 1.476922 18 8 0 1.719604 -1.166330 -0.178698 19 8 0 1.719617 1.166319 -0.178698 20 6 0 0.832872 -0.672699 -1.153206 21 1 0 0.348803 -1.450473 -1.702325 22 6 0 0.832878 0.672697 -1.153206 23 1 0 0.348814 1.450477 -1.702322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460522 0.000000 3 C 2.437264 1.344041 0.000000 4 C 1.344041 2.437263 2.830362 0.000000 5 H 1.086941 2.181026 3.387266 2.131831 0.000000 6 H 2.181026 1.086941 2.131830 3.387266 2.448051 7 H 3.440712 2.132151 1.089107 3.913852 4.299014 8 H 2.132151 3.440712 3.913851 1.089107 2.501669 9 C 2.502099 2.917840 2.572379 1.500145 3.499342 10 H 3.136772 3.625503 3.299047 2.116368 4.040824 11 H 3.285543 3.763093 3.332160 2.140123 4.207037 12 C 2.917845 2.502100 1.500145 2.572381 4.002785 13 H 3.763072 3.285530 2.140123 3.332138 4.831249 14 H 3.625541 3.136795 2.116370 3.299077 4.676346 15 C 4.616648 4.616652 4.002840 4.002841 5.436009 16 H 5.578327 5.578332 4.998631 4.998631 6.317032 17 H 4.831246 4.831246 4.033717 4.033722 5.759996 18 O 3.829733 4.251326 4.043841 3.122565 4.486960 19 O 4.251325 3.829740 3.122569 4.043846 5.083627 20 C 2.926113 3.244558 3.341014 2.711901 3.464466 21 H 2.710524 3.403510 3.869338 2.600197 2.935874 22 C 3.244553 2.926120 2.711905 3.341015 3.911026 23 H 3.403504 2.710531 2.600202 3.869337 3.964973 6 7 8 9 10 6 H 0.000000 7 H 2.501667 0.000000 8 H 4.299016 4.993028 0.000000 9 C 4.002780 3.536758 2.192118 0.000000 10 H 4.676300 4.216513 2.545679 1.111877 0.000000 11 H 4.831276 4.193408 2.465190 1.110762 1.768941 12 C 3.499343 2.192117 3.536757 1.542807 2.174274 13 H 4.207027 2.465203 4.193378 2.188488 2.888680 14 H 4.040843 2.545662 4.216542 2.174274 2.262888 15 C 5.436021 4.403053 4.403048 3.402994 4.340355 16 H 6.317047 5.297771 5.297762 4.479498 5.394066 17 H 5.760002 4.447919 4.447920 3.066794 3.815097 18 O 5.083638 4.726493 3.269969 2.999259 3.959353 19 O 4.486974 3.269981 4.726490 3.548863 4.577663 20 C 3.911042 4.024487 3.078771 3.066066 4.141674 21 H 3.964992 4.663561 2.695219 3.424393 4.397784 22 C 3.464484 3.078783 4.024480 3.387694 4.494211 23 H 2.935893 2.695234 4.663554 4.025183 5.089694 11 12 13 14 15 11 H 0.000000 12 C 2.188485 0.000000 13 H 2.304683 1.110762 0.000000 14 H 2.888651 1.111877 1.768938 0.000000 15 C 2.685127 3.402967 2.685057 4.340304 0.000000 16 H 3.689989 4.479472 3.689923 5.394013 1.098480 17 H 2.254750 3.066768 2.254692 3.815038 1.096467 18 O 2.292982 3.548834 3.260890 4.577627 1.456862 19 O 3.260965 2.999240 2.292923 3.959310 1.456862 20 C 2.853243 3.387671 3.352806 4.494191 2.288031 21 H 3.320581 4.025165 4.208517 5.089688 3.258481 22 C 3.352875 3.066048 2.853183 4.141650 2.288032 23 H 4.208579 3.424380 3.320535 4.397767 3.258482 16 17 18 19 20 16 H 0.000000 17 H 1.862615 0.000000 18 O 2.082773 2.084068 0.000000 19 O 2.082773 2.084069 2.332650 0.000000 20 C 2.944949 3.044781 1.406994 2.262293 0.000000 21 H 3.835529 3.959935 2.069124 3.323879 1.068077 22 C 2.944949 3.044781 2.262293 1.406994 1.345396 23 H 3.835531 3.959934 3.323879 2.069124 2.245821 21 22 23 21 H 0.000000 22 C 2.245821 0.000000 23 H 2.900950 1.068076 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): 1.7990784 1.0035861 0.9501944 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 376.8569379947 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.462762677393E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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 -0.000976006 -0.000098370 0.000084857 2 6 -0.000975970 0.000098512 0.000084717 3 6 -0.007362390 0.000668909 0.004035525 4 6 -0.007362361 -0.000668797 0.004035544 5 1 0.000026487 0.000010916 -0.000071600 6 1 0.000026505 -0.000010913 -0.000071627 7 1 -0.001141202 0.000079813 0.000661051 8 1 -0.001141218 -0.000079806 0.000661044 9 6 -0.002345979 -0.000025736 0.001166049 10 1 0.000314461 -0.000011304 0.000357119 11 1 -0.000131667 0.000054063 -0.000456728 12 6 -0.002346695 0.000025735 0.001166204 13 1 -0.000131773 -0.000053995 -0.000456629 14 1 0.000314299 0.000011227 0.000357085 15 6 0.001767109 -0.000000041 0.000389237 16 1 0.000200634 -0.000000008 0.000209630 17 1 -0.000031583 0.000000000 0.000000819 18 8 0.003668173 0.000127183 -0.001309317 19 8 0.003668305 -0.000127286 -0.001309391 20 6 0.006503724 0.000034696 -0.004458590 21 1 0.000476677 -0.000000164 -0.000308192 22 6 0.006503777 -0.000034791 -0.004458606 23 1 0.000476693 0.000000157 -0.000308202 ------------------------------------------------------------------- Cartesian Forces: Max 0.007362390 RMS 0.002155863 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 = 0.003642958 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.12270 # 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 -2.055154 -0.730387 -0.672777 2 6 0 -2.055153 0.730408 -0.672767 3 6 0 -1.377717 1.416412 0.263120 4 6 0 -1.377729 -1.416403 0.263109 5 1 0 -2.570273 -1.223807 -1.492980 6 1 0 -2.570282 1.223839 -1.492958 7 1 0 -1.270447 2.499415 0.220618 8 1 0 -1.270459 -2.499405 0.220596 9 6 0 -0.761707 -0.771398 1.469203 10 1 0 -1.318618 -1.132000 2.361156 11 1 0 0.274993 -1.151305 1.593334 12 6 0 -0.761677 0.771394 1.469198 13 1 0 0.275040 1.151266 1.593290 14 1 0 -1.318541 1.132023 2.361169 15 6 0 2.382807 -0.000009 0.394116 16 1 0 3.432885 -0.000015 0.071559 17 1 0 2.210509 -0.000008 1.476956 18 8 0 1.725524 -1.166158 -0.180887 19 8 0 1.725537 1.166147 -0.180887 20 6 0 0.846133 -0.672610 -1.162180 21 1 0 0.360530 -1.450435 -1.709814 22 6 0 0.846140 0.672608 -1.162180 23 1 0 0.360542 1.450438 -1.709812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460794 0.000000 3 C 2.437943 1.343654 0.000000 4 C 1.343654 2.437942 2.832814 0.000000 5 H 1.086989 2.181067 3.387747 2.131457 0.000000 6 H 2.181066 1.086989 2.131456 3.387747 2.447646 7 H 3.441734 2.131499 1.089132 3.917517 4.299808 8 H 2.131499 3.441734 3.917516 1.089132 2.500603 9 C 2.502552 2.918298 2.573056 1.500058 3.500017 10 H 3.147782 3.635345 3.301461 2.118060 4.053324 11 H 3.277502 3.755748 3.330779 2.138051 4.198349 12 C 2.918302 2.502553 1.500058 2.573057 4.003292 13 H 3.755726 3.277490 2.138050 3.330758 4.823053 14 H 3.635381 3.147803 2.118062 3.301489 4.687348 15 C 4.622468 4.622471 4.020566 4.020567 5.439836 16 H 5.586237 5.586242 5.018451 5.018451 6.323239 17 H 4.832255 4.832256 4.044133 4.044137 5.759695 18 O 3.837367 4.258219 4.061639 3.144826 4.492081 19 O 4.258218 3.837374 3.144831 4.061644 5.087972 20 C 2.942843 3.259670 3.367641 2.744128 3.476361 21 H 2.725701 3.415709 3.890088 2.629663 2.947539 22 C 3.259665 2.942850 2.744133 3.367641 3.921441 23 H 3.415703 2.725709 2.629670 3.890087 3.973447 6 7 8 9 10 6 H 0.000000 7 H 2.500601 0.000000 8 H 4.299809 4.998820 0.000000 9 C 4.003288 3.537796 2.191770 0.000000 10 H 4.687306 4.215614 2.540495 1.111649 0.000000 11 H 4.823080 4.195294 2.467834 1.111073 1.769044 12 C 3.500017 2.191770 3.537795 1.542793 2.174553 13 H 4.198339 2.467846 4.195266 2.187894 2.888367 14 H 4.053342 2.540479 4.215642 2.174553 2.264023 15 C 5.439848 4.429841 4.429836 3.411572 4.341797 16 H 6.323254 5.328292 5.328284 4.488100 5.394481 17 H 5.759701 4.465709 4.465710 3.070695 3.810244 18 O 5.087983 4.751155 3.303733 3.010805 3.966100 19 O 4.492095 3.303745 4.751153 3.558547 4.583704 20 C 3.921457 4.056326 3.119169 3.085301 4.160659 21 H 3.973465 4.689133 2.736229 3.438991 4.415171 22 C 3.476378 3.119181 4.056320 3.405070 4.511838 23 H 2.947558 2.736245 4.689126 4.037590 5.105031 11 12 13 14 15 11 H 0.000000 12 C 2.187891 0.000000 13 H 2.302571 1.111073 0.000000 14 H 2.888340 1.111649 1.769042 0.000000 15 C 2.684491 3.411546 2.684425 4.341748 0.000000 16 H 3.689655 4.488075 3.689594 5.394430 1.098502 17 H 2.255051 3.070670 2.254997 3.810187 1.096462 18 O 2.291751 3.558519 3.259151 4.583669 1.456898 19 O 3.259222 3.010788 2.291696 3.966060 1.456898 20 C 2.854507 3.405048 3.353400 4.511819 2.288190 21 H 3.317768 4.037573 4.205551 5.105025 3.258813 22 C 3.353465 3.085285 2.854450 4.160636 2.288191 23 H 4.205611 3.438979 3.317725 4.415155 3.258814 16 17 18 19 20 16 H 0.000000 17 H 1.862617 0.000000 18 O 2.082954 2.084120 0.000000 19 O 2.082954 2.084121 2.332305 0.000000 20 C 2.943769 3.046137 1.407073 2.262148 0.000000 21 H 3.836192 3.960008 2.069213 3.323758 1.068048 22 C 2.943770 3.046138 2.262148 1.407073 1.345218 23 H 3.836194 3.960008 3.323758 2.069213 2.245670 21 22 23 21 H 0.000000 22 C 2.245670 0.000000 23 H 2.900873 1.068048 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): 1.7939719 0.9960193 0.9444737 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 376.3584247121 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.476311212644E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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 -0.000986316 -0.000078914 0.000129052 2 6 -0.000986276 0.000079034 0.000128925 3 6 -0.006578934 0.000488622 0.003561181 4 6 -0.006578891 -0.000488518 0.003561191 5 1 0.000012250 0.000007507 -0.000055572 6 1 0.000012272 -0.000007505 -0.000055600 7 1 -0.001015822 0.000048664 0.000583297 8 1 -0.001015836 -0.000048657 0.000583293 9 6 -0.002288238 -0.000021538 0.001109929 10 1 0.000252669 -0.000010947 0.000306399 11 1 -0.000144772 0.000048453 -0.000389901 12 6 -0.002288882 0.000021548 0.001110089 13 1 -0.000144865 -0.000048390 -0.000389809 14 1 0.000252521 0.000010880 0.000306373 15 6 0.001671634 -0.000000037 0.000326637 16 1 0.000191107 -0.000000008 0.000207779 17 1 -0.000042860 0.000000001 -0.000006598 18 8 0.003613262 0.000099195 -0.001391583 19 8 0.003613373 -0.000099295 -0.001391639 20 6 0.005782644 0.000024644 -0.003832980 21 1 0.000443624 0.000000570 -0.000283725 22 6 0.005782695 -0.000024732 -0.003833000 23 1 0.000443640 -0.000000577 -0.000283736 ------------------------------------------------------------------- Cartesian Forces: Max 0.006578934 RMS 0.001943270 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 = 0.003885300 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.38040 # 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 -2.057607 -0.730494 -0.672490 2 6 0 -2.057607 0.730516 -0.672480 3 6 0 -1.392672 1.417399 0.271221 4 6 0 -1.392684 -1.417390 0.271210 5 1 0 -2.570184 -1.223658 -1.494491 6 1 0 -2.570192 1.223691 -1.494469 7 1 0 -1.297688 2.501840 0.236241 8 1 0 -1.297701 -2.501830 0.236219 9 6 0 -0.767165 -0.771386 1.471764 10 1 0 -1.312738 -1.132594 2.370175 11 1 0 0.271675 -1.150265 1.583174 12 6 0 -0.767137 0.771381 1.471760 13 1 0 0.271719 1.150227 1.583133 14 1 0 -1.312665 1.132615 2.370187 15 6 0 2.386732 -0.000009 0.394840 16 1 0 3.438394 -0.000015 0.077439 17 1 0 2.209129 -0.000008 1.476828 18 8 0 1.732008 -1.166014 -0.183447 19 8 0 1.732021 1.166003 -0.183448 20 6 0 0.859271 -0.672538 -1.170770 21 1 0 0.372631 -1.450372 -1.717433 22 6 0 0.859278 0.672536 -1.170770 23 1 0 0.372643 1.450375 -1.717431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461010 0.000000 3 C 2.438478 1.343323 0.000000 4 C 1.343323 2.438477 2.834788 0.000000 5 H 1.087029 2.181108 3.388134 2.131135 0.000000 6 H 2.181108 1.087029 2.131135 3.388134 2.447349 7 H 3.442565 2.130924 1.089154 3.920536 4.300467 8 H 2.130925 3.442565 3.920536 1.089154 2.499659 9 C 2.502947 2.918687 2.573585 1.499976 3.500586 10 H 3.158215 3.644689 3.303704 2.119706 4.065108 11 H 3.269523 3.748448 3.329290 2.136047 4.189698 12 C 2.918690 2.502948 1.499976 2.573587 4.003724 13 H 3.748427 3.269511 2.136046 3.329269 4.814926 14 H 3.644722 3.158234 2.119708 3.303730 4.697778 15 C 4.628710 4.628713 4.038345 4.038346 5.444071 16 H 5.594821 5.594826 5.038434 5.038433 6.330187 17 H 4.833034 4.833034 4.054072 4.054077 5.759157 18 O 3.845781 4.265813 4.079752 3.167587 4.497890 19 O 4.265812 3.845788 3.167591 4.079757 5.092964 20 C 2.959700 3.274909 3.393880 2.775862 3.488508 21 H 2.741567 3.428447 3.910901 2.659346 2.959942 22 C 3.274904 2.959708 2.775867 3.393880 3.932118 23 H 3.428441 2.741575 2.659353 3.910901 3.982510 6 7 8 9 10 6 H 0.000000 7 H 2.499657 0.000000 8 H 4.300468 5.003670 0.000000 9 C 4.003721 3.538640 2.191456 0.000000 10 H 4.697738 4.214618 2.535508 1.111424 0.000000 11 H 4.814952 4.197022 2.470619 1.111372 1.769193 12 C 3.500586 2.191455 3.538640 1.542767 2.174846 13 H 4.189688 2.470630 4.196996 2.187299 2.888115 14 H 4.065124 2.535493 4.214645 2.174845 2.265210 15 C 5.444082 4.456384 4.456379 3.420797 4.344050 16 H 6.330202 5.358635 5.358627 4.497319 5.395612 17 H 5.759162 4.482864 4.482865 3.074633 3.805833 18 O 5.092975 4.775809 3.337613 3.023462 3.973988 19 O 4.497904 3.337625 4.775807 3.569192 4.590762 20 C 3.932134 4.087643 3.158870 3.104521 4.179422 21 H 3.982528 4.714529 2.777108 3.454148 4.432831 22 C 3.488526 3.158882 4.087637 3.422457 4.529286 23 H 2.959961 2.777124 4.714523 4.050475 5.120621 11 12 13 14 15 11 H 0.000000 12 C 2.187297 0.000000 13 H 2.300492 1.111373 0.000000 14 H 2.888090 1.111424 1.769191 0.000000 15 C 2.684901 3.420773 2.684840 4.344004 0.000000 16 H 3.690315 4.497296 3.690258 5.395563 1.098515 17 H 2.255688 3.074610 2.255637 3.805779 1.096468 18 O 2.292111 3.569165 3.258561 4.590727 1.456930 19 O 3.258629 3.023447 2.292060 3.973950 1.456931 20 C 2.856169 3.422436 3.354351 4.529267 2.288355 21 H 3.315760 4.050458 4.203217 5.120614 3.259119 22 C 3.354413 3.104506 2.856115 4.179400 2.288355 23 H 4.203275 3.454137 3.315719 4.432815 3.259120 16 17 18 19 20 16 H 0.000000 17 H 1.862628 0.000000 18 O 2.083115 2.084161 0.000000 19 O 2.083115 2.084161 2.332017 0.000000 20 C 2.943159 3.046996 1.407123 2.262019 0.000000 21 H 3.837188 3.959746 2.069271 3.323624 1.068029 22 C 2.943160 3.046997 2.262019 1.407123 1.345073 23 H 3.837189 3.959745 3.323624 2.069271 2.245530 21 22 23 21 H 0.000000 22 C 2.245530 0.000000 23 H 2.900748 1.068029 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): 1.7891517 0.9883018 0.9385793 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 375.8542970270 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.488455202545E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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 -0.001001899 -0.000064417 0.000176247 2 6 -0.001001848 0.000064519 0.000176131 3 6 -0.005850904 0.000350223 0.003120517 4 6 -0.005850850 -0.000350129 0.003120522 5 1 -0.000000791 0.000005242 -0.000041509 6 1 -0.000000769 -0.000005241 -0.000041534 7 1 -0.000895229 0.000024536 0.000508583 8 1 -0.000895241 -0.000024530 0.000508580 9 6 -0.002221165 -0.000018847 0.001047621 10 1 0.000195685 -0.000010177 0.000261217 11 1 -0.000153588 0.000043298 -0.000327779 12 6 -0.002221739 0.000018866 0.001047780 13 1 -0.000153667 -0.000043239 -0.000327694 14 1 0.000195551 0.000010119 0.000261200 15 6 0.001580303 -0.000000034 0.000271187 16 1 0.000180818 -0.000000007 0.000203787 17 1 -0.000050783 0.000000000 -0.000013366 18 8 0.003536996 0.000073147 -0.001438495 19 8 0.003537088 -0.000073244 -0.001438537 20 6 0.005128060 0.000017519 -0.003280551 21 1 0.000407924 0.000000979 -0.000256663 22 6 0.005128111 -0.000017599 -0.003280573 23 1 0.000407938 -0.000000984 -0.000256672 ------------------------------------------------------------------- Cartesian Forces: Max 0.005850904 RMS 0.001750098 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 = 0.004080917 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.63809 # 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 -2.060397 -0.730580 -0.672042 2 6 0 -2.060397 0.730602 -0.672032 3 6 0 -1.407501 1.418180 0.279135 4 6 0 -1.407512 -1.418171 0.279124 5 1 0 -2.570489 -1.223549 -1.495749 6 1 0 -2.570496 1.223581 -1.495727 7 1 0 -1.324401 2.503823 0.251394 8 1 0 -1.324413 -2.503813 0.251372 9 6 0 -0.773072 -0.771370 1.474459 10 1 0 -1.307846 -1.133201 2.378819 11 1 0 0.267673 -1.149238 1.573702 12 6 0 -0.773046 0.771366 1.474455 13 1 0 0.267714 1.149201 1.573663 14 1 0 -1.307777 1.133220 2.378831 15 6 0 2.390879 -0.000010 0.395509 16 1 0 3.444259 -0.000015 0.083839 17 1 0 2.207379 -0.000008 1.476528 18 8 0 1.739079 -1.165902 -0.186373 19 8 0 1.739092 1.165890 -0.186374 20 6 0 0.872283 -0.672479 -1.178974 21 1 0 0.385002 -1.450293 -1.725074 22 6 0 0.872290 0.672476 -1.178973 23 1 0 0.385014 1.450296 -1.725072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461182 0.000000 3 C 2.438889 1.343040 0.000000 4 C 1.343040 2.438889 2.836351 0.000000 5 H 1.087062 2.181148 3.388434 2.130860 0.000000 6 H 2.181148 1.087062 2.130860 3.388434 2.447130 7 H 3.443223 2.130427 1.089172 3.922972 4.300993 8 H 2.130427 3.443223 3.922971 1.089172 2.498842 9 C 2.503265 2.918997 2.573991 1.499897 3.501043 10 H 3.167994 3.653462 3.305775 2.121288 4.076114 11 H 3.261679 3.741260 3.327723 2.134128 4.181173 12 C 2.919000 2.503266 1.499897 2.573992 4.004072 13 H 3.741239 3.261667 2.134127 3.327704 4.806935 14 H 3.653493 3.168012 2.121290 3.305799 4.707565 15 C 4.635435 4.635439 4.056167 4.056168 5.448768 16 H 5.604135 5.604140 5.058556 5.058556 6.337928 17 H 4.833632 4.833633 4.063540 4.063545 5.758428 18 O 3.855048 4.274178 4.098187 3.190824 4.504460 19 O 4.274177 3.855055 3.190829 4.098192 5.098663 20 C 2.976738 3.290324 3.419700 2.807057 3.500957 21 H 2.758050 3.441681 3.931673 2.689042 2.973033 22 C 3.290319 2.976746 2.807062 3.419700 3.943093 23 H 3.441676 2.758058 2.689049 3.931673 3.992121 6 7 8 9 10 6 H 0.000000 7 H 2.498841 0.000000 8 H 4.300994 5.007635 0.000000 9 C 4.004069 3.539313 2.191182 0.000000 10 H 4.707528 4.213567 2.530787 1.111203 0.000000 11 H 4.806960 4.198576 2.473493 1.111658 1.769387 12 C 3.501044 2.191181 3.539312 1.542736 2.175146 13 H 4.181163 2.473504 4.198552 2.186704 2.887911 14 H 4.076129 2.530773 4.213593 2.175146 2.266420 15 C 5.448779 4.482549 4.482545 3.430703 4.347208 16 H 6.337941 5.388636 5.388628 4.507183 5.397551 17 H 5.758434 4.499287 4.499289 3.078651 3.801981 18 O 5.098673 4.800356 3.371440 3.037255 3.983094 19 O 4.504473 3.371452 4.800355 3.580826 4.598899 20 C 3.943108 4.118284 3.197679 3.123728 4.197990 21 H 3.992138 4.739569 2.817507 3.469738 4.450643 22 C 3.500974 3.197691 4.118277 3.439856 4.546576 23 H 2.973052 2.817523 4.739562 4.063737 5.136356 11 12 13 14 15 11 H 0.000000 12 C 2.186702 0.000000 13 H 2.298439 1.111658 0.000000 14 H 2.887886 1.111203 1.769385 0.000000 15 C 2.686424 3.430680 2.686366 4.347164 0.000000 16 H 3.692033 4.507162 3.691980 5.397505 1.098521 17 H 2.256686 3.078629 2.256638 3.801931 1.096483 18 O 2.294162 3.580799 3.259194 4.598865 1.456961 19 O 3.259258 3.037242 2.294114 3.983058 1.456961 20 C 2.858335 3.439837 3.355746 4.546557 2.288524 21 H 3.314562 4.063721 4.201523 5.136348 3.259408 22 C 3.355805 3.123714 2.858284 4.197969 2.288525 23 H 4.201577 3.469729 3.314524 4.450629 3.259408 16 17 18 19 20 16 H 0.000000 17 H 1.862648 0.000000 18 O 2.083254 2.084191 0.000000 19 O 2.083254 2.084192 2.331792 0.000000 20 C 2.943122 3.047357 1.407145 2.261905 0.000000 21 H 3.838559 3.959121 2.069300 3.323488 1.068019 22 C 2.943122 3.047357 2.261905 1.407145 1.344955 23 H 3.838560 3.959121 3.323488 2.069301 2.245401 21 22 23 21 H 0.000000 22 C 2.245401 0.000000 23 H 2.900589 1.068019 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): 1.7846201 0.9804360 0.9325009 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 375.3441465466 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.499316807043E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 -0.001021700 -0.000053223 0.000222643 2 6 -0.001021646 0.000053309 0.000222541 3 6 -0.005177124 0.000245979 0.002713566 4 6 -0.005177064 -0.000245894 0.002713568 5 1 -0.000013142 0.000003770 -0.000029034 6 1 -0.000013119 -0.000003769 -0.000029058 7 1 -0.000781129 0.000006845 0.000438081 8 1 -0.000781138 -0.000006839 0.000438080 9 6 -0.002143752 -0.000017003 0.000980604 10 1 0.000144118 -0.000009215 0.000221377 11 1 -0.000158314 0.000038524 -0.000270804 12 6 -0.002144257 0.000017029 0.000980759 13 1 -0.000158380 -0.000038472 -0.000270727 14 1 0.000143999 0.000009166 0.000221365 15 6 0.001493541 -0.000000030 0.000222066 16 1 0.000169880 -0.000000006 0.000197594 17 1 -0.000055340 0.000000000 -0.000019474 18 8 0.003438921 0.000050578 -0.001452361 19 8 0.003438996 -0.000050670 -0.001452391 20 6 0.004537080 0.000012465 -0.002795590 21 1 0.000371214 0.000001164 -0.000228591 22 6 0.004537127 -0.000012537 -0.002795610 23 1 0.000371228 -0.000001169 -0.000228602 ------------------------------------------------------------------- Cartesian Forces: Max 0.005177124 RMS 0.001574793 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 = 0.004213243 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.89577 # 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 -2.063584 -0.730648 -0.671402 2 6 0 -2.063583 0.730670 -0.671392 3 6 0 -1.422155 1.418787 0.286821 4 6 0 -1.422166 -1.418777 0.286810 5 1 0 -2.571263 -1.223466 -1.496725 6 1 0 -2.571269 1.223498 -1.496705 7 1 0 -1.350386 2.505402 0.265942 8 1 0 -1.350399 -2.505392 0.265920 9 6 0 -0.779439 -0.771354 1.477275 10 1 0 -1.304045 -1.133807 2.387064 11 1 0 0.262988 -1.148223 1.565014 12 6 0 -0.779414 0.771350 1.477271 13 1 0 0.263027 1.148188 1.564977 14 1 0 -1.303980 1.133825 2.387075 15 6 0 2.395268 -0.000010 0.396116 16 1 0 3.450485 -0.000015 0.090733 17 1 0 2.205306 -0.000008 1.476045 18 8 0 1.746748 -1.165822 -0.189650 19 8 0 1.746762 1.165810 -0.189651 20 6 0 0.885167 -0.672430 -1.186789 21 1 0 0.397549 -1.450204 -1.732638 22 6 0 0.885174 0.672427 -1.186788 23 1 0 0.397563 1.450206 -1.732636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461318 0.000000 3 C 2.439199 1.342799 0.000000 4 C 1.342799 2.439199 2.837564 0.000000 5 H 1.087091 2.181183 3.388655 2.130626 0.000000 6 H 2.181183 1.087091 2.130626 3.388655 2.446964 7 H 3.443731 2.130004 1.089183 3.924891 4.301394 8 H 2.130005 3.443731 3.924890 1.089183 2.498151 9 C 2.503497 2.919225 2.574292 1.499820 3.501388 10 H 3.177051 3.661602 3.307674 2.122788 4.086282 11 H 3.254053 3.734258 3.326112 2.132311 4.172875 12 C 2.919227 2.503498 1.499820 2.574293 4.004331 13 H 3.734238 3.254041 2.132310 3.326093 4.799163 14 H 3.661630 3.177067 2.122789 3.307696 4.716644 15 C 4.642714 4.642717 4.074021 4.074022 5.454001 16 H 5.614234 5.614239 5.078786 5.078785 6.346519 17 H 4.834126 4.834127 4.072555 4.072559 5.757588 18 O 3.865242 4.283384 4.116938 3.214502 4.511872 19 O 4.283383 3.865249 3.214507 4.116942 5.105137 20 C 2.994018 3.305971 3.445062 2.837660 3.513774 21 H 2.775096 3.455376 3.952296 2.718552 2.986789 22 C 3.305967 2.994026 2.837665 3.445062 3.954419 23 H 3.455371 2.775105 2.718560 3.952296 4.002262 6 7 8 9 10 6 H 0.000000 7 H 2.498150 0.000000 8 H 4.301394 5.010794 0.000000 9 C 4.004329 3.539836 2.190951 0.000000 10 H 4.716610 4.212499 2.526390 1.110991 0.000000 11 H 4.799187 4.199945 2.476403 1.111928 1.769624 12 C 3.501388 2.190950 3.539835 1.542704 2.175451 13 H 4.172865 2.476414 4.199922 2.186108 2.887740 14 H 4.086296 2.526378 4.212523 2.175450 2.267632 15 C 5.454011 4.508210 4.508206 3.441315 4.351355 16 H 6.346532 5.418134 5.418126 4.517712 5.400387 17 H 5.757593 4.514906 4.514907 3.082804 3.798816 18 O 5.105146 4.824696 3.405043 3.052191 3.993473 19 O 4.511885 3.405055 4.824695 3.593458 4.608158 20 C 3.954434 4.148101 3.235409 3.142919 4.216390 21 H 4.002278 4.764076 2.857093 3.485640 4.468499 22 C 3.513791 3.235421 4.148094 3.457265 4.563725 23 H 2.986808 2.857110 4.764069 4.077278 5.152138 11 12 13 14 15 11 H 0.000000 12 C 2.186106 0.000000 13 H 2.296411 1.111928 0.000000 14 H 2.887718 1.110990 1.769622 0.000000 15 C 2.689114 3.441294 2.689061 4.351314 0.000000 16 H 3.694864 4.517692 3.694815 5.400344 1.098518 17 H 2.258076 3.082783 2.258032 3.798768 1.096509 18 O 2.297977 3.593433 3.261102 4.608126 1.456990 19 O 3.261162 3.052179 2.297934 3.993440 1.456990 20 C 2.861101 3.457246 3.357666 4.563707 2.288699 21 H 3.314183 4.077262 4.200477 5.152130 3.259684 22 C 3.357722 3.142906 2.861054 4.216371 2.288699 23 H 4.200529 3.485632 3.314147 4.468486 3.259685 16 17 18 19 20 16 H 0.000000 17 H 1.862675 0.000000 18 O 2.083372 2.084211 0.000000 19 O 2.083372 2.084211 2.331632 0.000000 20 C 2.943647 3.047228 1.407140 2.261804 0.000000 21 H 3.840331 3.958118 2.069305 3.323359 1.068015 22 C 2.943648 3.047228 2.261804 1.407140 1.344857 23 H 3.840333 3.958117 3.323359 2.069305 2.245282 21 22 23 21 H 0.000000 22 C 2.245282 0.000000 23 H 2.900410 1.068014 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): 1.7803809 0.9724267 0.9262311 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 374.8276999588 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.509012769141E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=1.43D-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 -0.001044121 -0.000044144 0.000265048 2 6 -0.001044064 0.000044215 0.000264959 3 6 -0.004556700 0.000168997 0.002340403 4 6 -0.004556640 -0.000168924 0.002340404 5 1 -0.000025008 0.000002821 -0.000017969 6 1 -0.000024986 -0.000002820 -0.000017990 7 1 -0.000674750 -0.000005176 0.000372649 8 1 -0.000674757 0.000005183 0.000372649 9 6 -0.002055295 -0.000015501 0.000909983 10 1 0.000098417 -0.000008190 0.000186570 11 1 -0.000159252 0.000034043 -0.000219309 12 6 -0.002055736 0.000015532 0.000910130 13 1 -0.000159307 -0.000033995 -0.000219240 14 1 0.000098312 0.000008148 0.000186564 15 6 0.001411548 -0.000000028 0.000178343 16 1 0.000158450 -0.000000005 0.000189200 17 1 -0.000056640 0.000000000 -0.000024896 18 8 0.003319405 0.000032210 -0.001436154 19 8 0.003319462 -0.000032296 -0.001436173 20 6 0.004006052 0.000008841 -0.002371860 21 1 0.000334751 0.000001199 -0.000200713 22 6 0.004006095 -0.000008907 -0.002371877 23 1 0.000334764 -0.000001203 -0.000200722 ------------------------------------------------------------------- Cartesian Forces: Max 0.004556700 RMS 0.001415781 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 = 0.004267443 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.15346 # 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 -2.067231 -0.730702 -0.670543 2 6 0 -2.067230 0.730724 -0.670534 3 6 0 -1.436585 1.419248 0.294235 4 6 0 -1.436597 -1.419238 0.294224 5 1 0 -2.572596 -1.223400 -1.497389 6 1 0 -2.572602 1.223433 -1.497370 7 1 0 -1.375457 2.506622 0.279757 8 1 0 -1.375471 -2.506613 0.279735 9 6 0 -0.786263 -0.771340 1.480198 10 1 0 -1.301418 -1.134402 2.394885 11 1 0 0.257636 -1.147221 1.557195 12 6 0 -0.786240 0.771336 1.480195 13 1 0 0.257673 1.147188 1.557161 14 1 0 -1.301356 1.134418 2.394895 15 6 0 2.399922 -0.000010 0.396656 16 1 0 3.457071 -0.000016 0.098072 17 1 0 2.202979 -0.000008 1.475369 18 8 0 1.755021 -1.165773 -0.193254 19 8 0 1.755034 1.165761 -0.193255 20 6 0 0.897922 -0.672390 -1.194212 21 1 0 0.410190 -1.450109 -1.740037 22 6 0 0.897929 0.672387 -1.194212 23 1 0 0.410203 1.450112 -1.740036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461426 0.000000 3 C 2.439425 1.342594 0.000000 4 C 1.342594 2.439425 2.838487 0.000000 5 H 1.087115 2.181211 3.388809 2.130428 0.000000 6 H 2.181211 1.087115 2.130428 3.388809 2.446832 7 H 3.444109 2.129652 1.089187 3.926364 4.301680 8 H 2.129652 3.444109 3.926363 1.089187 2.497581 9 C 2.503641 2.919370 2.574510 1.499747 3.501624 10 H 3.185325 3.669055 3.309401 2.124190 4.095560 11 H 3.246739 3.727527 3.324488 2.130614 4.164914 12 C 2.919371 2.503641 1.499747 2.574511 4.004503 13 H 3.727508 3.246728 2.130613 3.324470 4.791700 14 H 3.669080 3.185340 2.124191 3.309422 4.724959 15 C 4.650622 4.650625 4.091891 4.091892 5.459856 16 H 5.625174 5.625179 5.099085 5.099083 6.356025 17 H 4.834619 4.834620 4.081151 4.081155 5.756744 18 O 3.876429 4.293494 4.135980 3.238565 4.520216 19 O 4.293494 3.876436 3.238570 4.135984 5.112459 20 C 3.011605 3.321911 3.469921 2.867613 3.527042 21 H 2.792665 3.469506 3.972663 2.747688 3.001214 22 C 3.321907 3.011613 2.867619 3.469921 3.966166 23 H 3.469502 2.792674 2.747697 3.972663 4.012933 6 7 8 9 10 6 H 0.000000 7 H 2.497581 0.000000 8 H 4.301681 5.013235 0.000000 9 C 4.004501 3.540232 2.190765 0.000000 10 H 4.724928 4.211450 2.522361 1.110789 0.000000 11 H 4.791723 4.201121 2.479293 1.112179 1.769898 12 C 3.501624 2.190765 3.540232 1.542675 2.175754 13 H 4.164904 2.479303 4.201099 2.185514 2.887594 14 H 4.095573 2.522350 4.211473 2.175754 2.268821 15 C 5.459866 4.533251 4.533246 3.452650 4.356568 16 H 6.356038 5.446979 5.446971 4.528918 5.404202 17 H 5.756749 4.529668 4.529670 3.087158 3.796467 18 O 5.112469 4.848724 3.438247 3.068248 4.005155 19 O 4.520229 3.438259 4.848722 3.607076 4.618563 20 C 3.966180 4.176956 3.271881 3.162079 4.234640 21 H 4.012949 4.787883 2.895558 3.501734 4.486296 22 C 3.527059 3.271894 4.176949 3.474669 4.580746 23 H 3.001232 2.895576 4.787878 4.091000 5.167875 11 12 13 14 15 11 H 0.000000 12 C 2.185513 0.000000 13 H 2.294408 1.112179 0.000000 14 H 2.887573 1.110788 1.769896 0.000000 15 C 2.693015 3.452631 2.692966 4.356529 0.000000 16 H 3.698851 4.528900 3.698806 5.404162 1.098506 17 H 2.259901 3.087139 2.259860 3.796422 1.096543 18 O 2.303601 3.607053 3.264321 4.618532 1.457016 19 O 3.264378 3.068237 2.303561 4.005125 1.457017 20 C 2.864555 3.474651 3.360184 4.580729 2.288877 21 H 3.314627 4.090985 4.200087 5.167866 3.259951 22 C 3.360237 3.162067 2.864511 4.234622 2.288878 23 H 4.200136 3.501728 3.314595 4.486285 3.259952 16 17 18 19 20 16 H 0.000000 17 H 1.862711 0.000000 18 O 2.083468 2.084221 0.000000 19 O 2.083468 2.084221 2.331534 0.000000 20 C 2.944712 3.046626 1.407111 2.261715 0.000000 21 H 3.842513 3.956731 2.069288 3.323239 1.068015 22 C 2.944712 3.046626 2.261715 1.407111 1.344777 23 H 3.842514 3.956731 3.323239 2.069289 2.245174 21 22 23 21 H 0.000000 22 C 2.245174 0.000000 23 H 2.900221 1.068015 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): 1.7764390 0.9642814 0.9197667 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 374.3048791753 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.517653458028E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=5.18D-07 Max=5.43D-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 -0.001067051 -0.000036392 0.000301003 2 6 -0.001066998 0.000036451 0.000300926 3 6 -0.003988954 0.000113351 0.002001059 4 6 -0.003988897 -0.000113288 0.002001060 5 1 -0.000036375 0.000002196 -0.000008244 6 1 -0.000036355 -0.000002195 -0.000008261 7 1 -0.000576970 -0.000012419 0.000312897 8 1 -0.000576975 0.000012426 0.000312898 9 6 -0.001955656 -0.000014035 0.000836602 10 1 0.000058880 -0.000007171 0.000156413 11 1 -0.000156811 0.000029784 -0.000173551 12 6 -0.001956036 0.000014069 0.000836738 13 1 -0.000156857 -0.000029741 -0.000173490 14 1 0.000058788 0.000007136 0.000156410 15 6 0.001334400 -0.000000026 0.000139123 16 1 0.000146733 -0.000000004 0.000178682 17 1 -0.000054893 0.000000000 -0.000029578 18 8 0.003179728 0.000018125 -0.001393395 19 8 0.003179770 -0.000018206 -0.001393403 20 6 0.003530766 0.000006236 -0.002003031 21 1 0.000299476 0.000001135 -0.000173901 22 6 0.003530804 -0.000006294 -0.002003048 23 1 0.000299486 -0.000001139 -0.000173907 ------------------------------------------------------------------- Cartesian Forces: Max 0.003988954 RMS 0.001271544 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 = 0.004234251 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.41113 # 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 -2.071405 -0.730744 -0.669445 2 6 0 -2.071404 0.730767 -0.669437 3 6 0 -1.450741 1.419591 0.301331 4 6 0 -1.450752 -1.419581 0.301320 5 1 0 -2.574589 -1.223345 -1.497707 6 1 0 -2.574593 1.223378 -1.497688 7 1 0 -1.399440 2.507534 0.292722 8 1 0 -1.399454 -2.507524 0.292700 9 6 0 -0.793530 -0.771328 1.483207 10 1 0 -1.300024 -1.134976 2.402259 11 1 0 0.251647 -1.146236 1.550316 12 6 0 -0.793508 0.771324 1.483204 13 1 0 0.251682 1.146205 1.550285 14 1 0 -1.299966 1.134990 2.402269 15 6 0 2.404865 -0.000010 0.397119 16 1 0 3.464014 -0.000016 0.105782 17 1 0 2.200495 -0.000008 1.474492 18 8 0 1.763887 -1.165753 -0.197153 19 8 0 1.763900 1.165740 -0.197153 20 6 0 0.910547 -0.672357 -1.201240 21 1 0 0.422847 -1.450014 -1.747190 22 6 0 0.910554 0.672354 -1.201240 23 1 0 0.422861 1.450017 -1.747189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461511 0.000000 3 C 2.439585 1.342420 0.000000 4 C 1.342420 2.439585 2.839173 0.000000 5 H 1.087137 2.181233 3.388906 2.130262 0.000000 6 H 2.181233 1.087137 2.130261 3.388906 2.446723 7 H 3.444380 2.129364 1.089186 3.927460 4.301868 8 H 2.129364 3.444380 3.927460 1.089186 2.497122 9 C 2.503702 2.919439 2.574662 1.499677 3.501762 10 H 3.192773 3.675777 3.310956 2.125480 4.103908 11 H 3.239838 3.721157 3.322884 2.129055 4.157403 12 C 2.919440 2.503702 1.499677 2.574662 4.004595 13 H 3.721138 3.239827 2.129054 3.322868 4.784644 14 H 3.675801 3.192787 2.125481 3.310975 4.732464 15 C 4.659242 4.659245 4.109762 4.109762 5.466432 16 H 5.637004 5.637008 5.119409 5.119407 6.366509 17 H 4.835243 4.835244 4.089388 4.089392 5.756036 18 O 3.888670 4.304566 4.155276 3.262944 4.529583 19 O 4.304565 3.888677 3.262950 4.155280 5.120708 20 C 3.029564 3.338204 3.494231 2.896854 3.540855 21 H 2.810725 3.484056 3.992669 2.776273 3.016329 22 C 3.338199 3.029571 2.896860 3.494230 3.978416 23 H 3.484051 2.810734 2.776282 3.992669 4.024153 6 7 8 9 10 6 H 0.000000 7 H 2.497121 0.000000 8 H 4.301869 5.015059 0.000000 9 C 4.004594 3.540525 2.190623 0.000000 10 H 4.732436 4.210453 2.518733 1.110600 0.000000 11 H 4.784667 4.202103 2.482104 1.112410 1.770203 12 C 3.501762 2.190623 3.540525 1.542652 2.176052 13 H 4.157394 2.482113 4.202083 2.184925 2.887462 14 H 4.103919 2.518722 4.210474 2.176051 2.269966 15 C 5.466442 4.557567 4.557563 3.464715 4.362905 16 H 6.366521 5.475029 5.475021 4.540804 5.409067 17 H 5.756040 4.543554 4.543556 3.091795 3.795068 18 O 5.120717 4.872335 3.470883 3.085378 4.018138 19 O 4.529596 3.470895 4.872334 3.621642 4.630105 20 C 3.978429 4.204720 3.306932 3.181183 4.252746 21 H 4.024168 4.810838 2.932620 3.517904 4.503938 22 C 3.540871 3.306945 4.204714 3.492044 4.597641 23 H 3.016347 2.932637 4.810832 4.104806 5.183477 11 12 13 14 15 11 H 0.000000 12 C 2.184923 0.000000 13 H 2.292441 1.112410 0.000000 14 H 2.887442 1.110600 1.770201 0.000000 15 C 2.698156 3.464697 2.698110 4.362869 0.000000 16 H 3.704025 4.540788 3.703983 5.409029 1.098487 17 H 2.262210 3.091777 2.262172 3.795026 1.096585 18 O 2.311038 3.621620 3.268860 4.630076 1.457041 19 O 3.268913 3.085369 2.311001 4.018111 1.457041 20 C 2.868757 3.492027 3.363355 4.597624 2.289058 21 H 3.315891 4.104791 4.200356 5.183468 3.260210 22 C 3.363404 3.181173 2.868716 4.252729 2.289059 23 H 4.200402 3.517899 3.315861 4.503928 3.260211 16 17 18 19 20 16 H 0.000000 17 H 1.862752 0.000000 18 O 2.083542 2.084222 0.000000 19 O 2.083542 2.084222 2.331493 0.000000 20 C 2.946276 3.045580 1.407060 2.261637 0.000000 21 H 3.845088 3.954969 2.069253 3.323132 1.068019 22 C 2.946276 3.045580 2.261637 1.407060 1.344711 23 H 3.845089 3.954969 3.323132 2.069253 2.245076 21 22 23 21 H 0.000000 22 C 2.245076 0.000000 23 H 2.900031 1.068019 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): 1.7728013 0.9560115 0.9131087 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 373.7758529166 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.525342313056E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-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=6.07D-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= 49 RMS=1.00D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-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 -0.001088013 -0.000029487 0.000328845 2 6 -0.001087965 0.000029536 0.000328781 3 6 -0.003473321 0.000074121 0.001695401 4 6 -0.003473267 -0.000074065 0.001695403 5 1 -0.000047087 0.000001761 0.000000156 6 1 -0.000047068 -0.000001760 0.000000141 7 1 -0.000488389 -0.000015834 0.000259221 8 1 -0.000488392 0.000015839 0.000259222 9 6 -0.001845389 -0.000012438 0.000761159 10 1 0.000025666 -0.000006197 0.000130470 11 1 -0.000151490 0.000025716 -0.000133701 12 6 -0.001845711 0.000012474 0.000761280 13 1 -0.000151528 -0.000025680 -0.000133649 14 1 0.000025587 0.000006168 0.000130470 15 6 0.001262105 -0.000000022 0.000103618 16 1 0.000134988 -0.000000003 0.000166201 17 1 -0.000050413 0.000000000 -0.000033438 18 8 0.003022028 0.000008017 -0.001328073 19 8 0.003022057 -0.000008091 -0.001328075 20 6 0.003106727 0.000004343 -0.001682945 21 1 0.000266055 0.000001014 -0.000148764 22 6 0.003106757 -0.000004395 -0.001682955 23 1 0.000266064 -0.000001017 -0.000148769 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473321 RMS 0.001140680 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 = 0.004113059 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.66881 # 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 -2.076172 -0.730778 -0.668093 2 6 0 -2.076170 0.730800 -0.668085 3 6 0 -1.464574 1.419840 0.308066 4 6 0 -1.464585 -1.419830 0.308054 5 1 0 -2.577344 -1.223297 -1.497647 6 1 0 -2.577348 1.223330 -1.497629 7 1 0 -1.422185 2.508190 0.304741 8 1 0 -1.422198 -2.508179 0.304719 9 6 0 -0.801210 -0.771319 1.486273 10 1 0 -1.299891 -1.135517 2.409165 11 1 0 0.245067 -1.145275 1.544420 12 6 0 -0.801189 0.771315 1.486271 13 1 0 0.245099 1.145246 1.544391 14 1 0 -1.299836 1.135530 2.409174 15 6 0 2.410126 -0.000010 0.397492 16 1 0 3.471311 -0.000016 0.113762 17 1 0 2.197977 -0.000008 1.473409 18 8 0 1.773326 -1.165756 -0.201302 19 8 0 1.773339 1.165744 -0.201303 20 6 0 0.923039 -0.672330 -1.207864 21 1 0 0.435456 -1.449921 -1.754025 22 6 0 0.923046 0.672327 -1.207864 23 1 0 0.435470 1.449923 -1.754024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461578 0.000000 3 C 2.439692 1.342273 0.000000 4 C 1.342273 2.439692 2.839670 0.000000 5 H 1.087156 2.181248 3.388957 2.130121 0.000000 6 H 2.181248 1.087156 2.130121 3.388957 2.446627 7 H 3.444563 2.129131 1.089179 3.928250 4.301975 8 H 2.129132 3.444563 3.928250 1.089179 2.496760 9 C 2.503691 2.919443 2.574763 1.499611 3.501816 10 H 3.199366 3.681741 3.312339 2.126646 4.111298 11 H 3.233445 3.715236 3.321334 2.127648 4.150453 12 C 2.919444 2.503691 1.499611 2.574763 4.004619 13 H 3.715218 3.233435 2.127647 3.321319 4.778093 14 H 3.681763 3.199379 2.126647 3.312357 4.739129 15 C 4.668658 4.668661 4.127623 4.127623 5.473833 16 H 5.649767 5.649772 5.139718 5.139716 6.378031 17 H 4.836156 4.836157 4.097350 4.097353 5.755632 18 O 3.902016 4.316646 4.174777 3.287562 4.540061 19 O 4.316645 3.902023 3.287568 4.174780 5.129958 20 C 3.047956 3.354906 3.517942 2.925323 3.555309 21 H 2.829256 3.499011 4.012214 2.804146 3.032170 22 C 3.354902 3.047963 2.925329 3.517942 3.991253 23 H 3.499007 2.829265 2.804156 4.012214 4.035949 6 7 8 9 10 6 H 0.000000 7 H 2.496759 0.000000 8 H 4.301975 5.016369 0.000000 9 C 4.004618 3.540735 2.190521 0.000000 10 H 4.739103 4.209532 2.515522 1.110429 0.000000 11 H 4.778114 4.202896 2.484781 1.112618 1.770529 12 C 3.501817 2.190521 3.540735 1.542634 2.176338 13 H 4.150444 2.484790 4.202877 2.184344 2.887336 14 H 4.111309 2.515512 4.209551 2.176338 2.271048 15 C 5.473842 4.581078 4.581073 3.477505 4.370404 16 H 6.378043 5.502169 5.502161 4.553365 5.415035 17 H 5.755637 4.556579 4.556581 3.096806 3.794746 18 O 5.129967 4.895431 3.502789 3.103502 4.032383 19 O 4.540073 3.502801 4.895430 3.637091 4.642746 20 C 3.991266 4.231283 3.340418 3.200190 4.270698 21 H 4.035963 4.832803 2.968033 3.534032 4.521331 22 C 3.555324 3.340431 4.231277 3.509352 4.614396 23 H 3.032187 2.968051 4.832798 4.118595 5.198858 11 12 13 14 15 11 H 0.000000 12 C 2.184342 0.000000 13 H 2.290521 1.112618 0.000000 14 H 2.887317 1.110429 1.770528 0.000000 15 C 2.704544 3.477489 2.704502 4.370370 0.000000 16 H 3.710398 4.553349 3.710359 5.415000 1.098460 17 H 2.265069 3.096789 2.265034 3.794707 1.096633 18 O 2.320245 3.637070 3.274698 4.642718 1.457063 19 O 3.274748 3.103494 2.320212 4.032358 1.457064 20 C 2.873742 3.509336 3.367208 4.614380 2.289238 21 H 3.317951 4.118580 4.201270 5.198849 3.260460 22 C 3.367254 3.200180 2.873704 4.270683 2.289239 23 H 4.201314 3.534028 3.317923 4.521322 3.260460 16 17 18 19 20 16 H 0.000000 17 H 1.862799 0.000000 18 O 2.083595 2.084215 0.000000 19 O 2.083595 2.084216 2.331500 0.000000 20 C 2.948286 3.044127 1.406991 2.261568 0.000000 21 H 3.848021 3.952855 2.069202 3.323038 1.068025 22 C 2.948286 3.044127 2.261568 1.406991 1.344657 23 H 3.848022 3.952855 3.323038 2.069202 2.244988 21 22 23 21 H 0.000000 22 C 2.244988 0.000000 23 H 2.899845 1.068025 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): 1.7694762 0.9476316 0.9062624 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 373.2410776147 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.532175561477E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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=5.17D-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 -0.001104390 -0.000023205 0.000347721 2 6 -0.001104347 0.000023245 0.000347668 3 6 -0.003009212 0.000047282 0.001423037 4 6 -0.003009164 -0.000047233 0.001423039 5 1 -0.000056893 0.000001435 0.000007226 6 1 -0.000056877 -0.000001434 0.000007213 7 1 -0.000409360 -0.000016386 0.000211812 8 1 -0.000409363 0.000016391 0.000211813 9 6 -0.001725734 -0.000010704 0.000684333 10 1 -0.000001214 -0.000005286 0.000108272 11 1 -0.000143851 0.000021846 -0.000099852 12 6 -0.001726004 0.000010739 0.000684439 13 1 -0.000143882 -0.000021814 -0.000099807 14 1 -0.000001281 0.000005263 0.000108274 15 6 0.001194639 -0.000000020 0.000071210 16 1 0.000123513 -0.000000003 0.000152011 17 1 -0.000043599 0.000000000 -0.000036373 18 8 0.002849207 0.000001347 -0.001244537 19 8 0.002849223 -0.000001415 -0.001244530 20 6 0.002729346 0.000002953 -0.001405805 21 1 0.000234930 0.000000862 -0.000125674 22 6 0.002729374 -0.000002998 -0.001405813 23 1 0.000234937 -0.000000866 -0.000125678 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009212 RMS 0.001021934 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 = 0.003916474 at pt 47 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.92648 # 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 -2.081589 -0.730804 -0.666481 2 6 0 -2.081588 0.730826 -0.666473 3 6 0 -1.478044 1.420016 0.314401 4 6 0 -1.478055 -1.420006 0.314390 5 1 0 -2.580964 -1.223254 -1.497182 6 1 0 -2.580967 1.223287 -1.497165 7 1 0 -1.443576 2.508639 0.315739 8 1 0 -1.443589 -2.508629 0.315717 9 6 0 -0.809261 -0.771313 1.489363 10 1 0 -1.301006 -1.136018 2.415586 11 1 0 0.237954 -1.144347 1.539515 12 6 0 -0.809241 0.771310 1.489361 13 1 0 0.237984 1.144319 1.539488 14 1 0 -1.300955 1.136030 2.415595 15 6 0 2.415736 -0.000010 0.397761 16 1 0 3.478954 -0.000016 0.121883 17 1 0 2.195573 -0.000008 1.472120 18 8 0 1.783305 -1.165779 -0.205650 19 8 0 1.783319 1.165767 -0.205650 20 6 0 0.935393 -0.672308 -1.214076 21 1 0 0.447958 -1.449832 -1.760481 22 6 0 0.935401 0.672304 -1.214076 23 1 0 0.447973 1.449834 -1.760480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461630 0.000000 3 C 2.439759 1.342148 0.000000 4 C 1.342148 2.439759 2.840022 0.000000 5 H 1.087174 2.181258 3.388974 2.130003 0.000000 6 H 2.181258 1.087174 2.130003 3.388974 2.446541 7 H 3.444678 2.128948 1.089169 3.928797 4.302018 8 H 2.128948 3.444678 3.928797 1.089169 2.496480 9 C 2.503622 2.919395 2.574826 1.499550 3.501805 10 H 3.205096 3.686936 3.313553 2.127679 4.117724 11 H 3.227649 3.709843 3.319867 2.126407 4.144160 12 C 2.919395 2.503622 1.499550 2.574827 4.004588 13 H 3.709826 3.227639 2.126406 3.319852 4.772132 14 H 3.686956 3.205108 2.127680 3.313569 4.744941 15 C 4.678954 4.678957 4.145474 4.145473 5.482167 16 H 5.663498 5.663502 5.159980 5.159978 6.390641 17 H 4.837541 4.837541 4.105150 4.105153 5.755728 18 O 3.916501 4.329765 4.194424 3.312332 4.551726 19 O 4.329764 3.916507 3.312338 4.194427 5.140276 20 C 3.066834 3.372066 3.541009 2.952964 3.570499 21 H 2.848236 3.514360 4.031210 2.831167 3.048776 22 C 3.372062 3.066841 2.952970 3.541009 4.004762 23 H 3.514356 2.848245 2.831177 4.031210 4.048356 6 7 8 9 10 6 H 0.000000 7 H 2.496480 0.000000 8 H 4.302019 5.017268 0.000000 9 C 4.004588 3.540881 2.190453 0.000000 10 H 4.744917 4.208707 2.512736 1.110276 0.000000 11 H 4.772152 4.203508 2.487275 1.112802 1.770867 12 C 3.501805 2.190453 3.540881 1.542622 2.176609 13 H 4.144151 2.487283 4.203491 2.183776 2.887209 14 H 4.117734 2.512727 4.208725 2.176608 2.272048 15 C 5.482175 4.603731 4.603726 3.491004 4.379076 16 H 6.390652 5.528312 5.528304 4.566584 5.422140 17 H 5.755732 4.568801 4.568802 3.102295 3.795618 18 O 5.140284 4.917922 3.533824 3.122510 4.047806 19 O 4.551737 3.533837 4.917921 3.653329 4.656410 20 C 4.004774 4.256554 3.372225 3.219038 4.288468 21 H 4.048369 4.853667 3.001599 3.549996 4.538379 22 C 3.570513 3.372238 4.256548 3.526536 4.630982 23 H 3.048793 3.001617 4.853662 4.132264 5.213932 11 12 13 14 15 11 H 0.000000 12 C 2.183775 0.000000 13 H 2.288666 1.112802 0.000000 14 H 2.887191 1.110276 1.770866 0.000000 15 C 2.712166 3.490989 2.712127 4.379044 0.000000 16 H 3.717964 4.566570 3.717929 5.422107 1.098427 17 H 2.268551 3.102280 2.268519 3.795581 1.096686 18 O 2.331130 3.653309 3.281779 4.656383 1.457083 19 O 3.281826 3.122503 2.331100 4.047784 1.457084 20 C 2.879498 3.526521 3.371740 4.630966 2.289415 21 H 3.320752 4.132250 4.202797 5.213922 3.260697 22 C 3.371783 3.219029 2.879463 4.288454 2.289415 23 H 4.202839 3.549993 3.320727 4.538372 3.260697 16 17 18 19 20 16 H 0.000000 17 H 1.862850 0.000000 18 O 2.083629 2.084202 0.000000 19 O 2.083628 2.084203 2.331546 0.000000 20 C 2.950672 3.042317 1.406909 2.261508 0.000000 21 H 3.851259 3.950425 2.069139 3.322957 1.068034 22 C 2.950672 3.042317 2.261508 1.406909 1.344612 23 H 3.851260 3.950425 3.322957 2.069139 2.244911 21 22 23 21 H 0.000000 22 C 2.244911 0.000000 23 H 2.899667 1.068034 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): 1.7664743 0.9391606 0.8992382 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 372.7013203291 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.538242099252E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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=4.12D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-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=8.95D-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 -0.001113716 -0.000017519 0.000357469 2 6 -0.001113680 0.000017553 0.000357427 3 6 -0.002595772 0.000029599 0.001183229 4 6 -0.002595729 -0.000029558 0.001183232 5 1 -0.000065529 0.000001163 0.000012984 6 1 -0.000065516 -0.000001162 0.000012974 7 1 -0.000340021 -0.000015008 0.000170693 8 1 -0.000340023 0.000015012 0.000170695 9 6 -0.001598535 -0.000008896 0.000606813 10 1 -0.000021919 -0.000004438 0.000089346 11 1 -0.000134486 0.000018226 -0.000071958 12 6 -0.001598759 0.000008932 0.000606905 13 1 -0.000134510 -0.000018199 -0.000071920 14 1 -0.000021974 0.000004419 0.000089348 15 6 0.001131926 -0.000000018 0.000041458 16 1 0.000112613 -0.000000002 0.000136447 17 1 -0.000034922 -0.000000001 -0.000038274 18 8 0.002664781 -0.000002545 -0.001147305 19 8 0.002664790 0.000002483 -0.001147294 20 6 0.002394136 0.000001928 -0.001166315 21 1 0.000206341 0.000000700 -0.000104817 22 6 0.002394156 -0.000001967 -0.001166320 23 1 0.000206348 -0.000000703 -0.000104821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664790 RMS 0.000914211 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 = 0.003670555 at pt 47 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.18415 # 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 -2.087708 -0.730824 -0.664609 2 6 0 -2.087706 0.730846 -0.664601 3 6 0 -1.491124 1.420139 0.320307 4 6 0 -1.491134 -1.420128 0.320296 5 1 0 -2.585541 -1.223215 -1.496292 6 1 0 -2.585543 1.223247 -1.496276 7 1 0 -1.463542 2.508933 0.325668 8 1 0 -1.463556 -2.508922 0.325646 9 6 0 -0.817625 -0.771310 1.492432 10 1 0 -1.303314 -1.136471 2.421508 11 1 0 0.230385 -1.143460 1.535570 12 6 0 -0.817606 0.771307 1.492430 13 1 0 0.230414 1.143434 1.535545 14 1 0 -1.303265 1.136481 2.421516 15 6 0 2.421730 -0.000010 0.397907 16 1 0 3.486942 -0.000016 0.129991 17 1 0 2.193460 -0.000008 1.470629 18 8 0 1.793780 -1.165817 -0.210136 19 8 0 1.793794 1.165804 -0.210137 20 6 0 0.947603 -0.672290 -1.219862 21 1 0 0.460304 -1.449749 -1.766499 22 6 0 0.947610 0.672286 -1.219862 23 1 0 0.460319 1.449751 -1.766499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461670 0.000000 3 C 2.439797 1.342042 0.000000 4 C 1.342042 2.439797 2.840266 0.000000 5 H 1.087191 2.181262 3.388967 2.129904 0.000000 6 H 2.181262 1.087191 2.129904 3.388967 2.446462 7 H 3.444743 2.128804 1.089157 3.929161 4.302016 8 H 2.128804 3.444743 3.929161 1.089157 2.496268 9 C 2.503513 2.919310 2.574864 1.499494 3.501745 10 H 3.209975 3.691370 3.314599 2.128574 4.123201 11 H 3.222516 3.705040 3.318509 2.125339 4.138598 12 C 2.919310 2.503513 1.499494 2.574864 4.004519 13 H 3.705024 3.222507 2.125338 3.318495 4.766829 14 H 3.691388 3.209986 2.128576 3.314615 4.749907 15 C 4.690209 4.690212 4.163325 4.163324 5.491537 16 H 5.678220 5.678224 5.180174 5.180171 6.404378 17 H 4.839600 4.839601 4.112933 4.112936 5.756536 18 O 3.932139 4.343939 4.214159 3.337169 4.564641 19 O 4.343938 3.932145 3.337176 4.214162 5.151716 20 C 3.086234 3.389720 3.563393 2.979729 3.586507 21 H 2.867643 3.530089 4.049579 2.857219 3.066186 22 C 3.389716 3.086241 2.979736 3.563392 4.019016 23 H 3.530086 2.867653 2.857230 4.049579 4.061406 6 7 8 9 10 6 H 0.000000 7 H 2.496267 0.000000 8 H 4.302016 5.017855 0.000000 9 C 4.004518 3.540980 2.190414 0.000000 10 H 4.749885 4.207991 2.510366 1.110143 0.000000 11 H 4.766849 4.203954 2.489546 1.112961 1.771205 12 C 3.501745 2.190414 3.540980 1.542617 2.176858 13 H 4.138589 2.489554 4.203938 2.183228 2.887077 14 H 4.123210 2.510357 4.208008 2.176858 2.272952 15 C 5.491546 4.625512 4.625507 3.505183 4.388901 16 H 6.404388 5.553414 5.553406 4.580440 5.430389 17 H 5.756540 4.580326 4.580328 3.108378 3.797782 18 O 5.151724 4.939739 3.563880 3.142262 4.064284 19 O 4.564652 3.563892 4.939738 3.670240 4.670985 20 C 4.019028 4.280475 3.402279 3.237649 4.306003 21 H 4.061418 4.873347 3.033176 3.565672 4.554985 22 C 3.586521 3.402292 4.280468 3.543524 4.647347 23 H 3.066203 3.033195 4.873342 4.145706 5.228608 11 12 13 14 15 11 H 0.000000 12 C 2.183227 0.000000 13 H 2.286894 1.112961 0.000000 14 H 2.887061 1.110143 1.771204 0.000000 15 C 2.720983 3.505169 2.720947 4.388872 0.000000 16 H 3.726698 4.580427 3.726666 5.430359 1.098388 17 H 2.272743 3.108363 2.272713 3.797747 1.096740 18 O 2.343543 3.670221 3.290009 4.670960 1.457101 19 O 3.290052 3.142256 2.343516 4.064264 1.457101 20 C 2.885968 3.543510 3.376904 4.647332 2.289583 21 H 3.324205 4.145693 4.204872 5.228598 3.260919 22 C 3.376945 3.237642 2.885935 4.305991 2.289583 23 H 4.204911 3.565670 3.324182 4.554980 3.260919 16 17 18 19 20 16 H 0.000000 17 H 1.862902 0.000000 18 O 2.083644 2.084184 0.000000 19 O 2.083644 2.084184 2.331621 0.000000 20 C 2.953354 3.040208 1.406816 2.261454 0.000000 21 H 3.854730 3.947731 2.069068 3.322887 1.068043 22 C 2.953354 3.040208 2.261454 1.406816 1.344576 23 H 3.854730 3.947731 3.322887 2.069069 2.244842 21 22 23 21 H 0.000000 22 C 2.244842 0.000000 23 H 2.899501 1.068043 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): 1.7638079 0.9306204 0.8920502 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 372.1576554176 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.543623469936E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=8.77D-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 -0.001113978 -0.000012489 0.000358579 2 6 -0.001113948 0.000012518 0.000358545 3 6 -0.002231725 0.000018465 0.000974752 4 6 -0.002231688 -0.000018429 0.000974754 5 1 -0.000072737 0.000000927 0.000017473 6 1 -0.000072726 -0.000000927 0.000017465 7 1 -0.000280256 -0.000012539 0.000135692 8 1 -0.000280257 0.000012543 0.000135694 9 6 -0.001466080 -0.000007135 0.000529423 10 1 -0.000036768 -0.000003655 0.000073238 11 1 -0.000123978 0.000014912 -0.000049843 12 6 -0.001466263 0.000007168 0.000529499 13 1 -0.000123998 -0.000014889 -0.000049811 14 1 -0.000036813 0.000003640 0.000073241 15 6 0.001073805 -0.000000016 0.000014098 16 1 0.000102582 -0.000000002 0.000119912 17 1 -0.000024898 -0.000000001 -0.000039053 18 8 0.002472681 -0.000004349 -0.001040914 19 8 0.002472683 0.000004294 -0.001040899 20 6 0.002096798 0.000001158 -0.000959691 21 1 0.000180375 0.000000543 -0.000086231 22 6 0.002096811 -0.000001193 -0.000959692 23 1 0.000180379 -0.000000545 -0.000086232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472683 RMS 0.000816560 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 = 0.003411852 at pt 47 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.44182 # 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 -2.094563 -0.730838 -0.662488 2 6 0 -2.094560 0.730861 -0.662480 3 6 0 -1.503801 1.420222 0.325761 4 6 0 -1.503811 -1.420211 0.325750 5 1 0 -2.591149 -1.223179 -1.494967 6 1 0 -2.591151 1.223211 -1.494951 7 1 0 -1.482068 2.509114 0.334515 8 1 0 -1.482082 -2.509103 0.334493 9 6 0 -0.826233 -0.771309 1.495429 10 1 0 -1.306709 -1.136870 2.426921 11 1 0 0.222447 -1.142624 1.532503 12 6 0 -0.826215 0.771306 1.495428 13 1 0 0.222473 1.142599 1.532480 14 1 0 -1.306663 1.136879 2.426930 15 6 0 2.428147 -0.000010 0.397909 16 1 0 3.495274 -0.000016 0.137912 17 1 0 2.191833 -0.000009 1.468943 18 8 0 1.804700 -1.165864 -0.214697 19 8 0 1.804714 1.165850 -0.214697 20 6 0 0.959657 -0.672276 -1.225206 21 1 0 0.472448 -1.449674 -1.772031 22 6 0 0.959665 0.672272 -1.225206 23 1 0 0.472464 1.449675 -1.772031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461699 0.000000 3 C 2.439815 1.341952 0.000000 4 C 1.341952 2.439815 2.840433 0.000000 5 H 1.087207 2.181262 3.388944 2.129821 0.000000 6 H 2.181262 1.087207 2.129821 3.388944 2.446390 7 H 3.444772 2.128692 1.089144 3.929395 4.301985 8 H 2.128692 3.444772 3.929395 1.089144 2.496108 9 C 2.503378 2.919202 2.574884 1.499445 3.501654 10 H 3.214035 3.695068 3.315485 2.129331 4.127765 11 H 3.218087 3.700867 3.317279 2.124447 4.133810 12 C 2.919202 2.503378 1.499445 2.574885 4.004426 13 H 3.700852 3.218078 2.124446 3.317266 4.762228 14 H 3.695085 3.214045 2.129333 3.315499 4.754056 15 C 4.702495 4.702498 4.181206 4.181205 5.502042 16 H 5.693945 5.693949 5.200300 5.200297 6.419266 17 H 4.842551 4.842552 4.120878 4.120881 5.758284 18 O 3.948926 4.359164 4.233924 3.361997 4.578850 19 O 4.359163 3.948932 3.362004 4.233927 5.164316 20 C 3.106178 3.407888 3.585063 3.005586 3.603400 21 H 2.887448 3.546177 4.067259 2.882214 3.084428 22 C 3.407884 3.106185 3.005594 3.585061 4.034078 23 H 3.546174 2.887457 2.882225 4.067259 4.075124 6 7 8 9 10 6 H 0.000000 7 H 2.496108 0.000000 8 H 4.301985 5.018217 0.000000 9 C 4.004425 3.541047 2.190396 0.000000 10 H 4.754036 4.207388 2.508393 1.110032 0.000000 11 H 4.762246 4.204252 2.491567 1.113094 1.771535 12 C 3.501654 2.190396 3.541047 1.542615 2.177083 13 H 4.133802 2.491575 4.204237 2.182705 2.886936 14 H 4.127774 2.508385 4.207404 2.177083 2.273749 15 C 5.502050 4.646451 4.646446 3.520006 4.399829 16 H 6.419276 5.577484 5.577475 4.594906 5.439765 17 H 5.758288 4.591315 4.591316 3.115177 3.801312 18 O 5.164323 4.960840 3.592887 3.162595 4.081648 19 O 4.578861 3.592899 4.960838 3.687682 4.686323 20 C 4.034089 4.303021 3.430552 3.255927 4.323228 21 H 4.075135 4.891796 3.062682 3.580928 4.571045 22 C 3.603413 3.430565 4.303015 3.560226 4.663419 23 H 3.084444 3.062701 4.891791 4.158807 5.242792 11 12 13 14 15 11 H 0.000000 12 C 2.182704 0.000000 13 H 2.285223 1.113094 0.000000 14 H 2.886921 1.110032 1.771534 0.000000 15 C 2.730931 3.519993 2.730898 4.399802 0.000000 16 H 3.736554 4.594895 3.736525 5.439737 1.098343 17 H 2.277739 3.115164 2.277711 3.801280 1.096794 18 O 2.357281 3.687664 3.299253 4.686299 1.457116 19 O 3.299293 3.162590 2.357256 4.081630 1.457116 20 C 2.893037 3.560213 3.382609 4.663405 2.289740 21 H 3.328171 4.158794 4.207393 5.242783 3.261123 22 C 3.382646 3.255921 2.893007 4.323216 2.289740 23 H 4.207430 3.580927 3.328150 4.571040 3.261124 16 17 18 19 20 16 H 0.000000 17 H 1.862955 0.000000 18 O 2.083644 2.084162 0.000000 19 O 2.083644 2.084163 2.331714 0.000000 20 C 2.956244 3.037868 1.406718 2.261406 0.000000 21 H 3.858350 3.944836 2.068993 3.322828 1.068053 22 C 2.956244 3.037868 2.261406 1.406718 1.344548 23 H 3.858351 3.944835 3.322828 2.068993 2.244783 21 22 23 21 H 0.000000 22 C 2.244783 0.000000 23 H 2.899349 1.068053 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): 1.7614918 0.9220353 0.8847161 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 371.6114340201 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.548393936500E-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=1.99D-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=4.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.60D-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 -0.001103884 -0.000008245 0.000352009 2 6 -0.001103863 0.000008268 0.000351983 3 6 -0.001915087 0.000011812 0.000795879 4 6 -0.001915057 -0.000011781 0.000795883 5 1 -0.000078325 0.000000720 0.000020770 6 1 -0.000078315 -0.000000720 0.000020763 7 1 -0.000229712 -0.000009684 0.000106478 8 1 -0.000229712 0.000009687 0.000106480 9 6 -0.001330928 -0.000005541 0.000453063 10 1 -0.000046259 -0.000002938 0.000059538 11 1 -0.000112859 0.000011963 -0.000033166 12 6 -0.001331076 0.000005573 0.000453125 13 1 -0.000112875 -0.000011944 -0.000033140 14 1 -0.000046295 0.000002927 0.000059540 15 6 0.001020034 -0.000000015 -0.000010982 16 1 0.000093652 -0.000000002 0.000102853 17 1 -0.000014068 -0.000000001 -0.000038668 18 8 0.002276996 -0.000004727 -0.000929701 19 8 0.002276992 0.000004677 -0.000929685 20 6 0.001833327 0.000000575 -0.000781669 21 1 0.000156987 0.000000398 -0.000069840 22 6 0.001833337 -0.000000604 -0.000781670 23 1 0.000156991 -0.000000400 -0.000069841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276996 RMS 0.000728159 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 = 0.003175751 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.69949 # 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 -2.102175 -0.730849 -0.660135 2 6 0 -2.102173 0.730872 -0.660127 3 6 0 -1.516083 1.420280 0.330754 4 6 0 -1.516093 -1.420268 0.330743 5 1 0 -2.597846 -1.223146 -1.493206 6 1 0 -2.597847 1.223179 -1.493191 7 1 0 -1.499194 2.509218 0.342299 8 1 0 -1.499208 -2.509207 0.342277 9 6 0 -0.835006 -0.771310 1.498294 10 1 0 -1.311040 -1.137214 2.431824 11 1 0 0.214234 -1.141845 1.530183 12 6 0 -0.834989 0.771308 1.498294 13 1 0 0.214259 1.141821 1.530162 14 1 0 -1.310997 1.137222 2.431832 15 6 0 2.435031 -0.000010 0.397745 16 1 0 3.503958 -0.000016 0.145454 17 1 0 2.190905 -0.000009 1.467078 18 8 0 1.816005 -1.165915 -0.219262 19 8 0 1.816019 1.165902 -0.219263 20 6 0 0.971544 -0.672265 -1.230087 21 1 0 0.484351 -1.449605 -1.777029 22 6 0 0.971551 0.672261 -1.230088 23 1 0 0.484367 1.449607 -1.777028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461721 0.000000 3 C 2.439819 1.341875 0.000000 4 C 1.341875 2.439819 2.840548 0.000000 5 H 1.087223 2.181261 3.388914 2.129750 0.000000 6 H 2.181261 1.087223 2.129750 3.388914 2.446325 7 H 3.444778 2.128605 1.089131 3.929540 4.301937 8 H 2.128605 3.444778 3.929540 1.089131 2.495989 9 C 2.503233 2.919084 2.574895 1.499401 3.501548 10 H 3.217334 3.698080 3.316219 2.129955 4.131479 11 H 3.214368 3.697333 3.316189 2.123725 4.129805 12 C 2.919084 2.503233 1.499401 2.574895 4.004321 13 H 3.697318 3.214359 2.123724 3.316177 4.758336 14 H 3.698096 3.217343 2.129956 3.316233 4.757441 15 C 4.715875 4.715878 4.199169 4.199168 5.513766 16 H 5.710675 5.710679 5.220382 5.220379 6.435314 17 H 4.846618 4.846619 4.129191 4.129193 5.761206 18 O 3.966836 4.375418 4.253673 3.386751 4.594376 19 O 4.375417 3.966842 3.386758 4.253675 5.178097 20 C 3.126664 3.426570 3.606003 3.030518 3.621222 21 H 2.907607 3.562591 4.084204 2.906086 3.103510 22 C 3.426566 3.126671 3.030526 3.606001 4.049987 23 H 3.562589 2.907617 2.906098 4.084204 4.089523 6 7 8 9 10 6 H 0.000000 7 H 2.495989 0.000000 8 H 4.301937 5.018426 0.000000 9 C 4.004320 3.541093 2.190394 0.000000 10 H 4.757422 4.206897 2.506787 1.109942 0.000000 11 H 4.758354 4.204423 2.493327 1.113201 1.771846 12 C 3.501548 2.190394 3.541093 1.542618 2.177282 13 H 4.129797 2.493334 4.204408 2.182211 2.886786 14 H 4.131487 2.506779 4.206912 2.177282 2.274436 15 C 5.513773 4.666630 4.666625 3.535428 4.411775 16 H 6.435323 5.600583 5.600575 4.609953 5.450221 17 H 5.761210 4.601976 4.601977 3.122822 3.806257 18 O 5.178103 4.981215 3.620828 3.183327 4.099694 19 O 4.594386 3.620841 4.981213 3.705499 4.702244 20 C 4.049998 4.324208 3.457066 3.273759 4.340042 21 H 4.089533 4.909000 3.090100 3.595626 4.586443 22 C 3.621235 3.457079 4.324202 3.576536 4.679104 23 H 3.103526 3.090119 4.908995 4.171445 5.256383 11 12 13 14 15 11 H 0.000000 12 C 2.182210 0.000000 13 H 2.283666 1.113201 0.000000 14 H 2.886771 1.109942 1.771845 0.000000 15 C 2.741923 3.535416 2.741893 4.411750 0.000000 16 H 3.747470 4.609943 3.747443 5.450195 1.098296 17 H 2.283638 3.122810 2.283613 3.806227 1.096846 18 O 2.372090 3.705482 3.309339 4.702221 1.457129 19 O 3.309376 3.183323 2.372067 4.099678 1.457129 20 C 2.900537 3.576524 3.388711 4.679091 2.289882 21 H 3.332466 4.171432 4.210220 5.256373 3.261307 22 C 3.388746 3.273754 2.900510 4.340032 2.289883 23 H 4.210254 3.595626 3.332446 4.586439 3.261307 16 17 18 19 20 16 H 0.000000 17 H 1.863007 0.000000 18 O 2.083632 2.084138 0.000000 19 O 2.083632 2.084139 2.331816 0.000000 20 C 2.959248 3.035371 1.406618 2.261362 0.000000 21 H 3.862030 3.941813 2.068917 3.322777 1.068064 22 C 2.959249 3.035371 2.261362 1.406618 1.344525 23 H 3.862030 3.941813 3.322777 2.068918 2.244732 21 22 23 21 H 0.000000 22 C 2.244732 0.000000 23 H 2.899212 1.068064 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): 1.7595428 0.9134312 0.8772561 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 371.0642313140 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.552620685390E-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=1.20D-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=4.49D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 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 -0.001083027 -0.000004857 0.000339034 2 6 -0.001083011 0.000004876 0.000339014 3 6 -0.001643070 0.000008030 0.000644376 4 6 -0.001643043 -0.000008003 0.000644379 5 1 -0.000082195 0.000000550 0.000022997 6 1 -0.000082188 -0.000000550 0.000022992 7 1 -0.000187782 -0.000006946 0.000082568 8 1 -0.000187781 0.000006949 0.000082570 9 6 -0.001195713 -0.000004205 0.000378705 10 1 -0.000051039 -0.000002284 0.000047893 11 1 -0.000101576 0.000009422 -0.000021424 12 6 -0.001195831 0.000004235 0.000378755 13 1 -0.000101589 -0.000009406 -0.000021403 14 1 -0.000051068 0.000002275 0.000047895 15 6 0.000970241 -0.000000014 -0.000033770 16 1 0.000085970 -0.000000001 0.000085740 17 1 -0.000002970 -0.000000001 -0.000037146 18 8 0.002081766 -0.000004256 -0.000817626 19 8 0.002081759 0.000004212 -0.000817606 20 6 0.001600003 0.000000131 -0.000628466 21 1 0.000136066 0.000000273 -0.000055506 22 6 0.001600009 -0.000000156 -0.000628465 23 1 0.000136069 -0.000000275 -0.000055506 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081766 RMS 0.000648286 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 = 0.002979068 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.95716 # 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 -2.110551 -0.730856 -0.657575 2 6 0 -2.110549 0.730880 -0.657568 3 6 0 -1.527997 1.420320 0.335286 4 6 0 -1.528007 -1.420309 0.335275 5 1 0 -2.605666 -1.223117 -1.491020 6 1 0 -2.605666 1.223150 -1.491005 7 1 0 -1.515018 2.509275 0.349070 8 1 0 -1.515032 -2.509264 0.349048 9 6 0 -0.843857 -0.771312 1.500965 10 1 0 -1.316113 -1.137502 2.436216 11 1 0 0.205850 -1.141128 1.528433 12 6 0 -0.843841 0.771310 1.500965 13 1 0 0.205874 1.141105 1.528414 14 1 0 -1.316072 1.137509 2.436225 15 6 0 2.442428 -0.000010 0.397391 16 1 0 3.513005 -0.000017 0.152420 17 1 0 2.190897 -0.000009 1.465055 18 8 0 1.827635 -1.165967 -0.223764 19 8 0 1.827648 1.165953 -0.223764 20 6 0 0.983246 -0.672256 -1.234483 21 1 0 0.495971 -1.449545 -1.781446 22 6 0 0.983254 0.672252 -1.234483 23 1 0 0.495987 1.449547 -1.781445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461736 0.000000 3 C 2.439816 1.341810 0.000000 4 C 1.341810 2.439816 2.840629 0.000000 5 H 1.087239 2.181258 3.388882 2.129691 0.000000 6 H 2.181258 1.087239 2.129691 3.388882 2.446267 7 H 3.444771 2.128536 1.089119 3.929630 4.301882 8 H 2.128536 3.444771 3.929630 1.089119 2.495898 9 C 2.503087 2.918964 2.574900 1.499364 3.501438 10 H 3.219944 3.700470 3.316815 2.130454 4.134424 11 H 3.211334 3.694416 3.315244 2.123164 4.126552 12 C 2.918964 2.503087 1.499364 2.574900 4.004215 13 H 3.694403 3.211326 2.123163 3.315232 4.755132 14 H 3.700485 3.219952 2.130455 3.316827 4.760132 15 C 4.730403 4.730406 4.217283 4.217281 5.526784 16 H 5.728404 5.728407 5.240468 5.240465 6.452519 17 H 4.852026 4.852027 4.138102 4.138104 5.765534 18 O 3.985828 4.392665 4.273369 3.411384 4.611221 19 O 4.392664 3.985834 3.411392 4.273371 5.193059 20 C 3.147672 3.445749 3.626209 3.054523 3.639993 21 H 2.928064 3.579288 4.100381 2.928796 3.123422 22 C 3.445746 3.147679 3.054531 3.626207 4.066765 23 H 3.579286 2.928073 2.928808 4.100381 4.104598 6 7 8 9 10 6 H 0.000000 7 H 2.495898 0.000000 8 H 4.301882 5.018539 0.000000 9 C 4.004214 3.541126 2.190402 0.000000 10 H 4.760115 4.206510 2.505508 1.109872 0.000000 11 H 4.755148 4.204489 2.494830 1.113285 1.772133 12 C 3.501438 2.190402 3.541126 1.542623 2.177453 13 H 4.126545 2.494837 4.204475 2.181749 2.886624 14 H 4.134431 2.505501 4.206524 2.177452 2.275011 15 C 5.526791 4.686175 4.686169 3.551402 4.424628 16 H 6.452528 5.622832 5.622823 4.625551 5.461683 17 H 5.765538 4.612563 4.612563 3.131442 3.812632 18 O 5.193066 5.000887 3.647737 3.204264 4.118186 19 O 4.611231 3.647749 5.000885 3.723524 4.718542 20 C 4.066775 4.344088 3.481891 3.291017 4.356322 21 H 4.104608 4.924981 3.115468 3.609620 4.601053 22 C 3.640005 3.481904 4.344082 3.592337 4.694287 23 H 3.123438 3.115487 4.924975 4.183493 5.269269 11 12 13 14 15 11 H 0.000000 12 C 2.181748 0.000000 13 H 2.282233 1.113285 0.000000 14 H 2.886611 1.109872 1.772132 0.000000 15 C 2.753850 3.551391 2.753822 4.424604 0.000000 16 H 3.759365 4.625541 3.759340 5.461659 1.098247 17 H 2.290542 3.131430 2.290518 3.812604 1.096893 18 O 2.387676 3.723508 3.320063 4.718521 1.457141 19 O 3.320098 3.204261 2.387656 4.118171 1.457141 20 C 2.908245 3.592326 3.395023 4.694274 2.290009 21 H 3.336853 4.183481 4.213169 5.269260 3.261469 22 C 3.395056 3.291012 2.908220 4.356313 2.290009 23 H 4.213201 3.609621 3.336835 4.601051 3.261469 16 17 18 19 20 16 H 0.000000 17 H 1.863058 0.000000 18 O 2.083609 2.084113 0.000000 19 O 2.083609 2.084113 2.331920 0.000000 20 C 2.962277 3.032795 1.406519 2.261322 0.000000 21 H 3.865677 3.938743 2.068844 3.322735 1.068075 22 C 2.962277 3.032795 2.261322 1.406519 1.344508 23 H 3.865678 3.938743 3.322735 2.068844 2.244690 21 22 23 21 H 0.000000 22 C 2.244690 0.000000 23 H 2.899092 1.068075 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): 1.7579800 0.9048342 0.8696912 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 370.5177872932 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.556364215914E-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=4.07D-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 -0.001051931 -0.000002356 0.000321096 2 6 -0.001051918 0.000002372 0.000321080 3 6 -0.001411995 0.000005940 0.000517577 4 6 -0.001411971 -0.000005916 0.000517580 5 1 -0.000084369 0.000000415 0.000024309 6 1 -0.000084363 -0.000000414 0.000024304 7 1 -0.000153651 -0.000004642 0.000063379 8 1 -0.000153650 0.000004645 0.000063381 9 6 -0.001062968 -0.000003164 0.000307320 10 1 -0.000051882 -0.000001716 0.000038004 11 1 -0.000090474 0.000007306 -0.000013972 12 6 -0.001063061 0.000003191 0.000307360 13 1 -0.000090484 -0.000007293 -0.000013955 14 1 -0.000051905 0.000001710 0.000038005 15 6 0.000923921 -0.000000012 -0.000054149 16 1 0.000079569 -0.000000001 0.000069038 17 1 0.000007899 -0.000000001 -0.000034594 18 8 0.001890740 -0.000003400 -0.000708128 19 8 0.001890730 0.000003360 -0.000708109 20 6 0.001393453 -0.000000207 -0.000496731 21 1 0.000117426 0.000000173 -0.000043034 22 6 0.001393457 0.000000185 -0.000496727 23 1 0.000117427 -0.000000174 -0.000043034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890740 RMS 0.000576309 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 = 0.002807677 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.21484 # 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 -2.119683 -0.730861 -0.654838 2 6 0 -2.119681 0.730885 -0.654831 3 6 0 -1.539585 1.420351 0.339366 4 6 0 -1.539595 -1.420339 0.339355 5 1 0 -2.614622 -1.223091 -1.488426 6 1 0 -2.614622 1.223124 -1.488411 7 1 0 -1.529685 2.509305 0.354903 8 1 0 -1.529698 -2.509293 0.354882 9 6 0 -0.852697 -0.771315 1.503371 10 1 0 -1.321701 -1.137738 2.440104 11 1 0 0.197400 -1.140473 1.527037 12 6 0 -0.852681 0.771313 1.503371 13 1 0 0.197423 1.140451 1.527019 14 1 0 -1.321662 1.137745 2.440113 15 6 0 2.450387 -0.000010 0.396824 16 1 0 3.522437 -0.000017 0.158611 17 1 0 2.192027 -0.000009 1.462899 18 8 0 1.839529 -1.166015 -0.228135 19 8 0 1.839542 1.166002 -0.228136 20 6 0 0.994743 -0.672249 -1.238364 21 1 0 0.507268 -1.449493 -1.785234 22 6 0 0.994751 0.672245 -1.238364 23 1 0 0.507284 1.449494 -1.785234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461746 0.000000 3 C 2.439809 1.341753 0.000000 4 C 1.341753 2.439809 2.840690 0.000000 5 H 1.087255 2.181254 3.388851 2.129641 0.000000 6 H 2.181254 1.087255 2.129641 3.388851 2.446215 7 H 3.444757 2.128482 1.089110 3.929687 4.301829 8 H 2.128482 3.444757 3.929687 1.089110 2.495828 9 C 2.502949 2.918850 2.574903 1.499331 3.501332 10 H 3.221955 3.702316 3.317287 2.130843 4.136699 11 H 3.208931 3.692071 3.314438 2.122750 4.123992 12 C 2.918850 2.502949 1.499331 2.574903 4.004114 13 H 3.692058 3.208923 2.122749 3.314427 4.752561 14 H 3.702330 3.221963 2.130844 3.317299 4.762217 15 C 4.746122 4.746125 4.235635 4.235634 5.541156 16 H 5.747117 5.747121 5.260626 5.260623 6.470868 17 H 4.858991 4.858992 4.147852 4.147853 5.771492 18 O 4.005845 4.410854 4.292989 3.435869 4.629368 19 O 4.410853 4.005851 3.435877 4.292991 5.209191 20 C 3.169162 3.465391 3.645686 3.077613 3.659710 21 H 2.948745 3.596208 4.115767 2.950317 3.144129 22 C 3.465387 3.169169 3.077621 3.645684 4.084410 23 H 3.596206 2.948754 2.950329 4.115766 4.120328 6 7 8 9 10 6 H 0.000000 7 H 2.495828 0.000000 8 H 4.301829 5.018598 0.000000 9 C 4.004114 3.541152 2.190417 0.000000 10 H 4.762200 4.206215 2.504512 1.109820 0.000000 11 H 4.752577 4.204474 2.496094 1.113347 1.772390 12 C 3.501332 2.190417 3.541152 1.542629 2.177596 13 H 4.123985 2.496101 4.204461 2.181321 2.886452 14 H 4.136706 2.504506 4.206228 2.177596 2.275483 15 C 5.541163 4.705252 4.705246 3.567874 4.438251 16 H 6.470877 5.644392 5.644384 4.641668 5.474057 17 H 5.771495 4.623359 4.623359 3.141161 3.820424 18 O 5.209197 5.019911 3.673690 3.225210 4.136868 19 O 4.629377 3.673702 5.019909 3.741585 4.734995 20 C 4.084419 4.362743 3.505135 3.307561 4.371925 21 H 4.120337 4.939782 3.138870 3.622754 4.614737 22 C 3.659722 3.505149 4.362736 3.607498 4.708834 23 H 3.144144 3.138889 4.939777 4.194814 5.281329 11 12 13 14 15 11 H 0.000000 12 C 2.181321 0.000000 13 H 2.280924 1.113347 0.000000 14 H 2.886440 1.109820 1.772390 0.000000 15 C 2.766584 3.567864 2.766558 4.438229 0.000000 16 H 3.772148 4.641659 3.772125 5.474034 1.098197 17 H 2.298544 3.141150 2.298522 3.820398 1.096935 18 O 2.403719 3.741571 3.331196 4.734975 1.457151 19 O 3.331229 3.225207 2.403701 4.136854 1.457151 20 C 2.915893 3.607487 3.401316 4.708822 2.290118 21 H 3.341055 4.194802 4.216022 5.281320 3.261608 22 C 3.401347 3.307557 2.915870 4.371916 2.290119 23 H 4.216052 3.622755 3.341039 4.614735 3.261609 16 17 18 19 20 16 H 0.000000 17 H 1.863105 0.000000 18 O 2.083581 2.084088 0.000000 19 O 2.083581 2.084088 2.332017 0.000000 20 C 2.965244 3.030217 1.406424 2.261286 0.000000 21 H 3.869207 3.935706 2.068776 3.322698 1.068086 22 C 2.965244 3.030217 2.261286 1.406424 1.344494 23 H 3.869207 3.935706 3.322698 2.068776 2.244656 21 22 23 21 H 0.000000 22 C 2.244656 0.000000 23 H 2.898988 1.068086 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): 1.7568253 0.8962700 0.8620433 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 369.9739640001 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.559678928346E-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=4.05D-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=8.14D-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 -0.001011950 -0.000000698 0.000299684 2 6 -0.001011943 0.000000711 0.000299672 3 6 -0.001217450 0.000004719 0.000412512 4 6 -0.001217430 -0.000004698 0.000412515 5 1 -0.000084972 0.000000319 0.000024879 6 1 -0.000084969 -0.000000318 0.000024875 7 1 -0.000126336 -0.000002899 0.000048254 8 1 -0.000126335 0.000002901 0.000048256 9 6 -0.000934979 -0.000002411 0.000239808 10 1 -0.000049627 -0.000001230 0.000029622 11 1 -0.000079804 0.000005607 -0.000010060 12 6 -0.000935051 0.000002436 0.000239839 13 1 -0.000079812 -0.000005596 -0.000010047 14 1 -0.000049645 0.000001225 0.000029623 15 6 0.000880473 -0.000000012 -0.000071950 16 1 0.000074362 0.000000000 0.000053185 17 1 0.000018099 -0.000000001 -0.000031208 18 8 0.001707196 -0.000002480 -0.000604012 19 8 0.001707183 0.000002446 -0.000603993 20 6 0.001210628 -0.000000474 -0.000383511 21 1 0.000100867 0.000000102 -0.000032219 22 6 0.001210629 0.000000456 -0.000383505 23 1 0.000100868 -0.000000102 -0.000032219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707196 RMS 0.000511667 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 = 0.002625648 at pt 47 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.47251 # 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 -2.129551 -0.730865 -0.651957 2 6 0 -2.129549 0.730888 -0.651950 3 6 0 -1.550901 1.420376 0.343010 4 6 0 -1.550910 -1.420364 0.342998 5 1 0 -2.624713 -1.223068 -1.485448 6 1 0 -2.624713 1.223101 -1.485434 7 1 0 -1.543370 2.509320 0.359890 8 1 0 -1.543383 -2.509309 0.359869 9 6 0 -0.861431 -0.771319 1.505440 10 1 0 -1.327555 -1.137927 2.443494 11 1 0 0.188993 -1.139879 1.525753 12 6 0 -0.861416 0.771317 1.505441 13 1 0 0.189015 1.139858 1.525737 14 1 0 -1.327518 1.137933 2.443503 15 6 0 2.458955 -0.000011 0.396020 16 1 0 3.532279 -0.000017 0.163840 17 1 0 2.194504 -0.000009 1.460637 18 8 0 1.851629 -1.166059 -0.232314 19 8 0 1.851643 1.166045 -0.232314 20 6 0 1.006009 -0.672244 -1.241697 21 1 0 0.518193 -1.449449 -1.788342 22 6 0 1.006017 0.672240 -1.241697 23 1 0 0.518209 1.449450 -1.788341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461752 0.000000 3 C 2.439801 1.341704 0.000000 4 C 1.341704 2.439801 2.840740 0.000000 5 H 1.087271 2.181250 3.388824 2.129600 0.000000 6 H 2.181250 1.087271 2.129600 3.388824 2.446170 7 H 3.444741 2.128438 1.089101 3.929728 4.301779 8 H 2.128438 3.444741 3.929728 1.089101 2.495773 9 C 2.502824 2.918746 2.574905 1.499304 3.501236 10 H 3.223463 3.703706 3.317655 2.131136 4.138413 11 H 3.207080 3.690230 3.313762 2.122462 4.122038 12 C 2.918746 2.502824 1.499304 2.574906 4.004024 13 H 3.690217 3.207072 2.122461 3.313751 4.750550 14 H 3.703719 3.223471 2.131137 3.317666 4.763790 15 C 4.763066 4.763069 4.254322 4.254320 5.556931 16 H 5.766800 5.766804 5.280940 5.280937 6.490343 17 H 4.867716 4.867716 4.158682 4.158684 5.779286 18 O 4.026822 4.429930 4.312523 3.460192 4.648788 19 O 4.429929 4.026828 3.460200 4.312524 5.226468 20 C 3.191077 3.485442 3.664443 3.099803 3.680349 21 H 2.969559 3.613280 4.130339 2.970630 3.165572 22 C 3.485439 3.191084 3.099811 3.664441 4.102902 23 H 3.613278 2.969569 2.970642 4.130338 4.136672 6 7 8 9 10 6 H 0.000000 7 H 2.495773 0.000000 8 H 4.301779 5.018629 0.000000 9 C 4.004023 3.541175 2.190434 0.000000 10 H 4.763775 4.205995 2.503750 1.109783 0.000000 11 H 4.750565 4.204399 2.497149 1.113391 1.772616 12 C 3.501236 2.190434 3.541175 1.542636 2.177715 13 H 4.122031 2.497155 4.204387 2.180928 2.886272 14 H 4.138419 2.503744 4.206008 2.177715 2.275860 15 C 5.556937 4.724050 4.724045 3.584786 4.452489 16 H 6.490352 5.665458 5.665450 4.658270 5.487226 17 H 5.779289 4.634660 4.634660 3.152088 3.829590 18 O 5.226474 5.038366 3.698798 3.245967 4.155472 19 O 4.648798 3.698811 5.038363 3.759513 4.751372 20 C 4.102912 4.380270 3.526928 3.323238 4.386686 21 H 4.136681 4.953463 3.160412 3.634862 4.627339 22 C 3.680360 3.526942 4.380263 3.621876 4.722594 23 H 3.165587 3.160431 4.953457 4.205261 5.292428 11 12 13 14 15 11 H 0.000000 12 C 2.180927 0.000000 13 H 2.279737 1.113391 0.000000 14 H 2.886260 1.109783 1.772616 0.000000 15 C 2.779987 3.584777 2.779962 4.452469 0.000000 16 H 3.785717 4.658262 3.785696 5.487204 1.098149 17 H 2.307730 3.152078 2.307709 3.829565 1.096970 18 O 2.419885 3.759499 3.342497 4.751352 1.457161 19 O 3.342527 3.245965 2.419868 4.155459 1.457161 20 C 2.923180 3.621866 3.407329 4.722583 2.290212 21 H 3.344762 4.205250 4.218529 5.292419 3.261728 22 C 3.407358 3.323235 2.923158 4.386679 2.290212 23 H 4.218558 3.634863 3.344747 4.627337 3.261728 16 17 18 19 20 16 H 0.000000 17 H 1.863149 0.000000 18 O 2.083549 2.084063 0.000000 19 O 2.083549 2.084063 2.332104 0.000000 20 C 2.968074 3.027711 1.406336 2.261251 0.000000 21 H 3.872542 3.932780 2.068716 3.322668 1.068097 22 C 2.968074 3.027711 2.261252 1.406336 1.344484 23 H 3.872543 3.932780 3.322668 2.068716 2.244628 21 22 23 21 H 0.000000 22 C 2.244628 0.000000 23 H 2.898899 1.068097 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): 1.7561033 0.8877644 0.8543343 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 369.4347337792 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.562613857119E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-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=4.26D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.94D-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 -0.000965047 0.000000229 0.000276230 2 6 -0.000965043 -0.000000217 0.000276221 3 6 -0.001054560 0.000003850 0.000326091 4 6 -0.001054543 -0.000003832 0.000326093 5 1 -0.000084224 0.000000263 0.000024895 6 1 -0.000084221 -0.000000263 0.000024892 7 1 -0.000104759 -0.000001702 0.000036510 8 1 -0.000104758 0.000001704 0.000036511 9 6 -0.000813663 -0.000001917 0.000176941 10 1 -0.000045122 -0.000000825 0.000022528 11 1 -0.000069740 0.000004289 -0.000008899 12 6 -0.000813719 0.000001940 0.000176964 13 1 -0.000069745 -0.000004281 -0.000008889 14 1 -0.000045136 0.000000822 0.000022529 15 6 0.000839222 -0.000000011 -0.000086980 16 1 0.000070154 -0.000000001 0.000038561 17 1 0.000027273 -0.000000001 -0.000027253 18 8 0.001533819 -0.000001693 -0.000507394 19 8 0.001533806 0.000001663 -0.000507374 20 6 0.001048820 -0.000000677 -0.000286237 21 1 0.000086182 0.000000061 -0.000022854 22 6 0.001048821 0.000000661 -0.000286233 23 1 0.000086183 -0.000000062 -0.000022854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533819 RMS 0.000453865 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 = 0.002397011 at pt 47 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.73018 # 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 -2.140130 -0.730866 -0.648965 2 6 0 -2.140128 0.730890 -0.648958 3 6 0 -1.562001 1.420397 0.346234 4 6 0 -1.562010 -1.420385 0.346223 5 1 0 -2.635926 -1.223048 -1.482113 6 1 0 -2.635925 1.223082 -1.482099 7 1 0 -1.556260 2.509329 0.364126 8 1 0 -1.556273 -2.509317 0.364104 9 6 0 -0.869966 -0.771322 1.507100 10 1 0 -1.333418 -1.138076 2.446392 11 1 0 0.180735 -1.139342 1.524329 12 6 0 -0.869952 0.771321 1.507101 13 1 0 0.180756 1.139322 1.524314 14 1 0 -1.333382 1.138082 2.446400 15 6 0 2.468175 -0.000011 0.394964 16 1 0 3.542555 -0.000017 0.167942 17 1 0 2.198512 -0.000009 1.458302 18 8 0 1.863883 -1.166096 -0.236243 19 8 0 1.863896 1.166082 -0.236243 20 6 0 1.017009 -0.672241 -1.244443 21 1 0 0.528690 -1.449412 -1.790710 22 6 0 1.017017 0.672236 -1.244443 23 1 0 0.528706 1.449413 -1.790709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461756 0.000000 3 C 2.439792 1.341662 0.000000 4 C 1.341662 2.439792 2.840781 0.000000 5 H 1.087287 2.181247 3.388801 2.129566 0.000000 6 H 2.181247 1.087287 2.129566 3.388801 2.446130 7 H 3.444724 2.128400 1.089095 3.929759 4.301734 8 H 2.128400 3.444724 3.929759 1.089095 2.495728 9 C 2.502712 2.918653 2.574908 1.499281 3.501152 10 H 3.224567 3.704727 3.317935 2.131352 4.139673 11 H 3.205694 3.688813 3.313200 2.122281 4.120592 12 C 2.918653 2.502712 1.499281 2.574908 4.003944 13 H 3.688801 3.205686 2.122280 3.313190 4.749009 14 H 3.704739 3.224575 2.131352 3.317945 4.764952 15 C 4.781256 4.781259 4.273435 4.273433 5.574144 16 H 5.787433 5.787437 5.301495 5.301491 6.510922 17 H 4.878374 4.878375 4.170815 4.170816 5.789097 18 O 4.048689 4.449830 4.331963 3.484347 4.669444 19 O 4.449829 4.048695 3.484355 4.331964 5.244858 20 C 3.213341 3.505837 3.682483 3.121103 3.701866 21 H 2.990400 3.630413 4.144071 2.989708 3.187674 22 C 3.505834 3.213348 3.121111 3.682481 4.122206 23 H 3.630411 2.990409 2.989720 4.144070 4.153574 6 7 8 9 10 6 H 0.000000 7 H 2.495728 0.000000 8 H 4.301734 5.018647 0.000000 9 C 4.003944 3.541195 2.190453 0.000000 10 H 4.764937 4.205836 2.503176 1.109759 0.000000 11 H 4.749024 4.204286 2.498029 1.113421 1.772811 12 C 3.501152 2.190453 3.541195 1.542643 2.177811 13 H 4.120585 2.498035 4.204274 2.180567 2.886085 14 H 4.139680 2.503170 4.205848 2.177811 2.276157 15 C 5.574150 4.742764 4.742758 3.602076 4.467175 16 H 6.510930 5.686230 5.686221 4.675318 5.501056 17 H 5.789100 4.646752 4.646752 3.164310 3.840058 18 O 5.244864 5.056339 3.723188 3.266347 4.173733 19 O 4.669454 3.723200 5.056336 3.777140 4.767441 20 C 4.122215 4.396771 3.547402 3.337886 4.400429 21 H 4.153583 4.966081 3.180203 3.645764 4.638686 22 C 3.701877 3.547415 4.396764 3.635321 4.735402 23 H 3.187688 3.180223 4.966076 4.214676 5.302417 11 12 13 14 15 11 H 0.000000 12 C 2.180566 0.000000 13 H 2.278663 1.113422 0.000000 14 H 2.886074 1.109758 1.772811 0.000000 15 C 2.793908 3.602067 2.793885 4.467156 0.000000 16 H 3.799958 4.675310 3.799938 5.501036 1.098104 17 H 2.318159 3.164301 2.318140 3.840034 1.096998 18 O 2.435840 3.777127 3.353719 4.767422 1.457171 19 O 3.353748 3.266345 2.435824 4.173721 1.457171 20 C 2.929785 3.635311 3.412784 4.735391 2.290290 21 H 3.347641 4.214666 4.220424 5.302408 3.261830 22 C 3.412811 3.337883 2.929764 4.400422 2.290290 23 H 4.220452 3.645766 3.347627 4.638685 3.261830 16 17 18 19 20 16 H 0.000000 17 H 1.863191 0.000000 18 O 2.083518 2.084039 0.000000 19 O 2.083518 2.084039 2.332178 0.000000 20 C 2.970706 3.025338 1.406256 2.261220 0.000000 21 H 3.875621 3.930031 2.068665 3.322642 1.068110 22 C 2.970706 3.025339 2.261220 1.406256 1.344477 23 H 3.875622 3.930031 3.322642 2.068665 2.244607 21 22 23 21 H 0.000000 22 C 2.244607 0.000000 23 H 2.898825 1.068109 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): 1.7558412 0.8793431 0.8465870 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 368.9022010610 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.565213435361E-01 A.U. after 9 cycles NFock= 8 Conv=0.81D-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 -0.000913485 0.000000565 0.000252036 2 6 -0.000913489 -0.000000554 0.000252033 3 6 -0.000918328 0.000003037 0.000255287 4 6 -0.000918315 -0.000003022 0.000255289 5 1 -0.000082388 0.000000248 0.000024539 6 1 -0.000082389 -0.000000247 0.000024539 7 1 -0.000087833 -0.000000960 0.000027485 8 1 -0.000087831 0.000000962 0.000027485 9 6 -0.000700517 -0.000001638 0.000119316 10 1 -0.000039162 -0.000000496 0.000016518 11 1 -0.000060407 0.000003306 -0.000009709 12 6 -0.000700556 0.000001659 0.000119330 13 1 -0.000060410 -0.000003302 -0.000009706 14 1 -0.000039167 0.000000496 0.000016519 15 6 0.000799478 -0.000000009 -0.000099068 16 1 0.000066668 -0.000000001 0.000025468 17 1 0.000035166 0.000000000 -0.000023046 18 8 0.001372626 -0.000001103 -0.000419717 19 8 0.001372617 0.000001078 -0.000419704 20 6 0.000905683 -0.000000838 -0.000202708 21 1 0.000073178 0.000000055 -0.000014740 22 6 0.000905682 0.000000824 -0.000202705 23 1 0.000073177 -0.000000057 -0.000014739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372626 RMS 0.000402456 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 = 0.002111843 at pt 47 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.98785 # 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 -2.151388 -0.730867 -0.645895 2 6 0 -2.151385 0.730891 -0.645888 3 6 0 -1.572935 1.420415 0.349056 4 6 0 -1.572944 -1.420403 0.349044 5 1 0 -2.648239 -1.223031 -1.478445 6 1 0 -2.648238 1.223064 -1.478431 7 1 0 -1.568531 2.509336 0.367701 8 1 0 -1.568544 -2.509324 0.367679 9 6 0 -0.878209 -0.771326 1.508278 10 1 0 -1.339039 -1.138191 2.448797 11 1 0 0.172730 -1.138855 1.522515 12 6 0 -0.878195 0.771324 1.508279 13 1 0 0.172750 1.138836 1.522500 14 1 0 -1.339004 1.138197 2.448806 15 6 0 2.478076 -0.000011 0.393642 16 1 0 3.553285 -0.000017 0.170781 17 1 0 2.204198 -0.000009 1.455924 18 8 0 1.876240 -1.166126 -0.239875 19 8 0 1.876254 1.166112 -0.239875 20 6 0 1.027701 -0.672238 -1.246557 21 1 0 0.538694 -1.449381 -1.792273 22 6 0 1.027709 0.672233 -1.246557 23 1 0 0.538710 1.449382 -1.792273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461758 0.000000 3 C 2.439785 1.341626 0.000000 4 C 1.341626 2.439784 2.840818 0.000000 5 H 1.087303 2.181244 3.388782 2.129538 0.000000 6 H 2.181244 1.087303 2.129538 3.388782 2.446095 7 H 3.444708 2.128368 1.089089 3.929786 4.301696 8 H 2.128368 3.444708 3.929786 1.089089 2.495690 9 C 2.502615 2.918572 2.574912 1.499261 3.501080 10 H 3.225359 3.705462 3.318146 2.131506 4.140584 11 H 3.204681 3.687740 3.312736 2.122188 4.119553 12 C 2.918572 2.502615 1.499261 2.574912 4.003877 13 H 3.687728 3.204673 2.122187 3.312726 4.747849 14 H 3.705474 3.225367 2.131507 3.318156 4.765794 15 C 4.800701 4.800703 4.293052 4.293049 5.592817 16 H 5.808992 5.808996 5.322363 5.322359 6.532581 17 H 4.891107 4.891108 4.184436 4.184437 5.801074 18 O 4.071375 4.470491 4.351304 3.508327 4.691291 19 O 4.470490 4.071381 3.508335 4.351305 5.264323 20 C 3.235868 3.526495 3.699796 3.141505 3.724202 21 H 3.011143 3.647507 4.156922 3.007507 3.210337 22 C 3.526491 3.235874 3.141513 3.699793 4.142269 23 H 3.647505 3.011153 3.007519 4.156921 4.170962 6 7 8 9 10 6 H 0.000000 7 H 2.495690 0.000000 8 H 4.301696 5.018660 0.000000 9 C 4.003877 3.541215 2.190472 0.000000 10 H 4.765780 4.205720 2.502744 1.109744 0.000000 11 H 4.747863 4.204150 2.498773 1.113441 1.772976 12 C 3.501080 2.190472 3.541215 1.542650 2.177889 13 H 4.119546 2.498778 4.204139 2.180237 2.885894 14 H 4.140590 2.502739 4.205732 2.177889 2.276388 15 C 5.592823 4.761567 4.761561 3.619667 4.482130 16 H 6.532589 5.706893 5.706884 4.692755 5.515400 17 H 5.801077 4.659885 4.659884 3.177877 3.851725 18 O 5.264329 5.073916 3.746978 3.286168 4.191391 19 O 4.691300 3.746991 5.073912 3.794307 4.782978 20 C 4.142278 4.412331 3.566670 3.351333 4.412960 21 H 4.170971 4.977683 3.198331 3.655272 4.648591 22 C 3.724214 3.566684 4.412323 3.647671 4.747081 23 H 3.210351 3.198351 4.977677 4.222894 5.311135 11 12 13 14 15 11 H 0.000000 12 C 2.180236 0.000000 13 H 2.277690 1.113442 0.000000 14 H 2.885882 1.109744 1.772976 0.000000 15 C 2.808192 3.619659 2.808170 4.482111 0.000000 16 H 3.814747 4.692748 3.814728 5.515380 1.098062 17 H 2.329865 3.177868 2.329846 3.851702 1.097020 18 O 2.451268 3.794295 3.364624 4.782960 1.457181 19 O 3.364652 3.286166 2.451252 4.191380 1.457181 20 C 2.935382 3.647662 3.417398 4.747070 2.290356 21 H 3.349355 4.222884 4.221434 5.311126 3.261917 22 C 3.417425 3.351330 2.935362 4.412953 2.290356 23 H 4.221461 3.655273 3.349341 4.648590 3.261917 16 17 18 19 20 16 H 0.000000 17 H 1.863231 0.000000 18 O 2.083489 2.084016 0.000000 19 O 2.083489 2.084016 2.332238 0.000000 20 C 2.973096 3.023151 1.406184 2.261190 0.000000 21 H 3.878401 3.927514 2.068623 3.322621 1.068122 22 C 2.973096 3.023151 2.261190 1.406184 1.344471 23 H 3.878401 3.927514 3.322621 2.068623 2.244591 21 22 23 21 H 0.000000 22 C 2.244591 0.000000 23 H 2.898763 1.068122 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): 1.7560687 0.8710334 0.8388257 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 368.3786415763 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.567518159963E-01 A.U. after 9 cycles NFock= 8 Conv=0.81D-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=2.11D-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 -0.000859586 0.000000454 0.000228253 2 6 -0.000859589 -0.000000445 0.000228251 3 6 -0.000803971 0.000002137 0.000197291 4 6 -0.000803955 -0.000002122 0.000197289 5 1 -0.000079759 0.000000276 0.000023989 6 1 -0.000079756 -0.000000276 0.000023986 7 1 -0.000074536 -0.000000554 0.000020578 8 1 -0.000074536 0.000000555 0.000020579 9 6 -0.000596573 -0.000001539 0.000067312 10 1 -0.000032423 -0.000000226 0.000011394 11 1 -0.000051898 0.000002601 -0.000011789 12 6 -0.000596595 0.000001557 0.000067318 13 1 -0.000051901 -0.000002597 -0.000011784 14 1 -0.000032429 0.000000226 0.000011393 15 6 0.000760653 -0.000000008 -0.000108156 16 1 0.000063586 0.000000000 0.000014119 17 1 0.000041623 -0.000000001 -0.000018921 18 8 0.001224909 -0.000000689 -0.000341767 19 8 0.001224900 0.000000666 -0.000341754 20 6 0.000779224 -0.000000950 -0.000131082 21 1 0.000061694 0.000000088 -0.000007711 22 6 0.000779222 0.000000937 -0.000131077 23 1 0.000061695 -0.000000088 -0.000007710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224909 RMS 0.000357017 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 = 0.001813398 at pt 47 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.24551 # 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 -2.163289 -0.730867 -0.642776 2 6 0 -2.163286 0.730891 -0.642769 3 6 0 -1.583741 1.420432 0.351484 4 6 0 -1.583750 -1.420420 0.351473 5 1 0 -2.661629 -1.223016 -1.474466 6 1 0 -2.661628 1.223049 -1.474452 7 1 0 -1.580332 2.509342 0.370692 8 1 0 -1.580345 -2.509329 0.370671 9 6 0 -0.886067 -0.771329 1.508906 10 1 0 -1.344183 -1.138280 2.450707 11 1 0 0.165079 -1.138412 1.520083 12 6 0 -0.886053 0.771328 1.508906 13 1 0 0.165099 1.138394 1.520068 14 1 0 -1.344148 1.138286 2.450715 15 6 0 2.488675 -0.000011 0.392052 16 1 0 3.564479 -0.000017 0.172262 17 1 0 2.211664 -0.000009 1.453536 18 8 0 1.888655 -1.166150 -0.243169 19 8 0 1.888668 1.166135 -0.243169 20 6 0 1.038034 -0.672236 -1.247991 21 1 0 0.548128 -1.449356 -1.792962 22 6 0 1.038041 0.672231 -1.247991 23 1 0 0.548144 1.449356 -1.792961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461758 0.000000 3 C 2.439778 1.341595 0.000000 4 C 1.341595 2.439778 2.840851 0.000000 5 H 1.087318 2.181242 3.388768 2.129517 0.000000 6 H 2.181242 1.087318 2.129517 3.388768 2.446064 7 H 3.444693 2.128339 1.089085 3.929810 4.301662 8 H 2.128339 3.444693 3.929810 1.089085 2.495657 9 C 2.502532 2.918502 2.574915 1.499244 3.501021 10 H 3.225919 3.705985 3.318303 2.131614 4.141235 11 H 3.203958 3.686937 3.312352 2.122164 4.118830 12 C 2.918502 2.502532 1.499244 2.574915 4.003821 13 H 3.686926 3.203951 2.122163 3.312343 4.746986 14 H 3.705996 3.225926 2.131615 3.318313 4.766397 15 C 4.821388 4.821391 4.313221 4.313218 5.612954 16 H 5.831445 5.831449 5.343591 5.343587 6.555292 17 H 4.906005 4.906006 4.199675 4.199675 5.815318 18 O 4.094803 4.491845 4.370532 3.532117 4.714277 19 O 4.491844 4.094808 3.532125 4.370532 5.284822 20 C 3.258556 3.547324 3.716353 3.160983 3.747286 21 H 3.031656 3.664449 4.168836 3.023961 3.233452 22 C 3.547321 3.258563 3.160991 3.716350 4.163029 23 H 3.664447 3.031665 3.023973 4.168835 4.188753 6 7 8 9 10 6 H 0.000000 7 H 2.495657 0.000000 8 H 4.301662 5.018671 0.000000 9 C 4.003821 3.541233 2.190490 0.000000 10 H 4.766383 4.205636 2.502419 1.109736 0.000000 11 H 4.747000 4.204006 2.499414 1.113455 1.773114 12 C 3.501021 2.190490 3.541233 1.542657 2.177952 13 H 4.118823 2.499419 4.203995 2.179934 2.885700 14 H 4.141241 2.502413 4.205648 2.177951 2.276566 15 C 5.612961 4.780599 4.780592 3.637468 4.497167 16 H 6.555301 5.727594 5.727585 4.710509 5.530091 17 H 5.815321 4.674252 4.674250 3.192794 3.864460 18 O 5.284828 5.091162 3.770265 3.305258 4.208205 19 O 4.714287 3.770278 5.091158 3.810864 4.797773 20 C 4.163038 4.427009 3.584813 3.363400 4.424084 21 H 4.188762 4.988289 3.214848 3.663190 4.656859 22 C 3.747297 3.584827 4.427001 3.658761 4.757448 23 H 3.233466 3.214868 4.988283 4.229743 5.318410 11 12 13 14 15 11 H 0.000000 12 C 2.179934 0.000000 13 H 2.276806 1.113455 0.000000 14 H 2.885689 1.109736 1.773113 0.000000 15 C 2.822678 3.637460 2.822657 4.497149 0.000000 16 H 3.829946 4.710502 3.829927 5.530073 1.098026 17 H 2.342840 3.192785 2.342822 3.864438 1.097035 18 O 2.465875 3.810852 3.374992 4.797755 1.457192 19 O 3.375019 3.305257 2.465860 4.208193 1.457192 20 C 2.939661 3.658753 3.420899 4.757437 2.290412 21 H 3.349579 4.229733 4.221294 5.318401 3.261994 22 C 3.420925 3.363398 2.939641 4.424078 2.290412 23 H 4.221321 3.663192 3.349565 4.656858 3.261994 16 17 18 19 20 16 H 0.000000 17 H 1.863269 0.000000 18 O 2.083467 2.083993 0.000000 19 O 2.083467 2.083993 2.332284 0.000000 20 C 2.975218 3.021183 1.406121 2.261162 0.000000 21 H 3.880858 3.925265 2.068593 3.322604 1.068136 22 C 2.975218 3.021183 2.261162 1.406121 1.344467 23 H 3.880858 3.925265 3.322604 2.068593 2.244580 21 22 23 21 H 0.000000 22 C 2.244580 0.000000 23 H 2.898712 1.068136 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): 1.7568162 0.8628649 0.8310770 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 367.8665285829 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.569565064490E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-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=3.99D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-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=8.02D-08 Max=7.32D-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 -0.000805292 0.000000014 0.000205752 2 6 -0.000805292 -0.000000007 0.000205748 3 6 -0.000707360 0.000001068 0.000149707 4 6 -0.000707344 -0.000001055 0.000149707 5 1 -0.000076572 0.000000343 0.000023380 6 1 -0.000076573 -0.000000343 0.000023380 7 1 -0.000063997 -0.000000372 0.000015280 8 1 -0.000063994 0.000000373 0.000015279 9 6 -0.000502429 -0.000001593 0.000021120 10 1 -0.000025456 0.000000001 0.000006973 11 1 -0.000044292 0.000002122 -0.000014551 12 6 -0.000502445 0.000001611 0.000021124 13 1 -0.000044295 -0.000002117 -0.000014547 14 1 -0.000025462 -0.000000002 0.000006973 15 6 0.000722259 -0.000000009 -0.000114271 16 1 0.000060595 0.000000000 0.000004617 17 1 0.000046605 -0.000000002 -0.000015189 18 8 0.001091285 -0.000000362 -0.000273789 19 8 0.001091273 0.000000341 -0.000273773 20 6 0.000667798 -0.000001033 -0.000069843 21 1 0.000051597 0.000000162 -0.000001619 22 6 0.000667795 0.000001023 -0.000069836 23 1 0.000051597 -0.000000163 -0.000001619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091285 RMS 0.000317136 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 = 0.001614365 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.50317 # 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 -2.175794 -0.730867 -0.639632 2 6 0 -2.175791 0.730891 -0.639625 3 6 0 -1.594437 1.420447 0.353524 4 6 0 -1.594445 -1.420434 0.353513 5 1 0 -2.676064 -1.223002 -1.470191 6 1 0 -2.676064 1.223035 -1.470177 7 1 0 -1.591775 2.509347 0.373158 8 1 0 -1.591787 -2.509335 0.373137 9 6 0 -0.893452 -0.771332 1.508919 10 1 0 -1.348641 -1.138349 2.452110 11 1 0 0.157877 -1.138008 1.516834 12 6 0 -0.893439 0.771331 1.508920 13 1 0 0.157897 1.137990 1.516820 14 1 0 -1.348607 1.138355 2.452118 15 6 0 2.499962 -0.000011 0.390198 16 1 0 3.576127 -0.000017 0.172338 17 1 0 2.220947 -0.000010 1.451168 18 8 0 1.901082 -1.166167 -0.246095 19 8 0 1.901095 1.166152 -0.246094 20 6 0 1.047948 -0.672234 -1.248699 21 1 0 0.556910 -1.449334 -1.792709 22 6 0 1.047956 0.672229 -1.248699 23 1 0 0.556926 1.449334 -1.792708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461758 0.000000 3 C 2.439772 1.341569 0.000000 4 C 1.341569 2.439772 2.840881 0.000000 5 H 1.087334 2.181240 3.388757 2.129501 0.000000 6 H 2.181240 1.087334 2.129501 3.388757 2.446037 7 H 3.444679 2.128312 1.089081 3.929831 4.301633 8 H 2.128312 3.444679 3.929831 1.089081 2.495630 9 C 2.502461 2.918443 2.574919 1.499229 3.500973 10 H 3.226312 3.706354 3.318420 2.131689 4.141698 11 H 3.203456 3.686340 3.312036 2.122195 4.118345 12 C 2.918443 2.502461 1.499229 2.574919 4.003776 13 H 3.686329 3.203449 2.122195 3.312026 4.746351 14 H 3.706366 3.226319 2.131690 3.318430 4.766828 15 C 4.843283 4.843287 4.333953 4.333950 5.634537 16 H 5.854745 5.854748 5.365191 5.365187 6.579019 17 H 4.923101 4.923102 4.216594 4.216594 5.831875 18 O 4.118892 4.513822 4.389620 3.555685 4.738345 19 O 4.513820 4.118898 3.555693 4.389619 5.306303 20 C 3.281297 3.568225 3.732108 3.179486 3.771031 21 H 3.051795 3.681119 4.179743 3.038986 3.256895 22 C 3.568221 3.281304 3.179495 3.732105 4.184410 23 H 3.681117 3.051804 3.038998 4.179741 4.206855 6 7 8 9 10 6 H 0.000000 7 H 2.495630 0.000000 8 H 4.301633 5.018682 0.000000 9 C 4.003776 3.541251 2.190508 0.000000 10 H 4.766815 4.205573 2.502169 1.109733 0.000000 11 H 4.746365 4.203864 2.499981 1.113466 1.773228 12 C 3.500973 2.190508 3.541251 1.542663 2.178002 13 H 4.118339 2.499986 4.203853 2.179657 2.885505 14 H 4.141704 2.502164 4.205584 2.178002 2.276704 15 C 5.634544 4.799946 4.799939 3.655371 4.512099 16 H 6.579028 5.748430 5.748420 4.728479 5.544952 17 H 5.831878 4.689970 4.689968 3.209011 3.878099 18 O 5.306310 5.108123 3.793110 3.323460 4.223953 19 O 4.738354 3.793124 5.108118 3.826671 4.811633 20 C 4.184419 4.440836 3.601874 3.373917 4.433609 21 H 4.206864 4.997898 3.229766 3.669330 4.663295 22 C 3.771042 3.601888 4.440827 3.668432 4.766325 23 H 3.256910 3.229786 4.997891 4.235056 5.324074 11 12 13 14 15 11 H 0.000000 12 C 2.179657 0.000000 13 H 2.275997 1.113467 0.000000 14 H 2.885494 1.109732 1.773228 0.000000 15 C 2.837201 3.655363 2.837181 4.512081 0.000000 16 H 3.845403 4.728473 3.845386 5.544934 1.097996 17 H 2.357033 3.209003 2.357017 3.878078 1.097045 18 O 2.479410 3.826659 3.384627 4.811616 1.457204 19 O 3.384653 3.323459 2.479395 4.223942 1.457204 20 C 2.942337 3.668424 3.423039 4.766315 2.290461 21 H 3.348018 4.235046 4.219767 5.324066 3.262065 22 C 3.423064 3.373914 2.942317 4.433603 2.290461 23 H 4.219792 3.669332 3.348004 4.663294 3.262065 16 17 18 19 20 16 H 0.000000 17 H 1.863309 0.000000 18 O 2.083451 2.083971 0.000000 19 O 2.083451 2.083971 2.332318 0.000000 20 C 2.977065 3.019452 1.406066 2.261137 0.000000 21 H 3.882988 3.923301 2.068574 3.322591 1.068152 22 C 2.977065 3.019452 2.261137 1.406066 1.344464 23 H 3.882989 3.923301 3.322591 2.068574 2.244572 21 22 23 21 H 0.000000 22 C 2.244572 0.000000 23 H 2.898668 1.068152 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): 1.7581129 0.8548693 0.8233707 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 367.3685048571 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.571387961743E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-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=7.87D-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 -0.000752203 -0.000000682 0.000185222 2 6 -0.000752210 0.000000688 0.000185222 3 6 -0.000624966 -0.000000192 0.000110493 4 6 -0.000624952 0.000000203 0.000110491 5 1 -0.000073060 0.000000456 0.000022844 6 1 -0.000073060 -0.000000456 0.000022843 7 1 -0.000055495 -0.000000335 0.000011176 8 1 -0.000055494 0.000000336 0.000011176 9 6 -0.000418307 -0.000001792 -0.000019250 10 1 -0.000018671 0.000000207 0.000003085 11 1 -0.000037648 0.000001824 -0.000017524 12 6 -0.000418322 0.000001808 -0.000019248 13 1 -0.000037649 -0.000001821 -0.000017523 14 1 -0.000018674 -0.000000207 0.000003085 15 6 0.000683975 -0.000000008 -0.000117583 16 1 0.000057430 0.000000000 -0.000003049 17 1 0.000050171 -0.000000001 -0.000012092 18 8 0.000971739 -0.000000023 -0.000215549 19 8 0.000971728 0.000000003 -0.000215532 20 6 0.000570053 -0.000001080 -0.000017793 21 1 0.000042782 0.000000283 0.000003647 22 6 0.000570050 0.000001072 -0.000017788 23 1 0.000042782 -0.000000284 0.000003648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971739 RMS 0.000282385 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 = 0.001688271 at pt 96 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 8.76081 # 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 -2.188857 -0.730867 -0.636483 2 6 0 -2.188855 0.730891 -0.636476 3 6 0 -1.605021 1.420460 0.355179 4 6 0 -1.605030 -1.420447 0.355168 5 1 0 -2.691507 -1.222989 -1.465632 6 1 0 -2.691506 1.223023 -1.465618 7 1 0 -1.602926 2.509352 0.375142 8 1 0 -1.602938 -2.509340 0.375121 9 6 0 -0.900285 -0.771335 1.508267 10 1 0 -1.352240 -1.138403 2.452991 11 1 0 0.151208 -1.137636 1.512613 12 6 0 -0.900272 0.771334 1.508268 13 1 0 0.151227 1.137618 1.512599 14 1 0 -1.352207 1.138408 2.452999 15 6 0 2.511905 -0.000011 0.388097 16 1 0 3.588201 -0.000017 0.171012 17 1 0 2.232022 -0.000010 1.448844 18 8 0 1.913476 -1.166178 -0.248631 19 8 0 1.913489 1.166163 -0.248630 20 6 0 1.057386 -0.672233 -1.248641 21 1 0 0.564961 -1.449315 -1.791454 22 6 0 1.057393 0.672228 -1.248641 23 1 0 0.564977 1.449315 -1.791453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461757 0.000000 3 C 2.439767 1.341547 0.000000 4 C 1.341547 2.439767 2.840907 0.000000 5 H 1.087350 2.181239 3.388750 2.129492 0.000000 6 H 2.181239 1.087350 2.129492 3.388750 2.446012 7 H 3.444665 2.128288 1.089077 3.929851 4.301608 8 H 2.128288 3.444665 3.929851 1.089077 2.495606 9 C 2.502401 2.918393 2.574923 1.499216 3.500935 10 H 3.226587 3.706614 3.318507 2.131740 4.142028 11 H 3.203120 3.685901 3.311774 2.122271 4.118040 12 C 2.918393 2.502401 1.499216 2.574923 4.003739 13 H 3.685890 3.203113 2.122270 3.311765 4.745889 14 H 3.706626 3.226594 2.131740 3.318517 4.767137 15 C 4.866320 4.866324 4.355215 4.355212 5.657515 16 H 5.878825 5.878829 5.387135 5.387131 6.603710 17 H 4.942359 4.942361 4.235179 4.235178 5.850725 18 O 4.143556 4.536343 4.408526 3.578981 4.763421 19 O 4.536341 4.143562 3.578989 4.408525 5.328708 20 C 3.303978 3.589092 3.747001 3.196949 3.795341 21 H 3.071423 3.697401 4.189566 3.052488 3.280544 22 C 3.589088 3.303984 3.196958 3.746997 4.206327 23 H 3.697398 3.071432 3.052500 4.189564 4.225170 6 7 8 9 10 6 H 0.000000 7 H 2.495606 0.000000 8 H 4.301608 5.018692 0.000000 9 C 4.003739 3.541268 2.190526 0.000000 10 H 4.767123 4.205522 2.501972 1.109733 0.000000 11 H 4.745903 4.203730 2.500498 1.113478 1.773322 12 C 3.500935 2.190526 3.541268 1.542669 2.178043 13 H 4.118034 2.500503 4.203719 2.179403 2.885312 14 H 4.142034 2.501967 4.205533 2.178043 2.276811 15 C 5.657522 4.819637 4.819629 3.673249 4.526736 16 H 6.603719 5.769437 5.769426 4.746544 5.559794 17 H 5.850729 4.707076 4.707073 3.226425 3.892452 18 O 5.328715 5.124812 3.815536 3.340634 4.238447 19 O 4.763431 3.815550 5.124806 3.841602 4.824393 20 C 4.206336 4.453809 3.617857 3.382727 4.441362 21 H 4.225179 5.006487 3.243067 3.673522 4.667724 22 C 3.795353 3.617872 4.453800 3.676536 4.773552 23 H 3.280558 3.243088 5.006481 4.238683 5.327975 11 12 13 14 15 11 H 0.000000 12 C 2.179403 0.000000 13 H 2.275254 1.113478 0.000000 14 H 2.885301 1.109733 1.773321 0.000000 15 C 2.851599 3.673242 2.851579 4.526719 0.000000 16 H 3.860957 4.746538 3.860940 5.559776 1.097970 17 H 2.372350 3.226417 2.372334 3.892432 1.097051 18 O 2.491662 3.841591 3.393365 4.824376 1.457218 19 O 3.393390 3.340633 2.491647 4.238436 1.457218 20 C 2.943176 3.676528 3.423614 4.773542 2.290506 21 H 3.344427 4.238674 4.216653 5.327967 3.262133 22 C 3.423639 3.382724 2.943157 4.441356 2.290506 23 H 4.216678 3.673523 3.344414 4.667723 3.262133 16 17 18 19 20 16 H 0.000000 17 H 1.863351 0.000000 18 O 2.083443 2.083948 0.000000 19 O 2.083443 2.083949 2.332341 0.000000 20 C 2.978643 3.017960 1.406020 2.261114 0.000000 21 H 3.884805 3.921621 2.068565 3.322583 1.068168 22 C 2.978643 3.017960 2.261114 1.406020 1.344461 23 H 3.884805 3.921621 3.322583 2.068565 2.244566 21 22 23 21 H 0.000000 22 C 2.244566 0.000000 23 H 2.898630 1.068168 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): 1.7599838 0.8470798 0.8157390 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 366.8872847445 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.573017499630E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=7.35D-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=2.03D-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 -0.000701375 -0.000001578 0.000167078 2 6 -0.000701383 0.000001584 0.000167080 3 6 -0.000554110 -0.000001658 0.000078086 4 6 -0.000554100 0.000001669 0.000078086 5 1 -0.000069364 0.000000612 0.000022456 6 1 -0.000069365 -0.000000612 0.000022456 7 1 -0.000048503 -0.000000388 0.000007964 8 1 -0.000048502 0.000000389 0.000007964 9 6 -0.000344109 -0.000002121 -0.000053938 10 1 -0.000012330 0.000000411 -0.000000396 11 1 -0.000031987 0.000001660 -0.000020390 12 6 -0.000344118 0.000002136 -0.000053938 13 1 -0.000031988 -0.000001659 -0.000020390 14 1 -0.000012331 -0.000000410 -0.000000396 15 6 0.000645731 -0.000000007 -0.000118433 16 1 0.000053924 0.000000000 -0.000008972 17 1 0.000052446 -0.000000001 -0.000009789 18 8 0.000865673 0.000000420 -0.000166440 19 8 0.000865664 -0.000000438 -0.000166427 20 6 0.000484883 -0.000001102 0.000026000 21 1 0.000035182 0.000000454 0.000008166 22 6 0.000484881 0.000001094 0.000026004 23 1 0.000035182 -0.000000454 0.000008167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865673 RMS 0.000252307 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 = 0.002207360 at pt 13 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.01845 # 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 -2.202427 -0.730867 -0.633342 2 6 0 -2.202424 0.730891 -0.633335 3 6 0 -1.615478 1.420471 0.356448 4 6 0 -1.615486 -1.420458 0.356437 5 1 0 -2.707906 -1.222978 -1.460795 6 1 0 -2.707905 1.223011 -1.460782 7 1 0 -1.613817 2.509357 0.376672 8 1 0 -1.613829 -2.509344 0.376650 9 6 0 -0.906495 -0.771337 1.506912 10 1 0 -1.354850 -1.138444 2.453338 11 1 0 0.145141 -1.137293 1.507312 12 6 0 -0.906483 0.771337 1.506912 13 1 0 0.145160 1.137276 1.507298 14 1 0 -1.354817 1.138450 2.453345 15 6 0 2.524442 -0.000011 0.385773 16 1 0 3.600646 -0.000017 0.168336 17 1 0 2.244801 -0.000010 1.446588 18 8 0 1.925790 -1.166185 -0.250767 19 8 0 1.925803 1.166170 -0.250766 20 6 0 1.066292 -0.672232 -1.247792 21 1 0 0.572214 -1.449297 -1.789159 22 6 0 1.066300 0.672226 -1.247791 23 1 0 0.572230 1.449298 -1.789158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461757 0.000000 3 C 2.439764 1.341528 0.000000 4 C 1.341528 2.439764 2.840930 0.000000 5 H 1.087365 2.181239 3.388746 2.129487 0.000000 6 H 2.181239 1.087365 2.129487 3.388746 2.445989 7 H 3.444653 2.128266 1.089075 3.929868 4.301586 8 H 2.128266 3.444653 3.929868 1.089075 2.495586 9 C 2.502351 2.918351 2.574926 1.499205 3.500906 10 H 3.226777 3.706796 3.318572 2.131772 4.142263 11 H 3.202913 3.685586 3.311559 2.122381 4.117873 12 C 2.918351 2.502351 1.499205 2.574926 4.003712 13 H 3.685574 3.202906 2.122380 3.311549 4.745562 14 H 3.706808 3.226784 2.131773 3.318582 4.767357 15 C 4.890402 4.890405 4.376936 4.376932 5.681806 16 H 5.903599 5.903603 5.409355 5.409350 6.629293 17 H 4.963677 4.963679 4.255341 4.255340 5.871783 18 O 4.168698 4.559321 4.427198 3.601942 4.789419 19 O 4.559319 4.168703 3.601951 4.427197 5.351958 20 C 3.326486 3.609822 3.760968 3.213305 3.820113 21 H 3.090419 3.713188 4.198238 3.064384 3.304275 22 C 3.609818 3.326493 3.213314 3.760964 4.228687 23 H 3.713186 3.090428 3.064396 4.198236 4.243604 6 7 8 9 10 6 H 0.000000 7 H 2.495586 0.000000 8 H 4.301586 5.018701 0.000000 9 C 4.003712 3.541285 2.190543 0.000000 10 H 4.767343 4.205479 2.501813 1.109735 0.000000 11 H 4.745576 4.203610 2.500978 1.113491 1.773398 12 C 3.500906 2.190543 3.541285 1.542674 2.178076 13 H 4.117867 2.500984 4.203599 2.179170 2.885121 14 H 4.142269 2.501807 4.205490 2.178076 2.276894 15 C 5.681814 4.839648 4.839640 3.690965 4.540898 16 H 6.629302 5.790595 5.790584 4.764561 5.574423 17 H 5.871787 4.725524 4.725521 3.244881 3.907309 18 O 5.351965 5.141217 3.837529 3.356662 4.251535 19 O 4.789428 3.837543 5.141211 3.855552 4.835918 20 C 4.228697 4.465912 3.632746 3.389706 4.447206 21 H 4.243613 5.014030 3.254722 3.675635 4.670009 22 C 3.820125 3.632761 4.465903 3.682958 4.779001 23 H 3.304289 3.254742 5.014023 4.240510 5.329992 11 12 13 14 15 11 H 0.000000 12 C 2.179170 0.000000 13 H 2.274569 1.113492 0.000000 14 H 2.885110 1.109735 1.773397 0.000000 15 C 2.865717 3.690958 2.865698 4.540881 0.000000 16 H 3.876438 4.764555 3.876421 5.574405 1.097950 17 H 2.388655 3.244874 2.388640 3.907288 1.097054 18 O 2.502476 3.855541 3.401084 4.835902 1.457233 19 O 3.401108 3.356660 2.502462 4.251524 1.457233 20 C 2.942006 3.682951 3.422473 4.778991 2.290549 21 H 3.338632 4.240501 4.211813 5.329984 3.262200 22 C 3.422497 3.389703 2.941987 4.447200 2.290549 23 H 4.211837 3.675636 3.338618 4.670008 3.262201 16 17 18 19 20 16 H 0.000000 17 H 1.863396 0.000000 18 O 2.083444 2.083926 0.000000 19 O 2.083444 2.083926 2.332355 0.000000 20 C 2.979973 3.016695 1.405982 2.261092 0.000000 21 H 3.886335 3.920209 2.068568 3.322578 1.068187 22 C 2.979973 3.016695 2.261092 1.405982 1.344458 23 H 3.886335 3.920209 3.322578 2.068568 2.244563 21 22 23 21 H 0.000000 22 C 2.244563 0.000000 23 H 2.898595 1.068187 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): 1.7624460 0.8395286 0.8082156 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 366.4254658682 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.574481086653E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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 -0.000653382 -0.000002644 0.000151506 2 6 -0.000653388 0.000002651 0.000151506 3 6 -0.000492772 -0.000003333 0.000051299 4 6 -0.000492760 0.000003343 0.000051297 5 1 -0.000065584 0.000000810 0.000022265 6 1 -0.000065584 -0.000000810 0.000022265 7 1 -0.000042643 -0.000000501 0.000005423 8 1 -0.000042642 0.000000501 0.000005423 9 6 -0.000279495 -0.000002572 -0.000083169 10 1 -0.000006595 0.000000623 -0.000003563 11 1 -0.000027303 0.000001599 -0.000022933 12 6 -0.000279499 0.000002585 -0.000083173 13 1 -0.000027304 -0.000001597 -0.000022932 14 1 -0.000006596 -0.000000622 -0.000003564 15 6 0.000607589 -0.000000007 -0.000117228 16 1 0.000050011 0.000000000 -0.000013331 17 1 0.000053605 -0.000000001 -0.000008320 18 8 0.000772111 0.000001020 -0.000125636 19 8 0.000772104 -0.000001036 -0.000125625 20 6 0.000411334 -0.000001106 0.000062251 21 1 0.000028732 0.000000671 0.000011992 22 6 0.000411331 0.000001098 0.000062254 23 1 0.000028731 -0.000000672 0.000011992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772111 RMS 0.000226415 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 = 0.003039581 at pt 13 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.27608 # 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 -2.216443 -0.730866 -0.630214 2 6 0 -2.216441 0.730891 -0.630207 3 6 0 -1.625778 1.420481 0.357336 4 6 0 -1.625786 -1.420468 0.357325 5 1 0 -2.725195 -1.222968 -1.455686 6 1 0 -2.725195 1.223001 -1.455672 7 1 0 -1.624451 2.509361 0.377769 8 1 0 -1.624462 -2.509348 0.377748 9 6 0 -0.912033 -0.771340 1.504834 10 1 0 -1.356384 -1.138476 2.453139 11 1 0 0.139725 -1.136977 1.500874 12 6 0 -0.912020 0.771340 1.504834 13 1 0 0.139743 1.136960 1.500859 14 1 0 -1.356351 1.138482 2.453147 15 6 0 2.537491 -0.000011 0.383259 16 1 0 3.613392 -0.000017 0.164404 17 1 0 2.259138 -0.000010 1.444415 18 8 0 1.937980 -1.166189 -0.252503 19 8 0 1.937993 1.166173 -0.252502 20 6 0 1.074627 -0.672230 -1.246146 21 1 0 0.578627 -1.449280 -1.785815 22 6 0 1.074635 0.672224 -1.246145 23 1 0 0.578643 1.449280 -1.785814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461757 0.000000 3 C 2.439762 1.341514 0.000000 4 C 1.341514 2.439762 2.840950 0.000000 5 H 1.087381 2.181240 3.388744 2.129487 0.000000 6 H 2.181240 1.087381 2.129487 3.388744 2.445969 7 H 3.444642 2.128245 1.089072 3.929883 4.301566 8 H 2.128245 3.444642 3.929883 1.089072 2.495570 9 C 2.502309 2.918317 2.574930 1.499196 3.500886 10 H 3.226905 3.706920 3.318618 2.131792 4.142427 11 H 3.202809 3.685370 3.311385 2.122522 4.117816 12 C 2.918317 2.502309 1.499196 2.574930 4.003691 13 H 3.685358 3.202802 2.122521 3.311375 4.745344 14 H 3.706931 3.226912 2.131793 3.318628 4.767510 15 C 4.915400 4.915404 4.399009 4.399005 5.707294 16 H 5.928957 5.928961 5.431753 5.431747 6.655673 17 H 4.986889 4.986891 4.276928 4.276927 5.894896 18 O 4.194210 4.582661 4.445575 3.624496 4.816230 19 O 4.582658 4.194216 3.624505 4.445573 5.375962 20 C 3.348724 3.630325 3.773961 3.228500 3.845240 21 H 3.108689 3.728402 4.205714 3.074624 3.327979 22 C 3.630320 3.348731 3.228509 3.773957 4.251396 23 H 3.728398 3.108698 3.074637 4.205711 4.262070 6 7 8 9 10 6 H 0.000000 7 H 2.495570 0.000000 8 H 4.301566 5.018709 0.000000 9 C 4.003691 3.541301 2.190560 0.000000 10 H 4.767497 4.205441 2.501681 1.109739 0.000000 11 H 4.745358 4.203505 2.501434 1.113508 1.773458 12 C 3.500886 2.190560 3.541301 1.542679 2.178104 13 H 4.117809 2.501439 4.203494 2.178958 2.884933 14 H 4.142432 2.501676 4.205452 2.178103 2.276957 15 C 5.707301 4.859911 4.859902 3.708381 4.554422 16 H 6.655682 5.811841 5.811830 4.782380 5.588655 17 H 5.894900 4.745202 4.745199 3.264189 3.922452 18 O 5.375969 5.157308 3.859053 3.371456 4.263109 19 O 4.816240 3.859067 5.157301 3.868440 4.846113 20 C 4.251406 4.477124 3.646521 3.394780 4.451057 21 H 4.262080 5.020507 3.264713 3.675600 4.670075 22 C 3.845252 3.646537 4.477115 3.687629 4.782592 23 H 3.327994 3.264733 5.020499 4.240475 5.330059 11 12 13 14 15 11 H 0.000000 12 C 2.178957 0.000000 13 H 2.273937 1.113509 0.000000 14 H 2.884922 1.109738 1.773458 0.000000 15 C 2.879415 3.708374 2.879397 4.554405 0.000000 16 H 3.891682 4.782374 3.891666 5.588637 1.097934 17 H 2.405783 3.264181 2.405769 3.922431 1.097056 18 O 2.511753 3.868430 3.407701 4.846098 1.457249 19 O 3.407725 3.371454 2.511738 4.263098 1.457250 20 C 2.938732 3.687622 3.419534 4.782583 2.290591 21 H 3.330539 4.240466 4.205174 5.330051 3.262270 22 C 3.419558 3.394777 2.938713 4.451050 2.290591 23 H 4.205198 3.675601 3.330525 4.670073 3.262270 16 17 18 19 20 16 H 0.000000 17 H 1.863446 0.000000 18 O 2.083452 2.083902 0.000000 19 O 2.083452 2.083902 2.332362 0.000000 20 C 2.981081 3.015637 1.405951 2.261073 0.000000 21 H 3.887610 3.919042 2.068580 3.322577 1.068207 22 C 2.981081 3.015637 2.261073 1.405951 1.344454 23 H 3.887610 3.919042 3.322577 2.068580 2.244560 21 22 23 21 H 0.000000 22 C 2.244560 0.000000 23 H 2.898561 1.068207 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): 1.7655053 0.8322444 0.8008324 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 365.9852783067 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.575802769146E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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 -0.000608404 -0.000003860 0.000138485 2 6 -0.000608410 0.000003866 0.000138487 3 6 -0.000439441 -0.000005198 0.000029242 4 6 -0.000439431 0.000005207 0.000029240 5 1 -0.000061772 0.000001046 0.000022277 6 1 -0.000061774 -0.000001046 0.000022278 7 1 -0.000037659 -0.000000653 0.000003402 8 1 -0.000037658 0.000000653 0.000003402 9 6 -0.000223971 -0.000003120 -0.000107221 10 1 -0.000001554 0.000000849 -0.000006463 11 1 -0.000023550 0.000001607 -0.000025023 12 6 -0.000223973 0.000003133 -0.000107224 13 1 -0.000023550 -0.000001606 -0.000025025 14 1 -0.000001553 -0.000000847 -0.000006463 15 6 0.000569729 -0.000000006 -0.000114408 16 1 0.000045730 0.000000000 -0.000016339 17 1 0.000053832 -0.000000001 -0.000007628 18 8 0.000689834 0.000001784 -0.000092195 19 8 0.000689825 -0.000001799 -0.000092185 20 6 0.000348510 -0.000001090 0.000091522 21 1 0.000023366 0.000000928 0.000015156 22 6 0.000348509 0.000001083 0.000091526 23 1 0.000023366 -0.000000929 0.000015157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689834 RMS 0.000204192 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 = 0.004186958 at pt 17 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.53372 # 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 -2.230840 -0.730866 -0.627101 2 6 0 -2.230838 0.730891 -0.627094 3 6 0 -1.635890 1.420490 0.357851 4 6 0 -1.635898 -1.420477 0.357840 5 1 0 -2.743293 -1.222958 -1.450307 6 1 0 -2.743293 1.222991 -1.450293 7 1 0 -1.634816 2.509365 0.378455 8 1 0 -1.634827 -2.509352 0.378434 9 6 0 -0.916869 -0.771342 1.502036 10 1 0 -1.356803 -1.138499 2.452396 11 1 0 0.134984 -1.136685 1.493291 12 6 0 -0.916857 0.771342 1.502037 13 1 0 0.135003 1.136669 1.493276 14 1 0 -1.356769 1.138505 2.452404 15 6 0 2.550952 -0.000012 0.380591 16 1 0 3.626351 -0.000017 0.159345 17 1 0 2.274846 -0.000011 1.442336 18 8 0 1.950001 -1.166189 -0.253850 19 8 0 1.950014 1.166173 -0.253849 20 6 0 1.082372 -0.672228 -1.243724 21 1 0 0.584192 -1.449263 -1.781447 22 6 0 1.082379 0.672223 -1.243723 23 1 0 0.584208 1.449263 -1.781446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461757 0.000000 3 C 2.439760 1.341502 0.000000 4 C 1.341502 2.439760 2.840967 0.000000 5 H 1.087396 2.181241 3.388745 2.129491 0.000000 6 H 2.181241 1.087396 2.129491 3.388745 2.445949 7 H 3.444632 2.128225 1.089070 3.929896 4.301549 8 H 2.128225 3.444632 3.929896 1.089070 2.495556 9 C 2.502275 2.918289 2.574932 1.499187 3.500873 10 H 3.226982 3.706996 3.318649 2.131800 4.142533 11 H 3.202792 3.685239 3.311248 2.122689 4.117850 12 C 2.918289 2.502275 1.499187 2.574933 4.003678 13 H 3.685227 3.202784 2.122688 3.311238 4.745219 14 H 3.707007 3.226989 2.131801 3.318660 4.767610 15 C 4.941166 4.941170 4.421311 4.421307 5.733831 16 H 5.954773 5.954778 5.454212 5.454207 6.682734 17 H 5.011778 5.011780 4.299743 4.299741 5.919856 18 O 4.219983 4.606261 4.463598 3.646574 4.843732 19 O 4.606258 4.219989 3.646583 4.463596 5.400610 20 C 3.370613 3.650525 3.785956 3.242510 3.870619 21 H 3.126182 3.742993 4.211988 3.083209 3.351570 22 C 3.650521 3.370620 3.242520 3.785951 4.274360 23 H 3.742989 3.126191 3.083221 4.211985 4.280500 6 7 8 9 10 6 H 0.000000 7 H 2.495556 0.000000 8 H 4.301549 5.018716 0.000000 9 C 4.003678 3.541316 2.190576 0.000000 10 H 4.767596 4.205405 2.501571 1.109743 0.000000 11 H 4.745233 4.203419 2.501869 1.113530 1.773503 12 C 3.500872 2.190576 3.541316 1.542684 2.178125 13 H 4.117844 2.501875 4.203407 2.178765 2.884750 14 H 4.142539 2.501565 4.205417 2.178125 2.277004 15 C 5.733839 4.880331 4.880321 3.725369 4.567174 16 H 6.682743 5.833086 5.833074 4.799856 5.602325 17 H 5.919861 4.765948 4.765944 3.284138 3.937670 18 O 5.400618 5.173048 3.880059 3.384965 4.273112 19 O 4.843742 3.880074 5.173040 3.880221 4.854927 20 C 4.274370 4.487439 3.659178 3.397939 4.452896 21 H 4.280510 5.025924 3.273059 3.673421 4.667919 22 C 3.870631 3.659194 4.487429 3.690537 4.784310 23 H 3.351585 3.273080 5.025915 4.238581 5.328175 11 12 13 14 15 11 H 0.000000 12 C 2.178764 0.000000 13 H 2.273354 1.113530 0.000000 14 H 2.884739 1.109743 1.773503 0.000000 15 C 2.892582 3.725362 2.892563 4.567156 0.000000 16 H 3.906542 4.799850 3.906526 5.602307 1.097922 17 H 2.423558 3.284131 2.423544 3.937650 1.097058 18 O 2.519456 3.880212 3.413184 4.854911 1.457267 19 O 3.413208 3.384963 2.519441 4.273100 1.457267 20 C 2.933345 3.690530 3.414789 4.784300 2.290633 21 H 3.320151 4.238573 4.196740 5.328168 3.262343 22 C 3.414814 3.397936 2.933325 4.452889 2.290633 23 H 4.196764 3.673422 3.320136 4.667917 3.262343 16 17 18 19 20 16 H 0.000000 17 H 1.863500 0.000000 18 O 2.083467 2.083877 0.000000 19 O 2.083467 2.083877 2.332362 0.000000 20 C 2.981996 3.014761 1.405926 2.261056 0.000000 21 H 3.888665 3.918088 2.068603 3.322579 1.068229 22 C 2.981996 3.014761 2.261056 1.405926 1.344451 23 H 3.888665 3.918089 3.322579 2.068603 2.244557 21 22 23 21 H 0.000000 22 C 2.244557 0.000000 23 H 2.898526 1.068229 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): 1.7691536 0.8252480 0.7936175 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 365.5683113696 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.577003128370E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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=7.29D-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= 43 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 -0.000566348 -0.000005185 0.000127847 2 6 -0.000566355 0.000005190 0.000127849 3 6 -0.000392965 -0.000007213 0.000011253 4 6 -0.000392951 0.000007222 0.000011248 5 1 -0.000057958 0.000001312 0.000022468 6 1 -0.000057958 -0.000001312 0.000022468 7 1 -0.000033375 -0.000000830 0.000001797 8 1 -0.000033373 0.000000831 0.000001796 9 6 -0.000176951 -0.000003740 -0.000126366 10 1 0.000002755 0.000001085 -0.000009109 11 1 -0.000020647 0.000001660 -0.000026595 12 6 -0.000176946 0.000003753 -0.000126373 13 1 -0.000020649 -0.000001658 -0.000026596 14 1 0.000002755 -0.000001085 -0.000009110 15 6 0.000532370 -0.000000006 -0.000110380 16 1 0.000041193 0.000000000 -0.000018225 17 1 0.000053294 -0.000000001 -0.000007578 18 8 0.000617529 0.000002674 -0.000065161 19 8 0.000617522 -0.000002688 -0.000065152 20 6 0.000295523 -0.000001068 0.000114283 21 1 0.000019007 0.000001212 0.000017674 22 6 0.000295521 0.000001060 0.000114285 23 1 0.000019007 -0.000001213 0.000017674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617529 RMS 0.000185109 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 = 0.005679898 at pt 17 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.79136 # 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 -2.245550 -0.730867 -0.623998 2 6 0 -2.245548 0.730891 -0.623991 3 6 0 -1.645788 1.420498 0.358014 4 6 0 -1.645795 -1.420484 0.358002 5 1 0 -2.762105 -1.222949 -1.444662 6 1 0 -2.762105 1.222983 -1.444648 7 1 0 -1.644896 2.509368 0.378755 8 1 0 -1.644906 -2.509355 0.378734 9 6 0 -0.921003 -0.771344 1.498543 10 1 0 -1.356118 -1.138514 2.451121 11 1 0 0.130915 -1.136418 1.484604 12 6 0 -0.920990 0.771345 1.498544 13 1 0 0.130933 1.136402 1.484588 14 1 0 -1.356084 1.138521 2.451128 15 6 0 2.564719 -0.000012 0.377806 16 1 0 3.639435 -0.000017 0.153308 17 1 0 2.291707 -0.000011 1.440352 18 8 0 1.961818 -1.166188 -0.254828 19 8 0 1.961830 1.166171 -0.254827 20 6 0 1.089533 -0.672226 -1.240574 21 1 0 0.588939 -1.449245 -1.776121 22 6 0 1.089540 0.672220 -1.240573 23 1 0 0.588955 1.449245 -1.776119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461758 0.000000 3 C 2.439760 1.341493 0.000000 4 C 1.341493 2.439760 2.840982 0.000000 5 H 1.087411 2.181243 3.388748 2.129499 0.000000 6 H 2.181243 1.087411 2.129499 3.388748 2.445932 7 H 3.444622 2.128207 1.089068 3.929907 4.301534 8 H 2.128207 3.444622 3.929907 1.089068 2.495544 9 C 2.502248 2.918267 2.574935 1.499180 3.500866 10 H 3.227015 3.707030 3.318666 2.131799 4.142590 11 H 3.202852 3.685185 3.311147 2.122881 4.117966 12 C 2.918267 2.502248 1.499180 2.574935 4.003670 13 H 3.685173 3.202844 2.122880 3.311137 4.745178 14 H 3.707042 3.227022 2.131799 3.318677 4.767664 15 C 4.967539 4.967543 4.443716 4.443711 5.761251 16 H 5.980919 5.980923 5.476618 5.476612 6.710348 17 H 5.038094 5.038097 4.323560 4.323558 5.946419 18 O 4.245908 4.630023 4.481220 3.668120 4.871793 19 O 4.630020 4.245914 3.668128 4.481217 5.425787 20 C 3.392105 3.670378 3.796967 3.255358 3.896159 21 H 3.142894 3.756955 4.217103 3.090202 3.374992 22 C 3.670373 3.392113 3.255367 3.796961 4.297498 23 H 3.756952 3.142903 3.090214 4.217099 4.298847 6 7 8 9 10 6 H 0.000000 7 H 2.495544 0.000000 8 H 4.301534 5.018723 0.000000 9 C 4.003670 3.541330 2.190591 0.000000 10 H 4.767649 4.205370 2.501478 1.109749 0.000000 11 H 4.745193 4.203351 2.502288 1.113555 1.773535 12 C 3.500865 2.190592 3.541330 1.542689 2.178141 13 H 4.117960 2.502293 4.203340 2.178591 2.884571 14 H 4.142596 2.501473 4.205382 2.178141 2.277035 15 C 5.761260 4.900801 4.900791 3.741826 4.579059 16 H 6.710358 5.854229 5.854217 4.816866 5.615306 17 H 5.946424 4.787569 4.787564 3.304519 3.952780 18 O 5.425795 5.188403 3.900508 3.397185 4.281544 19 O 4.871803 3.900523 5.188395 3.890887 4.862356 20 C 4.297508 4.496874 3.670743 3.399241 4.452779 21 H 4.298857 5.030321 3.279832 3.669182 4.663622 22 C 3.896172 3.670760 4.496862 3.691737 4.784204 23 H 3.375007 3.279853 5.030312 4.234903 5.324412 11 12 13 14 15 11 H 0.000000 12 C 2.178591 0.000000 13 H 2.272821 1.113555 0.000000 14 H 2.884559 1.109749 1.773534 0.000000 15 C 2.905138 3.741820 2.905119 4.579041 0.000000 16 H 3.920902 4.816859 3.920885 5.615287 1.097913 17 H 2.441804 3.304512 2.441790 3.952759 1.097060 18 O 2.525612 3.890877 3.417547 4.862340 1.457286 19 O 3.417571 3.397183 2.525596 4.281532 1.457286 20 C 2.925921 3.691729 3.408307 4.784194 2.290677 21 H 3.307563 4.234894 4.186593 5.324404 3.262420 22 C 3.408332 3.399238 2.925901 4.452771 2.290677 23 H 4.186618 3.669182 3.307547 4.663620 3.262420 16 17 18 19 20 16 H 0.000000 17 H 1.863559 0.000000 18 O 2.083489 2.083850 0.000000 19 O 2.083489 2.083850 2.332359 0.000000 20 C 2.982746 3.014044 1.405907 2.261041 0.000000 21 H 3.889534 3.917320 2.068634 3.322584 1.068252 22 C 2.982746 3.014044 2.261041 1.405907 1.344447 23 H 3.889534 3.917320 3.322584 2.068634 2.244555 21 22 23 21 H 0.000000 22 C 2.244555 0.000000 23 H 2.898490 1.068252 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): 1.7733683 0.8185499 0.7865912 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 365.1752785662 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.578099256311E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 -0.000526942 -0.000006584 0.000119309 2 6 -0.000526952 0.000006588 0.000119312 3 6 -0.000352395 -0.000009314 -0.000003182 4 6 -0.000352385 0.000009322 -0.000003186 5 1 -0.000054148 0.000001596 0.000022784 6 1 -0.000054150 -0.000001596 0.000022786 7 1 -0.000029665 -0.000001023 0.000000535 8 1 -0.000029664 0.000001024 0.000000534 9 6 -0.000137796 -0.000004394 -0.000140875 10 1 0.000006317 0.000001327 -0.000011485 11 1 -0.000018490 0.000001729 -0.000027614 12 6 -0.000137794 0.000004406 -0.000140881 13 1 -0.000018491 -0.000001729 -0.000027616 14 1 0.000006319 -0.000001325 -0.000011486 15 6 0.000495709 -0.000000005 -0.000105473 16 1 0.000036553 0.000000000 -0.000019195 17 1 0.000052127 -0.000000001 -0.000007987 18 8 0.000553927 0.000003623 -0.000043644 19 8 0.000553922 -0.000003635 -0.000043637 20 6 0.000251442 -0.000001040 0.000130946 21 1 0.000015559 0.000001501 0.000019553 22 6 0.000251438 0.000001032 0.000130950 23 1 0.000015559 -0.000001501 0.000019553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553927 RMS 0.000168636 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 = 0.007513176 at pt 17 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 10.04901 # 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 -2.260507 -0.730867 -0.620895 2 6 0 -2.260506 0.730892 -0.620888 3 6 0 -1.655453 1.420504 0.357851 4 6 0 -1.655460 -1.420490 0.357840 5 1 0 -2.781528 -1.222941 -1.438756 6 1 0 -2.781529 1.222975 -1.438741 7 1 0 -1.654680 2.509371 0.378700 8 1 0 -1.654690 -2.509357 0.378678 9 6 0 -0.924460 -0.771346 1.494401 10 1 0 -1.354385 -1.138521 2.449338 11 1 0 0.127484 -1.136176 1.474893 12 6 0 -0.924447 0.771347 1.494401 13 1 0 0.127503 1.136160 1.474877 14 1 0 -1.354350 1.138528 2.449345 15 6 0 2.578688 -0.000012 0.374940 16 1 0 3.652556 -0.000017 0.146456 17 1 0 2.309497 -0.000011 1.438463 18 8 0 1.973404 -1.166184 -0.255466 19 8 0 1.973417 1.166168 -0.255465 20 6 0 1.096146 -0.672224 -1.236768 21 1 0 0.592940 -1.449225 -1.769934 22 6 0 1.096153 0.672218 -1.236767 23 1 0 0.592955 1.449225 -1.769933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461759 0.000000 3 C 2.439761 1.341486 0.000000 4 C 1.341486 2.439761 2.840994 0.000000 5 H 1.087426 2.181246 3.388752 2.129510 0.000000 6 H 2.181246 1.087426 2.129510 3.388752 2.445916 7 H 3.444613 2.128189 1.089067 3.929916 4.301521 8 H 2.128189 3.444613 3.929916 1.089067 2.495535 9 C 2.502227 2.918250 2.574937 1.499173 3.500864 10 H 3.227006 3.707026 3.318669 2.131787 4.142600 11 H 3.202984 3.685205 3.311081 2.123095 4.118158 12 C 2.918250 2.502226 1.499173 2.574937 4.003666 13 H 3.685192 3.202976 2.123094 3.311070 4.745216 14 H 3.707039 3.227014 2.131788 3.318680 4.767673 15 C 4.994362 4.994366 4.466106 4.466101 5.789384 16 H 6.007269 6.007274 5.498865 5.498859 6.738388 17 H 5.065574 5.065577 4.348150 4.348148 5.974318 18 O 4.271890 4.653861 4.498413 3.689101 4.900283 19 O 4.653858 4.271896 3.689110 4.498409 5.451377 20 C 3.413189 3.689871 3.807048 3.267110 3.921791 21 H 3.158875 3.770327 4.221147 3.095731 3.398222 22 C 3.689866 3.413196 3.267120 3.807042 4.320745 23 H 3.770323 3.158884 3.095743 4.221143 4.317093 6 7 8 9 10 6 H 0.000000 7 H 2.495535 0.000000 8 H 4.301521 5.018728 0.000000 9 C 4.003666 3.541343 2.190607 0.000000 10 H 4.767658 4.205334 2.501402 1.109755 0.000000 11 H 4.745231 4.203304 2.502690 1.113583 1.773551 12 C 3.500864 2.190607 3.541344 1.542693 2.178152 13 H 4.118152 2.502696 4.203291 2.178437 2.884396 14 H 4.142606 2.501396 4.205346 2.178151 2.277049 15 C 5.789392 4.921222 4.921211 3.757685 4.590032 16 H 6.738398 5.875178 5.875166 4.833319 5.627514 17 H 5.974324 4.809865 4.809859 3.325142 3.967632 18 O 5.451386 5.203352 3.920372 3.408159 4.288463 19 O 4.900294 3.920389 5.203343 3.900472 4.868450 20 C 4.320756 4.505477 3.681279 3.398817 4.450832 21 H 4.317103 5.033777 3.285156 3.663046 4.657346 22 C 3.921804 3.681297 4.505466 3.691346 4.782393 23 H 3.398238 3.285178 5.033767 4.229582 5.318911 11 12 13 14 15 11 H 0.000000 12 C 2.178436 0.000000 13 H 2.272336 1.113583 0.000000 14 H 2.884384 1.109755 1.773551 0.000000 15 C 2.917048 3.757678 2.917029 4.590014 0.000000 16 H 3.934683 4.833313 3.934667 5.627494 1.097905 17 H 2.460362 3.325134 2.460348 3.967611 1.097062 18 O 2.530310 3.900462 3.420852 4.868435 1.457305 19 O 3.420876 3.408156 2.530293 4.288449 1.457305 20 C 2.916619 3.691339 3.400227 4.782383 2.290721 21 H 3.292956 4.229574 4.174883 5.318903 3.262499 22 C 3.400252 3.398813 2.916597 4.450824 2.290721 23 H 4.174908 3.663046 3.292939 4.657343 3.262500 16 17 18 19 20 16 H 0.000000 17 H 1.863622 0.000000 18 O 2.083515 2.083822 0.000000 19 O 2.083515 2.083822 2.332352 0.000000 20 C 2.983354 3.013462 1.405892 2.261027 0.000000 21 H 3.890245 3.916708 2.068673 3.322592 1.068276 22 C 2.983354 3.013462 2.261027 1.405892 1.344443 23 H 3.890245 3.916708 3.322592 2.068673 2.244552 21 22 23 21 H 0.000000 22 C 2.244552 0.000000 23 H 2.898451 1.068276 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): 1.7781125 0.8121480 0.7797642 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 364.8058714538 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.579104851091E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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=3.85D-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=1.35D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.44D-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 -0.000489817 -0.000008003 0.000112523 2 6 -0.000489824 0.000008007 0.000112525 3 6 -0.000316939 -0.000011423 -0.000014468 4 6 -0.000316923 0.000011431 -0.000014476 5 1 -0.000050348 0.000001885 0.000023163 6 1 -0.000050348 -0.000001885 0.000023163 7 1 -0.000026438 -0.000001219 -0.000000440 8 1 -0.000026435 0.000001220 -0.000000442 9 6 -0.000105856 -0.000005039 -0.000150989 10 1 0.000009138 0.000001561 -0.000013557 11 1 -0.000016955 0.000001802 -0.000028077 12 6 -0.000105852 0.000005052 -0.000150996 13 1 -0.000016956 -0.000001801 -0.000028079 14 1 0.000009141 -0.000001561 -0.000013559 15 6 0.000459888 -0.000000004 -0.000099926 16 1 0.000031975 0.000000000 -0.000019433 17 1 0.000050432 -0.000000001 -0.000008662 18 8 0.000497847 0.000004549 -0.000026849 19 8 0.000497844 -0.000004561 -0.000026843 20 6 0.000215299 -0.000001009 0.000141914 21 1 0.000012913 0.000001772 0.000020797 22 6 0.000215299 0.000001001 0.000141914 23 1 0.000012913 -0.000001773 0.000020797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497847 RMS 0.000154266 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 = 0.009627828 at pt 34 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.30667 # 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 -2.275654 -0.730868 -0.617777 2 6 0 -2.275653 0.730892 -0.617770 3 6 0 -1.664881 1.420509 0.357401 4 6 0 -1.664887 -1.420495 0.357389 5 1 0 -2.801462 -1.222934 -1.432593 6 1 0 -2.801463 1.222968 -1.432578 7 1 0 -1.664168 2.509373 0.378325 8 1 0 -1.664177 -2.509360 0.378303 9 6 0 -0.927295 -0.771348 1.489672 10 1 0 -1.351701 -1.138519 2.447085 11 1 0 0.124632 -1.135958 1.464272 12 6 0 -0.927282 0.771349 1.489673 13 1 0 0.124651 1.135943 1.464255 14 1 0 -1.351665 1.138527 2.447093 15 6 0 2.592765 -0.000012 0.372026 16 1 0 3.665640 -0.000018 0.138957 17 1 0 2.327992 -0.000011 1.436660 18 8 0 1.984749 -1.166180 -0.255801 19 8 0 1.984761 1.166163 -0.255800 20 6 0 1.102273 -0.672222 -1.232398 21 1 0 0.596298 -1.449205 -1.763016 22 6 0 1.102280 0.672216 -1.232398 23 1 0 0.596313 1.449204 -1.763014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461760 0.000000 3 C 2.439762 1.341481 0.000000 4 C 1.341481 2.439762 2.841004 0.000000 5 H 1.087441 2.181250 3.388758 2.129522 0.000000 6 H 2.181250 1.087441 2.129522 3.388758 2.445902 7 H 3.444604 2.128171 1.089065 3.929924 4.301509 8 H 2.128171 3.444604 3.929924 1.089065 2.495526 9 C 2.502210 2.918237 2.574939 1.499167 3.500866 10 H 3.226957 3.706983 3.318657 2.131766 4.142563 11 H 3.203186 3.685295 3.311049 2.123330 4.118424 12 C 2.918237 2.502210 1.499167 2.574939 4.003667 13 H 3.685282 3.203178 2.123329 3.311038 4.745330 14 H 3.706996 3.226964 2.131767 3.318669 4.767637 15 C 5.021490 5.021494 4.488389 4.488384 5.818064 16 H 6.033719 6.033724 5.520876 5.520869 6.766735 17 H 5.093959 5.093962 4.373295 4.373292 6.003286 18 O 4.297855 4.677705 4.515171 3.709518 4.929085 19 O 4.677702 4.297861 3.709528 4.515167 5.477276 20 C 3.433888 3.709027 3.816297 3.277882 3.947468 21 H 3.174222 3.783188 4.224258 3.099984 3.421279 22 C 3.709021 3.433896 3.277893 3.816291 4.344061 23 H 3.783184 3.174232 3.099997 4.224253 4.335248 6 7 8 9 10 6 H 0.000000 7 H 2.495526 0.000000 8 H 4.301509 5.018733 0.000000 9 C 4.003667 3.541356 2.190621 0.000000 10 H 4.767622 4.205297 2.501341 1.109763 0.000000 11 H 4.745346 4.203276 2.503077 1.113614 1.773552 12 C 3.500866 2.190621 3.541357 1.542697 2.178157 13 H 4.118417 2.503084 4.203264 2.178300 2.884224 14 H 4.142570 2.501335 4.205310 2.178156 2.277046 15 C 5.818073 4.941511 4.941499 3.772918 4.600095 16 H 6.766745 5.895863 5.895849 4.849168 5.638914 17 H 6.003292 4.832642 4.832635 3.345843 3.982122 18 O 5.477286 5.217892 3.939655 3.417977 4.293979 19 O 4.929095 3.939672 5.217883 3.909052 4.873307 20 C 4.344073 4.513333 3.690891 3.396857 4.447248 21 H 4.335260 5.036406 3.289212 3.655243 4.649320 22 C 3.947482 3.690909 4.513320 3.689541 4.779056 23 H 3.421295 3.289235 5.036396 4.222819 5.311874 11 12 13 14 15 11 H 0.000000 12 C 2.178300 0.000000 13 H 2.271901 1.113614 0.000000 14 H 2.884211 1.109763 1.773552 0.000000 15 C 2.928320 3.772911 2.928301 4.600076 0.000000 16 H 3.947855 4.849162 3.947838 5.638894 1.097899 17 H 2.479099 3.345836 2.479086 3.982100 1.097064 18 O 2.533693 3.909043 3.423204 4.873291 1.457325 19 O 3.423228 3.417974 2.533676 4.293965 1.457325 20 C 2.905661 3.689534 3.390744 4.779046 2.290766 21 H 3.276581 4.222811 4.161816 5.311867 3.262582 22 C 3.390770 3.396854 2.905639 4.447240 2.290766 23 H 4.161842 3.655243 3.276563 4.649316 3.262582 16 17 18 19 20 16 H 0.000000 17 H 1.863689 0.000000 18 O 2.083546 2.083791 0.000000 19 O 2.083546 2.083791 2.332342 0.000000 20 C 2.983844 3.012993 1.405881 2.261015 0.000000 21 H 3.890823 3.916229 2.068719 3.322601 1.068301 22 C 2.983844 3.012993 2.261015 1.405881 1.344438 23 H 3.890823 3.916229 3.322601 2.068719 2.244549 21 22 23 21 H 0.000000 22 C 2.244549 0.000000 23 H 2.898409 1.068301 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): 1.7833373 0.8060270 0.7731364 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 364.4587313271 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.580030449495E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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 -0.000454551 -0.000009388 0.000107107 2 6 -0.000454566 0.000009392 0.000107114 3 6 -0.000285869 -0.000013459 -0.000022953 4 6 -0.000285861 0.000013467 -0.000022959 5 1 -0.000046551 0.000002165 0.000023527 6 1 -0.000046552 -0.000002166 0.000023529 7 1 -0.000023617 -0.000001411 -0.000001168 8 1 -0.000023615 0.000001411 -0.000001169 9 6 -0.000080469 -0.000005641 -0.000156941 10 1 0.000011234 0.000001781 -0.000015289 11 1 -0.000015920 0.000001860 -0.000027993 12 6 -0.000080465 0.000005652 -0.000156949 13 1 -0.000015921 -0.000001860 -0.000027996 14 1 0.000011238 -0.000001779 -0.000015291 15 6 0.000424976 -0.000000006 -0.000093899 16 1 0.000027607 -0.000000001 -0.000019089 17 1 0.000048282 0.000000000 -0.000009423 18 8 0.000448235 0.000005378 -0.000014096 19 8 0.000448232 -0.000005389 -0.000014093 20 6 0.000186126 -0.000000972 0.000147594 21 1 0.000010952 0.000002006 0.000021419 22 6 0.000186125 0.000000966 0.000147597 23 1 0.000010951 -0.000002006 0.000021421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454566 RMS 0.000141532 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 = 0.011957036 at pt 34 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.56435 # 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 -2.290944 -0.730869 -0.614626 2 6 0 -2.290943 0.730894 -0.614619 3 6 0 -1.674084 1.420513 0.356705 4 6 0 -1.674090 -1.420499 0.356693 5 1 0 -2.821811 -1.222928 -1.426178 6 1 0 -2.821813 1.222962 -1.426163 7 1 0 -1.673372 2.509376 0.377675 8 1 0 -1.673380 -2.509362 0.377652 9 6 0 -0.929584 -0.771350 1.484434 10 1 0 -1.348193 -1.138508 2.444410 11 1 0 0.122277 -1.135766 1.452876 12 6 0 -0.929571 0.771351 1.484433 13 1 0 0.122296 1.135751 1.452857 14 1 0 -1.348157 1.138516 2.444418 15 6 0 2.606870 -0.000012 0.369092 16 1 0 3.678631 -0.000018 0.130974 17 1 0 2.346982 -0.000012 1.434931 18 8 0 1.995857 -1.166174 -0.255876 19 8 0 1.995870 1.166157 -0.255874 20 6 0 1.107999 -0.672220 -1.227572 21 1 0 0.599145 -1.449183 -1.755511 22 6 0 1.108006 0.672213 -1.227572 23 1 0 0.599161 1.449182 -1.755510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461762 0.000000 3 C 2.439763 1.341477 0.000000 4 C 1.341477 2.439763 2.841013 0.000000 5 H 1.087455 2.181254 3.388765 2.129537 0.000000 6 H 2.181254 1.087455 2.129537 3.388765 2.445890 7 H 3.444596 2.128154 1.089064 3.929931 4.301498 8 H 2.128154 3.444596 3.929931 1.089064 2.495518 9 C 2.502197 2.918228 2.574940 1.499161 3.500872 10 H 3.226864 3.706899 3.318631 2.131734 4.142479 11 H 3.203458 3.685455 3.311053 2.123587 4.118762 12 C 2.918228 2.502197 1.499161 2.574940 4.003671 13 H 3.685442 3.203449 2.123587 3.311041 4.745521 14 H 3.706912 3.226872 2.131735 3.318642 4.767556 15 C 5.048805 5.048810 4.510500 4.510494 5.847144 16 H 6.060188 6.060194 5.542600 5.542593 6.795290 17 H 5.123006 5.123009 4.398799 4.398796 6.033066 18 O 4.323755 4.701512 4.531520 3.729402 4.958100 19 O 4.701508 4.323761 3.729411 4.531515 5.503397 20 C 3.454266 3.727901 3.824847 3.287832 3.973176 21 H 3.189076 3.795653 4.226605 3.103197 3.444212 22 C 3.727895 3.454274 3.287842 3.824840 4.367432 23 H 3.795647 3.189086 3.103210 4.226599 4.353353 6 7 8 9 10 6 H 0.000000 7 H 2.495518 0.000000 8 H 4.301498 5.018737 0.000000 9 C 4.003671 3.541369 2.190635 0.000000 10 H 4.767539 4.205257 2.501295 1.109772 0.000000 11 H 4.745538 4.203269 2.503448 1.113646 1.773536 12 C 3.500872 2.190635 3.541369 1.542701 2.178156 13 H 4.118755 2.503455 4.203256 2.178183 2.884054 14 H 4.142486 2.501289 4.205271 2.178155 2.277024 15 C 5.847154 4.961610 4.961597 3.787540 4.609300 16 H 6.795302 5.916236 5.916221 4.864407 5.649523 17 H 6.033073 4.855725 4.855717 3.366496 3.996191 18 O 5.503407 5.232045 3.958385 3.426773 4.298254 19 O 4.958112 3.958403 5.232034 3.916744 4.877066 20 C 4.367445 4.520552 3.699716 3.393604 4.442270 21 H 4.353365 5.038353 3.292224 3.646055 4.639827 22 C 3.973190 3.699736 4.520538 3.686546 4.774419 23 H 3.444228 3.292247 5.038342 4.214861 5.303551 11 12 13 14 15 11 H 0.000000 12 C 2.178182 0.000000 13 H 2.271517 1.113646 0.000000 14 H 2.884041 1.109772 1.773536 0.000000 15 C 2.939001 3.787533 2.938982 4.609280 0.000000 16 H 3.960429 4.864400 3.960412 5.649502 1.097894 17 H 2.497914 3.366489 2.497900 3.996168 1.097067 18 O 2.535954 3.916735 3.424742 4.877050 1.457345 19 O 3.424767 3.426769 2.535935 4.298238 1.457345 20 C 2.893324 3.686538 3.380099 4.774409 2.290811 21 H 3.258739 4.214853 4.147637 5.303544 3.262667 22 C 3.380126 3.393600 2.893301 4.442260 2.290811 23 H 4.147664 3.646054 3.258720 4.639822 3.262667 16 17 18 19 20 16 H 0.000000 17 H 1.863758 0.000000 18 O 2.083579 2.083759 0.000000 19 O 2.083579 2.083759 2.332331 0.000000 20 C 2.984234 3.012618 1.405872 2.261004 0.000000 21 H 3.891290 3.915859 2.068769 3.322612 1.068327 22 C 2.984234 3.012619 2.261004 1.405873 1.344433 23 H 3.891290 3.915860 3.322612 2.068769 2.244545 21 22 23 21 H 0.000000 22 C 2.244545 0.000000 23 H 2.898365 1.068327 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): 1.7889843 0.8001594 0.7666972 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 364.1315295750 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.chk" B after Tr= -0.000226 0.000000 -0.000139 Rot= 1.000000 0.000000 -0.000095 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) = -0.580883788016E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=7.17D-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 -0.000420749 -0.000010684 0.000102691 2 6 -0.000420757 0.000010689 0.000102695 3 6 -0.000258561 -0.000015347 -0.000028930 4 6 -0.000258545 0.000015354 -0.000028939 5 1 -0.000042755 0.000002424 0.000023810 6 1 -0.000042757 -0.000002425 0.000023813 7 1 -0.000021142 -0.000001588 -0.000001685 8 1 -0.000021140 0.000001589 -0.000001687 9 6 -0.000060970 -0.000006165 -0.000158967 10 1 0.000012636 0.000001972 -0.000016646 11 1 -0.000015266 0.000001895 -0.000027392 12 6 -0.000060963 0.000006178 -0.000158975 13 1 -0.000015270 -0.000001895 -0.000027394 14 1 0.000012639 -0.000001972 -0.000016649 15 6 0.000390988 -0.000000004 -0.000087482 16 1 0.000023565 -0.000000001 -0.000018285 17 1 0.000045734 0.000000000 -0.000010118 18 8 0.000404144 0.000006045 -0.000004808 19 8 0.000404141 -0.000006056 -0.000004805 20 6 0.000162955 -0.000000939 0.000148432 21 1 0.000009560 0.000002183 0.000021446 22 6 0.000162954 0.000000931 0.000148430 23 1 0.000009561 -0.000002184 0.000021445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420757 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 = 0.014411547 at pt 25 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.82204 # 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 -2.306341 -0.730870 -0.611424 2 6 0 -2.306341 0.730895 -0.611416 3 6 0 -1.683088 1.420517 0.355812 4 6 0 -1.683093 -1.420503 0.355800 5 1 0 -2.842489 -1.222923 -1.419518 6 1 0 -2.842493 1.222957 -1.419503 7 1 0 -1.682319 2.509378 0.376794 8 1 0 -1.682325 -2.509364 0.376771 9 6 0 -0.931424 -0.771351 1.478769 10 1 0 -1.344013 -1.138486 2.441370 11 1 0 0.120319 -1.135599 1.440852 12 6 0 -0.931410 0.771353 1.478769 13 1 0 0.120338 1.135584 1.440832 14 1 0 -1.343975 1.138496 2.441377 15 6 0 2.620943 -0.000012 0.366164 16 1 0 3.691490 -0.000018 0.122667 17 1 0 2.366276 -0.000012 1.433266 18 8 0 2.006750 -1.166168 -0.255738 19 8 0 2.006762 1.166151 -0.255736 20 6 0 1.113426 -0.672218 -1.222405 21 1 0 0.601634 -1.449160 -1.747580 22 6 0 1.113433 0.672211 -1.222404 23 1 0 0.601650 1.449159 -1.747579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461765 0.000000 3 C 2.439765 1.341474 0.000000 4 C 1.341474 2.439765 2.841020 0.000000 5 H 1.087469 2.181259 3.388773 2.129552 0.000000 6 H 2.181259 1.087469 2.129552 3.388773 2.445880 7 H 3.444588 2.128136 1.089063 3.929937 4.301489 8 H 2.128136 3.444588 3.929937 1.089063 2.495509 9 C 2.502188 2.918221 2.574941 1.499155 3.500880 10 H 3.226728 3.706772 3.318587 2.131692 4.142344 11 H 3.203798 3.685686 3.311090 2.123865 4.119172 12 C 2.918221 2.502187 1.499155 2.574941 4.003677 13 H 3.685671 3.203789 2.123864 3.311078 4.745788 14 H 3.706786 3.226736 2.131693 3.318600 4.767426 15 C 5.076215 5.076220 4.532404 4.532397 5.876501 16 H 6.086625 6.086631 5.564023 5.564015 6.823981 17 H 5.152500 5.152503 4.424495 4.424490 6.063425 18 O 4.349569 4.725262 4.547508 3.748814 4.987256 19 O 4.725257 4.349576 3.748824 4.547503 5.529674 20 C 3.474413 3.746577 3.832858 3.297147 3.998925 21 H 3.203610 3.807864 4.228387 3.105641 3.467102 22 C 3.746571 3.474422 3.297159 3.832850 4.390867 23 H 3.807858 3.203619 3.105656 4.228381 4.371469 6 7 8 9 10 6 H 0.000000 7 H 2.495509 0.000000 8 H 4.301489 5.018742 0.000000 9 C 4.003677 3.541381 2.190649 0.000000 10 H 4.767409 4.205216 2.501265 1.109783 0.000000 11 H 4.745806 4.203282 2.503802 1.113677 1.773503 12 C 3.500880 2.190649 3.541381 1.542704 2.178148 13 H 4.119164 2.503809 4.203268 2.178082 2.883886 14 H 4.142352 2.501259 4.205230 2.178148 2.276982 15 C 5.876512 4.981487 4.981473 3.801600 4.617735 16 H 6.823993 5.936284 5.936267 4.879067 5.659397 17 H 6.063432 4.878964 4.878955 3.387013 4.009818 18 O 5.529685 5.245852 3.976621 3.434714 4.301484 19 O 4.987269 3.976641 5.245840 3.923692 4.879900 20 C 4.390881 4.527271 3.707923 3.389333 4.436176 21 H 4.371482 5.039785 3.294446 3.635798 4.629186 22 C 3.998940 3.707944 4.527256 3.682615 4.768743 23 H 3.467120 3.294471 5.039772 4.205984 5.294223 11 12 13 14 15 11 H 0.000000 12 C 2.178082 0.000000 13 H 2.271183 1.113678 0.000000 14 H 2.883872 1.109783 1.773503 0.000000 15 C 2.949174 3.801593 2.949154 4.617714 0.000000 16 H 3.972457 4.879060 3.972439 5.659376 1.097889 17 H 2.516731 3.387006 2.516718 4.009794 1.097069 18 O 2.537316 3.923683 3.425633 4.879883 1.457366 19 O 3.425657 3.434709 2.537296 4.301467 1.457366 20 C 2.879917 3.682607 3.368561 4.768732 2.290856 21 H 3.239766 4.205976 4.132616 5.294216 3.262752 22 C 3.368588 3.389329 2.879892 4.436166 2.290856 23 H 4.132643 3.635796 3.239746 4.629181 3.262752 16 17 18 19 20 16 H 0.000000 17 H 1.863829 0.000000 18 O 2.083614 2.083726 0.000000 19 O 2.083614 2.083726 2.332319 0.000000 20 C 2.984541 3.012321 1.405866 2.260994 0.000000 21 H 3.891663 3.915581 2.068823 3.322624 1.068353 22 C 2.984541 3.012321 2.260994 1.405866 1.344429 23 H 3.891663 3.915581 3.322624 2.068823 2.244540 21 22 23 21 H 0.000000 22 C 2.244540 0.000000 23 H 2.898318 1.068353 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): 1.7949882 0.7945079 0.7604270 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 363.8211267760 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.581670262582E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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 -0.000388027 -0.000011860 0.000098911 2 6 -0.000388039 0.000011864 0.000098919 3 6 -0.000234426 -0.000017025 -0.000032681 4 6 -0.000234414 0.000017033 -0.000032691 5 1 -0.000038958 0.000002652 0.000023953 6 1 -0.000038959 -0.000002653 0.000023955 7 1 -0.000018963 -0.000001746 -0.000002018 8 1 -0.000018960 0.000001746 -0.000002019 9 6 -0.000046675 -0.000006589 -0.000157330 10 1 0.000013387 0.000002129 -0.000017607 11 1 -0.000014892 0.000001900 -0.000026315 12 6 -0.000046669 0.000006601 -0.000157337 13 1 -0.000014895 -0.000001901 -0.000026318 14 1 0.000013391 -0.000002128 -0.000017611 15 6 0.000357899 -0.000000006 -0.000080744 16 1 0.000019933 0.000000000 -0.000017118 17 1 0.000042833 -0.000000001 -0.000010629 18 8 0.000364737 0.000006507 0.000001525 19 8 0.000364737 -0.000006518 0.000001528 20 6 0.000144853 -0.000000904 0.000144901 21 1 0.000008631 0.000002293 0.000020908 22 6 0.000144847 0.000000897 0.000144908 23 1 0.000008629 -0.000002293 0.000020911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388039 RMS 0.000119402 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 = 0.016987466 at pt 144 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.07975 # 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 -2.321824 -0.730871 -0.608148 2 6 0 -2.321824 0.730897 -0.608140 3 6 0 -1.691930 1.420520 0.354772 4 6 0 -1.691935 -1.420505 0.354759 5 1 0 -2.863424 -1.222919 -1.412620 6 1 0 -2.863428 1.222953 -1.412604 7 1 0 -1.691048 2.509380 0.375733 8 1 0 -1.691053 -2.509366 0.375709 9 6 0 -0.932921 -0.771353 1.472770 10 1 0 -1.339324 -1.138455 2.438025 11 1 0 0.118649 -1.135458 1.428353 12 6 0 -0.932907 0.771355 1.472769 13 1 0 0.118668 1.135442 1.428331 14 1 0 -1.339285 1.138465 2.438032 15 6 0 2.634939 -0.000013 0.363265 16 1 0 3.704197 -0.000018 0.114189 17 1 0 2.385702 -0.000012 1.431650 18 8 0 2.017460 -1.166162 -0.255436 19 8 0 2.017472 1.166144 -0.255435 20 6 0 1.118670 -0.672216 -1.217017 21 1 0 0.603929 -1.449135 -1.739389 22 6 0 1.118677 0.672209 -1.217016 23 1 0 0.603944 1.449134 -1.739386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461768 0.000000 3 C 2.439767 1.341471 0.000000 4 C 1.341471 2.439767 2.841025 0.000000 5 H 1.087482 2.181265 3.388782 2.129567 0.000000 6 H 2.181265 1.087482 2.129567 3.388782 2.445873 7 H 3.444580 2.128118 1.089062 3.929942 4.301480 8 H 2.128118 3.444580 3.929942 1.089062 2.495499 9 C 2.502180 2.918216 2.574941 1.499149 3.500890 10 H 3.226546 3.706602 3.318528 2.131638 4.142159 11 H 3.204205 3.685985 3.311162 2.124163 4.119652 12 C 2.918216 2.502180 1.499149 2.574941 4.003685 13 H 3.685970 3.204196 2.124162 3.311149 4.746129 14 H 3.706617 3.226555 2.131640 3.318541 4.767248 15 C 5.103655 5.103660 4.554095 4.554087 5.906036 16 H 6.113006 6.113012 5.585158 5.585150 6.852757 17 H 5.182251 5.182255 4.450243 4.450237 6.094152 18 O 4.375302 4.748959 4.563206 3.767843 5.016505 19 O 4.748954 4.375309 3.767854 4.563200 5.556064 20 C 3.494447 3.765163 3.840513 3.306043 4.024750 21 H 3.218017 3.819986 4.229822 3.107614 3.490055 22 C 3.765156 3.494456 3.306055 3.840504 4.414397 23 H 3.819979 3.218027 3.107628 4.229815 4.389679 6 7 8 9 10 6 H 0.000000 7 H 2.495499 0.000000 8 H 4.301480 5.018746 0.000000 9 C 4.003685 3.541392 2.190661 0.000000 10 H 4.767230 4.205171 2.501252 1.109795 0.000000 11 H 4.746148 4.203315 2.504137 1.113707 1.773452 12 C 3.500889 2.190661 3.541392 1.542708 2.178134 13 H 4.119644 2.504145 4.203300 2.177999 2.883718 14 H 4.142167 2.501245 4.205186 2.178133 2.276919 15 C 5.906047 5.001137 5.001121 3.815179 4.625521 16 H 6.852770 5.956018 5.956000 4.893216 5.668629 17 H 6.094160 4.902234 4.902224 3.407332 4.023016 18 O 5.556076 5.259374 3.994447 3.441993 4.303894 19 O 5.016518 3.994468 5.259360 3.930064 4.882005 20 C 4.414412 4.533643 3.715702 3.384347 4.429272 21 H 4.389694 5.040883 3.296159 3.624811 4.617742 22 C 4.024766 3.715724 4.533627 3.678026 4.762310 23 H 3.490073 3.296185 5.040869 4.196482 5.284191 11 12 13 14 15 11 H 0.000000 12 C 2.177998 0.000000 13 H 2.270900 1.113707 0.000000 14 H 2.883703 1.109795 1.773451 0.000000 15 C 2.958947 3.815172 2.958926 4.625499 0.000000 16 H 3.984019 4.893208 3.984000 5.668606 1.097885 17 H 2.535503 3.407325 2.535490 4.022991 1.097071 18 O 2.538026 3.930055 3.426057 4.881988 1.457386 19 O 3.426082 3.441988 2.538005 4.303875 1.457386 20 C 2.865767 3.678018 3.356412 4.762299 2.290899 21 H 3.220012 4.196474 4.117034 5.284183 3.262838 22 C 3.356441 3.384342 2.865740 4.429260 2.290899 23 H 4.117062 3.624809 3.219989 4.617735 3.262838 16 17 18 19 20 16 H 0.000000 17 H 1.863902 0.000000 18 O 2.083649 2.083690 0.000000 19 O 2.083649 2.083690 2.332306 0.000000 20 C 2.984779 3.012086 1.405860 2.260985 0.000000 21 H 3.891960 3.915374 2.068879 3.322636 1.068380 22 C 2.984779 3.012086 2.260985 1.405860 1.344425 23 H 3.891960 3.915375 3.322636 2.068879 2.244536 21 22 23 21 H 0.000000 22 C 2.244536 0.000000 23 H 2.898270 1.068380 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): 1.8012781 0.7890279 0.7542997 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 363.5237757183 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.582393449770E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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=1.66D-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 -0.000356087 -0.000012870 0.000095449 2 6 -0.000356098 0.000012876 0.000095454 3 6 -0.000212953 -0.000018445 -0.000034464 4 6 -0.000212938 0.000018450 -0.000034477 5 1 -0.000035163 0.000002841 0.000023904 6 1 -0.000035164 -0.000002841 0.000023908 7 1 -0.000017034 -0.000001880 -0.000002190 8 1 -0.000017032 0.000001880 -0.000002192 9 6 -0.000036878 -0.000006897 -0.000152356 10 1 0.000013552 0.000002246 -0.000018168 11 1 -0.000014703 0.000001879 -0.000024822 12 6 -0.000036875 0.000006911 -0.000152364 13 1 -0.000014708 -0.000001879 -0.000024825 14 1 0.000013556 -0.000002247 -0.000018172 15 6 0.000325682 -0.000000003 -0.000073717 16 1 0.000016759 0.000000000 -0.000015675 17 1 0.000039631 0.000000000 -0.000010877 18 8 0.000329265 0.000006741 0.000005357 19 8 0.000329254 -0.000006752 0.000005363 20 6 0.000130907 -0.000000871 0.000137570 21 1 0.000008055 0.000002327 0.000019868 22 6 0.000130915 0.000000862 0.000137558 23 1 0.000008057 -0.000002329 0.000019865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356098 RMS 0.000109401 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 = 0.019729724 at pt 191 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.33747 # 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 -2.337378 -0.730873 -0.604779 2 6 0 -2.337378 0.730899 -0.604770 3 6 0 -1.700659 1.420523 0.353638 4 6 0 -1.700663 -1.420508 0.353625 5 1 0 -2.884549 -1.222917 -1.405492 6 1 0 -2.884555 1.222951 -1.405474 7 1 0 -1.699609 2.509383 0.374542 8 1 0 -1.699612 -2.509368 0.374517 9 6 0 -0.934191 -0.771354 1.466527 10 1 0 -1.334296 -1.138412 2.434443 11 1 0 0.117149 -1.135340 1.415533 12 6 0 -0.934177 0.771357 1.466526 13 1 0 0.117169 1.135325 1.415509 14 1 0 -1.334255 1.138423 2.434450 15 6 0 2.648827 -0.000013 0.360413 16 1 0 3.716747 -0.000018 0.105685 17 1 0 2.405104 -0.000012 1.430072 18 8 0 2.028032 -1.166156 -0.255022 19 8 0 2.028044 1.166137 -0.255020 20 6 0 1.123853 -0.672214 -1.211530 21 1 0 0.606197 -1.449111 -1.731103 22 6 0 1.123860 0.672207 -1.211529 23 1 0 0.606213 1.449109 -1.731101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461772 0.000000 3 C 2.439770 1.341469 0.000000 4 C 1.341469 2.439770 2.841030 0.000000 5 H 1.087495 2.181271 3.388791 2.129582 0.000000 6 H 2.181271 1.087495 2.129582 3.388791 2.445868 7 H 3.444572 2.128100 1.089061 3.929946 4.301472 8 H 2.128100 3.444572 3.929946 1.089061 2.495488 9 C 2.502175 2.918213 2.574940 1.499144 3.500900 10 H 3.226318 3.706388 3.318451 2.131574 4.141923 11 H 3.204677 3.686350 3.311266 2.124479 4.120199 12 C 2.918213 2.502175 1.499144 2.574941 4.003694 13 H 3.686334 3.204667 2.124478 3.311252 4.746542 14 H 3.706404 3.226328 2.131575 3.318465 4.767021 15 C 5.131080 5.131086 4.575587 4.575578 5.935669 16 H 6.139327 6.139334 5.606042 5.606033 6.881588 17 H 5.212093 5.212097 4.475927 4.475921 6.125060 18 O 4.400977 4.772624 4.578702 3.786597 5.045816 19 O 4.772618 4.400985 3.786608 4.578694 5.582539 20 C 3.514499 3.783781 3.848008 3.314746 4.050701 21 H 3.232508 3.832193 4.231138 3.109424 3.513189 22 C 3.783773 3.514508 3.314760 3.847998 4.438069 23 H 3.832186 3.232518 3.109439 4.231130 4.408079 6 7 8 9 10 6 H 0.000000 7 H 2.495488 0.000000 8 H 4.301472 5.018751 0.000000 9 C 4.003694 3.541402 2.190674 0.000000 10 H 4.767002 4.205123 2.501255 1.109810 0.000000 11 H 4.746562 4.203365 2.504454 1.113734 1.773382 12 C 3.500900 2.190674 3.541402 1.542710 2.178113 13 H 4.120191 2.504462 4.203350 2.177931 2.883549 14 H 4.141931 2.501247 4.205139 2.178112 2.276835 15 C 5.935681 5.020573 5.020556 3.828377 4.632798 16 H 6.881602 5.975474 5.975455 4.906942 5.677332 17 H 6.125068 4.925432 4.925420 3.427417 4.035819 18 O 5.582552 5.272688 4.011966 3.448820 4.305722 19 O 5.045830 4.011988 5.272673 3.936042 4.883594 20 C 4.438085 4.539837 3.723256 3.378959 4.421873 21 H 4.408095 5.041840 3.297656 3.613446 4.605847 22 C 4.050719 3.723280 4.539819 3.673068 4.755417 23 H 3.513209 3.297685 5.041825 4.186661 5.273766 11 12 13 14 15 11 H 0.000000 12 C 2.177930 0.000000 13 H 2.270665 1.113734 0.000000 14 H 2.883534 1.109810 1.773381 0.000000 15 C 2.968440 3.828369 2.968419 4.632775 0.000000 16 H 3.995217 4.906934 3.995198 5.677308 1.097880 17 H 2.554196 3.427410 2.554183 4.035793 1.097073 18 O 2.538341 3.936034 3.426206 4.883576 1.457407 19 O 3.426232 3.448815 2.538318 4.305702 1.457407 20 C 2.851210 3.673060 3.343942 4.755405 2.290940 21 H 3.199834 4.186653 4.101174 5.273758 3.262922 22 C 3.343972 3.378954 2.851182 4.421861 2.290940 23 H 4.101203 3.613443 3.199810 4.605840 3.262922 16 17 18 19 20 16 H 0.000000 17 H 1.863976 0.000000 18 O 2.083686 2.083654 0.000000 19 O 2.083686 2.083654 2.332293 0.000000 20 C 2.984963 3.011897 1.405854 2.260976 0.000000 21 H 3.892195 3.915224 2.068935 3.322648 1.068406 22 C 2.984963 3.011897 2.260976 1.405855 1.344421 23 H 3.892195 3.915224 3.322648 2.068935 2.244531 21 22 23 21 H 0.000000 22 C 2.244531 0.000000 23 H 2.898220 1.068406 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): 1.8077790 0.7836706 0.7482851 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 363.2353449051 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.583055649687E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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=7.20D-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 -0.000324725 -0.000013695 0.000092008 2 6 -0.000324742 0.000013700 0.000092019 3 6 -0.000193660 -0.000019570 -0.000034552 4 6 -0.000193648 0.000019578 -0.000034566 5 1 -0.000031382 0.000002985 0.000023636 6 1 -0.000031383 -0.000002988 0.000023638 7 1 -0.000015318 -0.000001986 -0.000002223 8 1 -0.000015314 0.000001986 -0.000002225 9 6 -0.000030824 -0.000007089 -0.000144447 10 1 0.000013211 0.000002323 -0.000018341 11 1 -0.000014625 0.000001832 -0.000022987 12 6 -0.000030819 0.000007103 -0.000144452 13 1 -0.000014629 -0.000001833 -0.000022990 14 1 0.000013215 -0.000002322 -0.000018345 15 6 0.000294316 -0.000000004 -0.000066439 16 1 0.000014065 -0.000000001 -0.000014034 17 1 0.000036179 -0.000000002 -0.000010812 18 8 0.000297040 0.000006739 0.000007149 19 8 0.000297045 -0.000006750 0.000007147 20 6 0.000120265 -0.000000837 0.000127015 21 1 0.000007742 0.000002289 0.000018383 22 6 0.000120251 0.000000830 0.000127033 23 1 0.000007740 -0.000002288 0.000018385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324742 RMS 0.000099836 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 = 0.022505462 at pt 191 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.59520 # 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 -2.352995 -0.730875 -0.601298 2 6 0 -2.352997 0.730901 -0.601289 3 6 0 -1.709328 1.420525 0.352462 4 6 0 -1.709331 -1.420510 0.352449 5 1 0 -2.905809 -1.222915 -1.398144 6 1 0 -2.905816 1.222950 -1.398126 7 1 0 -1.708059 2.509386 0.373274 8 1 0 -1.708060 -2.509371 0.373248 9 6 0 -0.935350 -0.771355 1.460134 10 1 0 -1.329098 -1.138359 2.430693 11 1 0 0.115705 -1.135246 1.402537 12 6 0 -0.935336 0.771358 1.460133 13 1 0 0.115725 1.135231 1.402511 14 1 0 -1.329055 1.138371 2.430700 15 6 0 2.662583 -0.000013 0.357632 16 1 0 3.729147 -0.000018 0.097300 17 1 0 2.424339 -0.000013 1.428526 18 8 0 2.038514 -1.166150 -0.254543 19 8 0 2.038526 1.166131 -0.254541 20 6 0 1.129098 -0.672213 -1.206067 21 1 0 0.608612 -1.449086 -1.722894 22 6 0 1.129104 0.672205 -1.206066 23 1 0 0.608627 1.449084 -1.722891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461776 0.000000 3 C 2.439772 1.341467 0.000000 4 C 1.341467 2.439772 2.841035 0.000000 5 H 1.087507 2.181279 3.388801 2.129596 0.000000 6 H 2.181279 1.087507 2.129596 3.388800 2.445865 7 H 3.444564 2.128080 1.089060 3.929951 4.301465 8 H 2.128081 3.444564 3.929951 1.089060 2.495476 9 C 2.502171 2.918211 2.574940 1.499138 3.500910 10 H 3.226047 3.706133 3.318359 2.131499 4.141638 11 H 3.205207 3.686775 3.311400 2.124810 4.120807 12 C 2.918211 2.502170 1.499138 2.574940 4.003703 13 H 3.686758 3.205197 2.124809 3.311385 4.747020 14 H 3.706150 3.226058 2.131500 3.318374 4.766747 15 C 5.158462 5.158469 4.596908 4.596898 5.965336 16 H 6.165601 6.165609 5.626727 5.626717 6.910461 17 H 5.241877 5.241882 4.501450 4.501443 6.155976 18 O 4.426630 4.796290 4.594090 3.805191 5.075173 19 O 4.796283 4.426638 3.805204 4.594081 5.609084 20 C 3.534708 3.802560 3.855545 3.323492 4.076842 21 H 3.247295 3.844667 4.232566 3.111387 3.536633 22 C 3.802551 3.534717 3.323506 3.855534 4.461940 23 H 3.844659 3.247306 3.111403 4.232557 4.426772 6 7 8 9 10 6 H 0.000000 7 H 2.495476 0.000000 8 H 4.301465 5.018756 0.000000 9 C 4.003703 3.541412 2.190685 0.000000 10 H 4.766726 4.205072 2.501274 1.109826 0.000000 11 H 4.747041 4.203432 2.504751 1.113756 1.773294 12 C 3.500910 2.190685 3.541412 1.542713 2.178085 13 H 4.120798 2.504759 4.203415 2.177877 2.883380 14 H 4.141647 2.501266 4.205089 2.178085 2.276729 15 C 5.965350 5.039825 5.039806 3.841303 4.639712 16 H 6.910477 5.994704 5.994683 4.920347 5.685629 17 H 6.155986 4.948470 4.948456 3.447243 4.048266 18 O 5.609098 5.285879 4.029290 3.455409 4.307212 19 O 5.075188 4.029315 5.285862 3.941814 4.884879 20 C 4.461957 4.546025 3.730797 3.373485 4.414299 21 H 4.426789 5.042854 3.299240 3.602056 4.593861 22 C 4.076861 3.730823 4.546005 3.668032 4.748359 23 H 3.536654 3.299270 5.042837 4.176825 5.263260 11 12 13 14 15 11 H 0.000000 12 C 2.177877 0.000000 13 H 2.270477 1.113757 0.000000 14 H 2.883364 1.109826 1.773294 0.000000 15 C 2.977779 3.841295 2.977757 4.639688 0.000000 16 H 4.006163 4.920339 4.006144 5.685604 1.097876 17 H 2.572785 3.447236 2.572772 4.048239 1.097075 18 O 2.538515 3.941806 3.426266 4.884861 1.457428 19 O 3.426293 3.455402 2.538492 4.307191 1.457428 20 C 2.836578 3.668025 3.331435 4.748347 2.290979 21 H 3.179586 4.176818 4.085314 5.263253 3.263004 22 C 3.331466 3.373479 2.836548 4.414286 2.290979 23 H 4.085344 3.602052 3.179560 4.593852 3.263004 16 17 18 19 20 16 H 0.000000 17 H 1.864051 0.000000 18 O 2.083722 2.083617 0.000000 19 O 2.083722 2.083617 2.332281 0.000000 20 C 2.985107 3.011741 1.405848 2.260967 0.000000 21 H 3.892382 3.915115 2.068991 3.322660 1.068432 22 C 2.985107 3.011741 2.260967 1.405848 1.344419 23 H 3.892382 3.915115 3.322660 2.068991 2.244527 21 22 23 21 H 0.000000 22 C 2.244527 0.000000 23 H 2.898170 1.068432 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): 1.8144126 0.7783865 0.7423520 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 362.9515564933 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.583658415227E-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=1.18D-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=5.17D-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=1.88D-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=2.33D-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 -0.000293863 -0.000014292 0.000088370 2 6 -0.000293873 0.000014297 0.000088372 3 6 -0.000176121 -0.000020376 -0.000033225 4 6 -0.000176102 0.000020382 -0.000033245 5 1 -0.000027640 0.000003085 0.000023125 6 1 -0.000027642 -0.000003085 0.000023130 7 1 -0.000013776 -0.000002059 -0.000002139 8 1 -0.000013775 0.000002060 -0.000002143 9 6 -0.000027699 -0.000007166 -0.000134112 10 1 0.000012465 0.000002359 -0.000018158 11 1 -0.000014587 0.000001769 -0.000020903 12 6 -0.000027697 0.000007180 -0.000134120 13 1 -0.000014593 -0.000001769 -0.000020905 14 1 0.000012470 -0.000002359 -0.000018163 15 6 0.000263823 -0.000000003 -0.000058964 16 1 0.000011844 0.000000000 -0.000012260 17 1 0.000032546 0.000000001 -0.000010411 18 8 0.000267501 0.000006506 0.000007348 19 8 0.000267490 -0.000006516 0.000007354 20 6 0.000112022 -0.000000793 0.000113984 21 1 0.000007588 0.000002172 0.000016549 22 6 0.000112030 0.000000782 0.000113971 23 1 0.000007591 -0.000002174 0.000016545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293873 RMS 0.000090595 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 = 0.025313725 at pt 191 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.85293 # 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 -2.368672 -0.730877 -0.597689 2 6 0 -2.368674 0.730903 -0.597680 3 6 0 -1.717992 1.420527 0.351297 4 6 0 -1.717994 -1.420511 0.351283 5 1 0 -2.927152 -1.222915 -1.390592 6 1 0 -2.927160 1.222950 -1.390573 7 1 0 -1.716458 2.509389 0.371983 8 1 0 -1.716458 -2.509373 0.371955 9 6 0 -0.936511 -0.771356 1.453679 10 1 0 -1.323885 -1.138296 2.426845 11 1 0 0.114208 -1.135173 1.389501 12 6 0 -0.936497 0.771359 1.453678 13 1 0 0.114227 1.135158 1.389474 14 1 0 -1.323841 1.138308 2.426852 15 6 0 2.676189 -0.000013 0.354945 16 1 0 3.741405 -0.000018 0.089175 17 1 0 2.443269 -0.000013 1.427011 18 8 0 2.048954 -1.166145 -0.254046 19 8 0 2.048966 1.166126 -0.254045 20 6 0 1.134526 -0.672213 -1.200745 21 1 0 0.611339 -1.449061 -1.714926 22 6 0 1.134533 0.672204 -1.200745 23 1 0 0.611354 1.449059 -1.714924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461780 0.000000 3 C 2.439775 1.341464 0.000000 4 C 1.341464 2.439775 2.841039 0.000000 5 H 1.087518 2.181287 3.388810 2.129609 0.000000 6 H 2.181287 1.087518 2.129609 3.388810 2.445865 7 H 3.444556 2.128060 1.089059 3.929955 4.301458 8 H 2.128060 3.444556 3.929955 1.089059 2.495461 9 C 2.502166 2.918209 2.574939 1.499132 3.500919 10 H 3.225737 3.705839 3.318252 2.131414 4.141310 11 H 3.205787 3.687252 3.311559 2.125153 4.121466 12 C 2.918209 2.502166 1.499132 2.574939 4.003712 13 H 3.687233 3.205776 2.125152 3.311543 4.747553 14 H 3.705857 3.225748 2.131415 3.318268 4.766431 15 C 5.185778 5.185785 4.618092 4.618081 5.994982 16 H 6.191848 6.191856 5.647271 5.647260 6.939369 17 H 5.271465 5.271470 4.526719 4.526711 6.186743 18 O 4.452299 4.819990 4.609468 3.823745 5.104565 19 O 4.819982 4.452307 3.823758 4.609457 5.635690 20 C 3.555210 3.821627 3.863322 3.332509 4.103236 21 H 3.262587 3.857585 4.234336 3.113813 3.560513 22 C 3.821617 3.555220 3.332525 3.863310 4.486068 23 H 3.857576 3.262599 3.113830 4.234325 4.445859 6 7 8 9 10 6 H 0.000000 7 H 2.495461 0.000000 8 H 4.301458 5.018762 0.000000 9 C 4.003712 3.541422 2.190696 0.000000 10 H 4.766409 4.205018 2.501308 1.109845 0.000000 11 H 4.747575 4.203512 2.505027 1.113774 1.773191 12 C 3.500919 2.190696 3.541422 1.542715 2.178052 13 H 4.121456 2.505036 4.203494 2.177835 2.883210 14 H 4.141320 2.501300 4.205037 2.178051 2.276604 15 C 5.994997 5.058926 5.058905 3.854061 4.646402 16 H 6.939385 6.013766 6.013742 4.933531 5.693641 17 H 6.186754 4.971268 4.971253 3.466784 4.060395 18 O 5.635706 5.299036 4.046538 3.461963 4.308596 19 O 5.104581 4.046564 5.299017 3.947559 4.886067 20 C 4.486087 4.552381 3.738536 3.368233 4.406863 21 H 4.445878 5.044121 3.301208 3.590987 4.582133 22 C 4.103256 3.738565 4.552359 3.663203 4.741428 23 H 3.560536 3.301241 5.044101 4.167274 5.252981 11 12 13 14 15 11 H 0.000000 12 C 2.177835 0.000000 13 H 2.270331 1.113774 0.000000 14 H 2.883193 1.109845 1.773191 0.000000 15 C 2.987079 3.854053 2.987057 4.646377 0.000000 16 H 4.016962 4.933524 4.016942 5.693614 1.097870 17 H 2.591239 3.466777 2.591227 4.060366 1.097077 18 O 2.538789 3.947551 3.426415 4.886048 1.457449 19 O 3.426442 3.461956 2.538764 4.308574 1.457449 20 C 2.822190 3.663195 3.319162 4.741416 2.291015 21 H 3.159609 4.167267 4.069718 5.252974 3.263083 22 C 3.319194 3.368227 2.822159 4.406849 2.291015 23 H 4.069750 3.590983 3.159582 4.582124 3.263083 16 17 18 19 20 16 H 0.000000 17 H 1.864126 0.000000 18 O 2.083757 2.083579 0.000000 19 O 2.083757 2.083579 2.332270 0.000000 20 C 2.985223 3.011605 1.405840 2.260958 0.000000 21 H 3.892534 3.915032 2.069045 3.322671 1.068457 22 C 2.985223 3.011605 2.260958 1.405840 1.344417 23 H 3.892533 3.915032 3.322672 2.069045 2.244523 21 22 23 21 H 0.000000 22 C 2.244523 0.000000 23 H 2.898120 1.068457 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): 1.8210986 0.7731290 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 362.6682492203 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.584203029118E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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=7.18D-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 -0.000263534 -0.000014669 0.000084351 2 6 -0.000263552 0.000014674 0.000084362 3 6 -0.000159916 -0.000020855 -0.000030798 4 6 -0.000159900 0.000020863 -0.000030819 5 1 -0.000023977 0.000003133 0.000022374 6 1 -0.000023978 -0.000003136 0.000022378 7 1 -0.000012382 -0.000002104 -0.000001967 8 1 -0.000012378 0.000002105 -0.000001969 9 6 -0.000026649 -0.000007145 -0.000121980 10 1 0.000011426 0.000002358 -0.000017673 11 1 -0.000014538 0.000001696 -0.000018667 12 6 -0.000026644 0.000007159 -0.000121988 13 1 -0.000014543 -0.000001697 -0.000018670 14 1 0.000011431 -0.000002357 -0.000017678 15 6 0.000234280 -0.000000002 -0.000051339 16 1 0.000010082 0.000000001 -0.000010438 17 1 0.000028805 -0.000000003 -0.000009679 18 8 0.000240068 0.000006056 0.000006418 19 8 0.000240072 -0.000006066 0.000006416 20 6 0.000105404 -0.000000758 0.000099227 21 1 0.000007519 0.000001995 0.000014448 22 6 0.000105389 0.000000748 0.000099239 23 1 0.000007517 -0.000001995 0.000014450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263552 RMS 0.000081633 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 = 0.028176757 at pt 143 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.11065 # 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 -2.384401 -0.730879 -0.593939 2 6 0 -2.384404 0.730906 -0.593929 3 6 0 -1.726701 1.420529 0.350192 4 6 0 -1.726702 -1.420513 0.350177 5 1 0 -2.948527 -1.222916 -1.382850 6 1 0 -2.948538 1.222951 -1.382830 7 1 0 -1.724866 2.509392 0.370720 8 1 0 -1.724862 -2.509376 0.370691 9 6 0 -0.937772 -0.771356 1.447246 10 1 0 -1.318797 -1.138224 2.422966 11 1 0 0.112560 -1.135118 1.376544 12 6 0 -0.937757 0.771361 1.447244 13 1 0 0.112580 1.135103 1.376514 14 1 0 -1.318750 1.138238 2.422973 15 6 0 2.689621 -0.000013 0.352379 16 1 0 3.753532 -0.000018 0.081452 17 1 0 2.461755 -0.000013 1.425533 18 8 0 2.059394 -1.166140 -0.253574 19 8 0 2.059405 1.166121 -0.253572 20 6 0 1.140252 -0.672213 -1.195682 21 1 0 0.614535 -1.449038 -1.707363 22 6 0 1.140258 0.672204 -1.195681 23 1 0 0.614550 1.449035 -1.707361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461785 0.000000 3 C 2.439777 1.341461 0.000000 4 C 1.341461 2.439777 2.841043 0.000000 5 H 1.087529 2.181296 3.388820 2.129621 0.000000 6 H 2.181296 1.087529 2.129621 3.388820 2.445867 7 H 3.444548 2.128040 1.089058 3.929959 4.301451 8 H 2.128040 3.444548 3.929960 1.089058 2.495444 9 C 2.502161 2.918207 2.574937 1.499125 3.500927 10 H 3.225393 3.705513 3.318132 2.131321 4.140946 11 H 3.206404 3.687768 3.311739 2.125503 4.122162 12 C 2.918207 2.502161 1.499125 2.574937 4.003720 13 H 3.687748 3.206392 2.125502 3.311722 4.748128 14 H 3.705533 3.225405 2.131323 3.318150 4.766080 15 C 5.213001 5.213010 4.639165 4.639152 6.024552 16 H 6.218080 6.218090 5.667727 5.667714 6.968304 17 H 5.300722 5.300728 4.551644 4.551634 6.217206 18 O 4.478014 4.843755 4.624923 3.842362 5.133981 19 O 4.843745 4.478023 3.842376 4.624910 5.662345 20 C 3.576131 3.841099 3.871526 3.342014 4.129942 21 H 3.278579 3.871114 4.236666 3.116998 3.584948 22 C 3.841088 3.576142 3.342031 3.871512 4.510508 23 H 3.871103 3.278591 3.117016 4.236653 4.465439 6 7 8 9 10 6 H 0.000000 7 H 2.495444 0.000000 8 H 4.301451 5.018768 0.000000 9 C 4.003720 3.541431 2.190707 0.000000 10 H 4.766056 4.204963 2.501356 1.109866 0.000000 11 H 4.748152 4.203602 2.505284 1.113785 1.773074 12 C 3.500927 2.190707 3.541431 1.542717 2.178013 13 H 4.122152 2.505293 4.203582 2.177803 2.883040 14 H 4.140957 2.501347 4.204983 2.178012 2.276463 15 C 6.024569 5.077908 5.077883 3.866740 4.652985 16 H 6.968322 6.032715 6.032689 4.946583 5.701466 17 H 6.217218 4.993749 4.993731 3.486003 4.072219 18 O 5.662363 5.312241 4.063814 3.468666 4.310084 19 O 5.133999 4.063844 5.312218 3.953438 4.887342 20 C 4.510529 4.559071 3.746675 3.363492 4.399853 21 H 4.465460 5.045829 3.303848 3.580568 4.570996 22 C 4.129964 3.746706 4.559045 3.658844 4.734893 23 H 3.584972 3.303883 5.045807 4.158291 5.243219 11 12 13 14 15 11 H 0.000000 12 C 2.177803 0.000000 13 H 2.270221 1.113786 0.000000 14 H 2.883021 1.109866 1.773074 0.000000 15 C 2.996434 3.866732 2.996412 4.652957 0.000000 16 H 4.027703 4.946575 4.027682 5.701437 1.097865 17 H 2.609517 3.485996 2.609505 4.072188 1.097078 18 O 2.539372 3.953430 3.426806 4.887323 1.457470 19 O 3.426833 3.468659 2.539345 4.310059 1.457470 20 C 2.808341 3.658837 3.307370 4.734880 2.291046 21 H 3.140224 4.158284 4.054632 5.243212 3.263157 22 C 3.307404 3.363485 2.808307 4.399837 2.291046 23 H 4.054665 3.580563 3.140193 4.570985 3.263157 16 17 18 19 20 16 H 0.000000 17 H 1.864200 0.000000 18 O 2.083791 2.083542 0.000000 19 O 2.083791 2.083542 2.332261 0.000000 20 C 2.985323 3.011476 1.405829 2.260948 0.000000 21 H 3.892662 3.914962 2.069094 3.322681 1.068481 22 C 2.985323 3.011477 2.260948 1.405829 1.344417 23 H 3.892662 3.914962 3.322681 2.069094 2.244520 21 22 23 21 H 0.000000 22 C 2.244520 0.000000 23 H 2.898072 1.068481 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): 1.8277567 0.7678577 0.7306188 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 362.3816711744 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.584690889538E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=5.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-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=2.28D-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 -0.000233909 -0.000014815 0.000079870 2 6 -0.000233923 0.000014819 0.000079877 3 6 -0.000144705 -0.000021021 -0.000027613 4 6 -0.000144685 0.000021028 -0.000027639 5 1 -0.000020438 0.000003140 0.000021404 6 1 -0.000020438 -0.000003141 0.000021410 7 1 -0.000011099 -0.000002119 -0.000001725 8 1 -0.000011096 0.000002120 -0.000001730 9 6 -0.000026795 -0.000007039 -0.000108764 10 1 0.000010220 0.000002325 -0.000016957 11 1 -0.000014431 0.000001624 -0.000016389 12 6 -0.000026793 0.000007055 -0.000108772 13 1 -0.000014439 -0.000001625 -0.000016392 14 1 0.000010226 -0.000002326 -0.000016964 15 6 0.000205812 -0.000000005 -0.000043665 16 1 0.000008731 -0.000000001 -0.000008634 17 1 0.000025044 0.000000002 -0.000008646 18 8 0.000214339 0.000005421 0.000004836 19 8 0.000214330 -0.000005432 0.000004836 20 6 0.000099574 -0.000000723 0.000083631 21 1 0.000007442 0.000001760 0.000012204 22 6 0.000099589 0.000000713 0.000083619 23 1 0.000007443 -0.000001761 0.000012203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233923 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 = 0.031149056 at pt 143 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.36838 # 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 -2.400174 -0.730882 -0.590039 2 6 0 -2.400178 0.730909 -0.590028 3 6 0 -1.735497 1.420532 0.349189 4 6 0 -1.735496 -1.420515 0.349172 5 1 0 -2.969892 -1.222918 -1.374936 6 1 0 -2.969905 1.222953 -1.374913 7 1 0 -1.733332 2.509396 0.369536 8 1 0 -1.733326 -2.509379 0.369504 9 6 0 -0.939211 -0.771357 1.440904 10 1 0 -1.313936 -1.138147 2.419116 11 1 0 0.110688 -1.135078 1.363758 12 6 0 -0.939196 0.771361 1.440902 13 1 0 0.110707 1.135063 1.363726 14 1 0 -1.313886 1.138161 2.419123 15 6 0 2.702850 -0.000014 0.349970 16 1 0 3.765529 -0.000019 0.074272 17 1 0 2.479660 -0.000013 1.424107 18 8 0 2.069863 -1.166137 -0.253157 19 8 0 2.069875 1.166117 -0.253156 20 6 0 1.146370 -0.672214 -1.190982 21 1 0 0.618337 -1.449016 -1.700357 22 6 0 1.146376 0.672205 -1.190981 23 1 0 0.618352 1.449012 -1.700356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461791 0.000000 3 C 2.439780 1.341457 0.000000 4 C 1.341457 2.439779 2.841047 0.000000 5 H 1.087539 2.181305 3.388829 2.129631 0.000000 6 H 2.181305 1.087539 2.129631 3.388829 2.445871 7 H 3.444541 2.128018 1.089056 3.929964 4.301445 8 H 2.128018 3.444541 3.929964 1.089056 2.495426 9 C 2.502155 2.918204 2.574935 1.499119 3.500933 10 H 3.225026 3.705164 3.318004 2.131223 4.140557 11 H 3.207043 3.688310 3.311932 2.125854 4.122879 12 C 2.918204 2.502155 1.499119 2.574935 4.003726 13 H 3.688288 3.207030 2.125853 3.311913 4.748730 14 H 3.705186 3.225039 2.131225 3.318023 4.765704 15 C 5.240099 5.240109 4.660137 4.660123 6.053990 16 H 6.244306 6.244316 5.688131 5.688115 6.997255 17 H 5.329515 5.329522 4.576128 4.576117 6.247219 18 O 4.503795 4.867600 4.640522 3.861123 5.163404 19 O 4.867590 4.503805 3.861140 4.640508 5.689035 20 C 3.597575 3.861075 3.880318 3.352190 4.157009 21 H 3.295441 3.885400 4.239750 3.121204 3.610042 22 C 3.861062 3.597588 3.352210 3.880302 4.535305 23 H 3.885388 3.295455 3.121226 4.239735 4.485599 6 7 8 9 10 6 H 0.000000 7 H 2.495426 0.000000 8 H 4.301445 5.018775 0.000000 9 C 4.003726 3.541440 2.190717 0.000000 10 H 4.765678 4.204906 2.501415 1.109888 0.000000 11 H 4.748756 4.203698 2.505520 1.113791 1.772947 12 C 3.500933 2.190717 3.541440 1.542718 2.177970 13 H 4.122868 2.505531 4.203676 2.177779 2.882870 14 H 4.140568 2.501405 4.204928 2.177970 2.276308 15 C 6.054009 5.096787 5.096759 3.879396 4.659537 16 H 6.997275 6.051596 6.051566 4.959558 5.709167 17 H 6.247232 5.015830 5.015810 3.504843 4.083719 18 O 5.689055 5.325560 4.081208 3.475662 4.311836 19 O 5.163424 4.081241 5.325534 3.959576 4.888849 20 C 4.535329 4.566239 3.755388 3.359509 4.393519 21 H 4.485623 5.048151 3.307418 3.571092 4.560743 22 C 4.157033 3.755424 4.566210 3.655183 4.728986 23 H 3.610069 3.307459 5.048125 4.150127 5.234231 11 12 13 14 15 11 H 0.000000 12 C 2.177778 0.000000 13 H 2.270141 1.113792 0.000000 14 H 2.882850 1.109888 1.772947 0.000000 15 C 3.005902 3.879388 3.005878 4.659508 0.000000 16 H 4.038440 4.959550 4.038418 5.709136 1.097859 17 H 2.627554 3.504836 2.627542 4.083686 1.097080 18 O 2.540423 3.959568 3.427554 4.888828 1.457490 19 O 3.427582 3.475654 2.540395 4.311809 1.457490 20 C 2.795278 3.655176 3.296268 4.728972 2.291074 21 H 3.121709 4.150119 4.040266 5.234223 3.263225 22 C 3.296303 3.359502 2.795242 4.393503 2.291074 23 H 4.040301 3.571087 3.121676 4.560732 3.263226 16 17 18 19 20 16 H 0.000000 17 H 1.864273 0.000000 18 O 2.083824 2.083505 0.000000 19 O 2.083824 2.083505 2.332254 0.000000 20 C 2.985416 3.011346 1.405815 2.260938 0.000000 21 H 3.892777 3.914895 2.069139 3.322690 1.068504 22 C 2.985416 3.011346 2.260938 1.405815 1.344419 23 H 3.892777 3.914895 3.322690 2.069139 2.244519 21 22 23 21 H 0.000000 22 C 2.244519 0.000000 23 H 2.898027 1.068504 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): 1.8343111 0.7625426 0.7247779 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 362.0887983045 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.585123767578E-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=1.18D-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=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-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 -0.000205226 -0.000014748 0.000074923 2 6 -0.000205247 0.000014753 0.000074936 3 6 -0.000130184 -0.000020907 -0.000024038 4 6 -0.000130168 0.000020916 -0.000024065 5 1 -0.000017069 0.000003107 0.000020261 6 1 -0.000017070 -0.000003110 0.000020267 7 1 -0.000009902 -0.000002109 -0.000001449 8 1 -0.000009898 0.000002109 -0.000001455 9 6 -0.000027320 -0.000006884 -0.000095226 10 1 0.000008972 0.000002272 -0.000016098 11 1 -0.000014244 0.000001560 -0.000014170 12 6 -0.000027318 0.000006900 -0.000095233 13 1 -0.000014252 -0.000001562 -0.000014172 14 1 0.000008977 -0.000002273 -0.000016106 15 6 0.000178595 -0.000000003 -0.000036076 16 1 0.000007724 0.000000001 -0.000006914 17 1 0.000021357 -0.000000002 -0.000007376 18 8 0.000189935 0.000004644 0.000003072 19 8 0.000189937 -0.000004653 0.000003063 20 6 0.000093911 -0.000000681 0.000068000 21 1 0.000007296 0.000001484 0.000009924 22 6 0.000093898 0.000000668 0.000068008 23 1 0.000007295 -0.000001484 0.000009924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205247 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 = 0.034331484 at pt 286 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.62609 # 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 -2.415981 -0.730884 -0.585981 2 6 0 -2.415987 0.730912 -0.585969 3 6 0 -1.744408 1.420535 0.348322 4 6 0 -1.744405 -1.420517 0.348305 5 1 0 -2.991210 -1.222921 -1.366861 6 1 0 -2.991226 1.222957 -1.366836 7 1 0 -1.741897 2.509399 0.368470 8 1 0 -1.741886 -2.509382 0.368435 9 6 0 -0.940876 -0.771357 1.434705 10 1 0 -1.309363 -1.138065 2.415342 11 1 0 0.108547 -1.135049 1.351201 12 6 0 -0.940861 0.771362 1.434703 13 1 0 0.108566 1.135035 1.351165 14 1 0 -1.309310 1.138080 2.415349 15 6 0 2.715837 -0.000014 0.347756 16 1 0 3.777387 -0.000018 0.067769 17 1 0 2.496847 -0.000013 1.422759 18 8 0 2.080374 -1.166134 -0.252818 19 8 0 2.080385 1.166114 -0.252816 20 6 0 1.152956 -0.672216 -1.186737 21 1 0 0.622859 -1.448996 -1.694043 22 6 0 1.152962 0.672206 -1.186737 23 1 0 0.622873 1.448991 -1.694042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461796 0.000000 3 C 2.439782 1.341453 0.000000 4 C 1.341453 2.439782 2.841052 0.000000 5 H 1.087549 2.181315 3.388838 2.129638 0.000000 6 H 2.181315 1.087549 2.129638 3.388838 2.445877 7 H 3.444533 2.127996 1.089054 3.929969 4.301438 8 H 2.127996 3.444533 3.929969 1.089054 2.495405 9 C 2.502148 2.918199 2.574933 1.499112 3.500936 10 H 3.224645 3.704801 3.317870 2.131123 4.140153 11 H 3.207688 3.688862 3.312132 2.126200 4.123600 12 C 2.918199 2.502148 1.499112 2.574933 4.003730 13 H 3.688838 3.207674 2.126198 3.312111 4.749341 14 H 3.704825 3.224659 2.131124 3.317891 4.765315 15 C 5.267029 5.267040 4.680998 4.680982 6.083239 16 H 6.270515 6.270527 5.708494 5.708477 7.026205 17 H 5.357713 5.357721 4.600067 4.600055 6.276643 18 O 4.529642 4.891527 4.656307 3.880077 5.192811 19 O 4.891514 4.529652 3.880096 4.656290 5.715738 20 C 3.619622 3.881629 3.889825 3.363185 4.184475 21 H 3.313312 3.900566 4.243751 3.126650 3.635885 22 C 3.881614 3.619636 3.363207 3.889805 4.560495 23 H 3.900550 3.313327 3.126673 4.243733 4.506413 6 7 8 9 10 6 H 0.000000 7 H 2.495405 0.000000 8 H 4.301438 5.018782 0.000000 9 C 4.003730 3.541448 2.190727 0.000000 10 H 4.765286 4.204850 2.501483 1.109912 0.000000 11 H 4.749369 4.203796 2.505738 1.113792 1.772814 12 C 3.500936 2.190727 3.541448 1.542719 2.177925 13 H 4.123588 2.505750 4.203773 2.177759 2.882703 14 H 4.140165 2.501472 4.204874 2.177924 2.276145 15 C 6.083260 5.115562 5.115530 3.892040 4.666080 16 H 7.026228 6.070427 6.070393 4.972472 5.716753 17 H 6.276659 5.037422 5.037399 3.523216 4.094828 18 O 5.715761 5.339036 4.098773 3.483036 4.313952 19 O 5.192833 4.098811 5.339006 3.966049 4.890675 20 C 4.560522 4.574005 3.764817 3.356475 4.388052 21 H 4.506441 5.051230 3.312137 3.562798 4.551616 22 C 4.184502 3.764858 4.573971 3.652395 4.723886 23 H 3.635914 3.312183 5.051199 4.142984 5.226225 11 12 13 14 15 11 H 0.000000 12 C 2.177758 0.000000 13 H 2.270084 1.113793 0.000000 14 H 2.882680 1.109912 1.772814 0.000000 15 C 3.015488 3.892032 3.015465 4.666049 0.000000 16 H 4.049183 4.972464 4.049160 5.716720 1.097853 17 H 2.645261 3.523209 2.645249 4.094792 1.097082 18 O 2.542037 3.966041 3.428727 4.890653 1.457511 19 O 3.428756 3.483027 2.542006 4.313923 1.457511 20 C 2.783188 3.652388 3.286009 4.723871 2.291097 21 H 3.104286 4.142977 4.026786 5.226217 3.263288 22 C 3.286047 3.356467 2.783150 4.388035 2.291097 23 H 4.026823 3.562792 3.104250 4.551603 3.263288 16 17 18 19 20 16 H 0.000000 17 H 1.864345 0.000000 18 O 2.083855 2.083470 0.000000 19 O 2.083855 2.083470 2.332248 0.000000 20 C 2.985511 3.011208 1.405797 2.260927 0.000000 21 H 3.892886 3.914823 2.069176 3.322697 1.068526 22 C 2.985511 3.011208 2.260927 1.405797 1.344422 23 H 3.892886 3.914823 3.322697 2.069176 2.244519 21 22 23 21 H 0.000000 22 C 2.244519 0.000000 23 H 2.897987 1.068526 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): 1.8406964 0.7571665 0.7189416 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 361.7876293848 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.585503914667E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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=3.81D-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=5.70D-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 -0.000177779 -0.000014521 0.000069618 2 6 -0.000177799 0.000014527 0.000069629 3 6 -0.000116155 -0.000020597 -0.000020431 4 6 -0.000116137 0.000020605 -0.000020465 5 1 -0.000013907 0.000003049 0.000019015 6 1 -0.000013908 -0.000003052 0.000019022 7 1 -0.000008763 -0.000002078 -0.000001165 8 1 -0.000008760 0.000002079 -0.000001171 9 6 -0.000027536 -0.000006708 -0.000082097 10 1 0.000007792 0.000002209 -0.000015199 11 1 -0.000013976 0.000001513 -0.000012091 12 6 -0.000027535 0.000006725 -0.000082104 13 1 -0.000013985 -0.000001515 -0.000012094 14 1 0.000007798 -0.000002210 -0.000015208 15 6 0.000152826 0.000000000 -0.000028715 16 1 0.000006972 -0.000000001 -0.000005333 17 1 0.000017835 0.000000001 -0.000005959 18 8 0.000166633 0.000003778 0.000001503 19 8 0.000166630 -0.000003789 0.000001496 20 6 0.000087841 -0.000000633 0.000053156 21 1 0.000007031 0.000001183 0.000007725 22 6 0.000087850 0.000000621 0.000053143 23 1 0.000007032 -0.000001185 0.000007723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177799 RMS 0.000056613 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 = 0.037935812 at pt 286 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.88381 # 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 -2.045153 -0.697463 -0.685737 2 6 0 -2.045151 0.697479 -0.685727 3 6 0 -1.097068 1.351074 0.114000 4 6 0 -1.097076 -1.351067 0.113988 5 1 0 -2.645536 -1.250917 -1.400883 6 1 0 -2.645544 1.250945 -1.400856 7 1 0 -0.953906 2.427791 0.026375 8 1 0 -0.953905 -2.427782 0.026352 9 6 0 -0.723193 -0.770604 1.454743 10 1 0 -1.443663 -1.143044 2.211751 11 1 0 0.267954 -1.159874 1.764487 12 6 0 -0.723142 0.770600 1.454736 13 1 0 0.268057 1.159807 1.764400 14 1 0 -1.443525 1.143097 2.211798 15 6 0 2.340778 -0.000008 0.377964 16 1 0 3.382769 -0.000012 0.030993 17 1 0 2.198486 -0.000010 1.466343 18 8 0 1.677578 -1.164684 -0.179911 19 8 0 1.677588 1.164675 -0.179908 20 6 0 0.594987 -0.707615 -0.966795 21 1 0 0.364415 -1.409805 -1.747522 22 6 0 0.594995 0.707615 -0.966797 23 1 0 0.364416 1.409807 -1.747520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394942 0.000000 3 C 2.394775 1.402003 0.000000 4 C 1.402002 2.394772 2.702141 0.000000 5 H 1.085451 2.160592 3.385702 2.168546 0.000000 6 H 2.160592 1.085452 2.168545 3.385701 2.501862 7 H 3.386021 2.166076 1.089722 3.782584 4.293201 8 H 2.166078 3.386019 3.782582 1.089721 2.506716 9 C 2.516859 2.912808 2.537497 1.508095 3.475730 10 H 2.992619 3.484923 3.277394 2.136354 3.808839 11 H 3.401160 3.847566 3.300342 2.150351 4.303055 12 C 2.912824 2.516870 1.508093 2.537500 3.992078 13 H 3.847540 3.401148 2.150343 3.300294 4.931494 14 H 3.485015 2.992688 2.136362 3.277452 4.497510 15 C 4.566650 4.566651 3.703227 3.703227 5.439890 16 H 5.519282 5.519284 4.679879 4.679877 6.321036 17 H 4.808988 4.808987 3.809848 3.809849 5.766308 18 O 3.785879 4.193115 3.756872 2.796394 4.493053 19 O 4.193116 3.785883 2.796398 3.756873 5.100516 20 C 2.655077 3.003933 2.875651 2.108364 3.314303 21 H 2.727789 3.372545 3.636433 2.367408 3.034009 22 C 3.003935 2.655085 2.108374 2.875652 3.811211 23 H 3.372534 2.727788 2.367412 3.636426 4.032297 6 7 8 9 10 6 H 0.000000 7 H 2.506710 0.000000 8 H 4.293203 4.855573 0.000000 9 C 3.992059 3.510441 2.199947 0.000000 10 H 4.497402 4.215044 2.581934 1.109436 0.000000 11 H 4.931522 4.169571 2.474195 1.108984 1.769169 12 C 3.475739 2.199943 3.510438 1.541204 2.180425 13 H 4.303048 2.474209 4.169508 2.192020 2.904002 14 H 3.808904 2.581906 4.215101 2.180427 2.286141 15 C 5.439898 4.107647 4.107634 3.337843 4.357901 16 H 6.321047 4.970010 4.969993 4.413593 5.418180 17 H 5.766311 4.231466 4.231456 3.021615 3.889397 18 O 5.100524 4.457930 2.926203 2.931057 3.932259 19 O 4.493064 2.926222 4.457919 3.490149 4.559364 20 C 3.811221 3.635413 2.518806 2.757791 3.801164 21 H 4.032321 4.428524 2.433284 3.441797 4.360751 22 C 3.314318 2.518827 3.635403 3.128356 4.205263 23 H 3.034018 2.433303 4.428507 4.023875 5.045990 11 12 13 14 15 11 H 0.000000 12 C 2.192019 0.000000 13 H 2.319682 1.108986 0.000000 14 H 2.903950 1.109436 1.769168 0.000000 15 C 2.750334 3.337796 2.750191 4.357819 0.000000 16 H 3.748647 4.413547 3.748508 5.418092 1.098241 17 H 2.271812 3.021570 2.271689 3.889298 1.097641 18 O 2.401613 3.490108 3.342208 4.559321 1.451733 19 O 3.342345 2.931017 2.401486 3.932183 1.451733 20 C 2.787722 3.128322 3.324692 4.205249 2.314491 21 H 3.522212 4.023854 4.352676 5.046005 3.226644 22 C 3.324814 2.757767 2.787617 3.801141 2.314492 23 H 4.352788 3.441774 3.522126 4.360731 3.226650 16 17 18 19 20 16 H 0.000000 17 H 1.860848 0.000000 18 O 2.075721 2.082777 0.000000 19 O 2.075721 2.082779 2.329359 0.000000 20 C 3.044341 2.998679 1.414250 2.301452 0.000000 21 H 3.776387 3.959831 2.059584 3.287824 1.075067 22 C 3.044340 2.998681 2.301452 1.414251 1.415230 23 H 3.776395 3.959837 3.287826 2.059592 2.268517 21 22 23 21 H 0.000000 22 C 2.268517 0.000000 23 H 2.819612 1.075066 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): 1.9037302 1.1009461 1.0258598 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 383.5220728669 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.chk" B after Tr= 0.013019 0.000000 -0.004460 Rot= 0.999988 0.000000 0.004849 0.000000 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) = -0.669741856552E-02 A.U. after 18 cycles NFock= 17 Conv=0.23D-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=8.52D-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=8.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.69D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.46D-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=1.99D-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 -0.002447396 0.005237969 -0.002770302 2 6 -0.002447250 -0.005237081 -0.002768726 3 6 0.015037652 -0.002744403 -0.005191974 4 6 0.015039414 0.002744483 -0.005191039 5 1 -0.000576433 -0.000175510 0.000663061 6 1 -0.000576116 0.000175468 0.000662863 7 1 -0.000066874 -0.000071516 -0.000029969 8 1 -0.000067268 0.000071214 -0.000029648 9 6 -0.000560154 -0.000125380 0.000747476 10 1 -0.000128700 -0.000049089 -0.000123587 11 1 -0.000059102 0.000039640 0.000222453 12 6 -0.000560160 0.000125185 0.000747971 13 1 -0.000059741 -0.000039456 0.000223429 14 1 -0.000128966 0.000048894 -0.000124177 15 6 -0.000799189 -0.000000604 -0.000466489 16 1 -0.000077335 -0.000000007 -0.000054696 17 1 -0.000012525 0.000000102 -0.000028015 18 8 -0.000106636 0.000431650 -0.000651121 19 8 -0.000107477 -0.000431500 -0.000652437 20 6 -0.011891630 -0.007594518 0.008265386 21 1 0.001243475 0.000756107 -0.000858212 22 6 -0.011891712 0.007594214 0.008265578 23 1 0.001244123 -0.000755863 -0.000857824 ------------------------------------------------------------------- Cartesian Forces: Max 0.015039414 RMS 0.004081907 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 = 0.000014920 at pt 46 Maximum DWI gradient std dev = 0.024081491 at pt 32 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 0.25773 # 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 -2.047825 -0.691640 -0.688760 2 6 0 -2.047823 0.691656 -0.688750 3 6 0 -1.080228 1.347915 0.108023 4 6 0 -1.080235 -1.347907 0.108012 5 1 0 -2.653810 -1.253723 -1.392236 6 1 0 -2.653815 1.253751 -1.392211 7 1 0 -0.955072 2.427438 0.026175 8 1 0 -0.955075 -2.427430 0.026155 9 6 0 -0.723865 -0.770742 1.455618 10 1 0 -1.445338 -1.143738 2.210308 11 1 0 0.267350 -1.159260 1.767531 12 6 0 -0.723815 0.770738 1.455612 13 1 0 0.267448 1.159195 1.767455 14 1 0 -1.445207 1.143790 2.210350 15 6 0 2.339874 -0.000008 0.377425 16 1 0 3.381830 -0.000012 0.030235 17 1 0 2.198355 -0.000009 1.465980 18 8 0 1.677549 -1.164336 -0.180446 19 8 0 1.677558 1.164326 -0.180444 20 6 0 0.581653 -0.715828 -0.957293 21 1 0 0.380601 -1.401910 -1.761727 22 6 0 0.581661 0.715829 -0.957294 23 1 0 0.380607 1.401915 -1.761723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383296 0.000000 3 C 2.393928 1.414837 0.000000 4 C 1.414837 2.393925 2.695822 0.000000 5 H 1.085373 2.155600 3.390495 2.176179 0.000000 6 H 2.155600 1.085373 2.176177 3.390494 2.507474 7 H 3.381403 2.172133 1.089833 3.778306 4.295178 8 H 2.172136 3.381403 3.778306 1.089832 2.505019 9 C 2.521406 2.913724 2.536082 1.508695 3.473936 10 H 2.995326 3.483704 3.280432 2.143509 3.801423 11 H 3.407649 3.849576 3.294823 2.146061 4.304211 12 C 2.913741 2.521416 1.508694 2.536083 3.991687 13 H 3.849555 3.407640 2.146056 3.294778 4.933515 14 H 3.483790 2.995388 2.143514 3.280485 4.493041 15 C 4.568042 4.568043 3.685997 3.685995 5.444298 16 H 5.520549 5.520551 4.661858 4.661855 6.326466 17 H 4.811581 4.811579 3.796058 3.796059 5.769290 18 O 3.789490 4.193027 3.741650 2.778899 4.498566 19 O 4.193027 3.789493 2.778903 3.741651 5.106482 20 C 2.643265 2.994540 2.855833 2.072744 3.308584 21 H 2.748271 3.381057 3.632014 2.373369 3.060414 22 C 2.994541 2.643273 2.072754 2.855833 3.812687 23 H 3.381050 2.748274 2.373374 3.632009 4.049274 6 7 8 9 10 6 H 0.000000 7 H 2.505013 0.000000 8 H 4.295180 4.854868 0.000000 9 C 3.991668 3.510716 2.200327 0.000000 10 H 4.492940 4.214748 2.580455 1.108696 0.000000 11 H 4.933538 4.170257 2.476887 1.109388 1.769066 12 C 3.473945 2.200324 3.510713 1.541481 2.180684 13 H 4.304208 2.476903 4.170200 2.191940 2.904007 14 H 3.801483 2.580428 4.214801 2.180685 2.287528 15 C 5.444304 4.107620 4.107610 3.338117 4.358372 16 H 6.326475 4.970035 4.970022 4.413895 5.418707 17 H 5.769292 4.231979 4.231973 3.022169 3.890841 18 O 5.106488 4.458051 2.927251 2.932304 3.933008 19 O 4.498574 2.927265 4.458044 3.491135 4.560191 20 C 3.812695 3.634399 2.501656 2.743999 3.784903 21 H 4.049291 4.432214 2.456063 3.459700 4.379242 22 C 3.308597 2.501673 3.634392 3.120326 4.195285 23 H 3.060425 2.456077 4.432204 4.036283 5.058799 11 12 13 14 15 11 H 0.000000 12 C 2.191938 0.000000 13 H 2.318455 1.109390 0.000000 14 H 2.903959 1.108695 1.769062 0.000000 15 C 2.751657 3.338072 2.751524 4.358294 0.000000 16 H 3.749938 4.413850 3.749810 5.418623 1.098278 17 H 2.272350 3.022124 2.272234 3.890747 1.097716 18 O 2.404850 3.491095 3.343875 4.560148 1.451052 19 O 3.344002 2.932266 2.404734 3.932936 1.451053 20 C 2.778504 3.120293 3.322451 4.195271 2.320605 21 H 3.539402 4.036261 4.362016 5.058810 3.221808 22 C 3.322563 2.743975 2.778410 3.784880 2.320605 23 H 4.362118 3.459678 3.539324 4.379222 3.221812 16 17 18 19 20 16 H 0.000000 17 H 1.860639 0.000000 18 O 2.074756 2.082694 0.000000 19 O 2.074756 2.082695 2.328662 0.000000 20 C 3.054275 2.999729 1.416205 2.310732 0.000000 21 H 3.766141 3.960764 2.058874 3.281482 1.076218 22 C 3.054274 2.999731 2.310731 1.416205 1.431657 23 H 3.766146 3.960766 3.281484 2.058877 2.274283 21 22 23 21 H 0.000000 22 C 2.274281 0.000000 23 H 2.803825 1.076217 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): 1.9066324 1.1037217 1.0281468 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 383.6419261128 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.chk" B after Tr= 0.000089 0.000000 -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) = -0.106372167571E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-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=8.48D-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=8.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.30D-07 Max=4.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.89D-08 Max=9.37D-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=1.51D-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 -0.004408757 0.008981547 -0.005140776 2 6 -0.004408970 -0.008981172 -0.005140473 3 6 0.029914389 -0.005832827 -0.011164343 4 6 0.029914870 0.005833005 -0.011164134 5 1 -0.001232705 -0.000415277 0.001371814 6 1 -0.001232537 0.000415278 0.001371679 7 1 -0.000149670 -0.000120988 -0.000050229 8 1 -0.000149920 0.000120966 -0.000050072 9 6 -0.001104088 -0.000215405 0.001509935 10 1 -0.000277253 -0.000128490 -0.000271947 11 1 -0.000106000 0.000107746 0.000497700 12 6 -0.001105127 0.000215363 0.001510608 13 1 -0.000106309 -0.000107596 0.000498233 14 1 -0.000277715 0.000128317 -0.000272107 15 6 -0.001708685 -0.000000164 -0.001017729 16 1 -0.000152538 -0.000000010 -0.000121398 17 1 -0.000019519 0.000000040 -0.000054762 18 8 -0.000165273 0.000857331 -0.001314785 19 8 -0.000165496 -0.000857575 -0.001315444 20 6 -0.023916491 -0.014285618 0.016994280 21 1 0.002386912 0.001393265 -0.001835194 22 6 -0.023916203 0.014285457 0.016994314 23 1 0.002387083 -0.001393191 -0.001835170 ------------------------------------------------------------------- Cartesian Forces: Max 0.029914870 RMS 0.008108052 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 = 0.000015067 at pt 13 Maximum DWI gradient std dev = 0.011049189 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.51540 # 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 -2.050257 -0.686742 -0.691612 2 6 0 -2.050255 0.686759 -0.691601 3 6 0 -1.063309 1.344607 0.101620 4 6 0 -1.063316 -1.344599 0.101609 5 1 0 -2.662392 -1.256753 -1.382974 6 1 0 -2.662395 1.256781 -1.382950 7 1 0 -0.955987 2.426833 0.025865 8 1 0 -0.955992 -2.426825 0.025846 9 6 0 -0.724480 -0.770851 1.456440 10 1 0 -1.447301 -1.144686 2.208324 11 1 0 0.266633 -1.158502 1.770990 12 6 0 -0.724431 0.770847 1.456434 13 1 0 0.266729 1.158438 1.770917 14 1 0 -1.447173 1.144736 2.208366 15 6 0 2.338882 -0.000008 0.376837 16 1 0 3.380790 -0.000012 0.029367 17 1 0 2.198242 -0.000009 1.465602 18 8 0 1.677472 -1.163967 -0.181002 19 8 0 1.677482 1.163957 -0.181000 20 6 0 0.568149 -0.723754 -0.947567 21 1 0 0.396085 -1.393110 -1.774615 22 6 0 0.568158 0.723755 -0.947569 23 1 0 0.396092 1.393115 -1.774612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373500 0.000000 3 C 2.393671 1.426894 0.000000 4 C 1.426894 2.393668 2.689206 0.000000 5 H 1.085175 2.151731 3.395314 2.183746 0.000000 6 H 2.151730 1.085175 2.183744 3.395313 2.513534 7 H 3.377358 2.177163 1.090170 3.773719 4.297145 8 H 2.177166 3.377357 3.773719 1.090170 2.503126 9 C 2.525645 2.914856 2.534858 1.509823 3.471869 10 H 2.997148 3.482428 3.283630 2.150735 3.792944 11 H 3.413934 3.851923 3.289543 2.142483 4.305384 12 C 2.914872 2.525655 1.509821 2.534859 3.991127 13 H 3.851903 3.413926 2.142478 3.289499 4.935578 14 H 3.482512 2.997208 2.150739 3.283681 4.487943 15 C 4.569215 4.569216 3.668602 3.668600 5.448769 16 H 5.521564 5.521566 4.643623 4.643620 6.331994 17 H 4.814033 4.814032 3.782348 3.782348 5.772309 18 O 3.792681 4.193071 3.726218 2.761234 4.504195 19 O 4.193071 3.792684 2.761239 3.726217 5.112640 20 C 2.631147 2.985148 2.835589 2.036639 3.303039 21 H 2.767028 3.388710 3.625629 2.377482 3.086464 22 C 2.985148 2.631155 2.036649 2.835590 3.814242 23 H 3.388704 2.767032 2.377488 3.625625 4.065650 6 7 8 9 10 6 H 0.000000 7 H 2.503120 0.000000 8 H 4.297147 4.853658 0.000000 9 C 3.991108 3.510744 2.200556 0.000000 10 H 4.487844 4.214292 2.578464 1.107949 0.000000 11 H 4.935599 4.170718 2.479714 1.109739 1.768905 12 C 3.471879 2.200554 3.510742 1.541698 2.181088 13 H 4.305382 2.479731 4.170663 2.191700 2.904067 14 H 3.793003 2.578438 4.214344 2.181090 2.289422 15 C 5.448775 4.107177 4.107168 3.338253 4.358878 16 H 6.332002 4.969630 4.969619 4.414065 5.419280 17 H 5.772310 4.232206 4.232201 3.022679 3.892545 18 O 5.112646 4.457774 2.927923 2.933451 3.933632 19 O 4.504202 2.927936 4.457767 3.492007 4.561027 20 C 3.814249 3.632735 2.484148 2.729902 3.768140 21 H 4.065665 4.434162 2.477568 3.476002 4.395861 22 C 3.303051 2.484164 3.632729 3.111916 4.184831 23 H 3.086475 2.477581 4.434154 4.046990 5.069744 11 12 13 14 15 11 H 0.000000 12 C 2.191698 0.000000 13 H 2.316940 1.109741 0.000000 14 H 2.904020 1.107949 1.768901 0.000000 15 C 2.753177 3.338208 2.753048 4.358801 0.000000 16 H 3.751442 4.414021 3.751316 5.419198 1.098320 17 H 2.272989 3.022634 2.272874 3.892453 1.097811 18 O 2.408479 3.491968 3.345705 4.560986 1.450326 19 O 3.345830 2.933413 2.408367 3.933561 1.450327 20 C 2.769562 3.111884 3.320189 4.184817 2.326660 21 H 3.555716 4.046968 4.370118 5.069754 3.216199 22 C 3.320297 2.729878 2.769472 3.768117 2.326660 23 H 4.370218 3.475981 3.555641 4.395842 3.216203 16 17 18 19 20 16 H 0.000000 17 H 1.860428 0.000000 18 O 2.073725 2.082619 0.000000 19 O 2.073725 2.082620 2.327924 0.000000 20 C 3.064172 3.000733 1.418453 2.319849 0.000000 21 H 3.755467 3.960746 2.057684 3.274169 1.077799 22 C 3.064170 3.000734 2.319848 1.418452 1.447509 23 H 3.755471 3.960748 3.274171 2.057686 2.279198 21 22 23 21 H 0.000000 22 C 2.279195 0.000000 23 H 2.786225 1.077798 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): 1.9097209 1.1066254 1.0304575 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 383.7776829752 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.chk" B after Tr= 0.000062 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) = -0.168381474238E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-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=9.08D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.13D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.07D-08 Max=5.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=7.88D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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 -0.005337582 0.010198555 -0.006521797 2 6 -0.005337756 -0.010198208 -0.006521707 3 6 0.040968057 -0.008421114 -0.016342357 4 6 0.040968429 0.008421334 -0.016342092 5 1 -0.001748748 -0.000625264 0.001982093 6 1 -0.001748586 0.000625252 0.001981973 7 1 -0.000135406 -0.000188436 -0.000091310 8 1 -0.000135629 0.000188397 -0.000091190 9 6 -0.001359980 -0.000226216 0.001896103 10 1 -0.000444575 -0.000224838 -0.000489147 11 1 -0.000163371 0.000170532 0.000772687 12 6 -0.001361210 0.000226200 0.001896996 13 1 -0.000163630 -0.000170406 0.000773166 14 1 -0.000445025 0.000224655 -0.000489229 15 6 -0.002567785 -0.000000108 -0.001514107 16 1 -0.000223385 -0.000000008 -0.000187776 17 1 -0.000024180 0.000000030 -0.000079338 18 8 -0.000388817 0.001221481 -0.001841188 19 8 -0.000388950 -0.001221756 -0.001841739 20 6 -0.033040174 -0.018546740 0.023830597 21 1 0.003059014 0.001982881 -0.002305584 22 6 -0.033039843 0.018546630 0.023830568 23 1 0.003059130 -0.001982852 -0.002305622 ------------------------------------------------------------------- Cartesian Forces: Max 0.040968429 RMS 0.011082223 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 = 0.000017973 at pt 19 Maximum DWI gradient std dev = 0.006533867 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.77308 # 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 -2.052318 -0.682841 -0.694199 2 6 0 -2.052316 0.682858 -0.694188 3 6 0 -1.046344 1.341037 0.094663 4 6 0 -1.046350 -1.341030 0.094652 5 1 0 -2.671193 -1.260014 -1.373038 6 1 0 -2.671196 1.260042 -1.373014 7 1 0 -0.956343 2.425893 0.025311 8 1 0 -0.956349 -2.425885 0.025293 9 6 0 -0.725000 -0.770928 1.457167 10 1 0 -1.449705 -1.145918 2.205554 11 1 0 0.265753 -1.157637 1.775028 12 6 0 -0.724951 0.770923 1.457161 13 1 0 0.265848 1.157574 1.774956 14 1 0 -1.449578 1.145968 2.205595 15 6 0 2.337768 -0.000009 0.376186 16 1 0 3.379634 -0.000012 0.028388 17 1 0 2.198121 -0.000009 1.465192 18 8 0 1.677310 -1.163578 -0.181580 19 8 0 1.677320 1.163568 -0.181578 20 6 0 0.554432 -0.731180 -0.937550 21 1 0 0.410435 -1.383510 -1.785807 22 6 0 0.554440 0.731181 -0.937552 23 1 0 0.410442 1.383515 -1.785804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365699 0.000000 3 C 2.393819 1.437868 0.000000 4 C 1.437869 2.393816 2.682066 0.000000 5 H 1.084877 2.149092 3.399963 2.191070 0.000000 6 H 2.149092 1.084878 2.191068 3.399962 2.520056 7 H 3.373882 2.181057 1.090790 3.768636 4.299070 8 H 2.181059 3.373882 3.768636 1.090790 2.501055 9 C 2.529408 2.916091 2.533786 1.511532 3.469428 10 H 2.997691 3.480814 3.286869 2.157932 3.783037 11 H 3.419936 3.854594 3.284600 2.139839 4.306559 12 C 2.916107 2.529418 1.511531 2.533787 3.990312 13 H 3.854575 3.419929 2.139835 3.284556 4.937693 14 H 3.480897 2.997750 2.157935 3.286918 4.481931 15 C 4.569993 4.569994 3.651010 3.651008 5.453173 16 H 5.522181 5.522183 4.625158 4.625155 6.337516 17 H 4.816166 4.816165 3.768727 3.768728 5.775239 18 O 3.795262 4.193114 3.710485 2.743378 4.509807 19 O 4.193114 3.795265 2.743383 3.710484 5.118876 20 C 2.618530 2.975544 2.814610 1.999965 3.297571 21 H 2.783469 3.395092 3.616840 2.379108 3.111602 22 C 2.975544 2.618538 1.999976 2.814610 3.815654 23 H 3.395087 2.783473 2.379114 3.616836 4.081066 6 7 8 9 10 6 H 0.000000 7 H 2.501049 0.000000 8 H 4.299072 4.851779 0.000000 9 C 3.990293 3.510469 2.200607 0.000000 10 H 4.481834 4.213632 2.575898 1.107202 0.000000 11 H 4.937713 4.170937 2.482652 1.110033 1.768696 12 C 3.469438 2.200605 3.510467 1.541851 2.181660 13 H 4.306559 2.482668 4.170884 2.191321 2.904240 14 H 3.783095 2.575874 4.213683 2.181661 2.291886 15 C 5.453178 4.106006 4.105998 3.338171 4.359432 16 H 6.337524 4.968473 4.968463 4.414039 5.419932 17 H 5.775240 4.231891 4.231887 3.023081 3.894595 18 O 5.118882 4.456819 2.927863 2.934410 3.934074 19 O 4.509814 2.927875 4.456813 3.492692 4.561842 20 C 3.815661 3.629966 2.466080 2.715363 3.750690 21 H 4.081080 4.433936 2.496944 3.490179 4.409936 22 C 3.297583 2.466095 3.629962 3.102898 4.173633 23 H 3.111613 2.496957 4.433929 4.055578 5.078298 11 12 13 14 15 11 H 0.000000 12 C 2.191319 0.000000 13 H 2.315211 1.110034 0.000000 14 H 2.904194 1.107202 1.768692 0.000000 15 C 2.755015 3.338127 2.754888 4.359357 0.000000 16 H 3.753278 4.413995 3.753154 5.419851 1.098384 17 H 2.273796 3.023036 2.273682 3.894504 1.097923 18 O 2.412642 3.492653 3.347836 4.561802 1.449552 19 O 3.347958 2.934373 2.412533 3.934005 1.449553 20 C 2.761029 3.102866 3.317886 4.173620 2.332553 21 H 3.570924 4.055556 4.376877 5.078307 3.209814 22 C 3.317991 2.715340 2.760942 3.750668 2.332553 23 H 4.376975 3.490159 3.570850 4.409917 3.209817 16 17 18 19 20 16 H 0.000000 17 H 1.860209 0.000000 18 O 2.072650 2.082545 0.000000 19 O 2.072650 2.082546 2.327146 0.000000 20 C 3.073990 3.001582 1.421026 2.328614 0.000000 21 H 3.744531 3.959658 2.055940 3.265908 1.079727 22 C 3.073988 3.001584 2.328613 1.421026 1.462361 23 H 3.744535 3.959660 3.265911 2.055942 2.283025 21 22 23 21 H 0.000000 22 C 2.283023 0.000000 23 H 2.767026 1.079726 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): 1.9131902 1.1097448 1.0328658 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 383.9395143970 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.245734555928E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-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=4.39D-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=1.82D-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 -0.005239343 0.009500130 -0.006917056 2 6 -0.005239468 -0.009499795 -0.006917062 3 6 0.047976816 -0.010490663 -0.020499111 4 6 0.047977099 0.010490866 -0.020498743 5 1 -0.002087162 -0.000784154 0.002463964 6 1 -0.002087007 0.000784133 0.002463854 7 1 -0.000007865 -0.000290973 -0.000165591 8 1 -0.000008077 0.000290939 -0.000165487 9 6 -0.001309651 -0.000174985 0.001886568 10 1 -0.000628229 -0.000326174 -0.000766347 11 1 -0.000233229 0.000215364 0.001035844 12 6 -0.001310974 0.000174977 0.001887634 13 1 -0.000233459 -0.000215257 0.001036313 14 1 -0.000628676 0.000325989 -0.000766381 15 6 -0.003344590 -0.000000072 -0.001933650 16 1 -0.000287915 -0.000000009 -0.000245134 17 1 -0.000031400 0.000000025 -0.000101211 18 8 -0.000816471 0.001498647 -0.002225692 19 8 -0.000816539 -0.001498927 -0.002226175 20 6 -0.039077416 -0.020274853 0.028637488 21 1 0.003255307 0.002449014 -0.002310698 22 6 -0.039077160 0.020274799 0.028637443 23 1 0.003255409 -0.002449022 -0.002310768 ------------------------------------------------------------------- Cartesian Forces: Max 0.047977099 RMS 0.012979216 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 = 0.000015278 at pt 45 Maximum DWI gradient std dev = 0.004540302 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.03075 # 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 -2.053989 -0.679807 -0.696514 2 6 0 -2.053988 0.679824 -0.696503 3 6 0 -1.029372 1.337218 0.087196 4 6 0 -1.029379 -1.337210 0.087185 5 1 0 -2.680103 -1.263467 -1.362440 6 1 0 -2.680105 1.263494 -1.362417 7 1 0 -0.955976 2.424588 0.024459 8 1 0 -0.955983 -2.424580 0.024441 9 6 0 -0.725408 -0.770973 1.457759 10 1 0 -1.452612 -1.147417 2.201889 11 1 0 0.264669 -1.156726 1.779663 12 6 0 -0.725359 0.770968 1.457754 13 1 0 0.264763 1.156663 1.779593 14 1 0 -1.452487 1.147466 2.201930 15 6 0 2.336524 -0.000009 0.375475 16 1 0 3.378355 -0.000012 0.027305 17 1 0 2.197974 -0.000009 1.464746 18 8 0 1.677035 -1.163171 -0.182178 19 8 0 1.677045 1.163161 -0.182177 20 6 0 0.540560 -0.738065 -0.927262 21 1 0 0.423313 -1.373283 -1.795103 22 6 0 0.540569 0.738066 -0.927264 23 1 0 0.423320 1.373288 -1.795100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359632 0.000000 3 C 2.394250 1.447821 0.000000 4 C 1.447822 2.394247 2.674428 0.000000 5 H 1.084497 2.147527 3.404397 2.198122 0.000000 6 H 2.147526 1.084498 2.198120 3.404395 2.526961 7 H 3.370861 2.183945 1.091648 3.763037 4.300913 8 H 2.183947 3.370860 3.763037 1.091649 2.498842 9 C 2.532653 2.917324 2.532845 1.513769 3.466541 10 H 2.996841 3.478669 3.290056 2.164976 3.771558 11 H 3.425650 3.857523 3.280052 2.138134 4.307655 12 C 2.917341 2.532663 1.513767 2.532845 3.989166 13 H 3.857505 3.425644 2.138129 3.280009 4.939802 14 H 3.478752 2.996900 2.164979 3.290104 4.474861 15 C 4.570327 4.570328 3.633254 3.633252 5.457400 16 H 5.522354 5.522356 4.606499 4.606495 6.342919 17 H 4.817921 4.817920 3.755208 3.755208 5.777971 18 O 3.797200 4.193053 3.694475 2.725348 4.515277 19 O 4.193053 3.797203 2.725353 3.694475 5.125064 20 C 2.605441 2.965693 2.792958 1.962851 3.292126 21 H 2.797290 3.399880 3.605573 2.377945 3.135354 22 C 2.965694 2.605449 1.962862 2.792958 3.816836 23 H 3.399875 2.797295 2.377952 3.605569 4.095229 6 7 8 9 10 6 H 0.000000 7 H 2.498836 0.000000 8 H 4.300914 4.849168 0.000000 9 C 3.989147 3.509860 2.200451 0.000000 10 H 4.474764 4.212727 2.572755 1.106465 0.000000 11 H 4.939821 4.170914 2.485608 1.110262 1.768450 12 C 3.466551 2.200449 3.509858 1.541941 2.182392 13 H 4.307655 2.485625 4.170861 2.190844 2.904565 14 H 3.771616 2.572731 4.212777 2.182393 2.294883 15 C 5.457405 4.103954 4.103946 3.337836 4.360032 16 H 6.342926 4.966399 4.966389 4.413780 5.420663 17 H 5.777971 4.230898 4.230895 3.023342 3.897012 18 O 5.125070 4.455049 2.926881 2.935123 3.934300 19 O 4.515284 2.926892 4.455044 3.493142 4.562597 20 C 3.816842 3.625985 2.447389 2.700386 3.732545 21 H 4.095242 4.431373 2.513648 3.501921 4.421092 22 C 3.292138 2.447403 3.625981 3.093256 4.161660 23 H 3.135365 2.513660 4.431366 4.061838 5.084191 11 12 13 14 15 11 H 0.000000 12 C 2.190842 0.000000 13 H 2.313389 1.110263 0.000000 14 H 2.904520 1.106464 1.768446 0.000000 15 C 2.757230 3.337793 2.757105 4.359958 0.000000 16 H 3.755500 4.413736 3.755378 5.420584 1.098469 17 H 2.274826 3.023299 2.274714 3.896923 1.098046 18 O 2.417362 3.493104 3.350327 4.562557 1.448740 19 O 3.350447 2.935087 2.417255 3.934232 1.448742 20 C 2.752969 3.093225 3.315589 4.161648 2.338234 21 H 3.584831 4.061815 4.382262 5.084199 3.202760 22 C 3.315692 2.700365 2.752884 3.732524 2.338234 23 H 4.382359 3.501902 3.584759 4.421075 3.202763 16 17 18 19 20 16 H 0.000000 17 H 1.859983 0.000000 18 O 2.071547 2.082470 0.000000 19 O 2.071548 2.082471 2.326332 0.000000 20 C 3.083667 3.002241 1.423882 2.336967 0.000000 21 H 3.733539 3.957515 2.053654 3.256827 1.081848 22 C 3.083665 3.002242 2.336966 1.423882 1.476131 23 H 3.733543 3.957517 3.256830 2.053656 2.285760 21 22 23 21 H 0.000000 22 C 2.285757 0.000000 23 H 2.746570 1.081847 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): 1.9171032 1.1131019 1.0353926 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 384.1309604879 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.332408515088E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=7.16D-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=3.99D-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=1.72D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.45D-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 -0.004503451 0.007972007 -0.006682908 2 6 -0.004503533 -0.007971687 -0.006682972 3 6 0.052003304 -0.012076250 -0.023660525 4 6 0.052003455 0.012076414 -0.023660042 5 1 -0.002280657 -0.000896027 0.002837906 6 1 -0.002280512 0.000896001 0.002837805 7 1 0.000195567 -0.000405356 -0.000261828 8 1 0.000195365 0.000405328 -0.000261734 9 6 -0.001064540 -0.000096185 0.001578036 10 1 -0.000815908 -0.000418453 -0.001071791 11 1 -0.000311257 0.000237287 0.001273875 12 6 -0.001065921 0.000096182 0.001579235 13 1 -0.000311465 -0.000237194 0.001274349 14 1 -0.000816360 0.000418271 -0.001071791 15 6 -0.004034455 -0.000000043 -0.002273116 16 1 -0.000345472 -0.000000009 -0.000292713 17 1 -0.000042436 0.000000022 -0.000120101 18 8 -0.001401670 0.001696392 -0.002493938 19 8 -0.001401686 -0.001696671 -0.002494371 20 6 -0.042718775 -0.020307678 0.031856998 21 1 0.003109480 0.002770479 -0.002033632 22 6 -0.042718653 0.020307683 0.031856978 23 1 0.003109579 -0.002770515 -0.002033720 ------------------------------------------------------------------- Cartesian Forces: Max 0.052003455 RMS 0.014096723 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 = 0.000010985 at pt 45 Maximum DWI gradient std dev = 0.003257982 at pt 35 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.28842 # 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 -2.055270 -0.677486 -0.698561 2 6 0 -2.055268 0.677503 -0.698550 3 6 0 -1.012423 1.333178 0.079284 4 6 0 -1.012430 -1.333170 0.079273 5 1 0 -2.689028 -1.267073 -1.351181 6 1 0 -2.689030 1.267100 -1.351158 7 1 0 -0.954779 2.422917 0.023266 8 1 0 -0.954786 -2.422910 0.023248 9 6 0 -0.725697 -0.770989 1.458185 10 1 0 -1.456062 -1.149152 2.197261 11 1 0 0.263345 -1.155826 1.784884 12 6 0 -0.725649 0.770985 1.458181 13 1 0 0.263438 1.155763 1.784817 14 1 0 -1.455939 1.149201 2.197302 15 6 0 2.335142 -0.000009 0.374708 16 1 0 3.376942 -0.000012 0.026118 17 1 0 2.197787 -0.000009 1.464259 18 8 0 1.676622 -1.162748 -0.182796 19 8 0 1.676632 1.162738 -0.182795 20 6 0 0.526601 -0.744401 -0.916730 21 1 0 0.434481 -1.362619 -1.802464 22 6 0 0.526610 0.744402 -0.916732 23 1 0 0.434489 1.362623 -1.802461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354989 0.000000 3 C 2.394857 1.456867 0.000000 4 C 1.456867 2.394854 2.666348 0.000000 5 H 1.084055 2.146848 3.408597 2.204892 0.000000 6 H 2.146847 1.084055 2.204890 3.408596 2.534173 7 H 3.368177 2.185993 1.092700 3.756947 4.302645 8 H 2.185996 3.368176 3.756947 1.092700 2.496520 9 C 2.535362 2.918458 2.532015 1.516464 3.463136 10 H 2.994546 3.475836 3.293114 2.171761 3.758397 11 H 3.431076 3.860636 3.275942 2.137326 4.308571 12 C 2.918475 2.535373 1.516462 2.532014 3.987612 13 H 3.860618 3.431070 2.137321 3.275898 4.941829 14 H 3.475918 2.994604 2.171763 3.293161 4.466612 15 C 4.570186 4.570187 3.615364 3.615361 5.461358 16 H 5.522051 5.522054 4.587674 4.587670 6.348101 17 H 4.819259 4.819257 3.741790 3.741790 5.780408 18 O 3.798488 4.192795 3.678219 2.707162 4.520499 19 O 4.192795 3.798491 2.707167 3.678218 5.131091 20 C 2.591936 2.955582 2.770736 1.925432 3.286671 21 H 2.808356 3.402877 3.591911 2.373889 3.157388 22 C 2.955582 2.591944 1.925442 2.770735 3.817736 23 H 3.402872 2.808362 2.373897 3.591907 4.107958 6 7 8 9 10 6 H 0.000000 7 H 2.496514 0.000000 8 H 4.302647 4.845827 0.000000 9 C 3.987593 3.508919 2.200084 0.000000 10 H 4.466516 4.211558 2.569059 1.105746 0.000000 11 H 4.941847 4.170675 2.488515 1.110421 1.768179 12 C 3.463146 2.200082 3.508917 1.541974 2.183270 13 H 4.308573 2.488532 4.170623 2.190308 2.905069 14 H 3.758455 2.569037 4.211607 2.183272 2.298353 15 C 5.461363 4.100934 4.100927 3.337225 4.360671 16 H 6.348108 4.963305 4.963296 4.413260 5.421468 17 H 5.780408 4.229149 4.229146 3.023442 3.899799 18 O 5.131096 4.452385 2.924854 2.935546 3.934281 19 O 4.520505 2.924864 4.452380 3.493322 4.563252 20 C 3.817742 3.620772 2.428057 2.684992 3.713720 21 H 4.107970 4.426467 2.527351 3.511107 4.429167 22 C 3.286682 2.428070 3.620768 3.083004 4.148914 23 H 3.157399 2.527363 4.426462 4.065728 5.087335 11 12 13 14 15 11 H 0.000000 12 C 2.190306 0.000000 13 H 2.311589 1.110422 0.000000 14 H 2.905025 1.105745 1.768175 0.000000 15 C 2.759865 3.337182 2.759741 4.360599 0.000000 16 H 3.758145 4.413217 3.758024 5.421390 1.098573 17 H 2.276132 3.023399 2.276021 3.899711 1.098175 18 O 2.422636 3.493284 3.353220 4.563213 1.447903 19 O 3.353339 2.935510 2.422531 3.934214 1.447904 20 C 2.745413 3.082973 3.313342 4.148902 2.343662 21 H 3.597376 4.065706 4.386352 5.087342 3.195199 22 C 3.313443 2.684971 2.745331 3.713700 2.343662 23 H 4.386448 3.511088 3.597306 4.429150 3.195202 16 17 18 19 20 16 H 0.000000 17 H 1.859747 0.000000 18 O 2.070431 2.082394 0.000000 19 O 2.070432 2.082395 2.325486 0.000000 20 C 3.093140 3.002680 1.426962 2.344869 0.000000 21 H 3.722698 3.954419 2.050899 3.247106 1.084068 22 C 3.093139 3.002681 2.344869 1.426961 1.488803 23 H 3.722702 3.954421 3.247108 2.050901 2.287479 21 22 23 21 H 0.000000 22 C 2.287475 0.000000 23 H 2.725242 1.084067 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): 1.9214932 1.1167081 1.0380504 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 384.3539623450 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.chk" B after Tr= -0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.424241205006E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-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=3.12D-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=7.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.53D-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 -0.003458415 0.006323652 -0.006116237 2 6 -0.003458453 -0.006323348 -0.006116337 3 6 0.053954022 -0.013189243 -0.025876562 4 6 0.053953998 0.013189351 -0.025875956 5 1 -0.002365798 -0.000968347 0.003127464 6 1 -0.002365666 0.000968319 0.003127372 7 1 0.000435868 -0.000512756 -0.000367118 8 1 0.000435677 0.000512732 -0.000367030 9 6 -0.000725228 -0.000012872 0.001066787 10 1 -0.000996203 -0.000492909 -0.001378981 11 1 -0.000393575 0.000236331 0.001476378 12 6 -0.000726649 0.000012876 0.001068086 13 1 -0.000393767 -0.000236247 0.001476863 14 1 -0.000996664 0.000492732 -0.001378957 15 6 -0.004637076 -0.000000019 -0.002534461 16 1 -0.000396655 -0.000000009 -0.000331873 17 1 -0.000057091 0.000000019 -0.000135962 18 8 -0.002092937 0.001828392 -0.002671416 19 8 -0.002092915 -0.001828663 -0.002671813 20 6 -0.044561034 -0.019375858 0.033861825 21 1 0.002749768 0.002957752 -0.001621914 22 6 -0.044561070 0.019375923 0.033861850 23 1 0.002749862 -0.002957807 -0.001622008 ------------------------------------------------------------------- Cartesian Forces: Max 0.053954022 RMS 0.014668979 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 = 0.000007963 at pt 45 Maximum DWI gradient std dev = 0.002425556 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.54610 # 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 -2.056170 -0.675721 -0.700353 2 6 0 -2.056168 0.675738 -0.700342 3 6 0 -0.995517 1.328955 0.071004 4 6 0 -0.995523 -1.328948 0.070993 5 1 0 -2.697902 -1.270801 -1.339242 6 1 0 -2.697903 1.270828 -1.339219 7 1 0 -0.952700 2.420911 0.021709 8 1 0 -0.952709 -2.420903 0.021692 9 6 0 -0.725867 -0.770980 1.458421 10 1 0 -1.460076 -1.151085 2.191633 11 1 0 0.261748 -1.154988 1.790663 12 6 0 -0.725819 0.770976 1.458416 13 1 0 0.261840 1.154926 1.790598 14 1 0 -1.459955 1.151132 2.191674 15 6 0 2.333618 -0.000009 0.373889 16 1 0 3.375384 -0.000012 0.024827 17 1 0 2.197543 -0.000009 1.463732 18 8 0 1.676049 -1.162311 -0.183432 19 8 0 1.676059 1.162302 -0.183430 20 6 0 0.512624 -0.750208 -0.905982 21 1 0 0.443816 -1.351690 -1.807974 22 6 0 0.512633 0.750209 -0.905984 23 1 0 0.443824 1.351694 -1.807971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351458 0.000000 3 C 2.395559 1.465145 0.000000 4 C 1.465146 2.395557 2.657903 0.000000 5 H 1.083568 2.146865 3.412571 2.211389 0.000000 6 H 2.146864 1.083569 2.211387 3.412570 2.541629 7 H 3.365731 2.187380 1.093906 3.750427 4.304260 8 H 2.187382 3.365731 3.750427 1.093906 2.494109 9 C 2.537535 2.919409 2.531277 1.519539 3.459142 10 H 2.990799 3.472193 3.295979 2.178200 3.743477 11 H 3.436219 3.863858 3.272295 2.137348 4.309205 12 C 2.919426 2.537546 1.519536 2.531277 3.985581 13 H 3.863841 3.436214 2.137343 3.272252 4.943695 14 H 3.472274 2.990857 2.178202 3.296025 4.457089 15 C 4.569554 4.569555 3.597363 3.597361 5.464973 16 H 5.521254 5.521256 4.568704 4.568701 6.352983 17 H 4.820158 4.820156 3.728467 3.728468 5.782470 18 O 3.799136 4.192263 3.661750 2.688828 4.525386 19 O 4.192262 3.799139 2.688833 3.661749 5.136869 20 C 2.578087 2.945217 2.748074 1.887837 3.281190 21 H 2.816680 3.404002 3.576044 2.367009 3.177522 22 C 2.945217 2.578095 1.887847 2.748074 3.818341 23 H 3.403997 2.816686 2.367016 3.576041 4.119179 6 7 8 9 10 6 H 0.000000 7 H 2.494103 0.000000 8 H 4.304261 4.841814 0.000000 9 C 3.985561 3.507672 2.199521 0.000000 10 H 4.456994 4.210125 2.564859 1.105053 0.000000 11 H 4.943712 4.170268 2.491326 1.110509 1.767899 12 C 3.459152 2.199520 3.507670 1.541956 2.184274 13 H 4.309208 2.491343 4.170217 2.189753 2.905772 14 H 3.743535 2.564837 4.210173 2.184276 2.302217 15 C 5.464977 4.096922 4.096916 3.336324 4.361340 16 H 6.352990 4.959152 4.959144 4.412464 5.422332 17 H 5.782470 4.226620 4.226617 3.023367 3.902947 18 O 5.136874 4.448808 2.921729 2.935647 3.933998 19 O 4.525392 2.921738 4.448804 3.493208 4.563773 20 C 3.818346 3.614386 2.408112 2.669212 3.694248 21 H 4.119190 4.419334 2.537947 3.517771 4.434174 22 C 3.281201 2.408124 3.614383 3.072183 4.135423 23 H 3.177533 2.537959 4.419329 4.067338 5.087786 11 12 13 14 15 11 H 0.000000 12 C 2.189752 0.000000 13 H 2.309914 1.110510 0.000000 14 H 2.905729 1.105052 1.767896 0.000000 15 C 2.762947 3.336281 2.762825 4.361269 0.000000 16 H 3.761234 4.412422 3.761114 5.422256 1.098690 17 H 2.277754 3.023324 2.277643 3.902860 1.098305 18 O 2.428447 3.493170 3.356541 4.563734 1.447049 19 O 3.356658 2.935612 2.428344 3.933933 1.447050 20 C 2.738372 3.072153 3.311189 4.135413 2.348806 21 H 3.608605 4.067316 4.389300 5.087793 3.187306 22 C 3.311288 2.669192 2.738292 3.694229 2.348806 23 H 4.389394 3.517753 3.608536 4.434158 3.187309 16 17 18 19 20 16 H 0.000000 17 H 1.859504 0.000000 18 O 2.069311 2.082319 0.000000 19 O 2.069312 2.082319 2.324613 0.000000 20 C 3.102353 3.002881 1.430198 2.352309 0.000000 21 H 3.712180 3.950526 2.047779 3.236930 1.086325 22 C 3.102352 3.002882 2.352308 1.430197 1.500417 23 H 3.712183 3.950528 3.236933 2.047781 2.288299 21 22 23 21 H 0.000000 22 C 2.288296 0.000000 23 H 2.703384 1.086324 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): 1.9263647 1.1205662 1.0408440 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 384.6090240755 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.518289744322E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=3.84D-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=7.81D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.55D-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 -0.002297868 0.004861548 -0.005390454 2 6 -0.002297862 -0.004861260 -0.005390584 3 6 0.054377051 -0.013841205 -0.027200649 4 6 0.054376819 0.013841237 -0.027199926 5 1 -0.002369980 -0.001008051 0.003348922 6 1 -0.002369858 0.001008021 0.003348840 7 1 0.000683147 -0.000600845 -0.000471706 8 1 0.000682964 0.000600823 -0.000471622 9 6 -0.000359160 0.000062938 0.000431821 10 1 -0.001160722 -0.000545353 -0.001669670 11 1 -0.000476933 0.000215521 0.001637936 12 6 -0.000360611 -0.000062926 0.000433185 13 1 -0.000477111 -0.000215441 0.001638435 14 1 -0.001161194 0.000545183 -0.001669632 15 6 -0.005154769 0.000000002 -0.002723466 16 1 -0.000442209 -0.000000009 -0.000364024 17 1 -0.000074749 0.000000017 -0.000148937 18 8 -0.002844981 0.001904580 -0.002776412 19 8 -0.002844928 -0.001904839 -0.002776777 20 6 -0.044987447 -0.017922003 0.034879699 21 1 0.002273989 0.003031164 -0.001172340 22 6 -0.044987661 0.017922130 0.034879792 23 1 0.002274075 -0.003031233 -0.001172432 ------------------------------------------------------------------- Cartesian Forces: Max 0.054377051 RMS 0.014829349 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 = 0.000006226 at pt 45 Maximum DWI gradient std dev = 0.001905305 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80378 # 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 -2.056703 -0.674376 -0.701906 2 6 0 -2.056701 0.674393 -0.701895 3 6 0 -0.978663 1.324596 0.062435 4 6 0 -0.978669 -1.324588 0.062424 5 1 0 -2.706681 -1.274629 -1.326584 6 1 0 -2.706681 1.274656 -1.326562 7 1 0 -0.949726 2.418615 0.019777 8 1 0 -0.949735 -2.418608 0.019760 9 6 0 -0.725924 -0.770949 1.458447 10 1 0 -1.464670 -1.153172 2.184977 11 1 0 0.259846 -1.154258 1.796970 12 6 0 -0.725877 0.770945 1.458443 13 1 0 0.259938 1.154196 1.796906 14 1 0 -1.464550 1.153219 2.185018 15 6 0 2.331945 -0.000009 0.373021 16 1 0 3.373666 -0.000012 0.023427 17 1 0 2.197229 -0.000008 1.463161 18 8 0 1.675297 -1.161863 -0.184085 19 8 0 1.675307 1.161853 -0.184084 20 6 0 0.498691 -0.755520 -0.895049 21 1 0 0.451293 -1.340625 -1.811796 22 6 0 0.498699 0.755520 -0.895051 23 1 0 0.451301 1.340630 -1.811794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348769 0.000000 3 C 2.396305 1.472797 0.000000 4 C 1.472798 2.396302 2.649184 0.000000 5 H 1.083050 2.147416 3.416342 2.217626 0.000000 6 H 2.147416 1.083051 2.217624 3.416340 2.549285 7 H 3.363453 2.188268 1.095233 3.743558 4.305767 8 H 2.188270 3.363453 3.743558 1.095233 2.491624 9 C 2.539178 2.920113 2.530620 1.522917 3.454488 10 H 2.985606 3.467639 3.298593 2.184218 3.726715 11 H 3.441086 3.867129 3.269134 2.138126 4.309451 12 C 2.920130 2.539188 1.522915 2.530619 3.983006 13 H 3.867113 3.441081 2.138121 3.269090 4.945323 14 H 3.467720 2.985664 2.184220 3.298638 4.446199 15 C 4.568421 4.568422 3.579268 3.579266 5.468186 16 H 5.519944 5.519946 4.549602 4.549599 6.357499 17 H 4.820604 4.820602 3.715225 3.715226 5.784087 18 O 3.799158 4.191393 3.645099 2.670353 4.529873 19 O 4.191392 3.799161 2.670357 3.645099 5.142331 20 C 2.563966 2.934619 2.725111 1.850185 3.275684 21 H 2.822372 3.403265 3.558219 2.357488 3.195713 22 C 2.934619 2.563974 1.850195 2.725111 3.818663 23 H 3.403261 2.822379 2.357496 3.558216 4.128905 6 7 8 9 10 6 H 0.000000 7 H 2.491619 0.000000 8 H 4.305768 4.837222 0.000000 9 C 3.982986 3.506163 2.198793 0.000000 10 H 4.446105 4.208434 2.560205 1.104393 0.000000 11 H 4.945338 4.169761 2.494022 1.110526 1.767627 12 C 3.454499 2.198792 3.506161 1.541894 2.185381 13 H 4.309455 2.494039 4.169710 2.189216 2.906685 14 H 3.726773 2.560184 4.208482 2.185382 2.306391 15 C 5.468190 4.091929 4.091923 3.335126 4.362024 16 H 6.357506 4.953937 4.953929 4.411380 5.423244 17 H 5.784087 4.223319 4.223317 3.023110 3.906444 18 O 5.142335 4.444336 2.917491 2.935403 3.933437 19 O 4.529878 2.917499 4.444332 3.492785 4.564125 20 C 3.818668 3.606930 2.387608 2.653086 3.674162 21 H 4.128916 4.410147 2.545490 3.522054 4.436242 22 C 3.275694 2.387620 3.606927 3.060844 4.121224 23 H 3.195724 2.545502 4.410143 4.066830 5.085683 11 12 13 14 15 11 H 0.000000 12 C 2.189214 0.000000 13 H 2.308454 1.110527 0.000000 14 H 2.906643 1.104393 1.767624 0.000000 15 C 2.766499 3.335084 2.766378 4.361954 0.000000 16 H 3.764786 4.411338 3.764668 5.423169 1.098817 17 H 2.279730 3.023068 2.279620 3.906359 1.098433 18 O 2.434777 3.492747 3.360312 4.564088 1.446188 19 O 3.360428 2.935368 2.434676 3.933373 1.446189 20 C 2.731850 3.060814 3.309175 4.121215 2.353639 21 H 3.618644 4.066808 4.391297 5.085690 3.179235 22 C 3.309272 2.653066 2.731773 3.674144 2.353639 23 H 4.391390 3.522037 3.618577 4.436228 3.179237 16 17 18 19 20 16 H 0.000000 17 H 1.859258 0.000000 18 O 2.068192 2.082244 0.000000 19 O 2.068192 2.082245 2.323716 0.000000 20 C 3.111250 3.002829 1.433522 2.359283 0.000000 21 H 3.702102 3.945997 2.044403 3.226462 1.088587 22 C 3.111249 3.002830 2.359282 1.433522 1.511040 23 H 3.702105 3.945999 3.226464 2.044405 2.288342 21 22 23 21 H 0.000000 22 C 2.288339 0.000000 23 H 2.681255 1.088586 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): 1.9317042 1.1246755 1.0437745 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 384.8958559943 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.612257575022E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 -0.001125426 0.003668461 -0.004595070 2 6 -0.001125373 -0.003668189 -0.004595220 3 6 0.053558244 -0.014038966 -0.027673435 4 6 0.053557780 0.014038909 -0.027672596 5 1 -0.002311977 -0.001020627 0.003511114 6 1 -0.002311865 0.001020598 0.003511042 7 1 0.000916035 -0.000661928 -0.000568178 8 1 0.000915861 0.000661906 -0.000568097 9 6 -0.000009290 0.000125840 -0.000264110 10 1 -0.001303659 -0.000574306 -0.001930829 11 1 -0.000558506 0.000178969 0.001756383 12 6 -0.000010760 -0.000125818 -0.000262709 13 1 -0.000558675 -0.000178890 0.001756892 14 1 -0.001304144 0.000574145 -0.001930784 15 6 -0.005589588 0.000000019 -0.002846777 16 1 -0.000482455 -0.000000008 -0.000390122 17 1 -0.000094738 0.000000015 -0.000159197 18 8 -0.003617380 0.001930436 -0.002820101 19 8 -0.003617314 -0.001930679 -0.002820441 20 6 -0.044216218 -0.016181686 0.035024818 21 1 0.001752991 0.003012519 -0.000743746 22 6 -0.044216608 0.016181871 0.035024993 23 1 0.001753064 -0.003012593 -0.000743828 ------------------------------------------------------------------- Cartesian Forces: Max 0.053558244 RMS 0.014643404 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= -0.0010590638 Current lowest Hessian eigenvalue = 0.0006211660 Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005343 at pt 67 Maximum DWI gradient std dev = 0.001579540 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06147 # 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 -2.056878 -0.673344 -0.703235 2 6 0 -2.056877 0.673361 -0.703224 3 6 0 -0.961867 1.320146 0.053650 4 6 0 -0.961874 -1.320138 0.053640 5 1 0 -2.715344 -1.278550 -1.313135 6 1 0 -2.715344 1.278577 -1.313113 7 1 0 -0.945853 2.416086 0.017460 8 1 0 -0.945863 -2.416078 0.017443 9 6 0 -0.725878 -0.770900 1.458249 10 1 0 -1.469868 -1.155373 2.177257 11 1 0 0.257605 -1.153674 1.803790 12 6 0 -0.725831 0.770896 1.458245 13 1 0 0.257696 1.153613 1.803727 14 1 0 -1.469750 1.155419 2.177299 15 6 0 2.330108 -0.000009 0.372103 16 1 0 3.371769 -0.000012 0.021908 17 1 0 2.196828 -0.000008 1.462545 18 8 0 1.674344 -1.161404 -0.184757 19 8 0 1.674354 1.161394 -0.184756 20 6 0 0.484861 -0.760369 -0.883956 21 1 0 0.456958 -1.329500 -1.814135 22 6 0 0.484869 0.760370 -0.883958 23 1 0 0.456967 1.329504 -1.814133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346706 0.000000 3 C 2.397066 1.479944 0.000000 4 C 1.479945 2.397064 2.640284 0.000000 5 H 1.082511 2.148379 3.419942 2.223615 0.000000 6 H 2.148378 1.082511 2.223613 3.419941 2.557128 7 H 3.361303 2.188800 1.096654 3.736433 4.307194 8 H 2.188802 3.361302 3.736434 1.096655 2.489071 9 C 2.540293 2.920516 2.530032 1.526526 3.449094 10 H 2.978954 3.462083 3.300903 2.189738 3.707994 11 H 3.445681 3.870401 3.266479 2.139594 4.309204 12 C 2.920533 2.540304 1.526524 2.530031 3.979817 13 H 3.870386 3.445678 2.139588 3.266435 4.946637 14 H 3.462162 2.979011 2.189740 3.300947 4.433829 15 C 4.566770 4.566771 3.561084 3.561082 5.470949 16 H 5.518099 5.518101 4.530366 4.530363 6.361599 17 H 4.820581 4.820579 3.702046 3.702047 5.785197 18 O 3.798558 4.190129 3.628296 2.651730 4.533908 19 O 4.190129 3.798561 2.651735 3.628296 5.147428 20 C 2.549641 2.923812 2.701975 1.812586 3.270171 21 H 2.825600 3.400727 3.538688 2.345582 3.212025 22 C 2.923812 2.549648 1.812596 2.701975 3.818737 23 H 3.400723 2.825607 2.345590 3.538685 4.137210 6 7 8 9 10 6 H 0.000000 7 H 2.489066 0.000000 8 H 4.307195 4.832164 0.000000 9 C 3.979797 3.504446 2.197937 0.000000 10 H 4.433735 4.206499 2.555143 1.103772 0.000000 11 H 4.946651 4.169229 2.496604 1.110474 1.767382 12 C 3.449106 2.197936 3.504444 1.541796 2.186568 13 H 4.309209 2.496622 4.169180 2.188726 2.907820 14 H 3.708052 2.555123 4.206546 2.186569 2.310792 15 C 5.470953 4.085977 4.085971 3.333622 4.362713 16 H 6.361605 4.947667 4.947659 4.409994 5.424189 17 H 5.785196 4.219268 4.219267 3.022665 3.910286 18 O 5.147433 4.439004 2.912143 2.934797 3.932584 19 O 4.533914 2.912151 4.439001 3.492039 4.564279 20 C 3.818742 3.598521 2.366614 2.636650 3.653494 21 H 4.137221 4.399094 2.550144 3.524150 4.435559 22 C 3.270180 2.366625 3.598519 3.049037 4.106349 23 H 3.212036 2.550156 4.399090 4.064395 5.081191 11 12 13 14 15 11 H 0.000000 12 C 2.188725 0.000000 13 H 2.307287 1.110476 0.000000 14 H 2.907779 1.103771 1.767379 0.000000 15 C 2.770549 3.333581 2.770430 4.362644 0.000000 16 H 3.768827 4.409953 3.768711 5.424116 1.098951 17 H 2.282100 3.022623 2.281990 3.910202 1.098556 18 O 2.441624 3.492003 3.364560 4.564242 1.445323 19 O 3.364674 2.934762 2.441525 3.932522 1.445324 20 C 2.725860 3.049009 3.307352 4.106340 2.358129 21 H 3.627676 4.064373 4.392549 5.081198 3.171100 22 C 3.307446 2.636631 2.725785 3.653477 2.358129 23 H 4.392640 3.524134 3.627611 4.435546 3.171103 16 17 18 19 20 16 H 0.000000 17 H 1.859010 0.000000 18 O 2.067073 2.082170 0.000000 19 O 2.067073 2.082171 2.322798 0.000000 20 C 3.119771 3.002507 1.436865 2.365787 0.000000 21 H 3.692521 3.940980 2.040871 3.215817 1.090835 22 C 3.119770 3.002508 2.365787 1.436864 1.520739 23 H 3.692524 3.940982 3.215820 2.040873 2.287701 21 22 23 21 H 0.000000 22 C 2.287698 0.000000 23 H 2.659004 1.090834 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): 1.9374897 1.1290376 1.0468430 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 385.2139589400 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.704136617206E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=7.07D-09 Max=7.38D-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 0.000002888 0.002730945 -0.003772470 2 6 0.000002993 -0.002730688 -0.003772638 3 6 0.051619293 -0.013779222 -0.027314830 4 6 0.051618580 0.013779067 -0.027313885 5 1 -0.002204267 -0.001009715 0.003616997 6 1 -0.002204165 0.001009687 0.003616935 7 1 0.001119324 -0.000690894 -0.000650442 8 1 0.001119158 0.000690870 -0.000650364 9 6 0.000295444 0.000173303 -0.000970096 10 1 -0.001420524 -0.000579339 -0.002152301 11 1 -0.000635817 0.000130868 0.001830853 12 6 0.000293964 -0.000173267 -0.000968683 13 1 -0.000635982 -0.000130786 0.001831371 14 1 -0.001421022 0.000579188 -0.002152258 15 6 -0.005940830 0.000000033 -0.002909899 16 1 -0.000517177 -0.000000007 -0.000410538 17 1 -0.000116444 0.000000013 -0.000166869 18 8 -0.004371891 0.001907814 -0.002807857 19 8 -0.004371819 -0.001908036 -0.002808176 20 6 -0.042352851 -0.014267753 0.034332957 21 1 0.001237251 0.002921012 -0.000370481 22 6 -0.042353414 0.014267992 0.034333224 23 1 0.001237307 -0.002921085 -0.000370547 ------------------------------------------------------------------- Cartesian Forces: Max 0.051619293 RMS 0.014136143 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 = 0.000005088 at pt 29 Maximum DWI gradient std dev = 0.001387415 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31916 # 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 -2.056696 -0.672545 -0.704347 2 6 0 -2.056695 0.672562 -0.704336 3 6 0 -0.945131 1.315656 0.044719 4 6 0 -0.945138 -1.315648 0.044709 5 1 0 -2.723898 -1.282570 -1.298771 6 1 0 -2.723898 1.282596 -1.298749 7 1 0 -0.941076 2.413387 0.014748 8 1 0 -0.941086 -2.413380 0.014731 9 6 0 -0.725738 -0.770835 1.457810 10 1 0 -1.475715 -1.157649 2.168408 11 1 0 0.254972 -1.153273 1.811130 12 6 0 -0.725692 0.770831 1.457807 13 1 0 0.255063 1.153212 1.811070 14 1 0 -1.475599 1.157695 2.168450 15 6 0 2.328086 -0.000009 0.371133 16 1 0 3.369659 -0.000012 0.020250 17 1 0 2.196320 -0.000008 1.461875 18 8 0 1.673166 -1.160936 -0.185450 19 8 0 1.673175 1.160926 -0.185449 20 6 0 0.471194 -0.764782 -0.872731 21 1 0 0.460907 -1.318330 -1.815208 22 6 0 0.471202 0.764783 -0.872732 23 1 0 0.460915 1.318334 -1.815207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345107 0.000000 3 C 2.397836 1.486683 0.000000 4 C 1.486684 2.397834 2.631304 0.000000 5 H 1.081956 2.149663 3.423412 2.229354 0.000000 6 H 2.149663 1.081956 2.229353 3.423411 2.565166 7 H 3.359268 2.189100 1.098148 3.729158 4.308583 8 H 2.189102 3.359268 3.729158 1.098149 2.486451 9 C 2.540872 2.920568 2.529506 1.530297 3.442855 10 H 2.970789 3.455412 3.302849 2.194669 3.687126 11 H 3.450005 3.873635 3.264362 2.141698 4.308348 12 C 2.920585 2.540883 1.530295 2.529505 3.975928 13 H 3.873621 3.450002 2.141692 3.264319 4.947560 14 H 3.455490 2.970846 2.194671 3.302891 4.419815 15 C 4.564567 4.564568 3.542805 3.542803 5.473215 16 H 5.515675 5.515677 4.510986 4.510983 6.365235 17 H 4.820059 4.820058 3.688905 3.688906 5.785730 18 O 3.797321 4.188414 3.611366 2.632950 4.537450 19 O 4.188414 3.797324 2.632954 3.611365 5.152127 20 C 2.535170 2.912822 2.678789 1.775147 3.264694 21 H 2.826549 3.396469 3.517691 2.331580 3.226603 22 C 2.912822 2.535177 1.775156 2.678789 3.818616 23 H 3.396465 2.826555 2.331587 3.517689 4.144206 6 7 8 9 10 6 H 0.000000 7 H 2.486447 0.000000 8 H 4.308584 4.826768 0.000000 9 C 3.975908 3.502581 2.196999 0.000000 10 H 4.419722 4.204330 2.549708 1.103195 0.000000 11 H 4.947573 4.168763 2.499094 1.110354 1.767185 12 C 3.442867 2.196998 3.502580 1.541667 2.187813 13 H 4.308355 2.499112 4.168715 2.188315 2.909186 14 H 3.687183 2.549688 4.204377 2.187814 2.315345 15 C 5.473219 4.079082 4.079077 3.331799 4.363396 16 H 6.365240 4.940341 4.940334 4.408291 5.425160 17 H 5.785730 4.214488 4.214488 3.022022 3.914481 18 O 5.152131 4.432846 2.905684 2.933807 3.931425 19 O 4.537455 2.905692 4.432844 3.490958 4.564202 20 C 3.818621 3.589274 2.345208 2.619943 3.632261 21 H 4.144216 4.386343 2.552136 3.524277 4.432327 22 C 3.264703 2.345218 3.589271 3.036810 4.090815 23 H 3.226615 2.552147 4.386339 4.060224 5.074467 11 12 13 14 15 11 H 0.000000 12 C 2.188314 0.000000 13 H 2.306485 1.110355 0.000000 14 H 2.909146 1.103194 1.767181 0.000000 15 C 2.775142 3.331758 2.775024 4.363329 0.000000 16 H 3.773399 4.408251 3.773285 5.425088 1.099088 17 H 2.284914 3.021980 2.284805 3.914398 1.098672 18 O 2.449013 3.490922 3.369331 4.564166 1.444457 19 O 3.369443 2.933774 2.448916 3.931365 1.444459 20 C 2.720438 3.036783 3.305782 4.090807 2.362228 21 H 3.635929 4.060202 4.393266 5.074474 3.162976 22 C 3.305875 2.619925 2.720365 3.632245 2.362228 23 H 4.393355 3.524261 3.635866 4.432315 3.162979 16 17 18 19 20 16 H 0.000000 17 H 1.858766 0.000000 18 O 2.065949 2.082096 0.000000 19 O 2.065950 2.082097 2.321863 0.000000 20 C 3.127841 3.001886 1.440149 2.371807 0.000000 21 H 3.683437 3.935595 2.037267 3.205062 1.093062 22 C 3.127840 3.001888 2.371807 1.440149 1.529565 23 H 3.683440 3.935597 3.205064 2.037268 2.286425 21 22 23 21 H 0.000000 22 C 2.286422 0.000000 23 H 2.636664 1.093061 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): 1.9436988 1.1336604 1.0500528 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 385.5630724120 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.791993164613E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=6.11D-09 Max=6.27D-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 0.001052936 0.002004012 -0.002939408 2 6 0.001053100 -0.002003768 -0.002939590 3 6 0.048581314 -0.013047147 -0.026123901 4 6 0.048580358 0.013046888 -0.026122871 5 1 -0.002054885 -0.000976925 0.003664633 6 1 -0.002054790 0.000976901 0.003664581 7 1 0.001281553 -0.000684124 -0.000713074 8 1 0.001281394 0.000684097 -0.000713000 9 6 0.000532688 0.000203623 -0.001643073 10 1 -0.001507288 -0.000560184 -0.002324307 11 1 -0.000706474 0.000075105 0.001860624 12 6 0.000531206 -0.000203575 -0.001641676 13 1 -0.000706638 -0.000075019 0.001861145 14 1 -0.001507796 0.000560043 -0.002324272 15 6 -0.006202671 0.000000046 -0.002915690 16 1 -0.000545548 -0.000000005 -0.000425012 17 1 -0.000139354 0.000000011 -0.000171904 18 8 -0.005069316 0.001835327 -0.002740286 19 8 -0.005069247 -0.001835526 -0.002740586 20 6 -0.039427457 -0.012224646 0.032785594 21 1 0.000762526 0.002771348 -0.000071916 22 6 -0.039428175 0.012224931 0.032785955 23 1 0.000762563 -0.002771414 -0.000071965 ------------------------------------------------------------------- Cartesian Forces: Max 0.048581314 RMS 0.013308188 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 = 0.000005222 at pt 29 Maximum DWI gradient std dev = 0.001307870 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.57686 # 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 -2.056142 -0.671918 -0.705239 2 6 0 -2.056140 0.671936 -0.705229 3 6 0 -0.928456 1.311185 0.035708 4 6 0 -0.928463 -1.311177 0.035699 5 1 0 -2.732374 -1.286705 -1.283297 6 1 0 -2.732373 1.286732 -1.283276 7 1 0 -0.935364 2.410593 0.011622 8 1 0 -0.935375 -2.410586 0.011606 9 6 0 -0.725519 -0.770758 1.457109 10 1 0 -1.482297 -1.159962 2.158315 11 1 0 0.251872 -1.153092 1.819039 12 6 0 -0.725473 0.770754 1.457106 13 1 0 0.251962 1.153032 1.818982 14 1 0 -1.482184 1.160007 2.158357 15 6 0 2.325839 -0.000009 0.370100 16 1 0 3.367292 -0.000012 0.018423 17 1 0 2.195675 -0.000008 1.461141 18 8 0 1.671726 -1.160461 -0.186167 19 8 0 1.671736 1.160451 -0.186166 20 6 0 0.457761 -0.768769 -0.861398 21 1 0 0.463254 -1.307071 -1.815239 22 6 0 0.457769 0.768770 -0.861399 23 1 0 0.463263 1.307075 -1.815238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343854 0.000000 3 C 2.398620 1.493084 0.000000 4 C 1.493084 2.398618 2.622362 0.000000 5 H 1.081390 2.151216 3.426796 2.234825 0.000000 6 H 2.151215 1.081390 2.234824 3.426795 2.573437 7 H 3.357366 2.189279 1.099694 3.721855 4.309997 8 H 2.189281 3.357366 3.721855 1.099694 2.483765 9 C 2.540881 2.920209 2.529041 1.534159 3.435621 10 H 2.960984 3.447466 3.304355 2.198885 3.663802 11 H 3.454046 3.876800 3.262837 2.144408 4.306747 12 C 2.920226 2.540892 1.534157 2.529040 3.971222 13 H 3.876787 3.454044 2.144402 3.262794 4.948000 14 H 3.447544 2.961041 2.198887 3.304396 4.403903 15 C 4.561751 4.561752 3.524412 3.524411 5.474928 16 H 5.512601 5.512604 4.491434 4.491432 6.368357 17 H 4.818985 4.818983 3.675769 3.675771 5.785603 18 O 3.795406 4.186178 3.594330 2.613986 4.540455 19 O 4.186178 3.795409 2.613990 3.594330 5.156399 20 C 2.520610 2.901675 2.655674 1.737989 3.259328 21 H 2.825398 3.390566 3.495444 2.315786 3.239663 22 C 2.901675 2.520616 1.737998 2.655674 3.818375 23 H 3.390562 2.825405 2.315794 3.495442 4.150031 6 7 8 9 10 6 H 0.000000 7 H 2.483761 0.000000 8 H 4.309998 4.821179 0.000000 9 C 3.971201 3.500638 2.196031 0.000000 10 H 4.403810 4.201938 2.543923 1.102671 0.000000 11 H 4.948012 4.168470 2.501531 1.110164 1.767059 12 C 3.435633 2.196030 3.500636 1.541513 2.189096 13 H 4.306754 2.501550 4.168422 2.188010 2.910797 14 H 3.663860 2.543904 4.201984 2.189097 2.319969 15 C 5.474931 4.071235 4.071231 3.329629 4.364070 16 H 6.368363 4.931928 4.931922 4.406242 5.426153 17 H 5.785602 4.208980 4.208980 3.021166 3.919059 18 O 5.156403 4.425886 2.898086 2.932406 3.929944 19 O 4.540459 2.898093 4.425884 3.489520 4.563861 20 C 3.818380 3.579288 2.323473 2.603004 3.610474 21 H 4.150041 4.372023 2.551719 3.522651 4.426730 22 C 3.259336 2.323483 3.579286 3.024202 4.074621 23 H 3.239674 2.551731 4.372019 4.054485 5.065629 11 12 13 14 15 11 H 0.000000 12 C 2.188009 0.000000 13 H 2.306124 1.110166 0.000000 14 H 2.910758 1.102670 1.767055 0.000000 15 C 2.780354 3.329589 2.780239 4.364005 0.000000 16 H 3.778579 4.406202 3.778466 5.426083 1.099227 17 H 2.288245 3.021125 2.288137 3.918978 1.098779 18 O 2.457009 3.489485 3.374700 4.563826 1.443588 19 O 3.374811 2.932374 2.456915 3.929885 1.443590 20 C 2.715665 3.024175 3.304558 4.074614 2.365860 21 H 3.643675 4.054463 4.393667 5.065636 3.154891 22 C 3.304648 2.602985 2.715595 3.610458 2.365860 23 H 4.393755 3.522637 3.643615 4.426720 3.154894 16 17 18 19 20 16 H 0.000000 17 H 1.858527 0.000000 18 O 2.064810 2.082018 0.000000 19 O 2.064811 2.082019 2.320913 0.000000 20 C 3.135353 3.000921 1.443284 2.377301 0.000000 21 H 3.674799 3.929932 2.033660 3.194209 1.095268 22 C 3.135352 3.000922 2.377301 1.443284 1.537538 23 H 3.674802 3.929934 3.194211 2.033661 2.284506 21 22 23 21 H 0.000000 22 C 2.284503 0.000000 23 H 2.614146 1.095267 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): 1.9503134 1.1385628 1.0534131 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 385.9435458503 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.chk" B after Tr= -0.000267 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) = -0.873842828383E-01 A.U. after 11 cycles NFock= 10 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=5.28D-09 Max=4.96D-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 0.001997429 0.001438995 -0.002098212 2 6 0.001997660 -0.001438765 -0.002098408 3 6 0.044405142 -0.011818819 -0.024083761 4 6 0.044403967 0.011818460 -0.024082681 5 1 -0.001868580 -0.000921486 0.003647317 6 1 -0.001868487 0.000921467 0.003647273 7 1 0.001393042 -0.000638728 -0.000750784 8 1 0.001392888 0.000638699 -0.000750713 9 6 0.000681271 0.000214531 -0.002243492 10 1 -0.001559363 -0.000516047 -0.002435524 11 1 -0.000767960 0.000015291 0.001844030 12 6 0.000679795 -0.000214471 -0.002242139 13 1 -0.000768126 -0.000015196 0.001844547 14 1 -0.001559877 0.000515916 -0.002435504 15 6 -0.006361417 0.000000059 -0.002863022 16 1 -0.000565942 -0.000000002 -0.000432540 17 1 -0.000163041 0.000000009 -0.000174034 18 8 -0.005665438 0.001707996 -0.002613543 19 8 -0.005665378 -0.001708168 -0.002613825 20 6 -0.035422653 -0.010061943 0.030325792 21 1 0.000354272 0.002572803 0.000141509 22 6 -0.035423493 0.010062258 0.030326236 23 1 0.000354289 -0.002572859 0.000141477 ------------------------------------------------------------------- Cartesian Forces: Max 0.044405142 RMS 0.012145922 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 = 0.000005559 at pt 19 Maximum DWI gradient std dev = 0.001351435 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.83455 # 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 -2.055175 -0.671424 -0.705891 2 6 0 -2.055173 0.671441 -0.705880 3 6 0 -0.911841 1.306812 0.026687 4 6 0 -0.911849 -1.306805 0.026678 5 1 0 -2.740836 -1.290989 -1.266401 6 1 0 -2.740835 1.291016 -1.266380 7 1 0 -0.928639 2.407794 0.008047 8 1 0 -0.928650 -2.407787 0.008031 9 6 0 -0.725237 -0.770673 1.456112 10 1 0 -1.489769 -1.162262 2.146777 11 1 0 0.248180 -1.153181 1.827627 12 6 0 -0.725192 0.770669 1.456110 13 1 0 0.248270 1.153121 1.827571 14 1 0 -1.489658 1.162307 2.146820 15 6 0 2.323309 -0.000008 0.368987 16 1 0 3.364593 -0.000012 0.016380 17 1 0 2.194846 -0.000008 1.460326 18 8 0 1.669973 -1.159982 -0.186915 19 8 0 1.669982 1.159972 -0.186914 20 6 0 0.444660 -0.772314 -0.849992 21 1 0 0.464124 -1.295614 -1.814453 22 6 0 0.444668 0.772315 -0.849994 23 1 0 0.464132 1.295617 -1.814452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342865 0.000000 3 C 2.399437 1.499186 0.000000 4 C 1.499186 2.399435 2.613617 0.000000 5 H 1.080817 2.153010 3.430142 2.239977 0.000000 6 H 2.153009 1.080817 2.239976 3.430140 2.582005 7 H 3.355647 2.189450 1.101267 3.714683 4.311528 8 H 2.189451 3.355647 3.714684 1.101268 2.481014 9 C 2.540244 2.919355 2.528640 1.538032 3.427163 10 H 2.949292 3.437994 3.305315 2.202205 3.637517 11 H 3.457780 3.879863 3.261993 2.147716 4.304210 12 C 2.919372 2.540255 1.538030 2.528639 3.965517 13 H 3.879852 3.457779 2.147711 3.261951 4.947837 14 H 3.438071 2.949348 2.202207 3.305356 4.385679 15 C 4.558210 4.558211 3.505873 3.505872 5.476010 16 H 5.508752 5.508754 4.471665 4.471663 6.370904 17 H 4.817257 4.817256 3.662595 3.662597 5.784690 18 O 3.792723 4.183317 3.577214 2.594799 4.542872 19 O 4.183317 3.792725 2.594802 3.577214 5.160215 20 C 2.506016 2.890392 2.632761 1.701279 3.254199 21 H 2.822302 3.383060 3.472132 2.298519 3.251484 22 C 2.890391 2.506022 1.701286 2.632761 3.818122 23 H 3.383056 2.822309 2.298526 3.472130 4.154843 6 7 8 9 10 6 H 0.000000 7 H 2.481010 0.000000 8 H 4.311528 4.815580 0.000000 9 C 3.965496 3.498702 2.195099 0.000000 10 H 4.385588 4.199325 2.537799 1.102211 0.000000 11 H 4.947847 4.168491 2.503975 1.109900 1.767034 12 C 3.427175 2.195098 3.498701 1.541341 2.190393 13 H 4.304219 2.503994 4.168445 2.187848 2.912674 14 H 3.637574 2.537780 4.199371 2.190394 2.324569 15 C 5.476013 4.062382 4.062379 3.327070 4.364738 16 H 6.370909 4.922341 4.922336 4.403801 5.427177 17 H 5.784688 4.202711 4.202712 3.020071 3.924085 18 O 5.160219 4.418123 2.889267 2.930551 3.928116 19 O 4.542877 2.889273 4.418121 3.487693 4.563213 20 C 3.818127 3.568651 2.301512 2.585881 3.588134 21 H 4.154853 4.356205 2.549156 3.519480 4.418917 22 C 3.254206 2.301520 3.568649 3.011248 4.057742 23 H 3.251496 2.549167 4.356201 4.047314 5.054725 11 12 13 14 15 11 H 0.000000 12 C 2.187847 0.000000 13 H 2.306302 1.109901 0.000000 14 H 2.912637 1.102211 1.767030 0.000000 15 C 2.786323 3.327031 2.786209 4.364674 0.000000 16 H 3.784500 4.403762 3.784390 5.427110 1.099366 17 H 2.292210 3.020031 2.292103 3.924006 1.098874 18 O 2.465749 3.487658 3.380805 4.563180 1.442710 19 O 3.380913 2.930520 2.465657 3.928059 1.442711 20 C 2.711698 3.011222 3.303818 4.057737 2.368900 21 H 3.651255 4.047293 4.394000 5.054733 3.146836 22 C 3.303906 2.585863 2.711630 3.588119 2.368900 23 H 4.394086 3.519466 3.651197 4.418908 3.146838 16 17 18 19 20 16 H 0.000000 17 H 1.858303 0.000000 18 O 2.063637 2.081930 0.000000 19 O 2.063638 2.081931 2.319954 0.000000 20 C 3.142142 2.999529 1.446149 2.382187 0.000000 21 H 3.666505 3.924051 2.030110 3.183219 1.097455 22 C 3.142142 2.999530 2.382187 1.446149 1.544629 23 H 3.666507 3.924053 3.183221 2.030112 2.281864 21 22 23 21 H 0.000000 22 C 2.281862 0.000000 23 H 2.591231 1.097454 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): 1.9573228 1.1437816 1.0569417 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 386.3567242537 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.947584962176E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=9.80D-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=2.62D-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=3.56D-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 0.002805591 0.000993186 -0.001241949 2 6 0.002805895 -0.000992969 -0.001242156 3 6 0.039023082 -0.010068020 -0.021172823 4 6 0.039021744 0.010067580 -0.021171749 5 1 -0.001647358 -0.000839783 0.003552382 6 1 -0.001647268 0.000839771 0.003552345 7 1 0.001444044 -0.000552488 -0.000757846 8 1 0.001443896 0.000552456 -0.000757780 9 6 0.000716473 0.000202156 -0.002730420 10 1 -0.001570306 -0.000445117 -0.002470803 11 1 -0.000817178 -0.000044943 0.001777460 12 6 0.000715010 -0.000202082 -0.002729138 13 1 -0.000817352 0.000045048 0.001777965 14 1 -0.001570822 0.000444995 -0.002470805 15 6 -0.006391147 0.000000071 -0.002745015 16 1 -0.000575538 0.000000000 -0.000431042 17 1 -0.000187082 0.000000007 -0.000172616 18 8 -0.006104376 0.001516128 -0.002418671 19 8 -0.006104332 -0.001516270 -0.002418935 20 6 -0.030302270 -0.007779214 0.026871046 21 1 0.000031234 0.002328380 0.000264509 22 6 -0.030303172 0.007779531 0.026871545 23 1 0.000031233 -0.002328422 0.000264494 ------------------------------------------------------------------- Cartesian Forces: Max 0.039023082 RMS 0.010630296 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 = 0.000006014 at pt 19 Maximum DWI gradient std dev = 0.001563788 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.09223 # 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 -2.053713 -0.671034 -0.706243 2 6 0 -2.053711 0.671052 -0.706233 3 6 0 -0.895295 1.302658 0.017741 4 6 0 -0.895303 -1.302651 0.017732 5 1 0 -2.749400 -1.295462 -1.247570 6 1 0 -2.749399 1.295489 -1.247549 7 1 0 -0.920734 2.405118 0.003952 8 1 0 -0.920747 -2.405111 0.003937 9 6 0 -0.724927 -0.770585 1.454762 10 1 0 -1.498408 -1.164475 2.133456 11 1 0 0.243683 -1.153615 1.837099 12 6 0 -0.724882 0.770580 1.454760 13 1 0 0.243771 1.153555 1.837046 14 1 0 -1.498300 1.164519 2.133498 15 6 0 2.320391 -0.000008 0.367767 16 1 0 3.361445 -0.000012 0.014046 17 1 0 2.193750 -0.000008 1.459399 18 8 0 1.667820 -1.159505 -0.187703 19 8 0 1.667830 1.159495 -0.187702 20 6 0 0.432049 -0.775362 -0.838575 21 1 0 0.463627 -1.283767 -1.813102 22 6 0 0.432056 0.775363 -0.838576 23 1 0 0.463636 1.283770 -1.813101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342085 0.000000 3 C 2.400322 1.504990 0.000000 4 C 1.504990 2.400320 2.605309 0.000000 5 H 1.080244 2.155042 3.433504 2.244709 0.000000 6 H 2.155041 1.080244 2.244708 3.433502 2.590951 7 H 3.354210 2.189745 1.102839 3.707882 4.313307 8 H 2.189747 3.354210 3.707882 1.102840 2.478218 9 C 2.538804 2.917855 2.528318 1.541809 3.417102 10 H 2.935258 3.426566 3.305562 2.204340 3.607420 11 H 3.461142 3.882778 3.261995 2.151650 4.300448 12 C 2.917872 2.538815 1.541808 2.528316 3.958509 13 H 3.882767 3.461142 2.151645 3.261954 4.946880 14 H 3.426641 2.935313 2.204343 3.305601 4.364445 15 C 4.553741 4.553742 3.487133 3.487132 5.476340 16 H 5.503910 5.503911 4.451606 4.451605 6.372777 17 H 4.814688 4.814686 3.649316 3.649319 5.782786 18 O 3.789103 4.179666 3.560058 2.575325 4.544628 19 O 4.179665 3.789105 2.575327 3.560059 5.163532 20 C 2.491467 2.878998 2.610227 1.665281 3.249523 21 H 2.817371 3.373939 3.447934 2.280132 3.262439 22 C 2.878997 2.491472 1.665286 2.610228 3.818017 23 H 3.373935 2.817377 2.280138 3.447933 4.158830 6 7 8 9 10 6 H 0.000000 7 H 2.478214 0.000000 8 H 4.313308 4.810229 0.000000 9 C 3.958488 3.496895 2.194291 0.000000 10 H 4.364355 4.196485 2.531348 1.101839 0.000000 11 H 4.946888 4.169037 2.506516 1.109549 1.767152 12 C 3.417115 2.194291 3.496894 1.541165 2.191668 13 H 4.300458 2.506535 4.168992 2.187883 2.914843 14 H 3.607476 2.531331 4.196529 2.191669 2.328993 15 C 5.476342 4.052393 4.052390 3.324050 4.365418 16 H 6.372782 4.911396 4.911392 4.400895 5.428264 17 H 5.782784 4.195589 4.195590 3.018689 3.929678 18 O 5.163535 4.409522 2.879052 2.928172 3.925915 19 O 4.544632 2.879057 4.409521 3.485424 4.562201 20 C 3.818022 3.557432 2.279466 2.568659 3.565255 21 H 4.158839 4.338895 2.544707 3.514960 4.408983 22 C 3.249530 2.279473 3.557431 2.997993 4.040129 23 H 3.262449 2.544717 4.338892 4.038809 5.041709 11 12 13 14 15 11 H 0.000000 12 C 2.187882 0.000000 13 H 2.307170 1.109550 0.000000 14 H 2.914807 1.101839 1.767149 0.000000 15 C 2.793289 3.324012 2.793178 4.365356 0.000000 16 H 3.791406 4.400857 3.791298 5.428198 1.099505 17 H 2.297004 3.018649 2.296899 3.929601 1.098953 18 O 2.475485 3.485390 3.387886 4.562169 1.441814 19 O 3.387992 2.928141 2.475396 3.925860 1.441815 20 C 2.708835 2.997968 3.303804 4.040124 2.371133 21 H 3.659137 4.038789 4.394594 5.041717 3.138757 22 C 3.303888 2.568642 2.708770 3.565241 2.371133 23 H 4.394677 3.514947 3.659080 4.408975 3.138759 16 17 18 19 20 16 H 0.000000 17 H 1.858105 0.000000 18 O 2.062399 2.081821 0.000000 19 O 2.062400 2.081821 2.319001 0.000000 20 C 3.147934 2.997573 1.448562 2.386307 0.000000 21 H 3.658394 3.917986 2.026683 3.171996 1.099625 22 C 3.147934 2.997574 2.386308 1.448562 1.550725 23 H 3.658396 3.917988 3.171998 2.026684 2.278316 21 22 23 21 H 0.000000 22 C 2.278314 0.000000 23 H 2.567537 1.099624 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): 1.9647242 1.1493839 1.0606704 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 386.8053911441 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.101100326050 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 0.003432305 0.000631849 -0.000356873 2 6 0.003432682 -0.000631645 -0.000357088 3 6 0.032379114 -0.007782237 -0.017388715 4 6 0.032377711 0.007781752 -0.017387731 5 1 -0.001390436 -0.000724321 0.003358368 6 1 -0.001390345 0.000724319 0.003358338 7 1 0.001422724 -0.000424595 -0.000727344 8 1 0.001422583 0.000424561 -0.000727284 9 6 0.000604845 0.000160111 -0.003054451 10 1 -0.001529725 -0.000344278 -0.002407929 11 1 -0.000849693 -0.000101227 0.001653847 12 6 0.000603403 -0.000160025 -0.003053273 13 1 -0.000849878 0.000101345 0.001654328 14 1 -0.001530234 0.000344164 -0.002407958 15 6 -0.006245627 0.000000081 -0.002545803 16 1 -0.000569505 0.000000003 -0.000416648 17 1 -0.000210821 0.000000006 -0.000166351 18 8 -0.006306818 0.001243377 -0.002139708 19 8 -0.006306789 -0.001243491 -0.002139953 20 6 -0.024055768 -0.005394215 0.022330562 21 1 -0.000191536 0.002033540 0.000295303 22 6 -0.024056637 0.005394491 0.022331061 23 1 -0.000191553 -0.002033567 0.000295302 ------------------------------------------------------------------- Cartesian Forces: Max 0.032379114 RMS 0.008749570 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 = 0.000006466 at pt 19 Maximum DWI gradient std dev = 0.002058659 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 3.34988 # 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 -2.051592 -0.670735 -0.706152 2 6 0 -2.051590 0.670753 -0.706142 3 6 0 -0.878845 1.298941 0.009000 4 6 0 -0.878854 -1.298934 0.008992 5 1 0 -2.758263 -1.300159 -1.225924 6 1 0 -2.758261 1.300186 -1.225903 7 1 0 -0.911324 2.402782 -0.000786 8 1 0 -0.911337 -2.402775 -0.000801 9 6 0 -0.724659 -0.770508 1.452950 10 1 0 -1.508733 -1.166445 2.117768 11 1 0 0.237974 -1.154525 1.847847 12 6 0 -0.724615 0.770504 1.452950 13 1 0 0.238061 1.154467 1.847797 14 1 0 -1.508628 1.166488 2.117810 15 6 0 2.316908 -0.000008 0.366392 16 1 0 3.357639 -0.000012 0.011300 17 1 0 2.192222 -0.000008 1.458310 18 8 0 1.665122 -1.159053 -0.188540 19 8 0 1.665132 1.159043 -0.188539 20 6 0 0.420222 -0.777784 -0.827288 21 1 0 0.461867 -1.271233 -1.811509 22 6 0 0.420228 0.777785 -0.827289 23 1 0 0.461876 1.271236 -1.811508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341488 0.000000 3 C 2.401334 1.510423 0.000000 4 C 1.510423 2.401332 2.597875 0.000000 5 H 1.079685 2.157326 3.436942 2.248821 0.000000 6 H 2.157325 1.079686 2.248820 3.436940 2.600345 7 H 3.353246 2.190355 1.104362 3.701872 4.315544 8 H 2.190357 3.353246 3.701872 1.104362 2.475444 9 C 2.536223 2.915417 2.528119 1.545324 3.404767 10 H 2.918038 3.412397 3.304813 2.204821 3.572041 11 H 3.463968 3.885434 3.263149 2.156281 4.294963 12 C 2.915434 2.536235 1.545323 2.528118 3.949649 13 H 3.885425 3.463969 2.156276 3.263109 4.944785 14 H 3.412471 2.918092 2.204824 3.304851 4.338950 15 C 4.547968 4.547969 3.468117 3.468117 5.475693 16 H 5.497671 5.497673 4.431149 4.431149 6.373803 17 H 4.810897 4.810895 3.635825 3.635828 5.779516 18 O 3.784223 4.174931 3.542954 2.555465 4.545593 19 O 4.174931 3.784225 2.555467 3.542956 5.166262 20 C 2.477094 2.867540 2.588385 1.630509 3.245697 21 H 2.810674 3.363125 3.423091 2.261089 3.273070 22 C 2.867539 2.477098 1.630513 2.588386 3.818320 23 H 3.363121 2.810680 2.261094 3.423091 4.162244 6 7 8 9 10 6 H 0.000000 7 H 2.475440 0.000000 8 H 4.315544 4.805557 0.000000 9 C 3.949628 3.495420 2.193750 0.000000 10 H 4.338862 4.193393 2.524624 1.101598 0.000000 11 H 4.944792 4.170463 2.509291 1.109087 1.767479 12 C 3.404780 2.193750 3.495419 1.541012 2.192851 13 H 4.294975 2.509310 4.170420 2.188210 2.917328 14 H 3.572096 2.524607 4.193436 2.192852 2.332933 15 C 5.475695 4.041002 4.041001 3.320453 4.366167 16 H 6.373807 4.898736 4.898732 4.397406 5.429489 17 H 5.779514 4.187405 4.187407 3.016935 3.936055 18 O 5.166265 4.399999 2.867096 2.925152 3.923324 19 O 4.545597 2.867100 4.399999 3.482636 4.560741 20 C 3.818324 3.545718 2.257594 2.551528 3.541931 21 H 4.162253 4.320041 2.538650 3.509311 4.396983 22 C 3.245703 2.257599 3.545718 2.984539 4.021726 23 H 3.273080 2.538659 4.320039 4.029053 5.026409 11 12 13 14 15 11 H 0.000000 12 C 2.188209 0.000000 13 H 2.308992 1.109088 0.000000 14 H 2.917293 1.101598 1.767476 0.000000 15 C 2.801711 3.320415 2.801603 4.366108 0.000000 16 H 3.799752 4.397369 3.799647 5.429426 1.099642 17 H 2.302985 3.016896 2.302881 3.935981 1.099014 18 O 2.486694 3.482603 3.396402 4.560711 1.440888 19 O 3.396505 2.925122 2.486608 3.923271 1.440888 20 C 2.707674 2.984515 3.304974 4.021723 2.372177 21 H 3.668056 4.029035 4.395979 5.026418 3.130565 22 C 3.305055 2.551511 2.707612 3.541918 2.372178 23 H 4.396058 3.509298 3.668002 4.396975 3.130567 16 17 18 19 20 16 H 0.000000 17 H 1.857965 0.000000 18 O 2.061049 2.081666 0.000000 19 O 2.061050 2.081666 2.318095 0.000000 20 C 3.152234 2.994809 1.450222 2.389372 0.000000 21 H 3.650223 3.911759 2.023471 3.160398 1.101779 22 C 3.152235 2.994810 2.389372 1.450222 1.555568 23 H 3.650226 3.911760 3.160400 2.023472 2.273523 21 22 23 21 H 0.000000 22 C 2.273521 0.000000 23 H 2.542469 1.101778 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): 1.9725091 1.1554888 1.0646517 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 387.2940629175 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.106187960975 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=1.72D-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=1.68D-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 0.003799273 0.000327951 0.000574416 2 6 0.003799718 -0.000327756 0.000574195 3 6 0.024510527 -0.005003632 -0.012805342 4 6 0.024509210 0.005003160 -0.012804564 5 1 -0.001093171 -0.000561912 0.003029209 6 1 -0.001093079 0.000561922 0.003029183 7 1 0.001312485 -0.000258351 -0.000650089 8 1 0.001312353 0.000258319 -0.000650040 9 6 0.000297989 0.000079156 -0.003144963 10 1 -0.001419157 -0.000209661 -0.002212589 11 1 -0.000858113 -0.000146727 0.001459956 12 6 0.000296570 -0.000079058 -0.003143926 13 1 -0.000858314 0.000146859 0.001460396 14 1 -0.001419646 0.000209551 -0.002212651 15 6 -0.005842131 0.000000089 -0.002234208 16 1 -0.000539241 0.000000005 -0.000382018 17 1 -0.000232655 0.000000005 -0.000152736 18 8 -0.006146330 0.000864571 -0.001749856 19 8 -0.006146313 -0.000864655 -0.001750083 20 6 -0.016794594 -0.002993148 0.016646033 21 1 -0.000300029 0.001673788 0.000236605 22 6 -0.016795298 0.002993325 0.016646459 23 1 -0.000300054 -0.001673802 0.000236612 ------------------------------------------------------------------- Cartesian Forces: Max 0.024510527 RMS 0.006527119 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 = 0.000006682 at pt 19 Maximum DWI gradient std dev = 0.003134823 at pt 73 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 3.60745 # 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 -2.048470 -0.670537 -0.705231 2 6 0 -2.048467 0.670555 -0.705221 3 6 0 -0.862602 1.296128 0.000715 4 6 0 -0.862612 -1.296122 0.000707 5 1 0 -2.767765 -1.305014 -1.199890 6 1 0 -2.767762 1.305041 -1.199869 7 1 0 -0.899774 2.401227 -0.006379 8 1 0 -0.899788 -2.401221 -0.006394 9 6 0 -0.724640 -0.770481 1.450470 10 1 0 -1.521770 -1.167781 2.098715 11 1 0 0.230207 -1.156173 1.860613 12 6 0 -0.724597 0.770477 1.450470 13 1 0 0.230292 1.156116 1.860567 14 1 0 -1.521670 1.167824 2.098756 15 6 0 2.312522 -0.000008 0.364790 16 1 0 3.352797 -0.000012 0.007953 17 1 0 2.189900 -0.000008 1.456975 18 8 0 1.661616 -1.158694 -0.189427 19 8 0 1.661625 1.158684 -0.189426 20 6 0 0.409823 -0.779319 -0.816561 21 1 0 0.458992 -1.257621 -1.810241 22 6 0 0.409830 0.779320 -0.816562 23 1 0 0.459000 1.257624 -1.810240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341091 0.000000 3 C 2.402585 1.515244 0.000000 4 C 1.515244 2.402583 2.592251 0.000000 5 H 1.079183 2.159852 3.440500 2.251915 0.000000 6 H 2.159851 1.079183 2.251914 3.440498 2.610055 7 H 3.353152 2.191598 1.105746 3.697543 4.318574 8 H 2.191600 3.353152 3.697543 1.105747 2.472941 9 C 2.531711 2.911375 2.528181 1.548272 3.388877 10 H 2.895993 3.393956 3.302568 2.202860 3.528757 11 H 3.465799 3.887517 3.266073 2.161732 4.286801 12 C 2.911392 2.531722 1.548271 2.528180 3.937843 13 H 3.887510 3.465801 2.161729 3.266035 4.940840 14 H 3.394028 2.896045 2.202863 3.302604 4.306825 15 C 4.540132 4.540132 3.448758 3.448760 5.473625 16 H 5.489254 5.489255 4.410172 4.410173 6.373632 17 H 4.805051 4.805049 3.621937 3.621941 5.774115 18 O 3.777444 4.168562 3.526185 2.535107 4.545532 19 O 4.168562 3.777446 2.535107 3.526188 5.168205 20 C 2.463216 2.856173 2.567974 1.598157 3.243511 21 H 2.802334 3.350564 3.398207 2.242243 3.284316 22 C 2.856171 2.463219 1.598160 2.567976 3.819489 23 H 3.350560 2.802340 2.242247 3.398207 4.165532 6 7 8 9 10 6 H 0.000000 7 H 2.472938 0.000000 8 H 4.318574 4.802448 0.000000 9 C 3.937821 3.494684 2.193727 0.000000 10 H 4.306739 4.190002 2.517879 1.101583 0.000000 11 H 4.940844 4.173441 2.512518 1.108471 1.768120 12 C 3.388890 2.193728 3.494683 1.540959 2.193753 13 H 4.286814 2.512536 4.173400 2.189030 2.920091 14 H 3.528810 2.517863 4.190044 2.193754 2.335605 15 C 5.473627 4.027721 4.027721 3.316124 4.367148 16 H 6.373636 4.883699 4.883696 4.393173 5.431056 17 H 5.774113 4.177729 4.177732 3.014666 3.943604 18 O 5.168208 4.389449 2.852747 2.921333 3.920411 19 O 4.545535 2.852750 4.389449 3.479253 4.558732 20 C 3.819493 3.533739 2.236519 2.535057 3.518635 21 H 4.165541 4.299690 2.531397 3.502931 4.383084 22 C 3.243516 2.236524 3.533739 2.971252 4.002639 23 H 3.284326 2.531404 4.299687 4.018264 5.008589 11 12 13 14 15 11 H 0.000000 12 C 2.189029 0.000000 13 H 2.312289 1.108472 0.000000 14 H 2.920059 1.101582 1.768118 0.000000 15 C 2.812515 3.316088 2.812411 4.367092 0.000000 16 H 3.810463 4.393137 3.810361 5.430997 1.099775 17 H 2.310852 3.014628 2.310751 3.943534 1.099047 18 O 2.500320 3.479221 3.407273 4.558703 1.439926 19 O 3.407372 2.921305 2.500239 3.920361 1.439927 20 C 2.709528 2.971230 3.308347 4.002637 2.371324 21 H 3.679375 4.018246 4.399234 5.008598 3.122166 22 C 3.308423 2.535042 2.709470 3.518622 2.371325 23 H 4.399309 3.502919 3.679325 4.383077 3.122168 16 17 18 19 20 16 H 0.000000 17 H 1.857955 0.000000 18 O 2.059513 2.081412 0.000000 19 O 2.059514 2.081413 2.317378 0.000000 20 C 3.154082 2.990814 1.450589 2.390850 0.000000 21 H 3.641636 3.905423 2.020675 3.148317 1.103897 22 C 3.154083 2.990815 2.390851 1.450589 1.558639 23 H 3.641638 3.905425 3.148319 2.020676 2.266926 21 22 23 21 H 0.000000 22 C 2.266924 0.000000 23 H 2.515245 1.103897 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): 1.9805801 1.1622987 1.0689571 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 387.8270216106 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.chk" B after Tr= -0.000579 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) = -0.109838084235 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=9.24D-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=5.60D-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=1.96D-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=3.60D-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 0.003752007 0.000065041 0.001554287 2 6 0.003752497 -0.000064848 0.001554068 3 6 0.015769123 -0.001949393 -0.007728352 4 6 0.015768082 0.001949018 -0.007727905 5 1 -0.000745086 -0.000332746 0.002504807 6 1 -0.000744994 0.000332769 0.002504780 7 1 0.001089138 -0.000069847 -0.000513924 8 1 0.001089022 0.000069822 -0.000513890 9 6 -0.000267254 -0.000048903 -0.002885134 10 1 -0.001203727 -0.000041939 -0.001832948 11 1 -0.000828321 -0.000167416 0.001171739 12 6 -0.000268645 0.000049013 -0.002884283 13 1 -0.000828544 0.000167560 0.001172115 14 1 -0.001204174 0.000041825 -0.001833045 15 6 -0.005029862 0.000000089 -0.001752069 16 1 -0.000468638 0.000000006 -0.000312459 17 1 -0.000247668 0.000000005 -0.000126823 18 8 -0.005401778 0.000350750 -0.001207834 19 8 -0.005401761 -0.000350809 -0.001208044 20 6 -0.009009332 -0.000844965 0.009929786 21 1 -0.000280169 0.001221529 0.000102534 22 6 -0.009009723 0.000844975 0.009930052 23 1 -0.000280194 -0.001221538 0.000102541 ------------------------------------------------------------------- Cartesian Forces: Max 0.015769123 RMS 0.004098688 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 = 0.000006124 at pt 28 Maximum DWI gradient std dev = 0.005674527 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86465 # 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 -2.043675 -0.670491 -0.702287 2 6 0 -2.043671 0.670509 -0.702277 3 6 0 -0.847033 1.295365 -0.006508 4 6 0 -0.847045 -1.295360 -0.006515 5 1 0 -2.778317 -1.309353 -1.167092 6 1 0 -2.778312 1.309381 -1.167072 7 1 0 -0.885043 2.401485 -0.013040 8 1 0 -0.885059 -2.401479 -0.013054 9 6 0 -0.725603 -0.770619 1.446958 10 1 0 -1.539510 -1.167386 2.075042 11 1 0 0.218518 -1.159020 1.876646 12 6 0 -0.725563 0.770615 1.446959 13 1 0 0.218599 1.158966 1.876606 14 1 0 -1.539417 1.167427 2.075082 15 6 0 2.306649 -0.000008 0.362926 16 1 0 3.346305 -0.000012 0.003930 17 1 0 2.185866 -0.000008 1.455308 18 8 0 1.656920 -1.158690 -0.190267 19 8 0 1.656929 1.158680 -0.190267 20 6 0 0.402466 -0.779553 -0.808002 21 1 0 0.455622 -1.243027 -1.810619 22 6 0 0.402472 0.779554 -0.808002 23 1 0 0.455630 1.243030 -1.810618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341001 0.000000 3 C 2.404299 1.518711 0.000000 4 C 1.518711 2.404296 2.590725 0.000000 5 H 1.078836 2.162317 3.444034 2.253208 0.000000 6 H 2.162316 1.078836 2.253208 3.444032 2.618734 7 H 3.354777 2.194025 1.106792 3.697046 4.322805 8 H 2.194027 3.354777 3.697046 1.106792 2.471633 9 C 2.523211 2.904026 2.528952 1.550059 3.367065 10 H 2.866120 3.368314 3.298108 2.197445 3.473648 11 H 3.465122 3.887869 3.271953 2.168019 4.274103 12 C 2.904043 2.523222 1.550059 2.528951 3.920884 13 H 3.887864 3.465126 2.168016 3.271919 4.933376 14 H 3.368382 2.866169 2.197448 3.298142 4.263919 15 C 4.528746 4.528746 3.429313 3.429316 5.469206 16 H 5.477240 5.477241 4.388872 4.388874 6.371551 17 H 4.795183 4.795180 3.607406 3.607410 5.764935 18 O 3.767612 4.159627 3.510831 2.514415 4.544030 19 O 4.159628 3.767613 2.514414 3.510835 5.168828 20 C 2.450852 2.845601 2.551260 1.571533 3.244536 21 H 2.793328 3.337141 3.375673 2.225864 3.298012 22 C 2.845600 2.450854 1.571534 2.551263 3.822290 23 H 3.337137 2.793332 2.225867 3.375673 4.169796 6 7 8 9 10 6 H 0.000000 7 H 2.471629 0.000000 8 H 4.322806 4.802965 0.000000 9 C 3.920863 3.495606 2.194714 0.000000 10 H 4.263837 4.186318 2.512258 1.101979 0.000000 11 H 4.933378 4.179230 2.516457 1.107633 1.769207 12 C 3.367077 2.194714 3.495606 1.541234 2.193820 13 H 4.274117 2.516475 4.179192 2.190756 2.922711 14 H 3.473697 2.512242 4.186358 2.193822 2.334813 15 C 5.469207 4.011910 4.011910 3.311121 4.368873 16 H 6.371553 4.865365 4.865364 4.388234 5.433549 17 H 5.764932 4.165777 4.165781 3.011738 3.952881 18 O 5.168830 4.378108 2.835064 2.916766 3.917763 19 O 4.544032 2.835065 4.378110 3.475509 4.556252 20 C 3.822293 3.522591 2.218176 2.521402 3.497660 21 H 4.169804 4.279152 2.524020 3.497181 4.368597 22 C 3.244539 2.218179 3.522592 2.959804 3.984196 23 H 3.298020 2.524026 4.279151 4.007730 4.988892 11 12 13 14 15 11 H 0.000000 12 C 2.190756 0.000000 13 H 2.317986 1.107635 0.000000 14 H 2.922681 1.101978 1.769204 0.000000 15 C 2.827535 3.311087 2.827437 4.368822 0.000000 16 H 3.825365 4.388200 3.825270 5.433494 1.099892 17 H 2.321916 3.011702 2.321821 3.952816 1.099039 18 O 2.518160 3.475478 3.422318 4.556226 1.438998 19 O 3.422410 2.916740 2.518086 3.917717 1.438998 20 C 2.717567 2.959784 3.316441 3.984195 2.367420 21 H 3.695836 4.007714 4.406970 4.988902 3.113792 22 C 3.316512 2.521387 2.717514 3.497649 2.367421 23 H 4.407039 3.497171 3.695791 4.368592 3.113794 16 17 18 19 20 16 H 0.000000 17 H 1.858256 0.000000 18 O 2.057734 2.080924 0.000000 19 O 2.057734 2.080925 2.317370 0.000000 20 C 3.151683 2.985093 1.448791 2.389984 0.000000 21 H 3.632317 3.899375 2.018854 3.136380 1.105837 22 C 3.151684 2.985094 2.389985 1.448792 1.559108 23 H 3.632319 3.899376 3.136382 2.018855 2.258076 21 22 23 21 H 0.000000 22 C 2.258075 0.000000 23 H 2.486057 1.105836 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): 1.9882737 1.1700127 1.0735523 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 388.3867913726 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.chk" B after Tr= -0.000777 0.000000 0.000347 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) = -0.112019194283 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=3.18D-08 Max=2.28D-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 0.002979861 -0.000139616 0.002442921 2 6 0.002980325 0.000139824 0.002442718 3 6 0.007491554 0.000609321 -0.003136894 4 6 0.007490939 -0.000609523 -0.003136831 5 1 -0.000340628 -0.000034462 0.001712968 6 1 -0.000340548 0.000034499 0.001712933 7 1 0.000732047 0.000083703 -0.000313103 8 1 0.000731958 -0.000083716 -0.000313090 9 6 -0.001078663 -0.000199866 -0.002095984 10 1 -0.000827299 0.000121785 -0.001224297 11 1 -0.000730544 -0.000130795 0.000758294 12 6 -0.001080017 0.000199989 -0.002095375 13 1 -0.000730802 0.000130939 0.000758573 14 1 -0.000827659 -0.000121919 -0.001224428 15 6 -0.003578342 0.000000068 -0.001015029 16 1 -0.000330701 0.000000004 -0.000181173 17 1 -0.000239963 0.000000007 -0.000079837 18 8 -0.003728412 -0.000253515 -0.000496410 19 8 -0.003728373 0.000253466 -0.000496604 20 6 -0.002290281 0.000380721 0.003046000 21 1 -0.000132063 0.000653463 -0.000055720 22 6 -0.002290311 -0.000380900 0.003046087 23 1 -0.000132078 -0.000653476 -0.000055720 ------------------------------------------------------------------- Cartesian Forces: Max 0.007491554 RMS 0.001942361 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 = 0.000004007 at pt 33 Maximum DWI gradient std dev = 0.012341706 at pt 37 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25547 NET REACTION COORDINATE UP TO THIS POINT = 4.12012 # 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 -2.037206 -0.670675 -0.694498 2 6 0 -2.037202 0.670693 -0.694489 3 6 0 -0.833748 1.298258 -0.011638 4 6 0 -0.833761 -1.298253 -0.011645 5 1 0 -2.788775 -1.310548 -1.129519 6 1 0 -2.788768 1.310577 -1.129500 7 1 0 -0.867671 2.404884 -0.019898 8 1 0 -0.867690 -2.404879 -0.019912 9 6 0 -0.729681 -0.771120 1.442533 10 1 0 -1.562714 -1.163842 2.049148 11 1 0 0.200996 -1.162715 1.895384 12 6 0 -0.729644 0.771116 1.442535 13 1 0 0.201070 1.162665 1.895351 14 1 0 -1.562633 1.163878 2.049184 15 6 0 2.299389 -0.000008 0.361472 16 1 0 3.338686 -0.000012 0.001260 17 1 0 2.178529 -0.000008 1.453814 18 8 0 1.651676 -1.159656 -0.190593 19 8 0 1.651686 1.159646 -0.190593 20 6 0 0.400963 -0.778805 -0.806502 21 1 0 0.454620 -1.231820 -1.815096 22 6 0 0.400969 0.778806 -0.806503 23 1 0 0.454628 1.231822 -1.815095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341368 0.000000 3 C 2.406513 1.519350 0.000000 4 C 1.519350 2.406511 2.596511 0.000000 5 H 1.078674 2.163200 3.446398 2.252082 0.000000 6 H 2.163199 1.078674 2.252081 3.446396 2.621126 7 H 3.358863 2.197793 1.107177 3.703302 4.327394 8 H 2.197794 3.358862 3.703302 1.107177 2.473733 9 C 2.507312 2.890554 2.531357 1.550270 3.338608 10 H 2.827711 3.334397 3.292441 2.190047 3.410084 11 H 3.458199 3.883086 3.280826 2.173902 4.255657 12 C 2.890570 2.507322 1.550269 2.531357 3.897283 13 H 3.883083 3.458203 2.173900 3.280797 4.919939 14 H 3.334456 2.827754 2.190050 3.292470 4.210744 15 C 4.513416 4.513415 3.411928 3.411932 5.461683 16 H 5.462059 5.462059 4.369769 4.369772 6.367255 17 H 4.778856 4.778853 3.592611 3.592617 5.750238 18 O 3.755113 4.148724 3.500100 2.495722 4.541140 19 O 4.148725 3.755113 2.495720 3.500105 5.167314 20 C 2.443135 2.838704 2.543721 1.557616 3.249849 21 H 2.789233 3.329339 3.363578 2.217380 3.315995 22 C 2.838703 2.443136 1.557616 2.543723 3.826775 23 H 3.329335 2.789236 2.217383 3.363578 4.177718 6 7 8 9 10 6 H 0.000000 7 H 2.473730 0.000000 8 H 4.327394 4.809763 0.000000 9 C 3.897263 3.499250 2.197035 0.000000 10 H 4.210672 4.183281 2.510825 1.102795 0.000000 11 H 4.919937 4.187854 2.520599 1.106607 1.770401 12 C 3.338619 2.197035 3.499250 1.542236 2.192270 13 H 4.255671 2.520614 4.187822 2.193369 2.923564 14 H 3.410127 2.510811 4.183316 2.192271 2.327720 15 C 5.461682 3.994899 3.994902 3.307351 4.372483 16 H 6.367256 4.845350 4.845351 4.384460 5.438021 17 H 5.750233 4.151466 4.151472 3.008725 3.963059 18 O 5.167315 4.368317 2.815478 2.913575 3.917750 19 O 4.541140 2.815478 4.368320 3.473595 4.554932 20 C 3.826778 3.516256 2.207333 2.517256 3.486979 21 H 4.177726 4.265772 2.519376 3.496708 4.359661 22 C 3.249851 2.207335 3.516257 2.956146 3.972993 23 H 3.316000 2.519381 4.265771 4.003312 4.974058 11 12 13 14 15 11 H 0.000000 12 C 2.193369 0.000000 13 H 2.325381 1.106608 0.000000 14 H 2.923539 1.102795 1.770400 0.000000 15 C 2.847460 3.307321 2.847374 4.372439 0.000000 16 H 3.845086 4.384430 3.845002 5.437975 1.099951 17 H 2.336132 3.008692 2.336046 3.963003 1.099008 18 O 2.540823 3.473568 3.442179 4.554909 1.438434 19 O 3.442261 2.913553 2.540759 3.917712 1.438434 20 C 2.736341 2.956129 3.333059 3.972993 2.361082 21 H 3.719780 4.003299 4.423265 4.974068 3.107729 22 C 3.333119 2.517244 2.736297 3.486970 2.361083 23 H 4.423324 3.496699 3.719743 4.359658 3.107731 16 17 18 19 20 16 H 0.000000 17 H 1.858999 0.000000 18 O 2.056109 2.080007 0.000000 19 O 2.056109 2.080008 2.319302 0.000000 20 C 3.144712 2.979143 1.445225 2.387728 0.000000 21 H 3.624132 3.895510 2.019198 3.129072 1.106961 22 C 3.144713 2.979144 2.387728 1.445225 1.557611 23 H 3.624135 3.895511 3.129074 2.019199 2.250058 21 22 23 21 H 0.000000 22 C 2.250057 0.000000 23 H 2.463643 1.106961 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): 1.9929262 1.1775419 1.0774526 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 388.8274705531 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.chk" B after Tr= -0.000966 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) = -0.113072308539 A.U. after 10 cycles NFock= 9 Conv=0.82D-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 0.001354318 -0.000174348 0.002465473 2 6 0.001354614 0.000174585 0.002465302 3 6 0.002630789 0.001047395 -0.000906584 4 6 0.002630521 -0.001047434 -0.000906695 5 1 -0.000023083 0.000148587 0.000820076 6 1 -0.000023041 -0.000148542 0.000820033 7 1 0.000340399 0.000082279 -0.000120117 8 1 0.000340343 -0.000082284 -0.000120120 9 6 -0.001478223 -0.000221693 -0.000925657 10 1 -0.000350154 0.000134212 -0.000571971 11 1 -0.000518698 -0.000021141 0.000306657 12 6 -0.001479453 0.000221810 -0.000925313 13 1 -0.000518995 0.000021250 0.000306815 14 1 -0.000350368 -0.000134372 -0.000572133 15 6 -0.001694955 0.000000020 -0.000131946 16 1 -0.000138900 -0.000000003 0.000000462 17 1 -0.000184126 0.000000007 -0.000015043 18 8 -0.001390947 -0.000460333 0.000030383 19 8 -0.001390862 0.000460247 0.000030202 20 6 0.000413679 0.000180312 -0.000910173 21 1 0.000031701 0.000139684 -0.000114763 22 6 0.000413746 -0.000180534 -0.000910127 23 1 0.000031696 -0.000139705 -0.000114763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002630789 RMS 0.000871848 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 = 0.000000696 at pt 31 Maximum DWI gradient std dev = 0.025678515 at pt 37 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25138 NET REACTION COORDINATE UP TO THIS POINT = 4.37150 # 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 -2.033011 -0.670911 -0.681927 2 6 0 -2.033006 0.670931 -0.681919 3 6 0 -0.823398 1.301784 -0.015766 4 6 0 -0.823411 -1.301779 -0.015773 5 1 0 -2.797733 -1.308818 -1.095900 6 1 0 -2.797723 1.308849 -1.095884 7 1 0 -0.851881 2.408521 -0.025791 8 1 0 -0.851903 -2.408515 -0.025806 9 6 0 -0.737244 -0.771718 1.438596 10 1 0 -1.585208 -1.160651 2.027744 11 1 0 0.181744 -1.164665 1.911352 12 6 0 -0.737215 0.771714 1.438599 13 1 0 0.181803 1.164624 1.911331 14 1 0 -1.585146 1.160679 2.027773 15 6 0 2.292897 -0.000008 0.362968 16 1 0 3.333668 -0.000013 0.007019 17 1 0 2.166526 -0.000007 1.454715 18 8 0 1.649087 -1.160856 -0.190780 19 8 0 1.649097 1.160845 -0.190781 20 6 0 0.403995 -0.778590 -0.813028 21 1 0 0.458615 -1.229444 -1.822596 22 6 0 0.404002 0.778589 -0.813027 23 1 0 0.458622 1.229445 -1.822595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341842 0.000000 3 C 2.407999 1.518186 0.000000 4 C 1.518185 2.407998 2.603563 0.000000 5 H 1.078471 2.162313 3.446728 2.250482 0.000000 6 H 2.162312 1.078471 2.250481 3.446727 2.617668 7 H 3.362809 2.201086 1.107149 3.710423 4.330137 8 H 2.201087 3.362808 3.710423 1.107149 2.478042 9 C 2.487125 2.873467 2.534166 1.550348 3.310251 10 H 2.789747 3.301135 3.289358 2.185455 3.354001 11 H 3.445871 3.872929 3.287471 2.177831 4.235756 12 C 2.873480 2.487132 1.550348 2.534167 3.872730 13 H 3.872929 3.445875 2.177830 3.287450 4.902957 14 H 3.301179 2.789779 2.185457 3.289380 4.162466 15 C 4.500600 4.500598 3.398440 3.398445 5.454887 16 H 5.452155 5.452154 4.356190 4.356194 6.365805 17 H 4.759355 4.759351 3.577236 3.577243 5.732581 18 O 3.746881 4.141795 3.494053 2.482687 4.540412 19 O 4.141796 3.746880 2.482685 3.494058 5.166505 20 C 2.442905 2.838534 2.543634 1.554307 3.257641 21 H 2.796656 3.334778 3.363824 2.216626 3.337392 22 C 2.838533 2.442905 1.554307 2.543637 3.832544 23 H 3.334773 2.796656 2.216628 3.363823 4.192220 6 7 8 9 10 6 H 0.000000 7 H 2.478039 0.000000 8 H 4.330137 4.817037 0.000000 9 C 3.872714 3.503069 2.199256 0.000000 10 H 4.162412 4.182555 2.512363 1.103362 0.000000 11 H 4.902954 4.193872 2.523523 1.105642 1.770786 12 C 3.310259 2.199256 3.503069 1.543432 2.190941 13 H 4.235766 2.523534 4.193849 2.194890 2.922804 14 H 3.354032 2.512353 4.182581 2.190942 2.321331 15 C 5.454885 3.980173 3.980178 3.306700 4.377016 16 H 6.365805 4.829175 4.829178 4.383750 5.442954 17 H 5.732576 4.135660 4.135669 3.004609 3.968748 18 O 5.166505 4.361481 2.799789 2.915625 3.922055 19 O 4.540410 2.799787 4.361485 3.476247 4.557623 20 C 3.832546 3.514917 2.203101 2.524338 3.488966 21 H 4.192228 4.263883 2.517165 3.503564 4.359709 22 C 3.257641 2.203102 3.514918 2.962381 3.973360 23 H 3.337394 2.517169 4.263881 4.008754 4.971409 11 12 13 14 15 11 H 0.000000 12 C 2.194890 0.000000 13 H 2.329288 1.105643 0.000000 14 H 2.922786 1.103362 1.770785 0.000000 15 C 2.865464 3.306677 2.865400 4.376984 0.000000 16 H 3.862321 4.383728 3.862258 5.442920 1.099956 17 H 2.346125 3.004583 2.346058 3.968706 1.099036 18 O 2.563605 3.476225 3.461163 4.557605 1.438296 19 O 3.461226 2.915611 2.563561 3.922029 1.438297 20 C 2.760560 2.962368 3.353741 3.973361 2.357351 21 H 3.744759 4.008745 4.444142 4.971417 3.106895 22 C 3.353785 2.524330 2.760530 3.488961 2.357351 23 H 4.444185 3.503559 3.744734 4.359707 3.106896 16 17 18 19 20 16 H 0.000000 17 H 1.859582 0.000000 18 O 2.055358 2.079174 0.000000 19 O 2.055358 2.079175 2.321701 0.000000 20 C 3.140325 2.975795 1.443458 2.387232 0.000000 21 H 3.622834 3.894771 2.021076 3.129465 1.107015 22 C 3.140325 2.975795 2.387232 1.443458 1.557179 23 H 3.622836 3.894772 3.129467 2.021077 2.248202 21 22 23 21 H 0.000000 22 C 2.248201 0.000000 23 H 2.458889 1.107014 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): 1.9944444 1.1819325 1.0791152 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 389.0026493463 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.chk" B after Tr= -0.000895 0.000000 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) = -0.113524572168 A.U. after 10 cycles NFock= 9 Conv=0.48D-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 0.000068658 -0.000079166 0.001136541 2 6 0.000068763 0.000079361 0.001136394 3 6 0.000747347 0.000188030 -0.000373111 4 6 0.000747262 -0.000187983 -0.000373200 5 1 0.000024450 0.000079973 0.000305639 6 1 0.000024453 -0.000079935 0.000305603 7 1 0.000100161 0.000001194 -0.000040236 8 1 0.000100133 -0.000001200 -0.000040245 9 6 -0.000684543 -0.000096406 -0.000245562 10 1 -0.000056734 0.000044323 -0.000201253 11 1 -0.000236367 0.000021286 0.000056484 12 6 -0.000685442 0.000096505 -0.000245399 13 1 -0.000236653 -0.000021238 0.000056546 14 1 -0.000056804 -0.000044468 -0.000201420 15 6 -0.000544292 -0.000000030 0.000397079 16 1 -0.000026663 -0.000000007 0.000106171 17 1 -0.000125448 0.000000003 0.000017280 18 8 -0.000013360 -0.000058563 -0.000134856 19 8 -0.000013262 0.000058436 -0.000134993 20 6 0.000355776 0.000022203 -0.000711665 21 1 0.000043391 -0.000001816 -0.000052093 22 6 0.000355790 -0.000022309 -0.000711615 23 1 0.000043385 0.000001808 -0.000052091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136541 RMS 0.000327159 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 = 0.038416574 at pt 37 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25376 NET REACTION COORDINATE UP TO THIS POINT = 4.62525 # 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 -2.034270 -0.670999 -0.670908 2 6 0 -2.034264 0.671023 -0.670902 3 6 0 -0.817465 1.302431 -0.019420 4 6 0 -0.817479 -1.302424 -0.019428 5 1 0 -2.807556 -1.308308 -1.069205 6 1 0 -2.807543 1.308343 -1.069194 7 1 0 -0.842858 2.409213 -0.030918 8 1 0 -0.842883 -2.409206 -0.030933 9 6 0 -0.741320 -0.772024 1.435687 10 1 0 -1.596657 -1.159614 2.015360 11 1 0 0.170999 -1.165852 1.918908 12 6 0 -0.741305 0.772021 1.435691 13 1 0 0.171025 1.165829 1.918907 14 1 0 -1.596630 1.159624 2.015374 15 6 0 2.282872 -0.000009 0.375131 16 1 0 3.332009 -0.000015 0.044212 17 1 0 2.129729 -0.000008 1.463772 18 8 0 1.652377 -1.159927 -0.196197 19 8 0 1.652389 1.159914 -0.196199 20 6 0 0.407274 -0.778473 -0.819216 21 1 0 0.462265 -1.230188 -1.828267 22 6 0 0.407280 0.778472 -0.819214 23 1 0 0.462272 1.230189 -1.828264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342022 0.000000 3 C 2.408210 1.517796 0.000000 4 C 1.517796 2.408210 2.604855 0.000000 5 H 1.078320 2.162031 3.446515 2.249993 0.000000 6 H 2.162031 1.078320 2.249993 3.446515 2.616651 7 H 3.364039 2.202347 1.107133 3.711742 4.331056 8 H 2.202348 3.364039 3.711742 1.107133 2.479904 9 C 2.473797 2.862134 2.535054 1.550640 3.291112 10 H 2.765192 3.280051 3.287725 2.183546 3.317066 11 H 3.437330 3.865800 3.290380 2.180112 4.221481 12 C 2.862137 2.473799 1.550640 2.535054 3.856380 13 H 3.865800 3.437331 2.180112 3.290373 4.891024 14 H 3.280064 2.765200 2.183547 3.287731 4.131786 15 C 4.492454 4.492453 3.385869 3.385874 5.450707 16 H 5.455142 5.455141 4.349546 4.349549 6.375389 17 H 4.727153 4.727151 3.547134 3.547141 5.701263 18 O 3.749102 4.143554 3.492073 2.480271 4.546994 19 O 4.143555 3.749102 2.480270 3.492077 5.171592 20 C 2.448404 2.843262 2.543584 1.553771 3.267774 21 H 2.807999 3.344660 3.365085 2.216949 3.357679 22 C 2.843261 2.448403 1.553771 2.543585 3.840875 23 H 3.344655 2.807996 2.216949 3.365083 4.208552 6 7 8 9 10 6 H 0.000000 7 H 2.479904 0.000000 8 H 4.331056 4.818420 0.000000 9 C 3.856376 3.504499 2.200376 0.000000 10 H 4.131770 4.182344 2.513359 1.103562 0.000000 11 H 4.891023 4.196525 2.525028 1.104956 1.770297 12 C 3.291114 2.200376 3.504499 1.544046 2.190630 13 H 4.221484 2.525032 4.196518 2.195712 2.922617 14 H 3.317075 2.513356 4.182351 2.190630 2.319239 15 C 5.450705 3.967293 3.967299 3.296441 4.368728 16 H 6.375388 4.820740 4.820744 4.373124 5.433401 17 H 5.701259 4.107885 4.107895 2.973167 3.941433 18 O 5.171592 4.358012 2.795413 2.922892 3.930294 19 O 4.546993 2.795411 4.358017 3.482137 4.563716 20 C 3.840877 3.513629 2.200811 2.530592 3.492252 21 H 4.208560 4.263690 2.514737 3.508835 4.360918 22 C 3.267773 2.200811 3.513629 2.967811 3.975771 23 H 3.357676 2.514739 4.263687 4.013835 4.972303 11 12 13 14 15 11 H 0.000000 12 C 2.195712 0.000000 13 H 2.331681 1.104957 0.000000 14 H 2.922612 1.103562 1.770297 0.000000 15 C 2.863991 3.296432 2.863969 4.368717 0.000000 16 H 3.855599 4.373116 3.855579 5.433390 1.100089 17 H 2.324428 2.973156 2.324402 3.941417 1.099360 18 O 2.582283 3.482125 3.475228 4.563706 1.438523 19 O 3.475253 2.922892 2.582276 3.930290 1.438523 20 C 2.775466 2.967806 3.366518 3.975770 2.355916 21 H 3.759028 4.013832 4.457245 4.972306 3.111738 22 C 3.366532 2.530590 2.775458 3.492251 2.355915 23 H 4.457258 3.508835 3.759024 4.360918 3.111739 16 17 18 19 20 16 H 0.000000 17 H 1.860276 0.000000 18 O 2.055324 2.080571 0.000000 19 O 2.055324 2.080571 2.319840 0.000000 20 C 3.147314 2.963932 1.443586 2.386589 0.000000 21 H 3.640733 3.889897 2.021126 3.129317 1.106912 22 C 3.147314 2.963931 2.386589 1.443586 1.556946 23 H 3.640736 3.889897 3.129320 2.021126 2.248540 21 22 23 21 H 0.000000 22 C 2.248539 0.000000 23 H 2.460378 1.106912 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): 1.9962092 1.1828975 1.0794505 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 389.0506749692 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.chk" B after Tr= -0.000869 0.000000 0.000796 Rot= 1.000000 0.000000 0.000174 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) = -0.113645249706 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 -0.000037536 -0.000035581 0.000075050 2 6 -0.000037533 0.000035583 0.000075006 3 6 0.000008895 -0.000009735 -0.000025504 4 6 0.000008883 0.000009772 -0.000025567 5 1 0.000053492 0.000035491 0.000051188 6 1 0.000053474 -0.000035473 0.000051165 7 1 0.000000248 -0.000007625 -0.000000932 8 1 0.000000246 0.000007619 -0.000000936 9 6 0.000041456 -0.000018237 0.000010686 10 1 0.000028460 0.000008539 -0.000017590 11 1 -0.000028525 0.000006676 -0.000010601 12 6 0.000041221 0.000018361 0.000010764 13 1 -0.000028705 -0.000006694 -0.000010634 14 1 0.000028532 -0.000008612 -0.000017695 15 6 -0.000287341 -0.000000021 0.000319920 16 1 -0.000181609 -0.000000003 0.000129688 17 1 -0.000069891 -0.000000001 -0.000162047 18 8 0.000184767 0.000140381 -0.000151730 19 8 0.000184811 -0.000140449 -0.000151700 20 6 0.000020142 -0.000000932 -0.000068824 21 1 -0.000001820 0.000000039 -0.000005453 22 6 0.000020154 0.000000937 -0.000068805 23 1 -0.000001820 -0.000000037 -0.000005450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319920 RMS 0.000082575 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 = 0.000000230 at pt 16 Maximum DWI gradient std dev = 0.136316272 at pt 54 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.22597 NET REACTION COORDINATE UP TO THIS POINT = 4.85123 # 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 -2.034255 -0.671009 -0.667497 2 6 0 -2.034248 0.671032 -0.667493 3 6 0 -0.815588 1.302375 -0.019515 4 6 0 -0.815601 -1.302368 -0.019522 5 1 0 -2.808695 -1.308317 -1.063152 6 1 0 -2.808682 1.308350 -1.063145 7 1 0 -0.840950 2.409162 -0.030973 8 1 0 -0.840974 -2.409154 -0.030986 9 6 0 -0.737968 -0.772072 1.435611 10 1 0 -1.593431 -1.159245 2.015455 11 1 0 0.173570 -1.166819 1.919150 12 6 0 -0.737960 0.772071 1.435615 13 1 0 0.173582 1.166807 1.919156 14 1 0 -1.593419 1.159250 2.015461 15 6 0 2.267162 -0.000011 0.391996 16 1 0 3.327049 -0.000016 0.097278 17 1 0 2.076170 -0.000011 1.475012 18 8 0 1.655928 -1.157908 -0.204775 19 8 0 1.655939 1.157894 -0.204773 20 6 0 0.407231 -0.778732 -0.822438 21 1 0 0.460234 -1.230950 -1.831274 22 6 0 0.407238 0.778732 -0.822435 23 1 0 0.460243 1.230953 -1.831269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342041 0.000000 3 C 2.408168 1.517762 0.000000 4 C 1.517762 2.408168 2.604743 0.000000 5 H 1.078176 2.161975 3.446355 2.249805 0.000000 6 H 2.161975 1.078176 2.249805 3.446355 2.616666 7 H 3.364014 2.202320 1.107136 3.711633 4.330942 8 H 2.202320 3.364014 3.711633 1.107136 2.479745 9 C 2.472577 2.861108 2.535104 1.550695 3.289269 10 H 2.762414 3.277567 3.287205 2.183263 3.313142 11 H 3.436722 3.865602 3.291471 2.180661 4.219959 12 C 2.861108 2.472577 1.550695 2.535104 3.854841 13 H 3.865602 3.436722 2.180661 3.291470 4.890233 14 H 3.277567 2.762414 2.183263 3.287205 4.128395 15 C 4.480508 4.480508 3.371780 3.371781 5.439986 16 H 5.456985 5.456985 4.344111 4.344112 6.380094 17 H 4.683607 4.683606 3.506007 3.506010 5.658255 18 O 3.750817 4.144457 3.492235 2.482668 4.548878 19 O 4.144458 3.750817 2.482668 3.492236 5.172231 20 C 2.448768 2.843702 2.543812 1.553765 3.268116 21 H 2.808983 3.345797 3.365698 2.217047 3.358853 22 C 2.843702 2.448767 1.553765 2.543812 3.841346 23 H 3.345795 2.808981 2.217047 3.365697 4.209971 6 7 8 9 10 6 H 0.000000 7 H 2.479745 0.000000 8 H 4.330942 4.818315 0.000000 9 C 3.854841 3.504529 2.200353 0.000000 10 H 4.128394 4.181820 2.513242 1.103602 0.000000 11 H 4.890232 4.197603 2.525020 1.104779 1.769640 12 C 3.289269 2.200353 3.504529 1.544144 2.190440 13 H 4.219959 2.525020 4.197603 2.196358 2.922691 14 H 3.313142 2.513242 4.181821 2.190440 2.318495 15 C 5.439985 3.955171 3.955173 3.273533 4.345529 16 H 6.380094 4.815891 4.815892 4.348744 5.406879 17 H 5.658253 4.072063 4.072067 2.918391 3.886113 18 O 5.172231 4.357591 2.798274 2.927537 3.935449 19 O 4.548877 2.798273 4.357592 3.485172 4.566941 20 C 3.841347 3.513835 2.200611 2.531860 3.493004 21 H 4.209973 4.264337 2.514427 3.509814 4.361193 22 C 3.268116 2.200611 3.513835 2.969051 3.976437 23 H 3.358851 2.514428 4.264336 4.015013 4.972717 11 12 13 14 15 11 H 0.000000 12 C 2.196358 0.000000 13 H 2.333626 1.104779 0.000000 14 H 2.922691 1.103602 1.769640 0.000000 15 C 2.841966 3.273532 2.841964 4.345528 0.000000 16 H 3.824275 4.348743 3.824273 5.406878 1.100099 17 H 2.275651 2.918389 2.275647 3.886111 1.099728 18 O 2.590082 3.485169 3.480335 4.566938 1.438913 19 O 3.480339 2.927539 2.590084 3.935450 1.438913 20 C 2.778761 2.969050 3.369874 3.976437 2.353848 21 H 3.761910 4.015013 4.460620 4.972717 3.118194 22 C 3.369875 2.531860 2.778762 3.493004 2.353848 23 H 4.460621 3.509815 3.761911 4.361193 3.118194 16 17 18 19 20 16 H 0.000000 17 H 1.860873 0.000000 18 O 2.055383 2.083030 0.000000 19 O 2.055382 2.083030 2.315802 0.000000 20 C 3.158736 2.944493 1.443789 2.385645 0.000000 21 H 3.667852 3.880462 2.020029 3.127586 1.106824 22 C 3.158736 2.944493 2.385645 1.443789 1.557464 23 H 3.667854 3.880462 3.127587 2.020029 2.249307 21 22 23 21 H 0.000000 22 C 2.249307 0.000000 23 H 2.461903 1.106824 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): 1.9947714 1.1846616 1.0819677 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 389.1598830399 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: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_TS_pm6_llt15_IRC.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) = -0.113670894132 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=2.33D-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 0.000001119 -0.000001246 0.000009376 2 6 0.000001116 0.000001236 0.000009370 3 6 0.000006834 -0.000000089 -0.000002012 4 6 0.000006844 0.000000093 -0.000002006 5 1 0.000002113 0.000001222 0.000002401 6 1 0.000002110 -0.000001221 0.000002399 7 1 0.000000005 -0.000000548 -0.000000003 8 1 0.000000007 0.000000548 -0.000000001 9 6 -0.000005080 -0.000003570 0.000000289 10 1 0.000000735 0.000000229 0.000000016 11 1 0.000005822 -0.000000148 0.000001664 12 6 -0.000005076 0.000003583 0.000000293 13 1 0.000005813 0.000000147 0.000001659 14 1 0.000000735 -0.000000230 0.000000016 15 6 -0.000006234 -0.000000027 -0.000018373 16 1 -0.000366476 -0.000000002 0.000086635 17 1 0.000034173 -0.000000011 -0.000361840 18 8 0.000132072 0.000210587 0.000148374 19 8 0.000132053 -0.000210557 0.000148377 20 6 0.000029196 -0.000007868 -0.000013326 21 1 -0.000003538 0.000003702 0.000000002 22 6 0.000029190 0.000007870 -0.000013314 23 1 -0.000003533 -0.000003699 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366476 RMS 0.000080269 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 = 0.000000689 at pt 23 Maximum DWI gradient std dev = 0.549101015 at pt 271 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25327 NET REACTION COORDINATE UP TO THIS POINT = 5.10450 # 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 -5.10450 2 -0.10821 -4.85123 3 -0.10809 -4.62525 4 -0.10763 -4.37150 5 -0.10658 -4.12012 6 -0.10440 -3.86465 7 -0.10075 -3.60745 8 -0.09567 -3.34988 9 -0.08933 -3.09223 10 -0.08195 -2.83455 11 -0.07377 -2.57686 12 -0.06498 -2.31916 13 -0.05579 -2.06147 14 -0.04640 -1.80378 15 -0.03699 -1.54610 16 -0.02781 -1.28842 17 -0.01914 -1.03075 18 -0.01141 -0.77308 19 -0.00520 -0.51540 20 -0.00127 -0.25773 21 0.00000 0.00000 22 -0.00101 0.25763 23 -0.00345 0.51523 24 -0.00663 0.77284 25 -0.01011 1.03047 26 -0.01364 1.28811 27 -0.01710 1.54576 28 -0.02040 1.80343 29 -0.02350 2.06111 30 -0.02639 2.31880 31 -0.02907 2.57649 32 -0.03152 2.83419 33 -0.03377 3.09189 34 -0.03581 3.34960 35 -0.03766 3.60730 36 -0.03934 3.86500 37 -0.04084 4.12270 38 -0.04220 4.38040 39 -0.04341 4.63809 40 -0.04450 4.89577 41 -0.04547 5.15346 42 -0.04633 5.41113 43 -0.04710 5.66881 44 -0.04778 5.92648 45 -0.04839 6.18415 46 -0.04893 6.44182 47 -0.04941 6.69949 48 -0.04983 6.95716 49 -0.05020 7.21484 50 -0.05053 7.47251 51 -0.05083 7.73018 52 -0.05109 7.98785 53 -0.05132 8.24551 54 -0.05152 8.50317 55 -0.05171 8.76081 56 -0.05187 9.01845 57 -0.05202 9.27608 58 -0.05215 9.53372 59 -0.05227 9.79136 60 -0.05238 10.04901 61 -0.05248 10.30667 62 -0.05257 10.56435 63 -0.05266 10.82204 64 -0.05273 11.07975 65 -0.05281 11.33747 66 -0.05287 11.59520 67 -0.05293 11.85293 68 -0.05299 12.11065 69 -0.05304 12.36838 70 -0.05308 12.62609 71 -0.05312 12.88381 -------------------------------------------------------------------------- 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 -2.034255 -0.671009 -0.667497 2 6 0 -2.034248 0.671032 -0.667493 3 6 0 -0.815588 1.302375 -0.019515 4 6 0 -0.815601 -1.302368 -0.019522 5 1 0 -2.808695 -1.308317 -1.063152 6 1 0 -2.808682 1.308350 -1.063145 7 1 0 -0.840950 2.409162 -0.030973 8 1 0 -0.840974 -2.409154 -0.030986 9 6 0 -0.737968 -0.772072 1.435611 10 1 0 -1.593431 -1.159245 2.015455 11 1 0 0.173570 -1.166819 1.919150 12 6 0 -0.737960 0.772071 1.435615 13 1 0 0.173582 1.166807 1.919156 14 1 0 -1.593419 1.159250 2.015461 15 6 0 2.267162 -0.000011 0.391996 16 1 0 3.327049 -0.000016 0.097278 17 1 0 2.076170 -0.000011 1.475012 18 8 0 1.655928 -1.157908 -0.204775 19 8 0 1.655939 1.157894 -0.204773 20 6 0 0.407231 -0.778732 -0.822438 21 1 0 0.460234 -1.230950 -1.831274 22 6 0 0.407238 0.778732 -0.822435 23 1 0 0.460243 1.230953 -1.831269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342041 0.000000 3 C 2.408168 1.517762 0.000000 4 C 1.517762 2.408168 2.604743 0.000000 5 H 1.078176 2.161975 3.446355 2.249805 0.000000 6 H 2.161975 1.078176 2.249805 3.446355 2.616666 7 H 3.364014 2.202320 1.107136 3.711633 4.330942 8 H 2.202320 3.364014 3.711633 1.107136 2.479745 9 C 2.472577 2.861108 2.535104 1.550695 3.289269 10 H 2.762414 3.277567 3.287205 2.183263 3.313142 11 H 3.436722 3.865602 3.291471 2.180661 4.219959 12 C 2.861108 2.472577 1.550695 2.535104 3.854841 13 H 3.865602 3.436722 2.180661 3.291470 4.890233 14 H 3.277567 2.762414 2.183263 3.287205 4.128395 15 C 4.480508 4.480508 3.371780 3.371781 5.439986 16 H 5.456985 5.456985 4.344111 4.344112 6.380094 17 H 4.683607 4.683606 3.506007 3.506010 5.658255 18 O 3.750817 4.144457 3.492235 2.482668 4.548878 19 O 4.144458 3.750817 2.482668 3.492236 5.172231 20 C 2.448768 2.843702 2.543812 1.553765 3.268116 21 H 2.808983 3.345797 3.365698 2.217047 3.358853 22 C 2.843702 2.448767 1.553765 2.543812 3.841346 23 H 3.345795 2.808981 2.217047 3.365697 4.209971 6 7 8 9 10 6 H 0.000000 7 H 2.479745 0.000000 8 H 4.330942 4.818315 0.000000 9 C 3.854841 3.504529 2.200353 0.000000 10 H 4.128394 4.181820 2.513242 1.103602 0.000000 11 H 4.890232 4.197603 2.525020 1.104779 1.769640 12 C 3.289269 2.200353 3.504529 1.544144 2.190440 13 H 4.219959 2.525020 4.197603 2.196358 2.922691 14 H 3.313142 2.513242 4.181821 2.190440 2.318495 15 C 5.439985 3.955171 3.955173 3.273533 4.345529 16 H 6.380094 4.815891 4.815892 4.348744 5.406879 17 H 5.658253 4.072063 4.072067 2.918391 3.886113 18 O 5.172231 4.357591 2.798274 2.927537 3.935449 19 O 4.548877 2.798273 4.357592 3.485172 4.566941 20 C 3.841347 3.513835 2.200611 2.531860 3.493004 21 H 4.209973 4.264337 2.514427 3.509814 4.361193 22 C 3.268116 2.200611 3.513835 2.969051 3.976437 23 H 3.358851 2.514428 4.264336 4.015013 4.972717 11 12 13 14 15 11 H 0.000000 12 C 2.196358 0.000000 13 H 2.333626 1.104779 0.000000 14 H 2.922691 1.103602 1.769640 0.000000 15 C 2.841966 3.273532 2.841964 4.345528 0.000000 16 H 3.824275 4.348743 3.824273 5.406878 1.100099 17 H 2.275651 2.918389 2.275647 3.886111 1.099728 18 O 2.590082 3.485169 3.480335 4.566938 1.438913 19 O 3.480339 2.927539 2.590084 3.935450 1.438913 20 C 2.778761 2.969050 3.369874 3.976437 2.353848 21 H 3.761910 4.015013 4.460620 4.972717 3.118194 22 C 3.369875 2.531860 2.778762 3.493004 2.353848 23 H 4.460621 3.509815 3.761911 4.361193 3.118194 16 17 18 19 20 16 H 0.000000 17 H 1.860873 0.000000 18 O 2.055383 2.083030 0.000000 19 O 2.055382 2.083030 2.315802 0.000000 20 C 3.158736 2.944493 1.443789 2.385645 0.000000 21 H 3.667852 3.880462 2.020029 3.127586 1.106824 22 C 3.158736 2.944493 2.385645 1.443789 1.557464 23 H 3.667854 3.880462 3.127587 2.020029 2.249307 21 22 23 21 H 0.000000 22 C 2.249307 0.000000 23 H 2.461903 1.106824 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): 1.9947714 1.1846616 1.0819677 ********************************************************************** 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 -0.64958 -0.63607 -0.61515 -0.56582 Alpha occ. eigenvalues -- -0.56238 -0.55611 -0.51821 -0.51799 -0.50278 Alpha occ. eigenvalues -- -0.49213 -0.48780 -0.47040 -0.46946 -0.43643 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 0.15873 -0.30148 0.02470 -0.05300 -0.18337 2 1PX 0.06538 -0.07807 0.01571 -0.02004 -0.07428 3 1PY 0.03798 -0.07248 -0.01996 -0.01588 0.13851 4 1PZ 0.02969 -0.04433 0.00597 0.04614 -0.03822 5 2 C 1S 0.15873 -0.30148 -0.02470 -0.05300 0.18337 6 1PX 0.06538 -0.07807 -0.01571 -0.02004 0.07428 7 1PY -0.03798 0.07248 -0.01996 0.01588 0.13851 8 1PZ 0.02969 -0.04433 -0.00597 0.04614 0.03822 9 3 C 1S 0.22618 -0.27804 -0.10809 0.00089 0.43371 10 1PX 0.03598 0.04889 -0.04228 -0.05567 -0.00442 11 1PY -0.07653 0.08330 -0.00675 -0.00026 0.02853 12 1PZ -0.00615 0.00165 0.00751 0.16215 -0.00339 13 4 C 1S 0.22618 -0.27804 0.10809 0.00089 -0.43371 14 1PX 0.03598 0.04889 0.04228 -0.05567 0.00442 15 1PY 0.07653 -0.08330 -0.00675 0.00026 0.02853 16 1PZ -0.00615 0.00165 -0.00751 0.16215 0.00339 17 5 H 1S 0.04029 -0.08884 0.01122 -0.02120 -0.09241 18 6 H 1S 0.04029 -0.08884 -0.01122 -0.02120 0.09241 19 7 H 1S 0.06974 -0.08768 -0.05275 0.00072 0.20925 20 8 H 1S 0.06974 -0.08768 0.05275 0.00072 -0.20925 21 9 C 1S 0.17757 -0.22203 0.04503 0.36671 -0.20642 22 1PX 0.01246 0.02468 0.00856 -0.00692 0.00654 23 1PY 0.03041 -0.03665 -0.02681 0.07176 0.12067 24 1PZ -0.06253 0.06982 -0.02119 0.04211 0.07932 25 10 H 1S 0.05881 -0.08883 0.01681 0.16872 -0.09727 26 11 H 1S 0.07575 -0.06720 0.02817 0.16542 -0.09407 27 12 C 1S 0.17757 -0.22203 -0.04503 0.36671 0.20642 28 1PX 0.01246 0.02468 -0.00856 -0.00692 -0.00654 29 1PY -0.03041 0.03665 -0.02681 -0.07176 0.12067 30 1PZ -0.06253 0.06982 0.02119 0.04211 -0.07932 31 13 H 1S 0.07575 -0.06720 -0.02817 0.16542 0.09407 32 14 H 1S 0.05881 -0.08883 -0.01681 0.16872 0.09727 33 15 C 1S 0.26310 0.27565 0.00000 0.31768 0.00000 34 1PX -0.12969 -0.07869 0.00000 0.02898 0.00000 35 1PY 0.00000 0.00000 -0.25335 0.00000 -0.12554 36 1PZ -0.08867 -0.08939 0.00000 0.03558 0.00000 37 16 H 1S 0.07361 0.09702 0.00000 0.14699 0.00000 38 17 H 1S 0.09576 0.08291 0.00000 0.16471 0.00000 39 18 O 1S 0.36497 0.34138 0.60491 0.01338 0.18657 40 1PX -0.08418 0.02026 -0.07588 0.16347 0.08790 41 1PY 0.16355 0.13490 0.08044 0.05594 0.04193 42 1PZ -0.00461 0.01663 -0.00719 0.13552 0.03697 43 19 O 1S 0.36497 0.34138 -0.60491 0.01338 -0.18657 44 1PX -0.08418 0.02026 0.07588 0.16347 -0.08790 45 1PY -0.16355 -0.13490 0.08044 -0.05595 0.04193 46 1PZ -0.00461 0.01663 0.00719 0.13552 -0.03697 47 20 C 1S 0.33314 -0.04953 0.18546 -0.33073 -0.17850 48 1PX 0.05246 0.18255 0.11051 -0.01035 0.11470 49 1PY 0.06842 -0.00081 -0.10313 -0.04507 0.10160 50 1PZ 0.08370 0.00941 0.07047 0.06382 -0.02528 51 21 H 1S 0.10452 -0.02304 0.07340 -0.16558 -0.08715 52 22 C 1S 0.33315 -0.04953 -0.18546 -0.33073 0.17850 53 1PX 0.05246 0.18255 -0.11051 -0.01034 -0.11470 54 1PY -0.06842 0.00081 -0.10313 0.04507 0.10160 55 1PZ 0.08370 0.00941 -0.07047 0.06382 0.02528 56 23 H 1S 0.10452 -0.02304 -0.07340 -0.16558 0.08715 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 -0.06949 -0.11524 0.31714 2 1PX -0.04506 0.09076 0.00667 0.15118 -0.00204 3 1PY 0.14778 -0.06983 0.05097 -0.16634 -0.22808 4 1PZ -0.03107 0.00340 -0.03037 0.08391 -0.01674 5 2 C 1S 0.43780 -0.16341 0.06949 -0.11524 -0.31714 6 1PX -0.04506 0.09076 -0.00666 0.15119 0.00204 7 1PY -0.14778 0.06983 0.05097 0.16634 -0.22808 8 1PZ -0.03107 0.00340 0.03037 0.08391 0.01674 9 3 C 1S -0.02403 0.07921 0.05792 0.34801 -0.07222 10 1PX -0.14584 0.08116 -0.13479 -0.00743 0.17889 11 1PY -0.02459 -0.01649 0.00836 0.12770 -0.00443 12 1PZ -0.09409 -0.06659 0.16574 -0.01005 0.19441 13 4 C 1S -0.02403 0.07921 -0.05792 0.34801 0.07222 14 1PX -0.14584 0.08116 0.13479 -0.00743 -0.17889 15 1PY 0.02459 0.01648 0.00836 -0.12769 -0.00443 16 1PZ -0.09409 -0.06659 -0.16574 -0.01005 -0.19441 17 5 H 1S 0.18195 -0.09065 -0.04593 -0.07541 0.23269 18 6 H 1S 0.18195 -0.09065 0.04593 -0.07541 -0.23269 19 7 H 1S -0.02112 0.02358 0.03252 0.23070 -0.03819 20 8 H 1S -0.02111 0.02358 -0.03252 0.23070 0.03819 21 9 C 1S -0.25217 -0.09761 -0.24781 -0.15299 -0.28975 22 1PX -0.03785 0.03900 0.02407 -0.00764 -0.03653 23 1PY -0.04215 -0.02412 0.13490 -0.13142 0.15406 24 1PZ -0.02704 -0.04382 -0.00670 -0.17895 -0.04919 25 10 H 1S -0.09906 -0.07006 -0.15131 -0.09541 -0.16061 26 11 H 1S -0.12552 -0.02608 -0.13003 -0.09072 -0.19224 27 12 C 1S -0.25217 -0.09761 0.24781 -0.15299 0.28975 28 1PX -0.03785 0.03900 -0.02407 -0.00764 0.03653 29 1PY 0.04215 0.02412 0.13490 0.13142 0.15406 30 1PZ -0.02704 -0.04382 0.00670 -0.17895 0.04919 31 13 H 1S -0.12552 -0.02608 0.13003 -0.09072 0.19224 32 14 H 1S -0.09907 -0.07006 0.15131 -0.09541 0.16061 33 15 C 1S 0.27676 0.44182 0.00000 -0.02445 0.00000 34 1PX 0.03414 0.10514 0.00000 0.00025 0.00000 35 1PY 0.00000 0.00000 0.23118 0.00000 -0.10944 36 1PZ -0.01527 0.10269 0.00000 0.01024 0.00000 37 16 H 1S 0.13891 0.23847 0.00000 -0.01210 0.00000 38 17 H 1S 0.10123 0.24156 0.00000 -0.01305 0.00000 39 18 O 1S 0.04614 -0.34391 -0.09139 0.15496 0.04727 40 1PX 0.14811 0.10502 -0.25448 0.03306 0.13142 41 1PY 0.06857 0.14257 -0.05819 -0.09970 0.02593 42 1PZ 0.08195 0.10000 -0.18585 0.07739 0.06375 43 19 O 1S 0.04614 -0.34391 0.09139 0.15496 -0.04727 44 1PX 0.14811 0.10501 0.25448 0.03306 -0.13142 45 1PY -0.06857 -0.14257 -0.05820 0.09970 0.02594 46 1PZ 0.08195 0.10000 0.18585 0.07739 -0.06375 47 20 C 1S -0.17500 0.18923 0.32451 -0.15594 -0.07241 48 1PX -0.02749 -0.16124 0.03824 -0.10906 -0.06199 49 1PY -0.00639 0.13140 -0.16949 -0.18624 0.03770 50 1PZ -0.01803 -0.05688 -0.05040 0.14029 -0.02898 51 21 H 1S -0.06741 0.08216 0.20868 -0.10224 -0.02662 52 22 C 1S -0.17500 0.18923 -0.32451 -0.15594 0.07241 53 1PX -0.02749 -0.16124 -0.03824 -0.10906 0.06199 54 1PY 0.00639 -0.13140 -0.16949 0.18624 0.03770 55 1PZ -0.01803 -0.05688 0.05040 0.14030 0.02898 56 23 H 1S -0.06741 0.08216 -0.20868 -0.10224 0.02662 11 12 13 14 15 O O O O O Eigenvalues -- -0.66497 -0.64958 -0.63607 -0.61515 -0.56582 1 1 C 1S -0.00680 0.06061 0.21983 0.00940 0.00156 2 1PX 0.06224 -0.23426 -0.14233 -0.13380 0.07537 3 1PY 0.15225 -0.06095 -0.15228 -0.17702 0.03463 4 1PZ 0.03646 -0.16485 -0.04996 0.02135 0.17373 5 2 C 1S -0.00680 0.06061 -0.21983 0.00940 0.00156 6 1PX 0.06224 -0.23426 0.14232 -0.13380 0.07537 7 1PY -0.15225 0.06095 -0.15229 0.17702 -0.03463 8 1PZ 0.03646 -0.16485 0.04996 0.02135 0.17373 9 3 C 1S -0.03263 -0.01015 0.21948 0.06409 -0.02080 10 1PX 0.08875 0.14087 0.15483 -0.10192 -0.16830 11 1PY -0.21713 0.19443 0.07062 0.16478 -0.01607 12 1PZ 0.03989 -0.02109 -0.05600 0.11462 0.06491 13 4 C 1S -0.03263 -0.01015 -0.21948 0.06409 -0.02080 14 1PX 0.08876 0.14087 -0.15483 -0.10192 -0.16830 15 1PY 0.21713 -0.19443 0.07062 -0.16478 0.01607 16 1PZ 0.03989 -0.02109 0.05600 0.11462 0.06491 17 5 H 1S -0.09838 0.19900 0.24817 0.13362 -0.09436 18 6 H 1S -0.09838 0.19900 -0.24817 0.13362 -0.09436 19 7 H 1S -0.15805 0.12053 0.14633 0.14034 -0.01967 20 8 H 1S -0.15805 0.12053 -0.14633 0.14034 -0.01967 21 9 C 1S -0.04834 -0.01121 0.13904 -0.01442 -0.02897 22 1PX 0.10934 0.19204 -0.04242 -0.10482 -0.32557 23 1PY 0.07342 -0.09552 -0.06369 -0.12424 -0.01886 24 1PZ -0.14144 0.10140 0.12527 -0.03597 -0.03301 25 10 H 1S -0.14244 -0.04169 0.14486 0.06629 0.15405 26 11 H 1S -0.01611 0.16397 0.09031 -0.05079 -0.18701 27 12 C 1S -0.04834 -0.01121 -0.13904 -0.01442 -0.02897 28 1PX 0.10934 0.19204 0.04242 -0.10482 -0.32557 29 1PY -0.07343 0.09552 -0.06369 0.12424 0.01886 30 1PZ -0.14145 0.10140 -0.12527 -0.03597 -0.03302 31 13 H 1S -0.01611 0.16397 -0.09031 -0.05079 -0.18701 32 14 H 1S -0.14244 -0.04169 -0.14486 0.06629 0.15405 33 15 C 1S -0.07774 0.07927 0.00000 -0.02823 0.10546 34 1PX -0.27777 -0.08467 0.00000 -0.21312 -0.03833 35 1PY 0.00000 0.00000 0.23856 0.00000 0.00000 36 1PZ 0.10998 0.34798 0.00000 -0.24160 0.40009 37 16 H 1S -0.22727 -0.06712 0.00000 -0.11550 -0.04326 38 17 H 1S 0.05471 0.28471 0.00000 -0.16228 0.31884 39 18 O 1S -0.05728 -0.05750 0.03757 -0.20474 -0.04480 40 1PX -0.15644 -0.22715 -0.19048 -0.06590 -0.25205 41 1PY 0.10027 -0.07790 -0.06829 0.36413 -0.06060 42 1PZ 0.17633 0.10286 -0.22275 -0.06134 -0.01797 43 19 O 1S -0.05728 -0.05750 -0.03757 -0.20474 -0.04480 44 1PX -0.15644 -0.22715 0.19048 -0.06591 -0.25205 45 1PY -0.10027 0.07790 -0.06829 -0.36413 0.06060 46 1PZ 0.17633 0.10286 0.22274 -0.06134 -0.01797 47 20 C 1S -0.04275 0.03119 -0.02105 -0.02619 0.00300 48 1PX -0.04286 0.03619 0.22002 0.16171 0.19509 49 1PY 0.14393 -0.14392 0.01236 0.16581 -0.06401 50 1PZ 0.30453 0.09256 -0.05043 0.06690 -0.03572 51 21 H 1S -0.24084 0.00547 0.02160 -0.09715 0.04856 52 22 C 1S -0.04275 0.03119 0.02105 -0.02619 0.00299 53 1PX -0.04286 0.03619 -0.22002 0.16171 0.19509 54 1PY -0.14393 0.14392 0.01236 -0.16581 0.06401 55 1PZ 0.30453 0.09256 0.05043 0.06690 -0.03572 56 23 H 1S -0.24084 0.00547 -0.02160 -0.09715 0.04855 16 17 18 19 20 O O O O O Eigenvalues -- -0.56238 -0.55611 -0.51821 -0.51799 -0.50278 1 1 C 1S 0.04316 0.00281 0.08482 -0.03833 -0.00970 2 1PX -0.02517 -0.13259 -0.06775 -0.18436 0.01620 3 1PY -0.02022 0.13605 -0.04118 -0.38414 0.11881 4 1PZ -0.04645 0.04628 -0.05946 -0.06413 -0.13011 5 2 C 1S -0.04316 0.00281 -0.08483 -0.03831 -0.00970 6 1PX 0.02517 -0.13259 0.06772 -0.18437 0.01620 7 1PY -0.02022 -0.13605 -0.04111 0.38415 -0.11881 8 1PZ 0.04645 0.04628 0.05945 -0.06414 -0.13011 9 3 C 1S 0.12240 0.02478 0.02452 -0.00924 -0.00886 10 1PX -0.04753 0.09472 -0.18812 0.02340 0.18196 11 1PY 0.12020 -0.03196 0.25141 -0.13863 0.03583 12 1PZ 0.12002 0.22133 0.03760 -0.00581 -0.17942 13 4 C 1S -0.12240 0.02478 -0.02453 -0.00923 -0.00886 14 1PX 0.04753 0.09472 0.18813 0.02337 0.18196 15 1PY 0.12020 0.03196 0.25143 0.13858 -0.03583 16 1PZ -0.12002 0.22133 -0.03760 -0.00580 -0.17942 17 5 H 1S 0.05618 -0.00133 0.11838 0.26316 -0.03303 18 6 H 1S -0.05618 -0.00133 -0.11833 0.26319 -0.03303 19 7 H 1S 0.14423 -0.01235 0.20407 -0.10567 0.01918 20 8 H 1S -0.14423 -0.01235 -0.20409 -0.10563 0.01918 21 9 C 1S 0.09741 0.01264 0.02567 0.03833 -0.03528 22 1PX 0.01605 0.09217 0.16105 -0.15396 -0.24839 23 1PY -0.03630 -0.01485 0.00996 0.25963 -0.09166 24 1PZ 0.15300 -0.24421 -0.03479 -0.13083 0.24728 25 10 H 1S 0.10437 -0.13090 -0.09252 -0.00754 0.24799 26 11 H 1S 0.11194 -0.02030 0.10235 -0.18244 -0.07272 27 12 C 1S -0.09741 0.01264 -0.02567 0.03834 -0.03528 28 1PX -0.01605 0.09217 -0.16108 -0.15393 -0.24839 29 1PY -0.03630 0.01485 0.00992 -0.25963 0.09166 30 1PZ -0.15300 -0.24421 0.03477 -0.13084 0.24728 31 13 H 1S -0.11193 -0.02030 -0.10238 -0.18242 -0.07272 32 14 H 1S -0.10438 -0.13090 0.09252 -0.00756 0.24799 33 15 C 1S 0.00000 0.08494 0.00000 -0.01081 0.02038 34 1PX 0.00000 0.43020 0.00001 0.11240 0.21102 35 1PY -0.28729 0.00000 -0.09046 0.00001 0.00000 36 1PZ 0.00000 -0.08271 0.00001 0.06833 -0.13535 37 16 H 1S 0.00000 0.36324 0.00001 0.06485 0.20044 38 17 H 1S 0.00000 -0.05849 0.00000 0.01270 -0.13776 39 18 O 1S -0.07862 -0.07505 -0.08631 0.06786 -0.01413 40 1PX 0.26193 -0.12917 -0.23354 0.01751 -0.09789 41 1PY 0.13843 -0.04247 0.15435 -0.13556 -0.00918 42 1PZ 0.09788 -0.26399 0.26305 0.05955 0.02151 43 19 O 1S 0.07862 -0.07505 0.08632 0.06784 -0.01413 44 1PX -0.26193 -0.12917 0.23354 0.01746 -0.09789 45 1PY 0.13843 0.04247 0.15437 0.13553 0.00918 46 1PZ -0.09788 -0.26399 -0.26304 0.05960 0.02151 47 20 C 1S 0.19906 -0.00205 0.07473 0.06016 0.05654 48 1PX -0.14043 0.17418 -0.08258 -0.09074 -0.11023 49 1PY -0.06738 -0.07026 0.00854 0.10032 -0.01449 50 1PZ -0.27010 0.12749 0.28671 0.08221 0.28986 51 21 H 1S 0.29215 -0.05801 -0.16122 -0.05586 -0.17345 52 22 C 1S -0.19906 -0.00205 -0.07471 0.06018 0.05654 53 1PX 0.14043 0.17418 0.08256 -0.09076 -0.11023 54 1PY -0.06738 0.07026 0.00852 -0.10033 0.01449 55 1PZ 0.27010 0.12749 -0.28670 0.08227 0.28986 56 23 H 1S -0.29215 -0.05801 0.16121 -0.05589 -0.17345 21 22 23 24 25 O O O O O Eigenvalues -- -0.49213 -0.48780 -0.47040 -0.46946 -0.43643 1 1 C 1S -0.05292 0.03234 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0.000000 0.000000 0.862257 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.897357 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862257 Mulliken charges: 1 1 C -0.172514 2 C -0.172514 3 C -0.122135 4 C -0.122135 5 H 0.146547 6 H 0.146547 7 H 0.139889 8 H 0.139889 9 C -0.256639 10 H 0.133864 11 H 0.140859 12 C -0.256639 13 H 0.140859 14 H 0.133864 15 C 0.229446 16 H 0.132268 17 H 0.111526 18 O -0.486877 19 O -0.486877 20 C 0.102643 21 H 0.137743 22 C 0.102643 23 H 0.137743 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025967 2 C -0.025967 3 C 0.017754 4 C 0.017754 9 C 0.018085 12 C 0.018085 15 C 0.473239 18 O -0.486877 19 O -0.486877 20 C 0.240386 22 C 0.240386 APT charges: 1 1 C -0.172514 2 C -0.172514 3 C -0.122135 4 C -0.122135 5 H 0.146547 6 H 0.146547 7 H 0.139889 8 H 0.139889 9 C -0.256639 10 H 0.133864 11 H 0.140859 12 C -0.256639 13 H 0.140859 14 H 0.133864 15 C 0.229446 16 H 0.132268 17 H 0.111526 18 O -0.486877 19 O -0.486877 20 C 0.102643 21 H 0.137743 22 C 0.102643 23 H 0.137743 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025967 2 C -0.025967 3 C 0.017754 4 C 0.017754 9 C 0.018085 12 C 0.018085 15 C 0.473239 18 O -0.486877 19 O -0.486877 20 C 0.240386 22 C 0.240386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6058 Y= 0.0000 Z= 0.3931 Tot= 1.6532 N-N= 3.891598830399D+02 E-N=-7.018766777073D+02 KE=-3.769770137673D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162130 -1.094517 2 O -1.105246 -1.058913 3 O -1.046785 -0.881935 4 O -0.970551 -0.983874 5 O -0.959394 -0.976112 6 O -0.949811 -0.960190 7 O -0.858981 -0.813196 8 O -0.807058 -0.777688 9 O -0.773761 -0.781760 10 O -0.761318 -0.785819 11 O -0.664971 -0.657199 12 O -0.649582 -0.635076 13 O -0.636071 -0.623965 14 O -0.615145 -0.556196 15 O -0.565822 -0.554690 16 O -0.562379 -0.550274 17 O -0.556106 -0.522089 18 O -0.518210 -0.488739 19 O -0.517987 -0.521247 20 O -0.502781 -0.525086 21 O -0.492133 -0.458999 22 O -0.487803 -0.515538 23 O -0.470398 -0.350159 24 O -0.469460 -0.462480 25 O -0.436435 -0.439602 26 O -0.414161 -0.436397 27 O -0.413778 -0.433927 28 O -0.381313 -0.379831 29 O -0.380573 -0.322353 30 O -0.356219 -0.301001 31 V 0.028520 -0.286035 32 V 0.059950 -0.202168 33 V 0.080318 -0.165601 34 V 0.111041 -0.172424 35 V 0.121967 -0.226935 36 V 0.125421 -0.213526 37 V 0.134083 -0.204848 38 V 0.139400 -0.229740 39 V 0.144772 -0.210369 40 V 0.146752 -0.197023 41 V 0.154366 -0.242802 42 V 0.165586 -0.116690 43 V 0.174551 -0.234500 44 V 0.185982 -0.276689 45 V 0.192463 -0.270828 46 V 0.195948 -0.250345 47 V 0.202034 -0.273165 48 V 0.202891 -0.250420 49 V 0.205081 -0.251821 50 V 0.209089 -0.272243 51 V 0.221513 -0.255643 52 V 0.222246 -0.252626 53 V 0.223388 -0.246670 54 V 0.224593 -0.216140 55 V 0.233828 -0.269822 56 V 0.234283 -0.279184 Total kinetic energy from orbitals=-3.769770137673D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.011 0.000 61.840 7.605 0.000 38.632 This type of calculation cannot be archived. The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 4 minutes 4.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 16:36:08 2017.