Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4304. 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 14-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_2\exo\E2_exo_pm6IRC1_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.27881 0.78067 0. C -1.20811 1.43232 0.80356 C -1.20809 -1.27732 0.80355 C -0.27881 -0.62566 -0.00001 H 0.31585 1.32578 -0.7261 H 0.31586 -1.17076 -0.72611 C -2.93049 0.77793 -0.29369 H -2.67026 1.49407 -1.04978 C -2.93049 -0.62293 -0.2937 H -2.67026 -1.33906 -1.04979 H -1.36748 -2.35117 0.71068 H -1.36749 2.50617 0.7107 C -1.59911 -0.69299 2.13698 H -2.5905 -1.08286 2.44379 H -0.88043 -1.06476 2.89702 C -1.59912 0.84798 2.13698 H -2.59051 1.23784 2.4438 H -0.88043 1.21974 2.89703 O -3.99959 -1.08753 0.50379 O -3.99959 1.24253 0.5038 C -4.6636 0.0775 1.06163 H -5.70554 0.0775 0.71468 H -4.52066 0.07749 2.14985 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 -0.278810 0.780669 0.000000 2 6 0 -1.208105 1.432317 0.803563 3 6 0 -1.208093 -1.277319 0.803554 4 6 0 -0.278805 -0.625659 -0.000005 5 1 0 0.315848 1.325780 -0.726096 6 1 0 0.315857 -1.170760 -0.726106 7 6 0 -2.930485 0.777933 -0.293694 8 1 0 -2.670262 1.494073 -1.049782 9 6 0 -2.930485 -0.622926 -0.293702 10 1 0 -2.670255 -1.339061 -1.049792 11 1 0 -1.367476 -2.351168 0.710679 12 1 0 -1.367491 2.506167 0.710698 13 6 0 -1.599112 -0.692990 2.136977 14 1 0 -2.590501 -1.082858 2.443785 15 1 0 -0.880429 -1.064758 2.897022 16 6 0 -1.599116 0.847975 2.136982 17 1 0 -2.590506 1.237836 2.443797 18 1 0 -0.880433 1.219742 2.897028 19 8 0 -3.999585 -1.087528 0.503787 20 8 0 -3.999588 1.242525 0.503798 21 6 0 -4.663598 0.077495 1.061631 22 1 0 -5.705543 0.077495 0.714684 23 1 0 -4.520661 0.077489 2.149850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390665 0.000000 3 C 2.396785 2.709636 0.000000 4 C 1.406328 2.396786 1.390663 0.000000 5 H 1.085348 2.161860 3.382063 2.165395 0.000000 6 H 2.165395 3.382064 2.161860 1.085348 2.496540 7 C 2.667891 2.144478 2.897352 3.014586 3.320510 8 H 2.707403 2.361484 3.640523 3.363683 3.008313 9 C 3.014585 2.897345 2.144489 2.667897 3.810918 10 H 3.363678 3.640514 2.361487 2.707402 4.015342 11 H 3.390968 3.787979 1.089578 2.160476 4.291602 12 H 2.160477 1.089579 3.787981 3.390969 2.508251 13 C 2.912308 2.539254 1.507433 2.512854 3.992454 14 H 3.845612 3.305670 2.153886 3.394861 4.929153 15 H 3.487160 3.274954 2.129590 2.991241 4.502525 16 C 2.512853 1.507432 2.539253 2.912307 3.477442 17 H 3.394861 2.153886 3.305672 3.845614 4.301494 18 H 2.991238 2.129590 3.274952 3.487157 3.816983 19 O 4.193820 3.772512 2.813949 3.783032 5.095059 20 O 3.783030 2.813940 3.772521 4.193823 4.488046 21 C 4.565948 3.720561 3.720570 4.565951 5.435905 22 H 5.518574 4.697913 4.697922 5.518577 6.315949 23 H 4.807246 3.823751 3.823758 4.807248 5.763776 6 7 8 9 10 6 H 0.000000 7 C 3.810921 0.000000 8 H 4.015347 1.073425 0.000000 9 C 3.320517 1.400859 2.262975 0.000000 10 H 3.008316 2.262978 2.833134 1.073425 0.000000 11 H 2.508251 3.639098 4.425195 2.537439 2.412644 12 H 4.291603 2.537429 2.412641 3.639092 4.425189 13 C 3.477444 3.137568 4.010741 2.772303 3.423485 14 H 4.301494 3.327450 4.341883 2.796598 3.503867 15 H 3.816987 4.216504 5.032731 3.818202 4.342357 16 C 3.992454 2.772298 3.423487 3.137566 4.010735 17 H 4.929155 2.796597 3.503871 3.327450 4.341880 18 H 4.502523 3.818195 4.342356 4.216503 5.032725 19 O 4.488051 2.293228 3.293226 1.412380 2.060096 20 O 5.095064 1.412381 2.060096 2.293228 3.293229 21 C 5.435910 2.308939 3.230812 2.308939 3.230813 22 H 6.315954 3.034532 3.785890 3.034531 3.785892 23 H 5.763780 2.998364 3.958324 2.998364 3.958324 11 12 13 14 15 11 H 0.000000 12 H 4.857335 0.000000 13 C 2.199440 3.510346 0.000000 14 H 2.471448 4.168986 1.108594 0.000000 15 H 2.583053 4.215299 1.110128 1.769208 0.000000 16 C 3.510344 2.199440 1.540965 2.192051 2.180073 17 H 4.168987 2.471449 2.192051 2.320694 2.903742 18 H 4.215297 2.583051 2.180074 2.903744 2.284500 19 O 2.927044 4.459302 2.930058 2.397735 3.931568 20 O 4.459310 2.927035 3.489381 3.340132 4.558534 21 C 4.109257 4.109248 3.337827 2.748545 4.357266 22 H 4.971644 4.971635 4.413541 3.746958 5.417478 23 H 4.232276 4.232271 3.021465 2.271194 3.887709 16 17 18 19 20 16 C 0.000000 17 H 1.108594 0.000000 18 H 1.110129 1.769208 0.000000 19 O 3.489377 3.340129 4.558531 0.000000 20 O 2.930056 2.397734 3.931564 2.330053 0.000000 21 C 3.337824 2.748542 4.357264 1.452371 1.452371 22 H 4.413538 3.746956 5.417475 2.076547 2.076548 23 H 3.021463 2.271191 3.887708 2.082861 2.082862 21 22 23 21 C 0.000000 22 H 1.098190 0.000000 23 H 1.097566 1.861088 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): 1.9000305 1.0978074 1.0231871 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.526875317898 1.475250856098 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.282988364558 2.706687111141 1.518514000520 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 -2.282965687844 -2.413782848667 1.518496992985 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 -0.526865869267 -1.182323916911 -0.000009448631 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 0.596865444832 2.505361358122 -1.372122586184 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 0.596882452367 -2.212415521673 -1.372141483445 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -5.537814861317 1.470080565399 -0.555001226872 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -5.046064657839 2.823389038203 -1.983800479233 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 24 - 27 -5.537814861317 -1.177159295390 -0.555016344681 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 28 - 28 -5.046051429756 -2.530458319564 -1.983819376494 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 29 - 29 -2.584155908082 -4.443063366740 1.342988678393 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 H12 Shell 12 S 6 bf 30 - 30 -2.584184253974 4.735969518940 1.343024583190 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 C13 Shell 13 SP 6 bf 31 - 34 -3.021884510599 -1.309561067164 4.038301282276 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 H14 Shell 14 S 6 bf 35 - 35 -4.895338211754 -2.046304815140 4.618084377654 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 H15 Shell 15 S 6 bf 36 - 36 -1.663770464238 -2.012100772135 5.474578180945 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 C16 Shell 16 SP 6 bf 37 - 40 -3.021892069503 1.602440763198 4.038310730906 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 H17 Shell 17 S 6 bf 41 - 41 -4.895347660385 2.339171283091 4.618107054368 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 H18 Shell 18 S 6 bf 42 - 42 -1.663778023143 2.304978578443 5.474589519301 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 O19 Shell 19 SP 6 bf 43 - 46 -7.558121069985 -2.055129836180 0.952019459308 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 O20 Shell 20 SP 6 bf 47 - 50 -7.558126739164 2.348032208928 0.952040246296 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 C21 Shell 21 SP 6 bf 51 - 54 -8.812923788661 0.146444572332 2.006191844182 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 H22 Shell 22 S 6 bf 55 - 55 -10.781914484190 0.146444572332 1.350557031555 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 H23 Shell 23 S 6 bf 56 - 56 -8.542812004405 0.146433233976 4.062627726784 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 383.3650517220 Hartrees. Integral buffers will 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.543300779316E-02 A.U. after 17 cycles NFock= 16 Conv=0.94D-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 -- -0.57093 -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 0.08625 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 0.14091 0.38462 2 1PX -0.02395 -0.08928 -0.00891 -0.01439 0.01173 3 1PY -0.00886 -0.06370 0.01133 -0.03196 -0.09505 4 1PZ 0.01353 0.07422 0.00401 -0.03794 -0.02306 5 2 C 1S 0.07568 0.34944 0.04557 -0.01414 0.04372 6 1PX -0.01825 0.03886 -0.01517 0.02024 0.12740 7 1PY -0.02592 -0.10882 0.00250 0.00167 -0.03213 8 1PZ 0.00111 0.00650 -0.00276 -0.13298 -0.13712 9 3 C 1S 0.07568 0.34944 -0.04558 -0.01414 0.04376 10 1PX -0.01825 0.03886 0.01517 0.02024 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 0.05037 0.35476 -0.01502 0.14090 0.38464 14 1PX -0.02395 -0.08928 0.00891 -0.01439 0.01172 15 1PY 0.00886 0.06370 0.01133 0.03196 0.09503 16 1PZ 0.01353 0.07422 -0.00401 -0.03794 -0.02305 17 5 H 1S 0.01265 0.10626 0.00633 0.06574 0.16452 18 6 H 1S 0.01265 0.10626 -0.00633 0.06574 0.16453 19 7 C 1S 0.29181 0.07908 0.15746 0.36395 -0.22062 20 1PX -0.13048 0.09778 -0.11556 0.00271 0.01709 21 1PY -0.07006 -0.01763 0.11104 -0.07827 0.04171 22 1PZ 0.10478 -0.00691 0.08467 -0.04912 0.00418 23 8 H 1S 0.07242 0.05048 0.06544 0.16180 -0.08342 24 9 C 1S 0.29181 0.07908 -0.15746 0.36395 -0.22062 25 1PX -0.13048 0.09778 0.11555 0.00271 0.01709 26 1PY 0.07006 0.01764 0.11104 0.07828 -0.04172 27 1PZ 0.10478 -0.00691 -0.08466 -0.04911 0.00418 28 10 H 1S 0.07242 0.05048 -0.06544 0.16180 -0.08341 29 11 H 1S 0.02719 0.11187 -0.02571 0.00009 -0.00056 30 12 H 1S 0.02719 0.11187 0.02571 0.00010 -0.00058 31 13 C 1S 0.08109 0.32369 -0.02501 -0.30791 -0.28366 32 1PX -0.01142 0.03523 0.00482 0.00652 0.03093 33 1PY 0.01308 0.04998 0.01502 -0.05625 -0.05013 34 1PZ -0.02366 -0.07932 0.01047 -0.03812 -0.04064 35 14 H 1S 0.04719 0.11257 -0.02051 -0.14378 -0.13428 36 15 H 1S 0.02515 0.12582 -0.00897 -0.14069 -0.12411 37 16 C 1S 0.08109 0.32369 0.02501 -0.30791 -0.28369 38 1PX -0.01142 0.03523 -0.00482 0.00652 0.03093 39 1PY -0.01308 -0.04998 0.01502 0.05625 0.05011 40 1PZ -0.02366 -0.07932 -0.01047 -0.03812 -0.04063 41 17 H 1S 0.04719 0.11257 0.02051 -0.14378 -0.13429 42 18 H 1S 0.02515 0.12582 0.00897 -0.14069 -0.12412 43 19 O 1S 0.47131 -0.14690 -0.62424 -0.04706 0.05200 44 1PX 0.05742 0.03528 -0.05467 0.16515 -0.14870 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 O 1S 0.47131 -0.14690 0.62425 -0.04706 0.05201 48 1PX 0.05742 0.03528 0.05467 0.16515 -0.14870 49 1PY -0.21080 0.05206 -0.08858 0.04778 -0.05374 50 1PZ -0.03220 -0.00507 -0.03463 -0.15667 0.10293 51 21 C 1S 0.33187 -0.11908 0.00000 -0.34959 0.29621 52 1PX 0.15156 -0.02325 0.00000 0.02437 -0.03454 53 1PY 0.00000 0.00000 0.25060 0.00000 0.00000 54 1PZ -0.11792 0.04122 0.00000 -0.04428 0.00186 55 22 H 1S 0.10120 -0.04737 0.00000 -0.15741 0.14581 56 23 H 1S 0.10829 -0.02762 0.00000 -0.18248 0.12004 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 0.23773 -0.07765 -0.00975 0.29741 -0.19335 2 1PX -0.07875 -0.02542 0.00871 -0.01659 -0.17510 3 1PY 0.16943 0.01739 -0.00562 0.19922 0.22350 4 1PZ 0.06391 -0.01098 0.02738 -0.01128 0.15041 5 2 C 1S 0.45395 -0.02355 0.05756 0.06512 0.36561 6 1PX 0.03382 -0.04073 0.02487 0.17617 -0.02622 7 1PY 0.01883 -0.00080 -0.00321 -0.00865 0.13715 8 1PZ 0.00205 -0.01771 0.11102 -0.23802 -0.01592 9 3 C 1S -0.45394 -0.02355 -0.05756 -0.06513 0.36561 10 1PX -0.03380 -0.04073 -0.02487 -0.17616 -0.02622 11 1PY 0.01884 0.00080 -0.00321 -0.00865 -0.13715 12 1PZ -0.00206 -0.01771 -0.11102 0.23802 -0.01592 13 4 C 1S -0.23769 -0.07765 0.00975 -0.29741 -0.19335 14 1PX 0.07875 -0.02542 -0.00871 0.01659 -0.17510 15 1PY 0.16944 -0.01739 -0.00562 0.19922 -0.22350 16 1PZ -0.06391 -0.01098 -0.02738 0.01128 0.15041 17 5 H 1S 0.10908 -0.03512 -0.01379 0.19244 -0.13854 18 6 H 1S -0.10906 -0.03512 0.01379 -0.19244 -0.13855 19 7 C 1S 0.08250 0.26145 -0.33696 -0.09356 -0.04195 20 1PX 0.05058 0.11499 0.02722 0.02451 0.06284 21 1PY 0.05902 -0.21538 -0.22901 -0.06339 0.08145 22 1PZ 0.00119 -0.11225 0.03617 -0.00896 0.03022 23 8 H 1S 0.07184 0.10569 -0.25180 -0.05403 0.01553 24 9 C 1S -0.08252 0.26144 0.33697 0.09356 -0.04195 25 1PX -0.05058 0.11499 -0.02722 -0.02451 0.06284 26 1PY 0.05901 0.21538 -0.22900 -0.06339 -0.08145 27 1PZ -0.00119 -0.11224 -0.03618 0.00896 0.03022 28 10 H 1S -0.07185 0.10569 0.25180 0.05403 0.01553 29 11 H 1S -0.21778 -0.00843 -0.01280 -0.01916 0.25249 30 12 H 1S 0.21778 -0.00843 0.01280 0.01915 0.25249 31 13 C 1S -0.23453 -0.02637 -0.17096 0.31602 -0.15476 32 1PX -0.02801 -0.02641 -0.01191 -0.02754 0.03888 33 1PY 0.13935 -0.00032 0.09397 -0.17132 -0.15152 34 1PZ 0.07890 -0.00224 -0.00724 0.03227 -0.19135 35 14 H 1S -0.10599 0.00700 -0.09157 0.19324 -0.08798 36 15 H 1S -0.11100 -0.02196 -0.10082 0.17611 -0.10277 37 16 C 1S 0.23450 -0.02637 0.17097 -0.31602 -0.15477 38 1PX 0.02802 -0.02641 0.01190 0.02754 0.03888 39 1PY 0.13936 0.00032 0.09396 -0.17133 0.15152 40 1PZ -0.07890 -0.00224 0.00724 -0.03227 -0.19135 41 17 H 1S 0.10597 0.00700 0.09157 -0.19323 -0.08798 42 18 H 1S 0.11099 -0.02196 0.10082 -0.17610 -0.10277 43 19 O 1S 0.09095 -0.37412 -0.10978 -0.04681 0.03742 44 1PX -0.05512 -0.09074 0.28286 0.11639 -0.01520 45 1PY 0.02226 0.16765 -0.06253 -0.02359 -0.03605 46 1PZ 0.02398 0.07009 -0.24510 -0.06973 0.03434 47 20 O 1S -0.09094 -0.37412 0.10978 0.04681 0.03742 48 1PX 0.05511 -0.09073 -0.28286 -0.11639 -0.01520 49 1PY 0.02226 -0.16765 -0.06253 -0.02359 0.03605 50 1PZ -0.02397 0.07009 0.24510 0.06973 0.03434 51 21 C 1S 0.00002 0.43115 0.00000 0.00000 0.04224 52 1PX 0.00000 -0.09796 0.00000 0.00000 -0.02503 53 1PY -0.06684 0.00000 0.27616 0.10148 0.00000 54 1PZ 0.00000 0.08085 0.00000 0.00000 0.01773 55 22 H 1S 0.00001 0.23011 0.00000 0.00000 0.03096 56 23 H 1S 0.00001 0.23109 0.00000 0.00000 0.02118 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 0.02936 -0.03587 0.23071 0.01929 2 1PX -0.06884 0.07036 -0.19175 0.12890 0.05213 3 1PY -0.06256 0.03263 -0.19570 0.13118 -0.06942 4 1PZ 0.11714 -0.16556 0.15873 -0.10411 0.04300 5 2 C 1S 0.02669 -0.01466 -0.05583 -0.22117 0.00934 6 1PX 0.01838 -0.11316 -0.03104 0.13854 -0.00534 7 1PY -0.12928 0.12153 -0.29056 -0.17466 -0.02455 8 1PZ 0.03991 -0.06276 -0.01508 0.00380 0.08082 9 3 C 1S 0.02669 -0.01466 -0.05583 0.22117 0.00934 10 1PX 0.01838 -0.11316 -0.03104 -0.13854 -0.00534 11 1PY 0.12928 -0.12153 0.29057 -0.17466 0.02455 12 1PZ 0.03991 -0.06276 -0.01507 -0.00380 0.08082 13 4 C 1S -0.01425 0.02937 -0.03587 -0.23071 0.01929 14 1PX -0.06884 0.07036 -0.19175 -0.12891 0.05212 15 1PY 0.06256 -0.03263 0.19569 0.13118 0.06942 16 1PZ 0.11714 -0.16557 0.15873 0.10411 0.04299 17 5 H 1S -0.10089 0.11984 -0.21943 0.25447 -0.01382 18 6 H 1S -0.10089 0.11984 -0.21943 -0.25447 -0.01382 19 7 C 1S -0.07135 0.01611 0.04089 -0.03966 -0.02166 20 1PX -0.05315 0.09265 0.14227 -0.10805 -0.25466 21 1PY -0.25473 0.06639 0.09476 -0.02867 0.18047 22 1PZ 0.25139 0.13366 -0.03157 0.05790 0.20297 23 8 H 1S -0.26671 0.00220 0.09419 -0.08635 -0.07218 24 9 C 1S -0.07135 0.01611 0.04089 0.03966 -0.02165 25 1PX -0.05315 0.09265 0.14227 0.10805 -0.25465 26 1PY 0.25473 -0.06639 -0.09476 -0.02867 -0.18048 27 1PZ 0.25139 0.13366 -0.03157 -0.05790 0.20296 28 10 H 1S -0.26671 0.00220 0.09419 0.08635 -0.07217 29 11 H 1S -0.07860 0.08651 -0.20886 0.24496 -0.01434 30 12 H 1S -0.07860 0.08651 -0.20886 -0.24496 -0.01433 31 13 C 1S -0.03706 -0.02634 -0.01675 -0.16837 -0.00855 32 1PX 0.01445 -0.23285 -0.02051 0.00301 0.01562 33 1PY 0.03133 -0.06320 0.14512 0.06476 -0.02054 34 1PZ -0.12961 0.02849 -0.14808 -0.17460 -0.08609 35 14 H 1S -0.05289 0.16720 -0.04683 -0.12668 -0.02211 36 15 H 1S -0.07537 -0.08124 -0.11862 -0.17287 -0.03353 37 16 C 1S -0.03706 -0.02634 -0.01675 0.16837 -0.00856 38 1PX 0.01445 -0.23285 -0.02051 -0.00301 0.01562 39 1PY -0.03133 0.06319 -0.14512 0.06476 0.02054 40 1PZ -0.12961 0.02849 -0.14808 0.17460 -0.08609 41 17 H 1S -0.05289 0.16720 -0.04683 0.12668 -0.02211 42 18 H 1S -0.07537 -0.08124 -0.11862 0.17287 -0.03353 43 19 O 1S -0.14364 -0.00056 0.12565 -0.02635 -0.15321 44 1PX 0.11169 0.23597 0.02283 -0.12728 0.31776 45 1PY 0.27359 -0.06625 -0.21349 0.04264 0.00406 46 1PZ 0.09820 0.21830 0.10825 0.11791 -0.29412 47 20 O 1S -0.14364 -0.00056 0.12565 0.02636 -0.15320 48 1PX 0.11169 0.23597 0.02283 0.12728 0.31777 49 1PY -0.27359 0.06625 0.21349 0.04264 -0.00406 50 1PZ 0.09820 0.21830 0.10825 -0.11791 -0.29412 51 21 C 1S -0.09886 0.01921 0.03061 0.00000 0.14286 52 1PX 0.32121 0.22119 -0.05172 0.00000 -0.31591 53 1PY 0.00000 0.00000 0.00000 -0.15656 -0.00001 54 1PZ -0.05330 0.41436 0.23577 0.00000 0.15186 55 22 H 1S -0.23987 -0.20489 0.00456 0.00000 0.25919 56 23 H 1S -0.07024 0.30831 0.16746 0.00000 0.15715 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 1 1 C 1S 0.05169 -0.00179 -0.00946 -0.01731 0.01886 2 1PX 0.03366 0.00218 0.24120 0.18615 -0.03791 3 1PY 0.02468 0.11413 -0.27989 0.02396 -0.16964 4 1PZ -0.07525 0.12493 -0.07043 -0.24705 0.07115 5 2 C 1S -0.11594 -0.02141 0.01447 -0.08574 -0.00381 6 1PX -0.01809 0.20345 -0.15325 -0.15800 -0.00611 7 1PY -0.06130 0.01624 0.04527 0.38784 0.01156 8 1PZ -0.04902 -0.02949 0.35747 -0.06302 0.01682 9 3 C 1S 0.11594 -0.02141 0.01447 0.08574 -0.00382 10 1PX 0.01809 0.20345 -0.15325 0.15799 -0.00613 11 1PY -0.06130 -0.01623 -0.04528 0.38784 -0.01159 12 1PZ 0.04902 -0.02949 0.35747 0.06302 0.01682 13 4 C 1S -0.05169 -0.00179 -0.00946 0.01731 0.01886 14 1PX -0.03366 0.00218 0.24120 -0.18615 -0.03789 15 1PY 0.02468 -0.11413 0.27990 0.02397 0.16964 16 1PZ 0.07526 0.12493 -0.07043 0.24706 0.07113 17 5 H 1S 0.08437 -0.01877 0.02541 0.19946 -0.10405 18 6 H 1S -0.08437 -0.01877 0.02541 -0.19947 -0.10403 19 7 C 1S 0.19176 0.03205 0.03618 -0.03520 -0.06865 20 1PX 0.17345 -0.05624 0.03750 0.02211 -0.08311 21 1PY 0.11846 0.01999 -0.06592 -0.00341 0.37828 22 1PZ -0.25297 -0.04595 -0.06037 0.03279 -0.18574 23 8 H 1S 0.31458 0.03733 0.01935 -0.02163 0.23007 24 9 C 1S -0.19176 0.03205 0.03618 0.03519 -0.06865 25 1PX -0.17346 -0.05623 0.03750 -0.02211 -0.08310 26 1PY 0.11845 -0.01999 0.06592 -0.00344 -0.37828 27 1PZ 0.25298 -0.04595 -0.06037 -0.03280 -0.18573 28 10 H 1S -0.31458 0.03733 0.01935 0.02165 0.23006 29 11 H 1S 0.09272 -0.02011 0.03739 -0.26622 0.01286 30 12 H 1S -0.09272 -0.02011 0.03739 0.26622 0.01284 31 13 C 1S -0.07157 -0.02979 -0.00610 0.03422 -0.00922 32 1PX 0.03923 0.37889 0.19591 0.19722 -0.07125 33 1PY 0.02613 -0.00863 -0.26776 0.01275 -0.07341 34 1PZ -0.10048 0.20939 -0.22518 -0.13321 0.00885 35 14 H 1S -0.08449 -0.18897 -0.10311 -0.14745 0.06238 36 15 H 1S -0.07030 0.26062 0.04168 0.04027 -0.01848 37 16 C 1S 0.07157 -0.02979 -0.00610 -0.03422 -0.00922 38 1PX -0.03923 0.37889 0.19591 -0.19723 -0.07124 39 1PY 0.02613 0.00863 0.26776 0.01276 0.07341 40 1PZ 0.10048 0.20939 -0.22518 0.13321 0.00884 41 17 H 1S 0.08449 -0.18896 -0.10311 0.14745 0.06236 42 18 H 1S 0.07030 0.26062 0.04168 -0.04027 -0.01847 43 19 O 1S 0.08270 -0.00321 0.04432 -0.01778 -0.12838 44 1PX 0.27872 0.12090 -0.04546 -0.06776 -0.01420 45 1PY -0.12350 -0.01066 -0.06046 0.07617 0.29016 46 1PZ -0.16018 0.06714 0.07990 -0.10103 -0.06309 47 20 O 1S -0.08270 -0.00321 0.04432 0.01777 -0.12838 48 1PX -0.27871 0.12090 -0.04546 0.06776 -0.01420 49 1PY -0.12350 0.01066 0.06046 0.07615 -0.29016 50 1PZ 0.16017 0.06714 0.07990 0.10102 -0.06310 51 21 C 1S 0.00000 0.04239 -0.00936 0.00000 0.06156 52 1PX -0.00001 0.16947 0.03564 0.00001 0.35319 53 1PY 0.33311 0.00000 0.00000 -0.03268 0.00000 54 1PZ 0.00001 0.31609 0.06648 -0.00001 -0.10018 55 22 H 1S 0.00000 -0.16528 -0.04648 -0.00001 -0.20863 56 23 H 1S 0.00000 0.24252 0.03332 0.00000 0.00030 21 22 23 24 25 O O O O O Eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 1 1 C 1S -0.04983 -0.01918 0.03627 0.03285 0.03488 2 1PX 0.14915 0.00549 -0.09588 0.12829 0.11424 3 1PY 0.27625 -0.00583 -0.00187 0.13896 0.00586 4 1PZ -0.14277 0.02206 0.01917 0.20984 -0.11047 5 2 C 1S 0.01073 -0.00472 0.01377 0.01673 0.03819 6 1PX -0.03078 0.05488 -0.08397 0.21094 -0.15270 7 1PY -0.07752 0.05143 -0.21806 -0.03121 -0.11168 8 1PZ 0.09084 0.01555 -0.06882 0.11259 0.19963 9 3 C 1S 0.01073 0.00472 -0.01377 0.01673 -0.03819 10 1PX -0.03078 -0.05488 0.08396 0.21094 0.15271 11 1PY 0.07752 0.05143 -0.21806 0.03121 -0.11167 12 1PZ 0.09084 -0.01555 0.06882 0.11259 -0.19962 13 4 C 1S -0.04983 0.01918 -0.03627 0.03285 -0.03488 14 1PX 0.14915 -0.00549 0.09588 0.12829 -0.11424 15 1PY -0.27625 -0.00583 -0.00187 -0.13896 0.00585 16 1PZ -0.14277 -0.02206 -0.01918 0.20984 0.11047 17 5 H 1S 0.21419 -0.02199 -0.03015 0.02046 0.14128 18 6 H 1S 0.21419 0.02199 0.03015 0.02046 -0.14128 19 7 C 1S -0.01088 -0.07850 -0.00362 -0.01108 -0.01931 20 1PX 0.00331 0.06744 0.17478 -0.23581 -0.05471 21 1PY 0.12819 0.02948 0.03154 -0.18112 -0.01855 22 1PZ -0.04972 -0.19018 0.06361 -0.23233 -0.04648 23 8 H 1S 0.08651 0.08721 0.01577 -0.03594 -0.01337 24 9 C 1S -0.01088 0.07850 0.00362 -0.01108 0.01931 25 1PX 0.00331 -0.06744 -0.17478 -0.23582 0.05471 26 1PY -0.12819 0.02948 0.03153 0.18113 -0.01855 27 1PZ -0.04973 0.19017 -0.06361 -0.23233 0.04648 28 10 H 1S 0.08651 -0.08721 -0.01577 -0.03595 0.01337 29 11 H 1S -0.05420 -0.03204 0.14365 -0.05213 0.06759 30 12 H 1S -0.05420 0.03204 -0.14365 -0.05213 -0.06760 31 13 C 1S 0.07684 -0.00366 -0.01635 0.00297 -0.02703 32 1PX 0.10262 -0.10194 0.21857 -0.19439 0.21477 33 1PY 0.35713 0.00653 -0.01103 -0.07754 0.01841 34 1PZ -0.27598 -0.05696 0.11462 -0.09558 0.33313 35 14 H 1S -0.17755 0.06032 -0.14740 0.14001 -0.08589 36 15 H 1S -0.14187 -0.08137 0.16235 -0.13137 0.28051 37 16 C 1S 0.07684 0.00366 0.01635 0.00297 0.02703 38 1PX 0.10263 0.10194 -0.21857 -0.19439 -0.21477 39 1PY -0.35712 0.00653 -0.01103 0.07754 0.01842 40 1PZ -0.27598 0.05695 -0.11462 -0.09558 -0.33313 41 17 H 1S -0.17755 -0.06032 0.14739 0.14001 0.08589 42 18 H 1S -0.14187 0.08136 -0.16234 -0.13137 -0.28051 43 19 O 1S -0.02840 -0.18108 -0.07014 0.03587 0.00047 44 1PX 0.00013 0.24875 -0.19511 -0.15023 0.21366 45 1PY 0.07249 0.52842 0.27074 -0.08536 -0.00788 46 1PZ 0.00814 0.11979 -0.37887 -0.16076 0.27540 47 20 O 1S -0.02840 0.18108 0.07014 0.03587 -0.00047 48 1PX 0.00013 -0.24875 0.19512 -0.15022 -0.21366 49 1PY -0.07249 0.52842 0.27073 0.08536 -0.00788 50 1PZ 0.00814 -0.11979 0.37888 -0.16074 -0.27540 51 21 C 1S 0.03249 0.00000 0.00000 -0.04676 0.00000 52 1PX 0.11600 0.00000 0.00000 0.07391 0.00000 53 1PY 0.00000 -0.21958 -0.07729 0.00000 -0.00724 54 1PZ 0.00497 0.00000 0.00000 0.24118 0.00000 55 22 H 1S -0.07133 0.00000 0.00000 -0.15805 0.00000 56 23 H 1S 0.01920 0.00000 0.00000 0.20765 0.00000 26 27 28 29 30 O O O O O Eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 1 1 C 1S 0.00169 -0.00101 0.02780 0.00681 -0.00553 2 1PX 0.20926 -0.01063 0.31978 0.19349 0.24307 3 1PY -0.00614 -0.28807 -0.03894 0.04063 0.02305 4 1PZ -0.14601 -0.02162 0.34858 0.26076 0.19973 5 2 C 1S -0.00359 0.02604 -0.03118 -0.05272 -0.01075 6 1PX -0.09073 -0.07447 0.17470 0.41411 -0.05094 7 1PY -0.00829 0.27527 0.13432 0.14887 -0.02090 8 1PZ 0.29389 -0.06805 0.05939 0.25747 -0.04379 9 3 C 1S 0.00359 0.02604 -0.03118 0.05273 -0.01074 10 1PX 0.09073 -0.07446 0.17470 -0.41410 -0.05102 11 1PY -0.00828 -0.27527 -0.13432 0.14886 0.02093 12 1PZ -0.29389 -0.06807 0.05939 -0.25746 -0.04384 13 4 C 1S -0.00169 -0.00101 0.02780 -0.00681 -0.00554 14 1PX -0.20926 -0.01064 0.31979 -0.19354 0.24304 15 1PY -0.00615 0.28807 0.03894 0.04064 -0.02304 16 1PZ 0.14601 -0.02162 0.34858 -0.26080 0.19968 17 5 H 1S 0.18281 -0.11886 -0.04914 -0.04890 0.01172 18 6 H 1S -0.18281 -0.11887 -0.04914 0.04890 0.01172 19 7 C 1S 0.03266 -0.02036 0.04822 -0.00249 0.06842 20 1PX 0.06041 -0.09811 0.06347 -0.13007 0.33602 21 1PY 0.03047 -0.11263 0.04023 0.01488 0.09816 22 1PZ 0.00811 -0.05166 0.00322 -0.16794 0.30416 23 8 H 1S 0.04388 -0.06272 0.06764 0.09651 -0.01241 24 9 C 1S -0.03266 -0.02036 0.04821 0.00248 0.06842 25 1PX -0.06040 -0.09811 0.06347 0.13001 0.33605 26 1PY 0.03046 0.11264 -0.04023 0.01490 -0.09816 27 1PZ -0.00811 -0.05165 0.00322 0.16788 0.30419 28 10 H 1S -0.04387 -0.06272 0.06764 -0.09651 -0.01243 29 11 H 1S 0.01703 0.26598 0.07855 -0.03210 -0.01827 30 12 H 1S -0.01704 0.26598 0.07855 0.03210 -0.01827 31 13 C 1S 0.00806 0.01464 -0.01373 0.02610 -0.02731 32 1PX -0.32673 0.01980 -0.07671 0.12536 -0.00593 33 1PY 0.01034 0.38219 0.14731 0.01174 -0.00329 34 1PZ 0.20216 0.03911 0.03461 0.04586 0.06231 35 14 H 1S 0.27549 -0.10662 0.02090 -0.09892 -0.00335 36 15 H 1S -0.05952 -0.06495 -0.07331 0.13457 0.02452 37 16 C 1S -0.00806 0.01464 -0.01373 -0.02609 -0.02731 38 1PX 0.32673 0.01980 -0.07670 -0.12536 -0.00595 39 1PY 0.01035 -0.38219 -0.14731 0.01174 0.00329 40 1PZ -0.20216 0.03909 0.03461 -0.04588 0.06230 41 17 H 1S -0.27549 -0.10663 0.02090 0.09892 -0.00333 42 18 H 1S 0.05952 -0.06496 -0.07330 -0.13457 0.02450 43 19 O 1S -0.00472 0.01626 -0.00316 0.00602 -0.00173 44 1PX -0.13245 -0.10047 0.18315 -0.10314 -0.23887 45 1PY 0.03943 -0.03583 -0.00338 -0.00164 0.01287 46 1PZ -0.22874 -0.12373 0.28269 -0.12169 -0.30139 47 20 O 1S 0.00472 0.01626 -0.00316 -0.00602 -0.00173 48 1PX 0.13245 -0.10047 0.18315 0.10319 -0.23885 49 1PY 0.03943 0.03583 0.00338 -0.00163 -0.01287 50 1PZ 0.22875 -0.12373 0.28269 0.12175 -0.30137 51 21 C 1S 0.00000 -0.01465 0.00326 0.00000 0.02336 52 1PX 0.00000 0.04338 -0.09902 -0.00001 0.09255 53 1PY 0.01704 0.00000 0.00000 0.00797 0.00000 54 1PZ 0.00000 0.14754 -0.17302 0.00000 0.04132 55 22 H 1S 0.00000 -0.09696 0.16400 0.00001 -0.13193 56 23 H 1S 0.00000 0.12830 -0.19055 -0.00001 0.12306 31 32 33 34 35 V V V V V Eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 1 1 C 1S -0.00949 0.00183 0.00059 -0.00891 -0.03849 2 1PX -0.29742 -0.20779 -0.10867 0.02409 -0.31764 3 1PY -0.01244 -0.04192 0.00401 -0.00090 -0.00243 4 1PZ -0.26518 -0.19447 -0.08888 0.01222 -0.31252 5 2 C 1S 0.01167 -0.08548 -0.00782 0.00913 -0.06426 6 1PX -0.00904 0.46493 0.03571 -0.02506 0.33840 7 1PY -0.00670 0.16420 0.01004 -0.00576 0.12356 8 1PZ -0.02257 0.29568 0.01344 -0.01312 0.18228 9 3 C 1S -0.01171 -0.08548 0.00782 0.00913 0.06426 10 1PX 0.00923 0.46493 -0.03571 -0.02506 -0.33840 11 1PY -0.00676 -0.16420 0.01004 0.00576 0.12356 12 1PZ 0.02269 0.29567 -0.01344 -0.01312 -0.18227 13 4 C 1S 0.00949 0.00183 -0.00059 -0.00891 0.03849 14 1PX 0.29733 -0.20792 0.10867 0.02409 0.31764 15 1PY -0.01243 0.04192 0.00401 0.00090 -0.00243 16 1PZ 0.26510 -0.19458 0.08888 0.01222 0.31252 17 5 H 1S 0.00557 -0.03713 -0.00099 0.00224 -0.00832 18 6 H 1S -0.00558 -0.03713 0.00099 0.00224 0.00832 19 7 C 1S -0.14027 0.03609 0.06167 -0.14434 0.06311 20 1PX -0.31001 0.20030 -0.31342 0.23754 0.26490 21 1PY -0.11504 0.02795 0.14000 -0.08398 0.03812 22 1PZ -0.38420 0.12712 0.09160 -0.18434 0.18817 23 8 H 1S 0.09980 0.03808 -0.08549 0.01404 -0.01666 24 9 C 1S 0.14028 0.03603 -0.06167 -0.14434 -0.06311 25 1PX 0.31010 0.20018 0.31342 0.23754 -0.26490 26 1PY -0.11506 -0.02790 0.14000 0.08398 0.03812 27 1PZ 0.38425 0.12696 -0.09160 -0.18434 -0.18817 28 10 H 1S -0.09978 0.03812 0.08549 0.01404 0.01666 29 11 H 1S -0.01001 0.01213 0.00011 -0.00023 0.02689 30 12 H 1S 0.01001 0.01212 -0.00011 -0.00023 -0.02689 31 13 C 1S -0.02875 0.02143 0.00256 0.00748 0.00622 32 1PX -0.01694 -0.01441 -0.01597 -0.00829 -0.00962 33 1PY 0.02899 0.02178 0.00743 -0.00517 0.08131 34 1PZ 0.06269 -0.03221 0.01851 0.00201 0.03776 35 14 H 1S 0.00493 0.03919 -0.00510 -0.00523 -0.02795 36 15 H 1S 0.01090 -0.08945 0.00337 -0.00192 0.06961 37 16 C 1S 0.02876 0.02142 -0.00256 0.00748 -0.00622 38 1PX 0.01694 -0.01442 0.01597 -0.00829 0.00962 39 1PY 0.02899 -0.02180 0.00743 0.00517 0.08131 40 1PZ -0.06270 -0.03219 -0.01851 0.00201 -0.03776 41 17 H 1S -0.00492 0.03919 0.00510 -0.00523 0.02795 42 18 H 1S -0.01093 -0.08944 -0.00337 -0.00192 -0.06961 43 19 O 1S -0.05050 0.01111 0.19323 0.16563 -0.01845 44 1PX -0.11897 0.00014 -0.03125 0.12049 0.04346 45 1PY -0.08178 0.01355 0.30105 0.40804 -0.02591 46 1PZ -0.10323 -0.07353 0.01364 -0.07671 0.05651 47 20 O 1S 0.05051 0.01108 -0.19323 0.16563 0.01845 48 1PX 0.11897 0.00009 0.03125 0.12049 -0.04345 49 1PY -0.08179 -0.01352 0.30105 -0.40804 -0.02591 50 1PZ 0.10319 -0.07357 -0.01363 -0.07672 -0.05651 51 21 C 1S 0.00000 0.01097 0.00000 -0.32598 0.00000 52 1PX 0.00000 0.00953 0.00000 -0.35095 0.00000 53 1PY -0.16371 0.00004 0.65037 0.00000 -0.04094 54 1PZ 0.00000 -0.01919 0.00000 0.29231 0.00000 55 22 H 1S 0.00000 -0.00629 0.00000 0.09261 0.00000 56 23 H 1S 0.00001 0.02481 0.00000 0.08408 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 1 1 C 1S -0.00537 0.00983 -0.00043 0.00023 -0.00457 2 1PX 0.01871 0.02551 -0.10636 0.02160 -0.01262 3 1PY 0.00260 0.12896 0.01434 -0.01567 0.02385 4 1PZ 0.01336 0.06661 0.06649 0.00847 -0.00405 5 2 C 1S 0.00417 -0.07540 0.17604 -0.00235 -0.00745 6 1PX -0.02841 -0.05752 -0.15628 -0.00848 -0.00461 7 1PY -0.00638 0.13093 -0.13338 -0.00881 0.00539 8 1PZ -0.01758 -0.15167 0.39506 -0.02090 -0.00648 9 3 C 1S 0.00417 0.07541 0.17604 0.00235 0.00745 10 1PX -0.02841 0.05752 -0.15628 0.00848 0.00461 11 1PY 0.00638 0.13093 0.13337 -0.00881 0.00539 12 1PZ -0.01757 0.15169 0.39506 0.02090 0.00648 13 4 C 1S -0.00537 -0.00983 -0.00043 -0.00023 0.00457 14 1PX 0.01871 -0.02552 -0.10636 -0.02160 0.01262 15 1PY -0.00260 0.12896 -0.01434 -0.01567 0.02385 16 1PZ 0.01336 -0.06660 0.06649 -0.00847 0.00405 17 5 H 1S 0.00348 -0.06588 0.14794 -0.00090 -0.00663 18 6 H 1S 0.00348 0.06589 0.14794 0.00090 0.00663 19 7 C 1S -0.13382 -0.00736 0.00389 -0.41091 -0.29486 20 1PX 0.25376 -0.00718 -0.00311 0.27595 -0.17499 21 1PY -0.11316 0.00825 0.00496 0.13033 0.48633 22 1PZ -0.25971 -0.00856 -0.01795 -0.14442 0.20257 23 8 H 1S -0.13066 -0.00641 -0.01164 0.10766 0.13443 24 9 C 1S -0.13382 0.00736 0.00389 0.41092 0.29486 25 1PX 0.25376 0.00718 -0.00310 -0.27595 0.17499 26 1PY 0.11316 0.00825 -0.00496 0.13032 0.48633 27 1PZ -0.25970 0.00856 -0.01795 0.14443 -0.20256 28 10 H 1S -0.13066 0.00641 -0.01164 -0.10766 -0.13443 29 11 H 1S 0.00470 0.14436 0.00277 -0.00079 0.01745 30 12 H 1S 0.00470 -0.14436 0.00278 0.00079 -0.01745 31 13 C 1S -0.00011 0.14773 -0.13340 -0.01457 -0.01617 32 1PX 0.00533 -0.02831 -0.10865 -0.00318 -0.00088 33 1PY -0.00057 0.60261 0.09773 -0.00716 -0.01901 34 1PZ -0.00448 0.10816 0.40902 0.01345 0.01147 35 14 H 1S 0.00277 0.06792 -0.10962 0.00048 0.00335 36 15 H 1S 0.00262 0.03863 -0.11099 -0.00021 -0.00325 37 16 C 1S -0.00011 -0.14774 -0.13339 0.01457 0.01617 38 1PX 0.00533 0.02830 -0.10865 0.00318 0.00088 39 1PY 0.00057 0.60260 -0.09777 -0.00716 -0.01901 40 1PZ -0.00448 -0.10814 0.40902 -0.01344 -0.01147 41 17 H 1S 0.00276 -0.06793 -0.10962 -0.00048 -0.00335 42 18 H 1S 0.00262 -0.03864 -0.11099 0.00021 0.00325 43 19 O 1S 0.02541 0.00023 0.00244 -0.02542 0.02592 44 1PX 0.32081 -0.00211 0.00719 -0.28741 0.16777 45 1PY -0.14887 -0.00095 -0.00007 -0.02098 -0.09287 46 1PZ -0.23277 -0.00211 0.00145 0.23108 -0.11920 47 20 O 1S 0.02541 -0.00023 0.00244 0.02542 -0.02592 48 1PX 0.32081 0.00211 0.00719 0.28741 -0.16777 49 1PY 0.14888 -0.00095 0.00007 -0.02098 -0.09287 50 1PZ -0.23277 0.00211 0.00145 -0.23108 0.11920 51 21 C 1S 0.25700 0.00000 0.03047 0.00000 0.00000 52 1PX 0.34778 0.00000 -0.00258 0.00000 0.00000 53 1PY 0.00000 0.00207 0.00000 0.36509 -0.25739 54 1PZ -0.27888 0.00000 0.02427 0.00000 0.00000 55 22 H 1S 0.08989 0.00000 -0.01693 0.00000 0.00000 56 23 H 1S 0.06631 0.00000 -0.03552 0.00000 0.00000 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 -0.02209 0.08067 -0.09322 0.01057 -0.16809 2 1PX 0.00865 -0.09442 -0.14019 -0.00813 0.26112 3 1PY -0.01274 -0.13671 0.53664 0.00547 -0.11084 4 1PZ -0.01063 0.03756 0.07870 0.00406 -0.25807 5 2 C 1S 0.03135 0.17598 -0.02101 -0.01075 0.30874 6 1PX -0.00447 -0.11502 -0.19569 0.00411 0.18060 7 1PY -0.03637 -0.13557 0.15533 0.01692 -0.21211 8 1PZ 0.01745 0.32014 0.19975 0.00332 -0.11325 9 3 C 1S 0.03135 -0.17598 0.02100 -0.01075 0.30874 10 1PX -0.00448 0.11502 0.19568 0.00411 0.18060 11 1PY 0.03637 -0.13557 0.15533 -0.01692 0.21211 12 1PZ 0.01745 -0.32014 -0.19975 0.00332 -0.11325 13 4 C 1S -0.02209 -0.08067 0.09323 0.01056 -0.16809 14 1PX 0.00865 0.09442 0.14019 -0.00813 0.26112 15 1PY 0.01274 -0.13671 0.53664 -0.00548 0.11086 16 1PZ -0.01063 -0.03756 -0.07870 0.00406 -0.25807 17 5 H 1S 0.01497 0.10617 -0.07527 -0.00473 -0.13723 18 6 H 1S 0.01497 -0.10617 0.07527 -0.00473 -0.13723 19 7 C 1S 0.00509 -0.02528 0.00155 0.00372 0.02888 20 1PX -0.04782 -0.01222 0.01991 -0.00605 -0.00731 21 1PY 0.01032 0.02853 -0.01494 0.00472 0.02630 22 1PZ 0.04069 -0.01971 -0.01709 0.02322 -0.03453 23 8 H 1S 0.03386 0.00189 -0.00466 0.01225 -0.05925 24 9 C 1S 0.00509 0.02528 -0.00155 0.00372 0.02888 25 1PX -0.04782 0.01222 -0.01991 -0.00605 -0.00731 26 1PY -0.01032 0.02853 -0.01494 -0.00472 -0.02630 27 1PZ 0.04069 0.01971 0.01709 0.02322 -0.03453 28 10 H 1S 0.03386 -0.00189 0.00466 0.01225 -0.05925 29 11 H 1S 0.01038 0.00199 0.16733 -0.00730 -0.02035 30 12 H 1S 0.01038 -0.00199 -0.16733 -0.00730 -0.02036 31 13 C 1S -0.05749 0.27267 -0.03012 0.01627 -0.05819 32 1PX 0.09068 0.09635 0.06508 -0.05162 0.13999 33 1PY 0.03135 0.15985 -0.14991 -0.00950 0.02726 34 1PZ 0.03417 -0.41108 -0.08436 -0.01296 0.14297 35 14 H 1S 0.10004 0.05180 0.06768 -0.05457 0.17877 36 15 H 1S -0.04354 0.07210 -0.01842 0.03376 -0.15624 37 16 C 1S -0.05749 -0.27267 0.03013 0.01627 -0.05819 38 1PX 0.09068 -0.09635 -0.06508 -0.05162 0.13999 39 1PY -0.03135 0.15985 -0.14991 0.00951 -0.02727 40 1PZ 0.03417 0.41109 0.08435 -0.01296 0.14297 41 17 H 1S 0.10004 -0.05180 -0.06768 -0.05457 0.17877 42 18 H 1S -0.04354 -0.07210 0.01843 0.03376 -0.15624 43 19 O 1S -0.03143 -0.00023 -0.00371 -0.00744 0.00261 44 1PX -0.04987 -0.00673 -0.01448 -0.06629 -0.00180 45 1PY -0.00664 -0.00505 0.00133 -0.00129 0.00426 46 1PZ 0.05714 -0.00275 0.00994 -0.04642 -0.00233 47 20 O 1S -0.03143 0.00023 0.00371 -0.00744 0.00261 48 1PX -0.04987 0.00673 0.01448 -0.06629 -0.00180 49 1PY 0.00664 -0.00505 0.00133 0.00129 -0.00426 50 1PZ 0.05714 0.00275 -0.00994 -0.04642 -0.00233 51 21 C 1S -0.48801 0.00000 0.00000 -0.11376 0.05441 52 1PX 0.20074 0.00000 0.00000 0.48003 0.00355 53 1PY 0.00000 0.00185 0.01686 0.00000 0.00000 54 1PZ -0.33583 0.00000 0.00000 0.44853 0.08367 55 22 H 1S 0.40687 0.00000 0.00000 0.61686 -0.00831 56 23 H 1S 0.60037 0.00000 0.00000 -0.37965 -0.12487 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 0.04254 -0.04744 -0.05173 -0.41139 -0.17387 2 1PX -0.12527 0.01526 0.02697 0.12981 -0.04907 3 1PY 0.03201 -0.02175 -0.00567 0.04708 -0.09447 4 1PZ 0.14399 0.00548 -0.02691 -0.08503 0.05061 5 2 C 1S -0.17502 -0.02303 0.06701 0.33511 -0.16753 6 1PX -0.11656 0.00411 0.02393 0.12704 0.11203 7 1PY 0.05908 -0.10410 0.02184 0.00554 -0.31628 8 1PZ 0.00175 -0.01718 -0.02746 -0.12876 -0.00108 9 3 C 1S -0.17502 -0.02303 -0.06702 -0.33511 -0.16754 10 1PX -0.11656 0.00411 -0.02393 -0.12704 0.11203 11 1PY -0.05908 0.10409 0.02184 0.00552 0.31628 12 1PZ 0.00175 -0.01718 0.02746 0.12876 -0.00107 13 4 C 1S 0.04254 -0.04744 0.05173 0.41139 -0.17385 14 1PX -0.12527 0.01526 -0.02697 -0.12982 -0.04908 15 1PY -0.03202 0.02176 -0.00567 0.04707 0.09448 16 1PZ 0.14399 0.00547 0.02691 0.08503 0.05062 17 5 H 1S 0.11816 0.03728 0.01894 0.18669 0.22846 18 6 H 1S 0.11816 0.03728 -0.01894 -0.18670 0.22846 19 7 C 1S 0.03058 -0.29945 0.11902 -0.02609 0.05789 20 1PX 0.01383 -0.04556 0.09088 -0.03656 0.01148 21 1PY 0.02696 -0.27549 0.34086 -0.06159 0.06122 22 1PZ -0.01912 0.18597 -0.31124 0.03636 -0.03986 23 8 H 1S -0.05938 0.50108 -0.49252 0.08521 -0.10783 24 9 C 1S 0.03058 -0.29945 -0.11904 0.02609 0.05789 25 1PX 0.01383 -0.04556 -0.09088 0.03656 0.01148 26 1PY -0.02695 0.27547 0.34087 -0.06159 -0.06122 27 1PZ -0.01911 0.18595 0.31126 -0.03636 -0.03986 28 10 H 1S -0.05938 0.50106 0.49255 -0.08521 -0.10783 29 11 H 1S 0.06436 0.10236 0.05965 0.25949 0.41765 30 12 H 1S 0.06437 0.10236 -0.05965 -0.25950 0.41765 31 13 C 1S 0.06151 -0.02223 0.00189 0.08801 -0.12987 32 1PX 0.38355 0.04429 -0.01781 -0.08848 -0.04496 33 1PY -0.03417 0.00035 -0.01899 -0.01886 0.04125 34 1PZ 0.05100 0.01764 -0.00391 -0.06446 -0.09308 35 14 H 1S 0.30653 0.05262 -0.02901 -0.14680 0.08187 36 15 H 1S -0.35509 -0.02565 0.00714 0.03095 0.17570 37 16 C 1S 0.06151 -0.02223 -0.00189 -0.08801 -0.12987 38 1PX 0.38355 0.04428 0.01781 0.08848 -0.04496 39 1PY 0.03417 -0.00035 -0.01899 -0.01886 -0.04125 40 1PZ 0.05100 0.01764 0.00391 0.06447 -0.09307 41 17 H 1S 0.30653 0.05261 0.02901 0.14680 0.08188 42 18 H 1S -0.35510 -0.02565 -0.00714 -0.03095 0.17570 43 19 O 1S 0.00320 -0.00212 -0.02447 0.00471 0.00109 44 1PX -0.01073 0.05550 -0.00729 -0.00393 -0.01492 45 1PY 0.01182 -0.04690 -0.05373 0.01101 0.01363 46 1PZ -0.01087 -0.06295 -0.02686 0.00334 0.00599 47 20 O 1S 0.00321 -0.00213 0.02447 -0.00471 0.00109 48 1PX -0.01073 0.05550 0.00729 0.00393 -0.01492 49 1PY -0.01182 0.04690 -0.05373 0.01101 -0.01363 50 1PZ -0.01087 -0.06295 0.02685 -0.00334 0.00599 51 21 C 1S 0.04663 0.07709 0.00000 0.00000 0.00082 52 1PX 0.00432 0.02592 0.00000 0.00000 -0.01176 53 1PY 0.00000 0.00000 -0.05828 0.01135 0.00000 54 1PZ 0.09267 -0.00558 0.00000 0.00000 0.02576 55 22 H 1S -0.00035 -0.02404 0.00000 0.00000 -0.00366 56 23 H 1S -0.13183 -0.04748 0.00000 0.00000 -0.03074 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 -0.04181 -0.20580 -0.31083 0.03028 0.08654 2 1PX 0.00138 -0.08887 -0.15962 -0.15227 -0.20056 3 1PY -0.09054 -0.17999 0.10871 -0.02326 -0.25336 4 1PZ -0.01828 0.10946 0.19187 0.14807 0.24510 5 2 C 1S 0.09362 0.18458 -0.18507 -0.09369 -0.00781 6 1PX 0.07725 0.02561 0.05276 -0.08329 -0.07872 7 1PY 0.05228 0.20409 -0.20875 0.04556 0.32543 8 1PZ -0.00142 -0.03750 -0.03991 0.08572 -0.03260 9 3 C 1S -0.09363 0.18457 0.18508 0.09369 0.00781 10 1PX -0.07725 0.02562 -0.05276 0.08328 0.07870 11 1PY 0.05229 -0.20408 -0.20877 0.04556 0.32543 12 1PZ 0.00142 -0.03751 0.03991 -0.08571 0.03262 13 4 C 1S 0.04181 -0.20582 0.31082 -0.03028 -0.08651 14 1PX -0.00138 -0.08888 0.15961 0.15227 0.20057 15 1PY -0.09054 0.17998 0.10872 -0.02326 -0.25337 16 1PZ 0.01828 0.10947 -0.19186 -0.14807 -0.24511 17 5 H 1S 0.06351 0.33003 0.35430 0.14230 0.27488 18 6 H 1S -0.06351 0.33006 -0.35429 -0.14231 -0.27491 19 7 C 1S 0.00292 -0.01428 0.00690 -0.00474 0.00406 20 1PX 0.00101 -0.00287 0.01419 0.01213 -0.00099 21 1PY 0.00078 -0.01272 0.02186 0.00370 -0.01158 22 1PZ 0.00156 0.00164 -0.00438 -0.00306 0.00903 23 8 H 1S 0.00176 0.01985 -0.02895 -0.00349 0.00983 24 9 C 1S -0.00292 -0.01428 -0.00690 0.00474 -0.00406 25 1PX -0.00101 -0.00287 -0.01419 -0.01212 0.00099 26 1PY 0.00077 0.01271 0.02186 0.00370 -0.01158 27 1PZ -0.00156 0.00164 0.00438 0.00306 -0.00903 28 10 H 1S -0.00176 0.01985 0.02896 0.00349 -0.00983 29 11 H 1S 0.10290 -0.30089 -0.29255 -0.01167 0.25919 30 12 H 1S -0.10289 -0.30091 0.29253 0.01167 -0.25919 31 13 C 1S 0.07006 -0.17832 -0.07976 0.34687 -0.20279 32 1PX 0.43290 0.02845 0.05009 -0.12567 -0.04763 33 1PY -0.01646 0.11686 0.09678 -0.06358 -0.05397 34 1PZ 0.14261 -0.10108 0.01064 0.21317 -0.00597 35 14 H 1S 0.28220 0.19459 0.11915 -0.37973 0.07832 36 15 H 1S -0.40620 0.17555 0.04269 -0.27854 0.13867 37 16 C 1S -0.07006 -0.17833 0.07974 -0.34688 0.20274 38 1PX -0.43290 0.02845 -0.05009 0.12567 0.04764 39 1PY -0.01646 -0.11687 0.09677 -0.06359 -0.05400 40 1PZ -0.14261 -0.10108 -0.01065 -0.21318 0.00596 41 17 H 1S -0.28220 0.19459 -0.11913 0.37974 -0.07828 42 18 H 1S 0.40619 0.17555 -0.04268 0.27856 -0.13863 43 19 O 1S -0.00009 0.00125 -0.00094 -0.00095 0.00030 44 1PX -0.00271 0.00202 0.00144 0.00702 -0.00113 45 1PY 0.00380 -0.00067 -0.00269 -0.00712 0.00350 46 1PZ -0.00369 -0.00978 -0.00165 0.01180 -0.00204 47 20 O 1S 0.00009 0.00125 0.00094 0.00095 -0.00030 48 1PX 0.00271 0.00202 -0.00144 -0.00702 0.00113 49 1PY 0.00380 0.00067 -0.00269 -0.00712 0.00350 50 1PZ 0.00369 -0.00978 0.00165 -0.01180 0.00204 51 21 C 1S 0.00000 0.02495 0.00000 0.00000 0.00000 52 1PX 0.00000 -0.00725 0.00000 0.00000 0.00000 53 1PY 0.00717 0.00000 -0.00113 -0.01216 0.00394 54 1PZ 0.00000 0.02460 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 -0.01282 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 -0.05199 0.00000 0.00000 0.00000 56 V Eigenvalues -- 0.23990 1 1 C 1S -0.21737 2 1PX -0.02921 3 1PY -0.17145 4 1PZ 0.06994 5 2 C 1S 0.02706 6 1PX 0.12053 7 1PY 0.00260 8 1PZ -0.17846 9 3 C 1S 0.02707 10 1PX 0.12054 11 1PY -0.00255 12 1PZ -0.17846 13 4 C 1S -0.21738 14 1PX -0.02918 15 1PY 0.17141 16 1PZ 0.06990 17 5 H 1S 0.26501 18 6 H 1S 0.26496 19 7 C 1S 0.00727 20 1PX -0.00837 21 1PY 0.00431 22 1PZ 0.00741 23 8 H 1S -0.00403 24 9 C 1S 0.00727 25 1PX -0.00837 26 1PY -0.00431 27 1PZ 0.00741 28 10 H 1S -0.00403 29 11 H 1S -0.01469 30 12 H 1S -0.01472 31 13 C 1S 0.31626 32 1PX -0.06473 33 1PY -0.18802 34 1PZ 0.08948 35 14 H 1S -0.30360 36 15 H 1S -0.23669 37 16 C 1S 0.31627 38 1PX -0.06472 39 1PY 0.18802 40 1PZ 0.08948 41 17 H 1S -0.30360 42 18 H 1S -0.23670 43 19 O 1S -0.00268 44 1PX 0.00289 45 1PY -0.00667 46 1PZ 0.01518 47 20 O 1S -0.00268 48 1PX 0.00289 49 1PY 0.00667 50 1PZ 0.01518 51 21 C 1S -0.02696 52 1PX 0.01301 53 1PY 0.00000 54 1PZ -0.03741 55 22 H 1S 0.01445 56 23 H 1S 0.07144 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10313 2 1PX 0.04832 1.02338 3 1PY 0.03876 0.02677 1.00411 4 1PZ -0.03296 0.00961 -0.01639 1.07076 5 2 C 1S 0.29511 -0.37192 0.21993 0.25789 1.12205 6 1PX 0.34399 0.13071 0.30436 0.62480 -0.02738 7 1PY -0.23390 0.33892 -0.04037 -0.10231 0.05339 8 1PZ -0.26486 0.51631 -0.16709 0.08996 -0.00845 9 3 C 1S 0.00142 0.00025 0.00289 -0.00484 -0.03743 10 1PX -0.00388 -0.00794 0.02124 -0.03310 0.03738 11 1PY -0.00607 -0.01197 0.00813 0.01240 -0.03310 12 1PZ -0.00256 -0.01449 -0.00675 -0.01369 0.01588 13 4 C 1S 0.28542 0.02249 -0.48681 0.02325 0.00142 14 1PX 0.02248 0.37319 -0.02442 0.25366 0.00025 15 1PY 0.48681 0.02442 -0.64926 0.00727 -0.00289 16 1PZ 0.02325 0.25365 -0.00728 0.33117 -0.00484 17 5 H 1S 0.57342 0.42919 0.39975 -0.53919 -0.02059 18 6 H 1S -0.01553 -0.00487 0.01930 -0.00404 0.03788 19 7 C 1S -0.00879 0.01218 -0.00135 0.00840 0.02825 20 1PX 0.00209 -0.01335 0.00047 -0.01361 0.10313 21 1PY -0.00666 0.02097 0.00158 0.01291 0.02271 22 1PZ -0.00464 -0.00552 0.00054 -0.02058 0.09722 23 8 H 1S 0.00218 0.03705 0.00786 0.03170 -0.00255 24 9 C 1S -0.00698 0.05389 0.00763 0.04424 -0.00494 25 1PX -0.01119 0.15569 0.01675 0.12990 -0.01442 26 1PY 0.00157 -0.03157 -0.00529 -0.02764 0.00183 27 1PZ -0.01046 0.14881 0.01992 0.12502 -0.01652 28 10 H 1S 0.00088 -0.01571 -0.00222 -0.01509 0.01299 29 11 H 1S 0.04534 0.00315 -0.06535 0.00571 0.01632 30 12 H 1S -0.01937 0.02774 -0.00939 -0.00572 0.56744 31 13 C 1S -0.02067 0.00076 0.00943 -0.01631 0.00229 32 1PX -0.00382 -0.01312 0.00175 -0.01039 -0.00480 33 1PY -0.01016 0.04404 -0.00829 0.01893 -0.00146 34 1PZ 0.01843 0.02927 -0.01935 0.03145 0.00191 35 14 H 1S 0.00509 -0.00065 -0.00214 0.00025 0.02400 36 15 H 1S 0.00465 0.00351 -0.00170 0.00866 0.01363 37 16 C 1S -0.00116 0.00311 0.00234 -0.01370 0.22988 38 1PX -0.01311 -0.01250 -0.01635 -0.02973 0.11858 39 1PY 0.00123 0.00312 0.00458 -0.01468 0.15991 40 1PZ 0.00670 -0.05210 0.00437 -0.00757 -0.44245 41 17 H 1S 0.03663 -0.00489 0.02869 0.05463 -0.00544 42 18 H 1S 0.00195 -0.06643 -0.00547 -0.05364 -0.00337 43 19 O 1S -0.00017 -0.00318 -0.00117 -0.00368 0.00075 44 1PX 0.00493 -0.05578 -0.00662 -0.04616 0.00475 45 1PY 0.00121 -0.00863 -0.00162 -0.00745 0.00137 46 1PZ 0.00052 -0.04975 -0.00469 -0.04290 -0.00091 47 20 O 1S 0.00434 -0.00422 0.00182 0.00187 -0.00261 48 1PX 0.00960 0.01413 0.00543 0.02469 -0.02809 49 1PY -0.00458 0.00214 -0.00299 -0.00376 -0.00071 50 1PZ -0.00306 0.01085 -0.00115 0.00872 -0.02867 51 21 C 1S -0.00174 0.00758 -0.00074 0.00390 0.00191 52 1PX -0.00196 0.00839 -0.00044 0.00497 0.00232 53 1PY -0.00347 -0.00163 -0.00264 -0.00697 0.00321 54 1PZ 0.00051 -0.00894 -0.00053 -0.00737 -0.00205 55 22 H 1S 0.00226 -0.00786 0.00005 -0.00399 -0.00319 56 23 H 1S 0.00034 0.00521 0.00102 0.00494 0.00266 6 7 8 9 10 6 1PX 0.94919 7 1PY -0.01403 1.04517 8 1PZ -0.00951 -0.00914 0.96439 9 3 C 1S 0.03738 0.03310 0.01588 1.12205 10 1PX -0.21325 -0.07488 -0.12317 -0.02738 0.94919 11 1PY 0.07488 0.03494 0.04529 -0.05339 0.01403 12 1PZ -0.12317 -0.04529 -0.12707 -0.00845 -0.00951 13 4 C 1S -0.00388 0.00607 -0.00256 0.29511 0.34398 14 1PX -0.00794 0.01197 -0.01449 -0.37192 0.13071 15 1PY -0.02124 0.00813 0.00675 -0.21993 -0.30437 16 1PZ -0.03310 -0.01240 -0.01369 0.25789 0.62479 17 5 H 1S -0.00937 0.01513 0.01077 0.03788 0.06152 18 6 H 1S 0.06152 -0.02114 -0.02205 -0.02059 -0.00937 19 7 C 1S -0.12779 -0.05797 -0.07251 -0.00494 0.00385 20 1PX -0.30558 -0.13205 -0.20620 -0.01442 -0.00520 21 1PY -0.08390 -0.01962 -0.04759 -0.00183 -0.01621 22 1PZ -0.28093 -0.09979 -0.15715 -0.01652 0.01289 23 8 H 1S 0.00779 0.00832 -0.00334 0.01299 -0.04385 24 9 C 1S 0.00385 0.00752 0.00192 0.02825 -0.12779 25 1PX -0.00520 -0.00721 -0.00489 0.10313 -0.30558 26 1PY 0.01621 0.01068 0.01219 -0.02270 0.08390 27 1PZ 0.01289 0.00107 0.00681 0.09722 -0.28093 28 10 H 1S -0.04385 -0.01864 -0.02666 -0.00255 0.00779 29 11 H 1S -0.01375 -0.01227 -0.00621 0.56744 -0.11246 30 12 H 1S -0.11246 0.79221 -0.06931 0.01632 -0.01375 31 13 C 1S -0.00074 0.00639 0.00161 0.22988 -0.12797 32 1PX 0.01766 0.00324 0.00898 0.11859 0.06888 33 1PY -0.00632 0.01293 -0.02281 -0.15991 0.05160 34 1PZ 0.01005 0.01534 0.01813 -0.44245 0.23517 35 14 H 1S -0.02092 -0.01946 0.02003 -0.00544 -0.01535 36 15 H 1S 0.02254 -0.00065 0.05127 -0.00337 0.03832 37 16 C 1S -0.12797 -0.19608 0.35816 0.00229 -0.00074 38 1PX 0.06889 -0.06796 0.19569 -0.00480 0.01766 39 1PY -0.05160 -0.02005 0.26369 0.00146 0.00632 40 1PZ 0.23517 0.31024 -0.51489 0.00191 0.01005 41 17 H 1S -0.01535 0.00245 -0.00422 0.02400 -0.02092 42 18 H 1S 0.03832 0.01367 0.02066 0.01363 0.02254 43 19 O 1S -0.00380 -0.00148 -0.00227 -0.00261 0.00407 44 1PX -0.01079 -0.00625 -0.00980 -0.02809 0.06427 45 1PY -0.00906 -0.00510 -0.00620 0.00071 0.00811 46 1PZ 0.01455 0.00884 0.00922 -0.02867 0.07944 47 20 O 1S 0.00407 -0.00315 -0.00265 0.00075 -0.00380 48 1PX 0.06427 0.02177 0.03691 0.00475 -0.01079 49 1PY -0.00811 -0.00004 0.00444 -0.00137 0.00906 50 1PZ 0.07944 0.03378 0.05580 -0.00091 0.01455 51 21 C 1S -0.01022 -0.00351 -0.00523 0.00191 -0.01022 52 1PX -0.01026 -0.00321 -0.00503 0.00232 -0.01026 53 1PY -0.01314 -0.00147 -0.00334 -0.00321 0.01314 54 1PZ 0.01095 0.00280 0.00577 -0.00204 0.01095 55 22 H 1S 0.00999 0.00284 0.00586 -0.00319 0.00999 56 23 H 1S -0.01061 -0.00516 -0.00842 0.00266 -0.01061 11 12 13 14 15 11 1PY 1.04517 12 1PZ 0.00914 0.96439 13 4 C 1S 0.23390 -0.26486 1.10313 14 1PX -0.33892 0.51630 0.04832 1.02338 15 1PY -0.04037 0.16709 -0.03876 -0.02677 1.00411 16 1PZ 0.10231 0.08996 -0.03297 0.00961 0.01639 17 5 H 1S 0.02114 -0.02205 -0.01553 -0.00487 -0.01930 18 6 H 1S -0.01513 0.01077 0.57342 0.42920 -0.39974 19 7 C 1S -0.00752 0.00192 -0.00698 0.05389 -0.00763 20 1PX 0.00721 -0.00489 -0.01119 0.15569 -0.01675 21 1PY 0.01068 -0.01219 -0.00157 0.03157 -0.00529 22 1PZ -0.00107 0.00681 -0.01046 0.14881 -0.01992 23 8 H 1S 0.01864 -0.02666 0.00089 -0.01571 0.00222 24 9 C 1S 0.05796 -0.07251 -0.00879 0.01218 0.00135 25 1PX 0.13205 -0.20620 0.00209 -0.01335 -0.00047 26 1PY -0.01962 0.04759 0.00666 -0.02097 0.00158 27 1PZ 0.09979 -0.15715 -0.00464 -0.00552 -0.00054 28 10 H 1S -0.00832 -0.00334 0.00218 0.03705 -0.00786 29 11 H 1S -0.79221 -0.06931 -0.01937 0.02774 0.00939 30 12 H 1S 0.01227 -0.00621 0.04534 0.00315 0.06535 31 13 C 1S 0.19608 0.35816 -0.00116 0.00311 -0.00234 32 1PX 0.06796 0.19570 -0.01311 -0.01250 0.01635 33 1PY -0.02005 -0.26368 -0.00123 -0.00312 0.00458 34 1PZ -0.31024 -0.51489 0.00670 -0.05210 -0.00437 35 14 H 1S -0.00245 -0.00422 0.03663 -0.00489 -0.02869 36 15 H 1S -0.01367 0.02066 0.00195 -0.06643 0.00547 37 16 C 1S -0.00639 0.00161 -0.02067 0.00076 -0.00943 38 1PX -0.00324 0.00898 -0.00382 -0.01312 -0.00175 39 1PY 0.01293 0.02281 0.01016 -0.04404 -0.00829 40 1PZ -0.01534 0.01813 0.01843 0.02927 0.01935 41 17 H 1S 0.01946 0.02003 0.00509 -0.00065 0.00214 42 18 H 1S 0.00065 0.05127 0.00465 0.00351 0.00170 43 19 O 1S 0.00315 -0.00265 0.00434 -0.00422 -0.00182 44 1PX -0.02177 0.03692 0.00960 0.01413 -0.00543 45 1PY -0.00004 -0.00444 0.00458 -0.00214 -0.00299 46 1PZ -0.03378 0.05580 -0.00306 0.01085 0.00115 47 20 O 1S 0.00148 -0.00227 -0.00017 -0.00318 0.00117 48 1PX 0.00625 -0.00980 0.00493 -0.05578 0.00662 49 1PY -0.00510 0.00620 -0.00121 0.00863 -0.00162 50 1PZ -0.00884 0.00922 0.00052 -0.04975 0.00469 51 21 C 1S 0.00351 -0.00523 -0.00174 0.00758 0.00074 52 1PX 0.00321 -0.00503 -0.00196 0.00839 0.00044 53 1PY -0.00147 0.00334 0.00347 0.00163 -0.00264 54 1PZ -0.00280 0.00577 0.00051 -0.00894 0.00053 55 22 H 1S -0.00284 0.00586 0.00226 -0.00786 -0.00005 56 23 H 1S 0.00516 -0.00842 0.00034 0.00521 -0.00102 16 17 18 19 20 16 1PZ 1.07076 17 5 H 1S -0.00404 0.85787 18 6 H 1S -0.53919 -0.01407 0.85787 19 7 C 1S 0.04424 0.00694 0.00332 1.13192 20 1PX 0.12989 0.02073 0.00636 0.11102 0.90475 21 1PY 0.02764 0.00250 -0.00044 0.02423 0.08906 22 1PZ 0.12502 0.01829 0.00322 -0.08045 0.12017 23 8 H 1S -0.01509 0.00613 0.00374 0.61663 0.19822 24 9 C 1S 0.00840 0.00332 0.00694 0.32750 0.07619 25 1PX -0.01361 0.00636 0.02073 0.07619 0.43213 26 1PY -0.01291 0.00044 -0.00250 0.48901 -0.03164 27 1PZ -0.02058 0.00322 0.01829 0.05396 0.26100 28 10 H 1S 0.03170 0.00374 0.00613 -0.04414 -0.00490 29 11 H 1S -0.00572 -0.01271 -0.01365 0.00775 -0.01189 30 12 H 1S 0.00572 -0.01365 -0.01271 -0.00364 -0.00916 31 13 C 1S -0.01370 0.00816 0.03884 -0.01114 -0.02328 32 1PX -0.02973 -0.00080 0.01765 -0.00253 -0.00722 33 1PY 0.01468 0.00361 -0.02185 -0.00280 -0.00836 34 1PZ -0.00757 -0.00667 -0.06699 0.01212 0.03737 35 14 H 1S 0.05463 0.00792 -0.00875 0.00260 0.00177 36 15 H 1S -0.05364 0.00061 -0.00055 0.00512 0.01080 37 16 C 1S -0.01631 0.03884 0.00816 -0.00142 -0.00777 38 1PX -0.01039 0.01765 -0.00080 0.00716 0.02715 39 1PY -0.01893 0.02185 -0.00361 0.00161 0.00072 40 1PZ 0.03145 -0.06699 -0.00667 -0.00403 0.01305 41 17 H 1S 0.00025 -0.00875 0.00792 -0.00346 -0.02838 42 18 H 1S 0.00866 -0.00055 0.00061 0.01717 0.04754 43 19 O 1S 0.00187 0.00067 -0.00014 0.01730 0.02825 44 1PX 0.02469 0.00020 -0.00452 -0.01368 -0.11775 45 1PY 0.00376 0.00045 -0.00037 -0.06932 0.01210 46 1PZ 0.00872 -0.00185 -0.00571 -0.02910 -0.06671 47 20 O 1S -0.00368 -0.00014 0.00067 0.08770 -0.22708 48 1PX -0.04616 -0.00452 0.00020 0.32832 -0.32206 49 1PY 0.00745 0.00037 -0.00045 -0.16229 0.27076 50 1PZ -0.04290 -0.00571 -0.00185 -0.20587 0.43379 51 21 C 1S 0.00390 0.00062 0.00062 0.02066 -0.02162 52 1PX 0.00497 0.00044 0.00044 0.00151 0.01414 53 1PY 0.00697 0.00124 -0.00124 0.04165 0.04743 54 1PZ -0.00737 -0.00037 -0.00037 -0.00456 -0.01911 55 22 H 1S -0.00399 -0.00077 -0.00077 0.02860 -0.04288 56 23 H 1S 0.00494 0.00087 0.00087 0.02509 -0.03183 21 22 23 24 25 21 1PY 0.97694 22 1PZ -0.05750 0.97949 23 8 H 1S 0.50309 -0.51563 0.82325 24 9 C 1S -0.48901 0.05396 -0.04414 1.13192 25 1PX 0.03164 0.26100 -0.00490 0.11102 0.90475 26 1PY -0.61495 -0.08240 -0.02909 -0.02423 -0.08906 27 1PZ 0.08239 0.38903 -0.03924 -0.08045 0.12017 28 10 H 1S 0.02909 -0.03923 0.01555 0.61663 0.19823 29 11 H 1S -0.01312 -0.00988 -0.00175 -0.00364 -0.00916 30 12 H 1S 0.00414 0.00258 0.01055 0.00775 -0.01189 31 13 C 1S -0.00298 -0.02214 0.00568 -0.00142 -0.00777 32 1PX 0.00157 -0.00734 0.00183 0.00716 0.02715 33 1PY -0.00275 -0.00172 0.00164 -0.00161 -0.00072 34 1PZ 0.00717 0.03184 -0.00434 -0.00403 0.01305 35 14 H 1S -0.00238 0.00347 -0.00208 -0.00346 -0.02838 36 15 H 1S 0.00232 0.00881 0.00381 0.01717 0.04754 37 16 C 1S 0.00003 -0.00079 -0.00003 -0.01114 -0.02328 38 1PX 0.00535 0.00660 0.00163 -0.00253 -0.00722 39 1PY 0.00444 -0.00132 0.00108 0.00280 0.00836 40 1PZ 0.00081 0.00005 0.00179 0.01212 0.03737 41 17 H 1S -0.00223 -0.01368 0.00657 0.00260 0.00177 42 18 H 1S 0.00801 0.03816 -0.00156 0.00512 0.01080 43 19 O 1S -0.03360 -0.02519 0.02250 0.08770 -0.22708 44 1PX 0.02165 -0.06200 0.05538 0.32832 -0.32206 45 1PY 0.03914 -0.02160 0.04225 0.16230 -0.27076 46 1PZ -0.05431 -0.11452 -0.01226 -0.20587 0.43379 47 20 O 1S 0.09777 0.17649 -0.00951 0.01730 0.02825 48 1PX 0.23340 0.45401 -0.00492 -0.01368 -0.11775 49 1PY 0.02734 -0.20090 0.04044 0.06932 -0.01210 50 1PZ -0.14029 -0.10513 0.02735 -0.02910 -0.06671 51 21 C 1S 0.05151 0.03386 0.04573 0.02066 -0.02162 52 1PX 0.02559 -0.00023 0.04742 0.00151 0.01414 53 1PY -0.01974 -0.05642 0.07367 -0.04165 -0.04743 54 1PZ -0.02517 -0.01091 -0.03651 -0.00456 -0.01911 55 22 H 1S 0.00941 0.02796 0.00121 0.02860 -0.04288 56 23 H 1S 0.00863 0.02728 -0.00598 0.02509 -0.03183 26 27 28 29 30 26 1PY 0.97694 27 1PZ 0.05750 0.97949 28 10 H 1S -0.50309 -0.51563 0.82325 29 11 H 1S -0.00414 0.00258 0.01055 0.87018 30 12 H 1S 0.01312 -0.00988 -0.00175 0.00758 0.87018 31 13 C 1S -0.00003 -0.00079 -0.00003 -0.02141 0.03418 32 1PX -0.00535 0.00660 0.00163 -0.00547 0.00206 33 1PY 0.00444 0.00132 -0.00108 0.00490 0.06295 34 1PZ -0.00081 0.00005 0.00179 0.02920 -0.00351 35 14 H 1S 0.00223 -0.01368 0.00657 -0.00556 -0.00726 36 15 H 1S -0.00801 0.03816 -0.00156 0.00526 -0.00390 37 16 C 1S 0.00298 -0.02214 0.00568 0.03418 -0.02141 38 1PX -0.00157 -0.00733 0.00183 0.00206 -0.00547 39 1PY -0.00275 0.00172 -0.00164 -0.06295 -0.00490 40 1PZ -0.00717 0.03184 -0.00434 -0.00351 0.02920 41 17 H 1S 0.00238 0.00347 -0.00208 -0.00726 -0.00556 42 18 H 1S -0.00232 0.00881 0.00381 -0.00390 0.00526 43 19 O 1S -0.09777 0.17649 -0.00951 -0.00007 0.00005 44 1PX -0.23340 0.45401 -0.00492 0.00029 0.00124 45 1PY 0.02733 0.20090 -0.04044 -0.00324 -0.00146 46 1PZ 0.14029 -0.10513 0.02735 0.00512 0.00651 47 20 O 1S 0.03360 -0.02519 0.02250 0.00005 -0.00007 48 1PX -0.02165 -0.06200 0.05538 0.00124 0.00029 49 1PY 0.03914 0.02160 -0.04225 0.00146 0.00324 50 1PZ 0.05431 -0.11451 -0.01226 0.00651 0.00512 51 21 C 1S -0.05151 0.03386 0.04573 -0.00056 -0.00056 52 1PX -0.02559 -0.00023 0.04742 -0.00068 -0.00068 53 1PY -0.01974 0.05642 -0.07367 -0.00130 0.00130 54 1PZ 0.02517 -0.01091 -0.03651 0.00141 0.00141 55 22 H 1S -0.00941 0.02796 0.00121 0.00040 0.00040 56 23 H 1S -0.00863 0.02728 -0.00598 -0.00090 -0.00090 31 32 33 34 35 31 13 C 1S 1.08578 32 1PX -0.01597 1.14045 33 1PY -0.02326 0.01134 0.99973 34 1PZ 0.04287 0.02555 -0.02742 1.03230 35 14 H 1S 0.50771 -0.76617 -0.27679 0.21023 0.85745 36 15 H 1S 0.50597 0.56705 -0.25922 0.56181 0.01942 37 16 C 1S 0.20129 0.00465 0.43896 -0.02456 -0.00657 38 1PX 0.00466 0.06480 0.00144 -0.00805 0.00729 39 1PY -0.43896 -0.00144 -0.74527 0.01318 0.00897 40 1PZ -0.02457 -0.00805 -0.01319 0.08796 0.00710 41 17 H 1S -0.00657 0.00729 -0.00897 0.00710 -0.02546 42 18 H 1S -0.00504 -0.01063 -0.00339 0.00073 0.04154 43 19 O 1S -0.00725 0.00939 0.00300 0.00084 0.00301 44 1PX -0.01555 0.00533 0.00612 0.00131 0.01908 45 1PY -0.00574 0.00645 0.00330 0.00430 -0.00845 46 1PZ -0.01091 0.00604 0.00668 -0.01158 0.03153 47 20 O 1S 0.00040 0.00049 -0.00040 -0.00050 0.00052 48 1PX 0.00596 0.00485 0.00035 -0.01136 -0.00190 49 1PY 0.00022 -0.00174 0.00130 0.00189 0.00084 50 1PZ 0.00980 -0.00230 0.00197 -0.01321 0.00094 51 21 C 1S -0.00963 0.01288 0.00304 -0.00322 0.00385 52 1PX -0.00114 -0.00222 0.00103 -0.00238 0.01132 53 1PY -0.00346 0.00503 0.00144 0.00378 -0.00911 54 1PZ -0.01314 0.02181 0.00821 -0.00690 0.00493 55 22 H 1S 0.00445 -0.00639 0.00004 -0.00053 0.00325 56 23 H 1S -0.00254 -0.00465 0.00134 0.00185 0.02833 36 37 38 39 40 36 15 H 1S 0.86220 37 16 C 1S -0.00504 1.08578 38 1PX -0.01063 -0.01597 1.14045 39 1PY 0.00339 0.02325 -0.01134 0.99973 40 1PZ 0.00073 0.04287 0.02555 0.02742 1.03230 41 17 H 1S 0.04154 0.50771 -0.76617 0.27678 0.21024 42 18 H 1S -0.03116 0.50597 0.56705 0.25922 0.56181 43 19 O 1S 0.00355 0.00040 0.00049 0.00040 -0.00050 44 1PX 0.00166 0.00596 0.00485 -0.00035 -0.01136 45 1PY 0.00593 -0.00022 0.00174 0.00130 -0.00189 46 1PZ -0.00796 0.00980 -0.00230 -0.00197 -0.01321 47 20 O 1S -0.00017 -0.00725 0.00939 -0.00300 0.00084 48 1PX 0.00052 -0.01555 0.00533 -0.00612 0.00131 49 1PY -0.00181 0.00574 -0.00645 0.00330 -0.00430 50 1PZ -0.00596 -0.01091 0.00604 -0.00668 -0.01158 51 21 C 1S 0.00357 -0.00963 0.01288 -0.00304 -0.00322 52 1PX 0.00137 -0.00114 -0.00222 -0.00103 -0.00238 53 1PY 0.00174 0.00346 -0.00503 0.00144 -0.00378 54 1PZ 0.00128 -0.01314 0.02181 -0.00821 -0.00690 55 22 H 1S -0.00267 0.00445 -0.00639 -0.00004 -0.00053 56 23 H 1S 0.00224 -0.00254 -0.00465 -0.00134 0.00185 41 42 43 44 45 41 17 H 1S 0.85745 42 18 H 1S 0.01942 0.86220 43 19 O 1S 0.00052 -0.00017 1.85707 44 1PX -0.00190 0.00052 -0.08208 1.48808 45 1PY -0.00084 0.00181 -0.25326 0.02239 1.39668 46 1PZ 0.00094 -0.00596 0.04474 0.31816 -0.04710 47 20 O 1S 0.00301 0.00355 0.02581 -0.03796 -0.00413 48 1PX 0.01908 0.00166 -0.03796 0.00071 -0.01784 49 1PY 0.00845 -0.00593 0.00413 0.01784 0.16260 50 1PZ 0.03153 -0.00796 0.03861 0.03035 0.02775 51 21 C 1S 0.00385 0.00357 0.06169 -0.15782 0.34080 52 1PX 0.01132 0.00137 0.11832 -0.05804 0.39638 53 1PY 0.00911 -0.00174 -0.24035 0.30146 -0.45978 54 1PZ 0.00493 0.00128 -0.09816 0.13792 -0.32896 55 22 H 1S 0.00325 -0.00267 -0.00021 0.04511 -0.04355 56 23 H 1S 0.02833 0.00224 0.00237 -0.05188 -0.04111 46 47 48 49 50 46 1PZ 1.68402 47 20 O 1S 0.03861 1.85707 48 1PX 0.03035 -0.08208 1.48808 49 1PY -0.02775 0.25326 -0.02239 1.39668 50 1PZ 0.01459 0.04474 0.31816 0.04710 1.68402 51 21 C 1S 0.12864 0.06169 -0.15782 -0.34080 0.12863 52 1PX 0.13408 0.11832 -0.05804 -0.39638 0.13407 53 1PY -0.28017 0.24036 -0.30146 -0.45978 0.28016 54 1PZ -0.00485 -0.09815 0.13791 0.32895 -0.00484 55 22 H 1S 0.06224 -0.00021 0.04511 0.04355 0.06224 56 23 H 1S -0.06858 0.00237 -0.05188 0.04111 -0.06858 51 52 53 54 55 51 21 C 1S 1.12623 52 1PX -0.10617 0.96800 53 1PY 0.00000 0.00000 0.68993 54 1PZ 0.08695 0.10468 0.00000 1.00715 55 22 H 1S 0.55887 -0.75240 0.00000 -0.28041 0.87185 56 23 H 1S 0.56165 0.13683 0.00000 0.78860 -0.05663 56 56 23 H 1S 0.87622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10313 2 1PX 0.00000 1.02338 3 1PY 0.00000 0.00000 1.00411 4 1PZ 0.00000 0.00000 0.00000 1.07076 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12205 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94919 7 1PY 0.00000 1.04517 8 1PZ 0.00000 0.00000 0.96439 9 3 C 1S 0.00000 0.00000 0.00000 1.12205 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94919 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04517 12 1PZ 0.00000 0.96439 13 4 C 1S 0.00000 0.00000 1.10313 14 1PX 0.00000 0.00000 0.00000 1.02338 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00411 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07076 17 5 H 1S 0.00000 0.85787 18 6 H 1S 0.00000 0.00000 0.85787 19 7 C 1S 0.00000 0.00000 0.00000 1.13192 20 1PX 0.00000 0.00000 0.00000 0.00000 0.90475 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.97694 22 1PZ 0.00000 0.97949 23 8 H 1S 0.00000 0.00000 0.82325 24 9 C 1S 0.00000 0.00000 0.00000 1.13192 25 1PX 0.00000 0.00000 0.00000 0.00000 0.90475 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.97694 27 1PZ 0.00000 0.97949 28 10 H 1S 0.00000 0.00000 0.82325 29 11 H 1S 0.00000 0.00000 0.00000 0.87018 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87018 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08578 32 1PX 0.00000 1.14045 33 1PY 0.00000 0.00000 0.99973 34 1PZ 0.00000 0.00000 0.00000 1.03230 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.85745 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.86220 37 16 C 1S 0.00000 1.08578 38 1PX 0.00000 0.00000 1.14045 39 1PY 0.00000 0.00000 0.00000 0.99973 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.03230 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.85745 42 18 H 1S 0.00000 0.86220 43 19 O 1S 0.00000 0.00000 1.85707 44 1PX 0.00000 0.00000 0.00000 1.48808 45 1PY 0.00000 0.00000 0.00000 0.00000 1.39668 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.68402 47 20 O 1S 0.00000 1.85707 48 1PX 0.00000 0.00000 1.48808 49 1PY 0.00000 0.00000 0.00000 1.39668 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.68402 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 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 C 1S 1.12623 52 1PX 0.00000 0.96800 53 1PY 0.00000 0.00000 0.68993 54 1PZ 0.00000 0.00000 0.00000 1.00715 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87185 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87622 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 1.12205 6 1PX 0.94919 7 1PY 1.04517 8 1PZ 0.96439 9 3 C 1S 1.12205 10 1PX 0.94919 11 1PY 1.04517 12 1PZ 0.96439 13 4 C 1S 1.10313 14 1PX 1.02338 15 1PY 1.00411 16 1PZ 1.07076 17 5 H 1S 0.85787 18 6 H 1S 0.85787 19 7 C 1S 1.13192 20 1PX 0.90475 21 1PY 0.97694 22 1PZ 0.97949 23 8 H 1S 0.82325 24 9 C 1S 1.13192 25 1PX 0.90475 26 1PY 0.97694 27 1PZ 0.97949 28 10 H 1S 0.82325 29 11 H 1S 0.87018 30 12 H 1S 0.87018 31 13 C 1S 1.08578 32 1PX 1.14045 33 1PY 0.99973 34 1PZ 1.03230 35 14 H 1S 0.85745 36 15 H 1S 0.86220 37 16 C 1S 1.08578 38 1PX 1.14045 39 1PY 0.99973 40 1PZ 1.03230 41 17 H 1S 0.85745 42 18 H 1S 0.86220 43 19 O 1S 1.85707 44 1PX 1.48808 45 1PY 1.39668 46 1PZ 1.68402 47 20 O 1S 1.85707 48 1PX 1.48808 49 1PY 1.39668 50 1PZ 1.68402 51 21 C 1S 1.12623 52 1PX 0.96800 53 1PY 0.68993 54 1PZ 1.00715 55 22 H 1S 0.87185 56 23 H 1S 0.87622 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 4.080793 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080796 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201371 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 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 C 3.993093 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823254 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993094 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823253 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870179 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870179 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258254 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857454 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862204 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258255 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857454 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862204 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425838 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425839 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791314 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871849 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876216 Mulliken charges: 1 1 C -0.201374 2 C -0.080793 3 C -0.080796 4 C -0.201371 5 H 0.142134 6 H 0.142134 7 C 0.006907 8 H 0.176746 9 C 0.006906 10 H 0.176747 11 H 0.129821 12 H 0.129821 13 C -0.258254 14 H 0.142546 15 H 0.137796 16 C -0.258255 17 H 0.142546 18 H 0.137796 19 O -0.425838 20 O -0.425839 21 C 0.208686 22 H 0.128151 23 H 0.123784 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059240 2 C 0.049028 3 C 0.049025 4 C -0.059237 7 C 0.183653 9 C 0.183653 13 C 0.022088 16 C 0.022087 19 O -0.425838 20 O -0.425839 21 C 0.460621 APT charges: 1 1 C -0.201374 2 C -0.080793 3 C -0.080796 4 C -0.201371 5 H 0.142134 6 H 0.142134 7 C 0.006907 8 H 0.176746 9 C 0.006906 10 H 0.176747 11 H 0.129821 12 H 0.129821 13 C -0.258254 14 H 0.142546 15 H 0.137796 16 C -0.258255 17 H 0.142546 18 H 0.137796 19 O -0.425838 20 O -0.425839 21 C 0.208686 22 H 0.128151 23 H 0.123784 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059240 2 C 0.049028 3 C 0.049025 4 C -0.059237 7 C 0.183653 9 C 0.183653 13 C 0.022088 16 C 0.022087 19 O -0.425838 20 O -0.425839 21 C 0.460621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= 0.0000 Z= 0.2347 Tot= 0.2443 N-N= 3.833650517220D+02 E-N=-6.904639439007D+02 KE=-3.754907537987D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169897 -1.024693 2 O -1.083891 -1.115494 3 O -1.061952 -0.869015 4 O -0.971861 -0.974434 5 O -0.947496 -0.964105 6 O -0.943818 -0.982712 7 O -0.870944 -0.804202 8 O -0.805742 -0.745587 9 O -0.783582 -0.807156 10 O -0.764682 -0.793702 11 O -0.657742 -0.622428 12 O -0.646370 -0.619384 13 O -0.624523 -0.617282 14 O -0.599626 -0.643698 15 O -0.572008 -0.472067 16 O -0.570925 -0.540384 17 O -0.558002 -0.580341 18 O -0.524324 -0.499592 19 O -0.503387 -0.527381 20 O -0.500864 -0.465160 21 O -0.492315 -0.516471 22 O -0.489802 -0.350447 23 O -0.474261 -0.404818 24 O -0.463245 -0.468009 25 O -0.433057 -0.424586 26 O -0.424104 -0.433301 27 O -0.422743 -0.444425 28 O -0.392719 -0.386260 29 O -0.308197 -0.376310 30 O -0.301897 -0.301093 31 V 0.011602 -0.282774 32 V 0.014579 -0.299755 33 V 0.058980 -0.187662 34 V 0.079002 -0.152301 35 V 0.086245 -0.259063 36 V 0.109594 -0.133740 37 V 0.150529 -0.219136 38 V 0.153201 -0.229132 39 V 0.158996 -0.146475 40 V 0.166129 -0.166939 41 V 0.177834 -0.273431 42 V 0.179295 -0.222141 43 V 0.184520 -0.186227 44 V 0.185229 -0.246042 45 V 0.194131 -0.229544 46 V 0.202625 -0.265678 47 V 0.207601 -0.260454 48 V 0.208744 -0.242834 49 V 0.213923 -0.269469 50 V 0.217960 -0.266528 51 V 0.223407 -0.252214 52 V 0.230723 -0.264172 53 V 0.234484 -0.249921 54 V 0.237109 -0.260399 55 V 0.239252 -0.215195 56 V 0.239902 -0.249481 Total kinetic energy from orbitals=-3.754907537987D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.516 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 -0.000000022 -0.000000257 -0.000000102 2 6 -0.000000234 -0.000000396 -0.000000792 3 6 -0.000000957 0.000000106 0.000000015 4 6 0.000000400 0.000000663 -0.000000506 5 1 0.000000043 -0.000000071 0.000000082 6 1 -0.000000088 0.000000122 0.000000202 7 6 0.000000419 0.000000974 0.000000309 8 1 0.000000095 0.000000276 -0.000000328 9 6 0.000000399 -0.000001133 0.000000571 10 1 0.000000108 -0.000000139 -0.000000273 11 1 0.000000170 -0.000000342 0.000000044 12 1 0.000000135 0.000000137 0.000000073 13 6 -0.000000058 -0.000000126 -0.000000109 14 1 0.000000150 0.000000022 -0.000000057 15 1 0.000000025 -0.000000035 0.000000067 16 6 -0.000000376 0.000000363 0.000000773 17 1 0.000000236 -0.000000125 -0.000000096 18 1 0.000000010 -0.000000063 -0.000000036 19 8 -0.000000120 -0.000000094 -0.000000042 20 8 -0.000000303 -0.000000037 0.000000187 21 6 0.000000027 0.000000032 -0.000000091 22 1 -0.000000139 0.000000040 -0.000000096 23 1 0.000000078 0.000000082 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001133 RMS 0.000000330 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 2.045147 0.697477 -0.685728 2 6 0 1.097058 1.351069 0.113995 3 6 0 1.097070 -1.351069 0.113986 4 6 0 2.045152 -0.697465 -0.685733 5 1 0 2.645527 1.250941 -1.400868 6 1 0 2.645536 -1.250919 -1.400878 7 6 0 -0.594991 0.707618 -0.966798 8 1 0 -0.364430 1.409817 -1.747519 9 6 0 -0.594991 -0.707610 -0.966806 10 1 0 -0.364423 -1.409803 -1.747529 11 1 0 0.953898 -2.427783 0.026348 12 1 0 0.953883 2.427783 0.026368 13 6 0 0.723169 -0.770609 1.454736 14 1 0 -0.268000 -1.159852 1.764448 15 1 0 1.443605 -1.143075 2.211764 16 6 0 0.723165 0.770596 1.454741 17 1 0 -0.268005 1.159832 1.764460 18 1 0 1.443601 1.143060 2.211770 19 8 0 -1.677570 -1.164680 -0.179904 20 8 0 -1.677573 1.164679 -0.179893 21 6 0 -2.340782 -0.000004 0.377954 22 1 0 -3.382764 -0.000004 0.030955 23 1 0 -2.198522 -0.000010 1.466336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402003 0.000000 3 C 2.394772 2.702138 0.000000 4 C 1.394941 2.394773 1.402001 0.000000 5 H 1.085451 2.168546 3.385699 2.160591 0.000000 6 H 2.160591 3.385701 2.168546 1.085452 2.501860 7 C 2.655077 2.108358 2.875650 3.003933 3.314299 8 H 2.727799 2.367411 3.636437 3.372553 3.034015 9 C 3.003931 2.875642 2.108370 2.655082 3.811206 10 H 3.372547 3.636429 2.367414 2.727799 4.032311 11 H 3.386019 3.782578 1.089720 2.166078 4.293200 12 H 2.166079 1.089721 3.782580 3.386020 2.506715 13 C 2.912814 2.537498 1.508094 2.516862 3.992067 14 H 3.847555 3.300319 2.150350 3.401155 4.931510 15 H 3.484959 3.277420 2.136356 2.992643 4.497448 16 C 2.516861 1.508093 2.537497 2.912813 3.475732 17 H 3.401156 2.150349 3.300321 3.847556 4.303054 18 H 2.992640 2.136356 3.277417 3.484956 3.808860 19 O 4.193102 3.756851 2.796380 3.785870 5.100505 20 O 3.785867 2.796371 3.756860 4.193105 4.493041 21 C 4.566648 3.703218 3.703227 4.566651 5.439886 22 H 5.519269 4.679861 4.679871 5.519272 6.321019 23 H 4.809012 3.809868 3.809874 4.809014 5.766329 6 7 8 9 10 6 H 0.000000 7 C 3.811209 0.000000 8 H 4.032316 1.075066 0.000000 9 C 3.314306 1.415228 2.268516 0.000000 10 H 3.034018 2.268519 2.819620 1.075066 0.000000 11 H 2.506716 3.635400 4.428517 2.518811 2.433289 12 H 4.293201 2.518801 2.433286 3.635395 4.428511 13 C 3.475734 3.128343 4.023875 2.757786 3.441791 14 H 4.303054 3.324766 4.352747 2.787686 3.522180 15 H 3.808865 4.205257 5.046005 3.801159 4.360746 16 C 3.992067 2.757780 3.441793 3.128341 4.023869 17 H 4.931512 2.787684 3.522185 3.324766 4.352745 18 H 4.497445 3.801152 4.360745 4.205256 5.045999 19 O 4.493046 2.301452 3.287824 1.414250 2.059585 20 O 5.100509 1.414251 2.059584 2.301451 3.287827 21 C 5.439890 2.314492 3.226639 2.314492 3.226641 22 H 6.321024 3.044326 3.776362 3.044324 3.776364 23 H 5.766333 2.998698 3.959845 2.998698 3.959844 11 12 13 14 15 11 H 0.000000 12 H 4.855566 0.000000 13 C 2.199944 3.510439 0.000000 14 H 2.474201 4.169539 1.108985 0.000000 15 H 2.581923 4.215070 1.109436 1.769171 0.000000 16 C 3.510437 2.199944 1.541205 2.192021 2.180425 17 H 4.169539 2.474202 2.192022 2.319685 2.903975 18 H 4.215068 2.581922 2.180425 2.903977 2.286135 19 O 2.926191 4.457902 2.931022 2.401544 3.932210 20 O 4.457909 2.926182 3.490117 3.342275 4.559331 21 C 4.107634 4.107626 3.337827 2.750280 4.357873 22 H 4.969987 4.969979 4.413578 3.748600 5.418152 23 H 4.231477 4.231472 3.021628 2.271788 3.889389 16 17 18 19 20 16 C 0.000000 17 H 1.108986 0.000000 18 H 1.109436 1.769170 0.000000 19 O 3.490113 3.342272 4.559329 0.000000 20 O 2.931020 2.401544 3.932206 2.329359 0.000000 21 C 3.337824 2.750277 4.357870 1.451732 1.451732 22 H 4.413576 3.748598 5.418150 2.075721 2.075722 23 H 3.021626 2.271785 3.889388 2.082776 2.082777 21 22 23 21 C 0.000000 22 H 1.098242 0.000000 23 H 1.097640 1.860846 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): 1.9037315 1.1009501 1.0258635 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 383.5222945040 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.chk" B after Tr= 4.387477 -0.146452 -1.290975 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.669772277058E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 0.002447308 -0.005238353 -0.002770800 2 6 -0.015039197 -0.002744454 -0.005192025 3 6 -0.015039761 0.002744123 -0.005191089 4 6 0.002447713 0.005238786 -0.002771163 5 1 0.000576677 0.000175554 0.000663315 6 1 0.000576545 -0.000175501 0.000663437 7 6 0.011892572 0.007597079 0.008267042 8 1 -0.001243396 -0.000756043 -0.000858700 9 6 0.011892461 -0.007597241 0.008267157 10 1 -0.001243391 0.000756182 -0.000858656 11 1 0.000067312 0.000070804 -0.000029873 12 1 0.000067300 -0.000071013 -0.000029830 13 6 0.000560287 -0.000124555 0.000747768 14 1 0.000059549 0.000039612 0.000222623 15 1 0.000128634 -0.000049227 -0.000123708 16 6 0.000559975 0.000124797 0.000748646 17 1 0.000059637 -0.000039717 0.000222585 18 1 0.000128621 0.000049130 -0.000123815 19 8 0.000106165 0.000431414 -0.000652307 20 8 0.000105985 -0.000431533 -0.000652079 21 6 0.000798879 0.000000032 -0.000466322 22 1 0.000077397 0.000000042 -0.000054620 23 1 0.000012728 0.000000081 -0.000027587 ------------------------------------------------------------------- Cartesian Forces: Max 0.015039761 RMS 0.004082401 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 = 0.000014992 at pt 45 Maximum DWI gradient std dev = 0.024149867 at pt 32 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 0.25773 # 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 2.047819 0.691654 -0.688752 2 6 0 1.080219 1.347910 0.108019 3 6 0 1.080231 -1.347910 0.108011 4 6 0 2.047824 -0.691641 -0.688756 5 1 0 2.653803 1.253747 -1.392220 6 1 0 2.653812 -1.253726 -1.392230 7 6 0 -0.581657 0.715833 -0.957294 8 1 0 -0.380615 1.401921 -1.761725 9 6 0 -0.581657 -0.715824 -0.957302 10 1 0 -0.380608 -1.401907 -1.761735 11 1 0 0.955070 -2.427433 0.026151 12 1 0 0.955055 2.427433 0.026170 13 6 0 0.723841 -0.770747 1.455612 14 1 0 -0.267394 -1.159239 1.767494 15 1 0 1.445281 -1.143770 2.210320 16 6 0 0.723837 0.770734 1.455617 17 1 0 -0.267399 1.159218 1.767506 18 1 0 1.445278 1.143755 2.210326 19 8 0 -1.677541 -1.164332 -0.180441 20 8 0 -1.677544 1.164331 -0.180429 21 6 0 -2.339878 -0.000004 0.377416 22 1 0 -3.381825 -0.000004 0.030198 23 1 0 -2.198389 -0.000009 1.465975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414838 0.000000 3 C 2.393925 2.695820 0.000000 4 C 1.383295 2.393926 1.414837 0.000000 5 H 1.085373 2.176178 3.390494 2.155600 0.000000 6 H 2.155599 3.390494 2.176178 1.085373 2.507473 7 C 2.643264 2.072738 2.855833 2.994540 3.308582 8 H 2.748281 2.373373 3.632018 3.381063 3.060422 9 C 2.994538 2.855825 2.072751 2.643270 3.812685 10 H 3.381057 3.632009 2.373376 2.748280 4.049283 11 H 3.381403 3.778303 1.089832 2.172136 4.295178 12 H 2.172136 1.089833 3.778304 3.381403 2.505017 13 C 2.913731 2.536083 1.508694 2.521409 3.991676 14 H 3.849566 3.294800 2.146060 3.407645 4.933527 15 H 3.483740 3.280458 2.143511 2.995350 4.492984 16 C 2.521408 1.508695 2.536082 2.913730 3.473938 17 H 3.407646 2.146060 3.294802 3.849567 4.304210 18 H 2.995347 2.143511 3.280455 3.483737 3.801443 19 O 4.193015 3.741632 2.778887 3.789481 5.106473 20 O 3.789479 2.778878 3.741641 4.193018 4.498556 21 C 4.568040 3.685988 3.685997 4.568043 5.444296 22 H 5.520536 4.661841 4.661850 5.520539 6.326451 23 H 4.811604 3.796077 3.796084 4.811606 5.769312 6 7 8 9 10 6 H 0.000000 7 C 3.812688 0.000000 8 H 4.049288 1.076218 0.000000 9 C 3.308589 1.431657 2.274282 0.000000 10 H 3.060424 2.274284 2.803828 1.076217 0.000000 11 H 2.505018 3.634393 4.432212 2.501662 2.456069 12 H 4.295179 2.501651 2.456066 3.634386 4.432205 13 C 3.473939 3.120314 4.036281 2.743993 3.459696 14 H 4.304210 3.322518 4.362080 2.778469 3.539373 15 H 3.801447 4.195281 5.058812 3.784897 4.379239 16 C 3.991675 2.743988 3.459697 3.120313 4.036276 17 H 4.933528 2.778468 3.539378 3.322517 4.362077 18 H 4.492981 3.784891 4.379238 4.195279 5.058806 19 O 4.498560 2.310732 3.281483 1.416204 2.058876 20 O 5.106477 1.416206 2.058876 2.310732 3.281486 21 C 5.444300 2.320606 3.221805 2.320606 3.221807 22 H 6.326455 3.054260 3.766118 3.054259 3.766120 23 H 5.769315 2.999748 3.960778 2.999747 3.960778 11 12 13 14 15 11 H 0.000000 12 H 4.854865 0.000000 13 C 2.200326 3.510715 0.000000 14 H 2.476895 4.170228 1.109389 0.000000 15 H 2.580444 4.214774 1.108696 1.769065 0.000000 16 C 3.510714 2.200326 1.541481 2.191940 2.180684 17 H 4.170229 2.476896 2.191940 2.318457 2.903982 18 H 4.214772 2.580442 2.180684 2.903984 2.287525 19 O 2.927242 4.458029 2.932271 2.404784 3.932961 20 O 4.458037 2.927232 3.491104 3.343935 4.560159 21 C 4.107612 4.107604 3.338102 2.751605 4.358345 22 H 4.970019 4.970010 4.413881 3.749894 5.418680 23 H 4.231995 4.231988 3.022181 2.272327 3.890832 16 17 18 19 20 16 C 0.000000 17 H 1.109389 0.000000 18 H 1.108696 1.769065 0.000000 19 O 3.491101 3.343932 4.560156 0.000000 20 O 2.932269 2.404784 3.932957 2.328662 0.000000 21 C 3.338099 2.751602 4.358342 1.451052 1.451052 22 H 4.413878 3.749891 5.418677 2.074756 2.074756 23 H 3.022178 2.272323 3.890831 2.082694 2.082694 21 22 23 21 C 0.000000 22 H 1.098278 0.000000 23 H 1.097716 1.860639 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): 1.9066330 1.1037253 1.0281500 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 383.6420967497 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.106378294321E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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 0.004409128 -0.008981775 -0.005141582 2 6 -0.029915607 -0.005833016 -0.011164815 3 6 -0.029915518 0.005832846 -0.011164573 4 6 0.004409029 0.008981927 -0.005141469 5 1 0.001232858 0.000415323 0.001371972 6 1 0.001232853 -0.000415326 0.001371969 7 6 0.023917725 0.014286638 0.016995863 8 1 -0.002387016 -0.001393415 -0.001835292 9 6 0.023917610 -0.014286703 0.016995758 10 1 -0.002387014 0.001393421 -0.001835309 11 1 0.000149994 0.000120939 -0.000050088 12 1 0.000150009 -0.000120937 -0.000050077 13 6 0.001104707 -0.000215225 0.001510245 14 1 0.000106092 0.000107714 0.000497824 15 1 0.000277341 -0.000128491 -0.000271950 16 6 0.001104670 0.000215285 0.001510412 17 1 0.000106093 -0.000107721 0.000497836 18 1 0.000277357 0.000128487 -0.000271956 19 8 0.000164460 0.000857195 -0.001315664 20 8 0.000164402 -0.000857234 -0.001315569 21 6 0.001708683 0.000000048 -0.001017496 22 1 0.000152515 0.000000004 -0.000121289 23 1 0.000019631 0.000000013 -0.000054749 ------------------------------------------------------------------- Cartesian Forces: Max 0.029915607 RMS 0.008108474 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 = 0.000015068 at pt 13 Maximum DWI gradient std dev = 0.011049010 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 0.51540 # 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 2.050251 0.686756 -0.691603 2 6 0 1.063300 1.344602 0.101616 3 6 0 1.063312 -1.344603 0.101608 4 6 0 2.050256 -0.686744 -0.691608 5 1 0 2.662386 1.256778 -1.382957 6 1 0 2.662394 -1.256756 -1.382967 7 6 0 -0.568154 0.723759 -0.947569 8 1 0 -0.396099 1.393121 -1.774614 9 6 0 -0.568154 -0.723750 -0.947577 10 1 0 -0.396092 -1.393106 -1.774624 11 1 0 0.955987 -2.426828 0.025842 12 1 0 0.955972 2.426828 0.025862 13 6 0 0.724457 -0.770856 1.456434 14 1 0 -0.266677 -1.158481 1.770953 15 1 0 1.447244 -1.144717 2.208337 16 6 0 0.724453 0.770843 1.456440 17 1 0 -0.266682 1.158460 1.770965 18 1 0 1.447241 1.144703 2.208342 19 8 0 -1.677465 -1.163963 -0.180996 20 8 0 -1.677468 1.163962 -0.180985 21 6 0 -2.338886 -0.000004 0.376828 22 1 0 -3.380785 -0.000004 0.029330 23 1 0 -2.198275 -0.000009 1.465597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426895 0.000000 3 C 2.393669 2.689205 0.000000 4 C 1.373500 2.393669 1.426894 0.000000 5 H 1.085175 2.183746 3.395313 2.151730 0.000000 6 H 2.151730 3.395313 2.183745 1.085175 2.513534 7 C 2.631146 2.036633 2.835590 2.985147 3.303037 8 H 2.767037 2.377485 3.625633 3.388715 3.086473 9 C 2.985146 2.835582 2.036646 2.631152 3.814241 10 H 3.388710 3.625624 2.377490 2.767036 4.065658 11 H 3.377357 3.773717 1.090170 2.177165 4.297146 12 H 2.177166 1.090170 3.773718 3.377358 2.503125 13 C 2.914863 2.534858 1.509822 2.525649 3.991116 14 H 3.851913 3.289521 2.142481 3.413930 4.935588 15 H 3.482465 3.283656 2.150736 2.997172 4.487888 16 C 2.525648 1.509823 2.534858 2.914862 3.471871 17 H 3.413931 2.142481 3.289523 3.851914 4.305384 18 H 2.997168 2.150736 3.283652 3.482461 3.792963 19 O 4.193059 3.726199 2.761223 3.792673 5.112632 20 O 3.792670 2.761214 3.726208 4.193063 4.504185 21 C 4.569213 3.668593 3.668602 4.569216 5.448767 22 H 5.521552 4.643606 4.643616 5.521555 6.331980 23 H 4.814056 3.782366 3.782373 4.814058 5.772330 6 7 8 9 10 6 H 0.000000 7 C 3.814243 0.000000 8 H 4.065663 1.077799 0.000000 9 C 3.303044 1.447509 2.279196 0.000000 10 H 3.086474 2.279198 2.786227 1.077799 0.000000 11 H 2.503125 3.632730 4.434161 2.484154 2.477575 12 H 4.297146 2.484144 2.477571 3.632724 4.434154 13 C 3.471872 3.111904 4.046988 2.729896 3.475998 14 H 4.305383 3.320253 4.370179 2.769528 3.555688 15 H 3.792968 4.184826 5.069757 3.768134 4.395857 16 C 3.991116 2.729891 3.476000 3.111902 4.046983 17 H 4.935590 2.769527 3.555692 3.320252 4.370177 18 H 4.487884 3.768127 4.395856 4.184825 5.069751 19 O 4.504190 2.319849 3.274171 1.418452 2.057687 20 O 5.112635 1.418453 2.057686 2.319849 3.274173 21 C 5.448771 2.326662 3.216196 2.326661 3.216198 22 H 6.331984 3.064157 3.755444 3.064156 3.755447 23 H 5.772333 3.000751 3.960759 3.000750 3.960759 11 12 13 14 15 11 H 0.000000 12 H 4.853655 0.000000 13 C 2.200555 3.510743 0.000000 14 H 2.479722 4.170690 1.109740 0.000000 15 H 2.578454 4.214319 1.107949 1.768903 0.000000 16 C 3.510742 2.200555 1.541698 2.191699 2.181088 17 H 4.170691 2.479723 2.191699 2.316941 2.904043 18 H 4.214317 2.578452 2.181088 2.904045 2.289420 19 O 2.927914 4.457753 2.933418 2.408415 3.933585 20 O 4.457761 2.927905 3.491977 3.345764 4.560996 21 C 4.107171 4.107162 3.338238 2.753127 4.358851 22 H 4.969616 4.969606 4.414052 3.751398 5.419253 23 H 4.232223 4.232216 3.022690 2.272965 3.892535 16 17 18 19 20 16 C 0.000000 17 H 1.109740 0.000000 18 H 1.107949 1.768903 0.000000 19 O 3.491974 3.345761 4.560994 0.000000 20 O 2.933416 2.408414 3.933582 2.327925 0.000000 21 C 3.338235 2.753124 4.358848 1.450326 1.450326 22 H 4.414049 3.751396 5.419251 2.073725 2.073725 23 H 3.022687 2.272962 3.892534 2.082618 2.082619 21 22 23 21 C 0.000000 22 H 1.098320 0.000000 23 H 1.097811 1.860427 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): 1.9097214 1.1066289 1.0304604 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 383.7778454415 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.168389967196E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-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 0.005337840 -0.010198503 -0.006522474 2 6 -0.040968803 -0.008421383 -0.016342816 3 6 -0.040968670 0.008421258 -0.016342582 4 6 0.005337753 0.010198648 -0.006522345 5 1 0.001748860 0.000625304 0.001982201 6 1 0.001748863 -0.000625303 0.001982197 7 6 0.033041167 0.018547246 0.023832050 8 1 -0.003059076 -0.001982999 -0.002305617 9 6 0.033041081 -0.018547360 0.023831877 10 1 -0.003059097 0.001983003 -0.002305649 11 1 0.000135678 0.000188379 -0.000091192 12 1 0.000135713 -0.000188377 -0.000091172 13 6 0.001360611 -0.000226112 0.001896446 14 1 0.000163444 0.000170509 0.000772806 15 1 0.000444680 -0.000224813 -0.000489137 16 6 0.001360597 0.000226164 0.001896526 17 1 0.000163449 -0.000170513 0.000772817 18 1 0.000444691 0.000224818 -0.000489146 19 8 0.000387922 0.001221363 -0.001841961 20 8 0.000387889 -0.001221376 -0.001841888 21 6 0.002567767 0.000000039 -0.001513939 22 1 0.000223358 0.000000003 -0.000187665 23 1 0.000024283 0.000000006 -0.000079336 ------------------------------------------------------------------- Cartesian Forces: Max 0.040968803 RMS 0.011082531 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 = 0.000017973 at pt 19 Maximum DWI gradient std dev = 0.006533458 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.77308 # 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 2.052312 0.682855 -0.694190 2 6 0 1.046335 1.341032 0.094659 3 6 0 1.046347 -1.341033 0.094651 4 6 0 2.052317 -0.682843 -0.694195 5 1 0 2.671187 1.260039 -1.373021 6 1 0 2.671196 -1.260017 -1.373031 7 6 0 -0.554436 0.731185 -0.937551 8 1 0 -0.410449 1.383521 -1.785805 9 6 0 -0.554436 -0.731176 -0.937559 10 1 0 -0.410442 -1.383506 -1.785816 11 1 0 0.956345 -2.425888 0.025289 12 1 0 0.956330 2.425888 0.025308 13 6 0 0.724977 -0.770932 1.457161 14 1 0 -0.265796 -1.157617 1.774991 15 1 0 1.449648 -1.145949 2.205567 16 6 0 0.724973 0.770919 1.457167 17 1 0 -0.265801 1.157596 1.775003 18 1 0 1.449645 1.145935 2.205572 19 8 0 -1.677304 -1.163574 -0.181575 20 8 0 -1.677307 1.163573 -0.181563 21 6 0 -2.337773 -0.000004 0.376177 22 1 0 -3.379630 -0.000004 0.028353 23 1 0 -2.198154 -0.000009 1.465187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437870 0.000000 3 C 2.393817 2.682065 0.000000 4 C 1.365698 2.393817 1.437869 0.000000 5 H 1.084877 2.191070 3.399962 2.149092 0.000000 6 H 2.149092 3.399962 2.191070 1.084877 2.520056 7 C 2.618529 1.999959 2.814611 2.975543 3.297569 8 H 2.783477 2.379111 3.616844 3.395097 3.111611 9 C 2.975542 2.814603 1.999972 2.618534 3.815653 10 H 3.395092 3.616835 2.379116 2.783477 4.081074 11 H 3.373882 3.768633 1.090790 2.181059 4.299071 12 H 2.181059 1.090790 3.768634 3.373882 2.501053 13 C 2.916098 2.533787 1.511532 2.529411 3.990301 14 H 3.854584 3.284578 2.139838 3.419933 4.937703 15 H 3.480850 3.286894 2.157933 2.997715 4.481878 16 C 2.529411 1.511532 2.533786 2.916097 3.469431 17 H 3.419934 2.139838 3.284580 3.854585 4.306559 18 H 2.997711 2.157934 3.286890 3.480847 3.783056 19 O 4.193102 3.710467 2.743367 3.795254 5.118869 20 O 3.795251 2.743358 3.710476 4.193105 4.509798 21 C 4.569992 3.651002 3.651011 4.569995 5.453172 22 H 5.522169 4.625142 4.625151 5.522172 6.337503 23 H 4.816188 3.768746 3.768753 4.816190 5.775260 6 7 8 9 10 6 H 0.000000 7 C 3.815656 0.000000 8 H 4.081080 1.079726 0.000000 9 C 3.297576 1.462361 2.283024 0.000000 10 H 3.111612 2.283026 2.767027 1.079726 0.000000 11 H 2.501053 3.629963 4.433935 2.466086 2.496951 12 H 4.299071 2.466076 2.496948 3.629957 4.433929 13 C 3.469432 3.102886 4.055575 2.715357 3.490175 14 H 4.306559 3.317947 4.376937 2.760995 3.570896 15 H 3.783061 4.173629 5.078310 3.750684 4.409932 16 C 3.990301 2.715353 3.490176 3.102884 4.055570 17 H 4.937704 2.760994 3.570900 3.317946 4.376934 18 H 4.481874 3.750677 4.409931 4.173627 5.078304 19 O 4.509802 2.328614 3.265910 1.421025 2.055942 20 O 5.118873 1.421026 2.055942 2.328614 3.265912 21 C 5.453176 2.332554 3.209811 2.332554 3.209813 22 H 6.337507 3.073976 3.744508 3.073974 3.744511 23 H 5.775263 3.001600 3.959671 3.001600 3.959671 11 12 13 14 15 11 H 0.000000 12 H 4.851776 0.000000 13 C 2.200606 3.510468 0.000000 14 H 2.482660 4.170910 1.110033 0.000000 15 H 2.575889 4.213658 1.107202 1.768695 0.000000 16 C 3.510468 2.200606 1.541851 2.191321 2.181660 17 H 4.170911 2.482661 2.191321 2.315212 2.904216 18 H 4.213656 2.575887 2.181660 2.904219 2.291884 19 O 2.927855 4.456800 2.934378 2.412579 3.934028 20 O 4.456808 2.927845 3.492663 3.347893 4.561812 21 C 4.106001 4.105992 3.338157 2.754965 4.359405 22 H 4.968460 4.968451 4.414026 3.753235 5.419905 23 H 4.231909 4.231902 3.023091 2.273772 3.894586 16 17 18 19 20 16 C 0.000000 17 H 1.110033 0.000000 18 H 1.107202 1.768695 0.000000 19 O 3.492659 3.347890 4.561810 0.000000 20 O 2.934376 2.412579 3.934025 2.327147 0.000000 21 C 3.338154 2.754962 4.359403 1.449552 1.449552 22 H 4.414023 3.753232 5.419903 2.072650 2.072650 23 H 3.023089 2.273768 3.894585 2.082544 2.082545 21 22 23 21 C 0.000000 22 H 1.098384 0.000000 23 H 1.097923 1.860209 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): 1.9131907 1.1097482 1.0328687 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 383.9396738460 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.245744714013E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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 0.005239511 -0.009499907 -0.006917628 2 6 -0.047977120 -0.010490903 -0.020499457 3 6 -0.047977054 0.010490827 -0.020499246 4 6 0.005239463 0.009500055 -0.006917512 5 1 0.002087237 0.000784181 0.002464045 6 1 0.002087248 -0.000784180 0.002464041 7 6 0.039078186 0.020275067 0.028638785 8 1 -0.003255326 -0.002449115 -0.002310681 9 6 0.039078181 -0.020275245 0.028638612 10 1 -0.003255367 0.002449123 -0.002310723 11 1 0.000008107 0.000290926 -0.000165490 12 1 0.000008152 -0.000290923 -0.000165465 13 6 0.001310277 -0.000174907 0.001886937 14 1 0.000233293 0.000215344 0.001035969 15 1 0.000628346 -0.000326135 -0.000766328 16 6 0.001310268 0.000174957 0.001886969 17 1 0.000233302 -0.000215347 0.001035978 18 1 0.000628355 0.000326145 -0.000766340 19 8 0.000815515 0.001498532 -0.002226386 20 8 0.000815502 -0.001498532 -0.002226327 21 6 0.003344544 0.000000032 -0.001933516 22 1 0.000287885 0.000000003 -0.000245025 23 1 0.000031497 0.000000003 -0.000101212 ------------------------------------------------------------------- Cartesian Forces: Max 0.047977120 RMS 0.012979433 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 = 0.000015278 at pt 45 Maximum DWI gradient std dev = 0.004540132 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.03075 # 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 2.053983 0.679822 -0.696506 2 6 0 1.029363 1.337213 0.087192 3 6 0 1.029375 -1.337214 0.087184 4 6 0 2.053988 -0.679809 -0.696510 5 1 0 2.680097 1.263492 -1.362424 6 1 0 2.680105 -1.263470 -1.362433 7 6 0 -0.540564 0.738070 -0.927263 8 1 0 -0.423326 1.373293 -1.795101 9 6 0 -0.540564 -0.738062 -0.927271 10 1 0 -0.423319 -1.373278 -1.795112 11 1 0 0.955978 -2.424583 0.024437 12 1 0 0.955964 2.424583 0.024456 13 6 0 0.725386 -0.770977 1.457753 14 1 0 -0.264712 -1.156705 1.779627 15 1 0 1.452556 -1.147448 2.201902 16 6 0 0.725381 0.770964 1.457759 17 1 0 -0.264717 1.156685 1.779639 18 1 0 1.452552 1.147434 2.201908 19 8 0 -1.677029 -1.163167 -0.182173 20 8 0 -1.677032 1.163166 -0.182162 21 6 0 -2.336528 -0.000004 0.375467 22 1 0 -3.378351 -0.000004 0.027269 23 1 0 -2.198007 -0.000009 1.464740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447823 0.000000 3 C 2.394248 2.674427 0.000000 4 C 1.359631 2.394248 1.447822 0.000000 5 H 1.084498 2.198122 3.404396 2.147527 0.000000 6 H 2.147526 3.404396 2.198121 1.084498 2.526961 7 C 2.605440 1.962846 2.792958 2.965692 3.292125 8 H 2.797298 2.377948 3.605577 3.399885 3.135363 9 C 2.965691 2.792950 1.962858 2.605446 3.816835 10 H 3.399880 3.605568 2.377953 2.797298 4.095237 11 H 3.370860 3.763035 1.091648 2.183947 4.300914 12 H 2.183947 1.091649 3.763036 3.370861 2.498840 13 C 2.917331 2.532846 1.513768 2.532657 3.989155 14 H 3.857514 3.280030 2.138132 3.425647 4.939811 15 H 3.478706 3.290081 2.164977 2.996865 4.474808 16 C 2.532656 1.513769 2.532845 2.917331 3.466544 17 H 3.425648 2.138133 3.280032 3.857515 4.307655 18 H 2.996862 2.164978 3.290077 3.478702 3.771577 19 O 4.193042 3.694458 2.725338 3.797192 5.125057 20 O 3.797189 2.725329 3.694467 4.193045 4.515269 21 C 4.570326 3.633246 3.633255 4.570329 5.457399 22 H 5.522342 4.606483 4.606492 5.522345 6.342905 23 H 4.817943 3.755226 3.755233 4.817945 5.777991 6 7 8 9 10 6 H 0.000000 7 C 3.816837 0.000000 8 H 4.095242 1.081848 0.000000 9 C 3.292132 1.476132 2.285758 0.000000 10 H 3.135365 2.285760 2.746571 1.081848 0.000000 11 H 2.498841 3.625982 4.431372 2.447395 2.513655 12 H 4.300914 2.447385 2.513651 3.625976 4.431366 13 C 3.466545 3.093244 4.061834 2.700381 3.501917 14 H 4.307655 3.315648 4.382320 2.752936 3.584803 15 H 3.771581 4.161656 5.084201 3.732539 4.421089 16 C 3.989154 2.700376 3.501918 3.093242 4.061830 17 H 4.939812 2.752935 3.584807 3.315647 4.382318 18 H 4.474804 3.732533 4.421087 4.161654 5.084196 19 O 4.515273 2.336967 3.256829 1.423881 2.053656 20 O 5.125060 1.423883 2.053656 2.336966 3.256832 21 C 5.457403 2.338235 3.202757 2.338235 3.202758 22 H 6.342910 3.083653 3.733517 3.083652 3.733519 23 H 5.777995 3.002259 3.957527 3.002259 3.957527 11 12 13 14 15 11 H 0.000000 12 H 4.849166 0.000000 13 C 2.200450 3.509859 0.000000 14 H 2.485617 4.170887 1.110262 0.000000 15 H 2.572745 4.212752 1.106465 1.768449 0.000000 16 C 3.509859 2.200450 1.541941 2.190843 2.182392 17 H 4.170888 2.485618 2.190843 2.313390 2.904541 18 H 4.212750 2.572743 2.182392 2.904544 2.294882 19 O 2.926873 4.455031 2.935092 2.417300 3.934255 20 O 4.455038 2.926864 3.493113 3.350383 4.562567 21 C 4.103950 4.103941 3.337822 2.757180 4.360005 22 H 4.966387 4.966378 4.413766 3.755457 5.420637 23 H 4.230916 4.230910 3.023353 2.274803 3.897002 16 17 18 19 20 16 C 0.000000 17 H 1.110262 0.000000 18 H 1.106464 1.768449 0.000000 19 O 3.493110 3.350380 4.562564 0.000000 20 O 2.935090 2.417300 3.934251 2.326333 0.000000 21 C 3.337819 2.757177 4.360003 1.448741 1.448740 22 H 4.413763 3.755455 5.420635 2.071548 2.071548 23 H 3.023350 2.274799 3.897002 2.082469 2.082470 21 22 23 21 C 0.000000 22 H 1.098470 0.000000 23 H 1.098046 1.859982 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): 1.9171038 1.1131052 1.0353954 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 384.1311185269 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.332419815297E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=3.98D-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 0.004503562 -0.007971717 -0.006683408 2 6 -0.052003221 -0.012076418 -0.023660717 3 6 -0.052003277 0.012076408 -0.023660561 4 6 0.004503557 0.007971861 -0.006683307 5 1 0.002280705 0.000896043 0.002837966 6 1 0.002280720 -0.000896042 0.002837964 7 6 0.042719371 0.020307708 0.031858162 8 1 -0.003109467 -0.002770565 -0.002033586 9 6 0.042719493 -0.020307965 0.031858039 10 1 -0.003109526 0.002770580 -0.002033633 11 1 -0.000195350 0.000405318 -0.000261740 12 1 -0.000195297 -0.000405315 -0.000261711 13 6 0.001065163 -0.000096119 0.001578430 14 1 0.000311315 0.000237268 0.001274010 15 1 0.000816039 -0.000418404 -0.001071765 16 6 0.001065157 0.000096171 0.001578427 17 1 0.000311326 -0.000237270 0.001274014 18 1 0.000816044 0.000418420 -0.001071778 19 8 0.001400661 0.001696275 -0.002494568 20 8 0.001400670 -0.001696266 -0.002494528 21 6 0.004034385 0.000000022 -0.002273000 22 1 0.000345440 0.000000004 -0.000292607 23 1 0.000042527 0.000000002 -0.000120104 ------------------------------------------------------------------- Cartesian Forces: Max 0.052003277 RMS 0.014096874 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 = 0.000010985 at pt 45 Maximum DWI gradient std dev = 0.003257868 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.28842 # 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 2.055264 0.677500 -0.698553 2 6 0 1.012415 1.333173 0.079280 3 6 0 1.012427 -1.333173 0.079272 4 6 0 2.055269 -0.677488 -0.698558 5 1 0 2.689023 1.267098 -1.351164 6 1 0 2.689031 -1.267076 -1.351173 7 6 0 -0.526605 0.744406 -0.916730 8 1 0 -0.434494 1.362629 -1.802461 9 6 0 -0.526606 -0.744398 -0.916739 10 1 0 -0.434488 -1.362614 -1.802472 11 1 0 0.954782 -2.422913 0.023244 12 1 0 0.954767 2.422913 0.023264 13 6 0 0.725674 -0.770993 1.458180 14 1 0 -0.263388 -1.155805 1.784849 15 1 0 1.456006 -1.149183 2.197274 16 6 0 0.725670 0.770980 1.458185 17 1 0 -0.263392 1.155784 1.784861 18 1 0 1.456003 1.149169 2.197280 19 8 0 -1.676616 -1.162744 -0.182791 20 8 0 -1.676619 1.162743 -0.182780 21 6 0 -2.335146 -0.000004 0.374700 22 1 0 -3.376938 -0.000004 0.026083 23 1 0 -2.197819 -0.000009 1.464254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456868 0.000000 3 C 2.394855 2.666346 0.000000 4 C 1.354989 2.394855 1.456867 0.000000 5 H 1.084055 2.204892 3.408596 2.146847 0.000000 6 H 2.146847 3.408597 2.204891 1.084055 2.534173 7 C 2.591935 1.925426 2.770736 2.955581 3.286670 8 H 2.808365 2.373892 3.591914 3.402881 3.157397 9 C 2.955580 2.770728 1.925439 2.591941 3.817735 10 H 3.402876 3.591905 2.373897 2.808365 4.107965 11 H 3.368177 3.756945 1.092700 2.185996 4.302646 12 H 2.185996 1.092701 3.756946 3.368177 2.496518 13 C 2.918465 2.532015 1.516463 2.535366 3.987601 14 H 3.860627 3.275919 2.137324 3.431073 4.941837 15 H 3.475873 3.293139 2.171762 2.994570 4.466559 16 C 2.535365 1.516464 2.532014 2.918464 3.463138 17 H 3.431074 2.137325 3.275921 3.860628 4.308572 18 H 2.994567 2.171762 3.293135 3.475869 3.758416 19 O 4.192784 3.678202 2.707152 3.798480 5.131084 20 O 3.798478 2.707143 3.678211 4.192787 4.520491 21 C 4.570184 3.615356 3.615365 4.570187 5.461357 22 H 5.522040 4.587658 4.587667 5.522043 6.348088 23 H 4.819281 3.741808 3.741815 4.819283 5.780428 6 7 8 9 10 6 H 0.000000 7 C 3.817738 0.000000 8 H 4.107970 1.084068 0.000000 9 C 3.286677 1.488804 2.287477 0.000000 10 H 3.157399 2.287479 2.725243 1.084067 0.000000 11 H 2.496518 3.620769 4.426467 2.428063 2.527359 12 H 4.302646 2.428053 2.527355 3.620763 4.426461 13 C 3.463139 3.082992 4.065724 2.684986 3.511102 14 H 4.308572 3.313399 4.386408 2.745380 3.597348 15 H 3.758421 4.148910 5.087344 3.713715 4.429163 16 C 3.987600 2.684981 3.511103 3.082990 4.065720 17 H 4.941839 2.745380 3.597352 3.313399 4.386407 18 H 4.466555 3.713708 4.429161 4.148908 5.087339 19 O 4.520495 2.344870 3.247107 1.426960 2.050902 20 O 5.131088 1.426962 2.050901 2.344869 3.247110 21 C 5.461361 2.343663 3.195196 2.343662 3.195197 22 H 6.348093 3.093127 3.722676 3.093126 3.722678 23 H 5.780432 3.002698 3.954431 3.002698 3.954431 11 12 13 14 15 11 H 0.000000 12 H 4.845825 0.000000 13 C 2.200083 3.508918 0.000000 14 H 2.488523 4.170648 1.110422 0.000000 15 H 2.569050 4.211583 1.105745 1.768178 0.000000 16 C 3.508917 2.200083 1.541974 2.190308 2.183271 17 H 4.170649 2.488524 2.190307 2.311590 2.905046 18 H 4.211581 2.569048 2.183271 2.905049 2.298352 19 O 2.924847 4.452367 2.935516 2.422575 3.934236 20 O 4.452375 2.924838 3.493293 3.353275 4.563223 21 C 4.100931 4.100922 3.337211 2.759815 4.360645 22 H 4.963294 4.963285 4.413247 3.758102 5.421442 23 H 4.229168 4.229161 3.023452 2.276108 3.899789 16 17 18 19 20 16 C 0.000000 17 H 1.110422 0.000000 18 H 1.105745 1.768178 0.000000 19 O 3.493290 3.353272 4.563220 0.000000 20 O 2.935513 2.422575 3.934233 2.325488 0.000000 21 C 3.337208 2.759813 4.360643 1.447903 1.447903 22 H 4.413244 3.758099 5.421440 2.070432 2.070432 23 H 3.023450 2.276105 3.899788 2.082394 2.082394 21 22 23 21 C 0.000000 22 H 1.098573 0.000000 23 H 1.098175 1.859747 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): 1.9214939 1.1167114 1.0380530 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 384.3541197125 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.424253268383E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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 0.003458495 -0.006323351 -0.006116686 2 6 -0.053953574 -0.013189313 -0.025876571 3 6 -0.053953799 0.013189381 -0.025876507 4 6 0.003458522 0.006323489 -0.006116598 5 1 0.002365827 0.000968355 0.003127507 6 1 0.002365847 -0.000968355 0.003127507 7 6 0.044561492 0.019375773 0.033862872 8 1 -0.002749731 -0.002957826 -0.001621854 9 6 0.044561753 -0.019376111 0.033862826 10 1 -0.002749799 0.002957845 -0.001621899 11 1 -0.000435670 0.000512726 -0.000367039 12 1 -0.000435613 -0.000512719 -0.000367009 13 6 0.000725851 -0.000012814 0.001067202 14 1 0.000393630 0.000236310 0.001476524 15 1 0.000996347 -0.000492852 -0.001378950 16 6 0.000725848 0.000012869 0.001067175 17 1 0.000393641 -0.000236312 0.001476524 18 1 0.000996349 0.000492872 -0.001378963 19 8 0.002091892 0.001828268 -0.002672000 20 8 0.002091910 -0.001828256 -0.002671974 21 6 0.004636986 0.000000016 -0.002534354 22 1 0.000396621 0.000000003 -0.000331769 23 1 0.000057177 0.000000001 -0.000135966 ------------------------------------------------------------------- Cartesian Forces: Max 0.053953799 RMS 0.014669080 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 = 0.000007963 at pt 45 Maximum DWI gradient std dev = 0.002425488 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.54610 # 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 2.056164 0.675735 -0.700345 2 6 0 0.995508 1.328951 0.071000 3 6 0 0.995520 -1.328951 0.070992 4 6 0 2.056169 -0.675723 -0.700350 5 1 0 2.697896 1.270825 -1.339225 6 1 0 2.697905 -1.270804 -1.339235 7 6 0 -0.512628 0.750213 -0.905983 8 1 0 -0.443829 1.351700 -1.807971 9 6 0 -0.512628 -0.750205 -0.905991 10 1 0 -0.443823 -1.351685 -1.807982 11 1 0 0.952704 -2.420906 0.021688 12 1 0 0.952690 2.420907 0.021708 13 6 0 0.725845 -0.770984 1.458415 14 1 0 -0.261790 -1.154968 1.790628 15 1 0 1.460021 -1.151115 2.191646 16 6 0 0.725841 0.770971 1.458421 17 1 0 -0.261795 1.154947 1.790641 18 1 0 1.460018 1.151101 2.191651 19 8 0 -1.676043 -1.162308 -0.183427 20 8 0 -1.676046 1.162306 -0.183416 21 6 0 -2.333623 -0.000004 0.373881 22 1 0 -3.375380 -0.000004 0.024792 23 1 0 -2.197575 -0.000009 1.463727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465147 0.000000 3 C 2.395557 2.657902 0.000000 4 C 1.351458 2.395558 1.465146 0.000000 5 H 1.083568 2.211388 3.412570 2.146864 0.000000 6 H 2.146864 3.412571 2.211388 1.083568 2.541629 7 C 2.578086 1.887831 2.748075 2.945216 3.281189 8 H 2.816688 2.367011 3.576048 3.404006 3.177531 9 C 2.945214 2.748067 1.887844 2.578091 3.818340 10 H 3.404002 3.576039 2.367017 2.816688 4.119186 11 H 3.365731 3.750425 1.093906 2.187382 4.304261 12 H 2.187382 1.093906 3.750426 3.365731 2.494107 13 C 2.919416 2.531278 1.519538 2.537539 3.985569 14 H 3.863849 3.272273 2.137346 3.436216 4.943703 15 H 3.472230 3.296003 2.178201 2.990824 4.457037 16 C 2.537538 1.519539 2.531277 2.919416 3.459144 17 H 3.436217 2.137347 3.272275 3.863850 4.309206 18 H 2.990820 2.178201 3.295999 3.472226 3.743496 19 O 4.192252 3.661733 2.688819 3.799129 5.136862 20 O 3.799126 2.688810 3.661742 4.192255 4.525378 21 C 4.569553 3.597356 3.597365 4.569555 5.464972 22 H 5.521242 4.568689 4.568698 5.521245 6.352970 23 H 4.820179 3.728485 3.728492 4.820181 5.782490 6 7 8 9 10 6 H 0.000000 7 C 3.818342 0.000000 8 H 4.119191 1.086325 0.000000 9 C 3.281196 1.500418 2.288297 0.000000 10 H 3.177534 2.288299 2.703385 1.086324 0.000000 11 H 2.494108 3.614384 4.419334 2.408117 2.537954 12 H 4.304261 2.408108 2.537951 3.614378 4.419328 13 C 3.459145 3.072171 4.067334 2.669206 3.517767 14 H 4.309206 3.311245 4.389355 2.738340 3.608577 15 H 3.743501 4.135420 5.087795 3.694242 4.434171 16 C 3.985569 2.669202 3.517767 3.072169 4.067330 17 H 4.943704 2.738339 3.608580 3.311245 4.389353 18 H 4.457033 3.694236 4.434168 4.135418 5.087790 19 O 4.525382 2.352309 3.236932 1.430196 2.047782 20 O 5.136866 1.430198 2.047781 2.352309 3.236934 21 C 5.464976 2.348807 3.187303 2.348807 3.187304 22 H 6.352975 3.102340 3.712157 3.102339 3.712160 23 H 5.782493 3.002899 3.950537 3.002898 3.950538 11 12 13 14 15 11 H 0.000000 12 H 4.841813 0.000000 13 C 2.199521 3.507671 0.000000 14 H 2.491335 4.170242 1.110509 0.000000 15 H 2.564850 4.210149 1.105053 1.767898 0.000000 16 C 3.507670 2.199521 1.541956 2.189753 2.184275 17 H 4.170243 2.491335 2.189753 2.309914 2.905749 18 H 4.210148 2.564848 2.184275 2.905752 2.302216 19 O 2.921721 4.448791 2.935617 2.428386 3.933954 20 O 4.448799 2.921713 3.493180 3.356595 4.563744 21 C 4.096920 4.096912 3.336310 2.762898 4.361314 22 H 4.959142 4.959134 4.412452 3.761191 5.422307 23 H 4.226639 4.226632 3.023378 2.277730 3.902937 16 17 18 19 20 16 C 0.000000 17 H 1.110509 0.000000 18 H 1.105053 1.767898 0.000000 19 O 3.493176 3.356592 4.563741 0.000000 20 O 2.935614 2.428386 3.933951 2.324614 0.000000 21 C 3.336307 2.762895 4.361312 1.447050 1.447049 22 H 4.412448 3.761189 5.422305 2.069312 2.069312 23 H 3.023375 2.277727 3.902936 2.082318 2.082318 21 22 23 21 C 0.000000 22 H 1.098690 0.000000 23 H 1.098305 1.859504 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): 1.9263655 1.1205694 1.0408465 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 384.6091810879 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.518302272048E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 0.002297936 -0.004861260 -0.005390867 2 6 -0.054376245 -0.013841154 -0.027200462 3 6 -0.054376665 0.013841312 -0.027200513 4 6 0.002297977 0.004861390 -0.005390793 5 1 0.002369994 0.001008052 0.003348952 6 1 0.002370016 -0.001008053 0.003348955 7 6 0.044987777 0.017921838 0.034880635 8 1 -0.002273935 -0.003031227 -0.001172274 9 6 0.044988204 -0.017922263 0.034880692 10 1 -0.002274008 0.003031250 -0.001172313 11 1 -0.000682964 0.000600820 -0.000471635 12 1 -0.000682903 -0.000600811 -0.000471602 13 6 0.000359784 0.000062991 0.000432247 14 1 0.000476985 0.000215497 0.001638094 15 1 0.001160879 -0.000545291 -0.001669637 16 6 0.000359789 -0.000062929 0.000432210 17 1 0.000476996 -0.000215497 0.001638088 18 1 0.001160877 0.000545313 -0.001669646 19 8 0.002843904 0.001904448 -0.002776956 20 8 0.002843935 -0.001904434 -0.002776949 21 6 0.005154663 0.000000006 -0.002723360 22 1 0.000442175 0.000000003 -0.000363924 23 1 0.000074830 0.000000001 -0.000148942 ------------------------------------------------------------------- Cartesian Forces: Max 0.054376665 RMS 0.014829406 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 = 0.000006226 at pt 45 Maximum DWI gradient std dev = 0.001905266 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.80378 # 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 2.056697 0.674391 -0.701898 2 6 0 0.978654 1.324591 0.062431 3 6 0 0.978666 -1.324592 0.062423 4 6 0 2.056702 -0.674378 -0.701903 5 1 0 2.706675 1.274654 -1.326567 6 1 0 2.706684 -1.274632 -1.326577 7 6 0 -0.498695 0.755524 -0.895049 8 1 0 -0.451306 1.340635 -1.811793 9 6 0 -0.498695 -0.755516 -0.895057 10 1 0 -0.451299 -1.340620 -1.811805 11 1 0 0.949730 -2.418610 0.019755 12 1 0 0.949716 2.418611 0.019775 13 6 0 0.725902 -0.770954 1.458442 14 1 0 -0.259889 -1.154238 1.796936 15 1 0 1.464616 -1.153202 2.184990 16 6 0 0.725898 0.770941 1.458447 17 1 0 -0.259894 1.154217 1.796948 18 1 0 1.464612 1.153188 2.184995 19 8 0 -1.675291 -1.161859 -0.184081 20 8 0 -1.675294 1.161858 -0.184069 21 6 0 -2.331949 -0.000004 0.373012 22 1 0 -3.373662 -0.000004 0.023393 23 1 0 -2.197260 -0.000009 1.463156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472799 0.000000 3 C 2.396303 2.649183 0.000000 4 C 1.348769 2.396304 1.472798 0.000000 5 H 1.083050 2.217626 3.416341 2.147416 0.000000 6 H 2.147416 3.416341 2.217625 1.083051 2.549286 7 C 2.563965 1.850180 2.725111 2.934617 3.275683 8 H 2.822380 2.357490 3.558221 3.403269 3.195722 9 C 2.934616 2.725103 1.850192 2.563970 3.818662 10 H 3.403264 3.558213 2.357496 2.822380 4.128912 11 H 3.363453 3.743556 1.095233 2.188270 4.305768 12 H 2.188270 1.095233 3.743557 3.363453 2.491622 13 C 2.920120 2.530620 1.522916 2.539182 3.982994 14 H 3.867121 3.269111 2.138124 3.441083 4.945330 15 H 3.467676 3.298617 2.184219 2.985630 4.446148 16 C 2.539181 1.522917 2.530619 2.920120 3.454491 17 H 3.441084 2.138125 3.269113 3.867122 4.309452 18 H 2.985627 2.184219 3.298613 3.467672 3.726734 19 O 4.191382 3.645083 2.670344 3.799151 5.142324 20 O 3.799149 2.670335 3.645092 4.191385 4.529865 21 C 4.568420 3.579261 3.579270 4.568422 5.468186 22 H 5.519933 4.549587 4.549596 5.519936 6.357487 23 H 4.820625 3.715243 3.715250 4.820627 5.784108 6 7 8 9 10 6 H 0.000000 7 C 3.818665 0.000000 8 H 4.128917 1.088587 0.000000 9 C 3.275689 1.511040 2.288340 0.000000 10 H 3.195725 2.288342 2.681256 1.088586 0.000000 11 H 2.491623 3.606928 4.410147 2.387613 2.545497 12 H 4.305768 2.387604 2.545494 3.606923 4.410142 13 C 3.454492 3.060832 4.066825 2.653080 3.522050 14 H 4.309452 3.309230 4.391350 2.731819 3.618616 15 H 3.726738 4.121221 5.085691 3.674157 4.436240 16 C 3.982994 2.653076 3.522050 3.060830 4.066821 17 H 4.945331 2.731818 3.618619 3.309229 4.391349 18 H 4.446143 3.674151 4.436237 4.121219 5.085687 19 O 4.529870 2.359283 3.226464 1.433521 2.044406 20 O 5.142328 1.433522 2.044406 2.359282 3.226466 21 C 5.468190 2.353641 3.179231 2.353640 3.179233 22 H 6.357492 3.111237 3.702079 3.111236 3.702082 23 H 5.784111 3.002846 3.946008 3.002846 3.946009 11 12 13 14 15 11 H 0.000000 12 H 4.837221 0.000000 13 C 2.198793 3.506162 0.000000 14 H 2.494030 4.169735 1.110527 0.000000 15 H 2.560196 4.208459 1.104393 1.767626 0.000000 16 C 3.506162 2.198793 1.541894 2.189215 2.185382 17 H 4.169736 2.494031 2.189215 2.308454 2.906663 18 H 4.208457 2.560193 2.185382 2.906666 2.306390 19 O 2.917483 4.444321 2.935374 2.434717 3.933394 20 O 4.444328 2.917475 3.492757 3.360365 4.564097 21 C 4.091927 4.091919 3.335113 2.766451 4.361999 22 H 4.953927 4.953919 4.411367 3.764744 5.423219 23 H 4.223338 4.223332 3.023120 2.279706 3.906435 16 17 18 19 20 16 C 0.000000 17 H 1.110526 0.000000 18 H 1.104393 1.767626 0.000000 19 O 3.492753 3.360362 4.564094 0.000000 20 O 2.935371 2.434717 3.933390 2.323717 0.000000 21 C 3.335110 2.766448 4.361996 1.446188 1.446188 22 H 4.411364 3.764742 5.423216 2.068192 2.068192 23 H 3.023118 2.279703 3.906434 2.082243 2.082243 21 22 23 21 C 0.000000 22 H 1.098818 0.000000 23 H 1.098433 1.859258 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): 1.9317051 1.1246787 1.0437770 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 384.8960127520 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.612270303039E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 0.001125492 -0.003668195 -0.004595454 2 6 -0.053557073 -0.014038779 -0.027673035 3 6 -0.053557715 0.014039032 -0.027673225 4 6 0.001125535 0.003668317 -0.004595391 5 1 0.002311979 0.001020623 0.003511132 6 1 0.002312002 -0.001020626 0.003511139 7 6 0.044216423 0.016181463 0.035025641 8 1 -0.001752926 -0.003012573 -0.000743681 9 6 0.044217014 -0.016181972 0.035025818 10 1 -0.001752995 0.003012594 -0.000743708 11 1 -0.000915866 0.000661907 -0.000568113 12 1 -0.000915801 -0.000661894 -0.000568081 13 6 0.000009916 0.000125888 -0.000263680 14 1 0.000558557 0.000178941 0.001756550 15 1 0.001303828 -0.000574240 -0.001930796 16 6 0.000009930 -0.000125819 -0.000263718 17 1 0.000558567 -0.000178940 0.001756539 18 1 0.001303822 0.000574265 -0.001930800 19 8 0.003616290 0.001930291 -0.002820617 20 8 0.003616321 -0.001930286 -0.002820624 21 6 0.005589467 0.000000000 -0.002846669 22 1 0.000482420 0.000000002 -0.000390025 23 1 0.000094814 0.000000001 -0.000159202 ------------------------------------------------------------------- Cartesian Forces: Max 0.053557715 RMS 0.014643421 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= -0.0010587175 Current lowest Hessian eigenvalue = 0.0006211598 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005343 at pt 67 Maximum DWI gradient std dev = 0.001579516 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06147 # 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 2.056873 0.673359 -0.703227 2 6 0 0.961859 1.320141 0.053647 3 6 0 0.961871 -1.320141 0.053638 4 6 0 2.056878 -0.673347 -0.703232 5 1 0 2.715338 1.278575 -1.313117 6 1 0 2.715347 -1.278553 -1.313127 7 6 0 -0.484864 0.760373 -0.883956 8 1 0 -0.456971 1.329510 -1.814132 9 6 0 -0.484864 -0.760365 -0.883964 10 1 0 -0.456965 -1.329495 -1.814143 11 1 0 0.945858 -2.416081 0.017438 12 1 0 0.945844 2.416082 0.017458 13 6 0 0.725856 -0.770904 1.458244 14 1 0 -0.257647 -1.153654 1.803756 15 1 0 1.469814 -1.155403 2.177270 16 6 0 0.725852 0.770891 1.458249 17 1 0 -0.257652 1.153633 1.803768 18 1 0 1.469810 1.155389 2.177276 19 8 0 -1.674339 -1.161400 -0.184753 20 8 0 -1.674342 1.161399 -0.184742 21 6 0 -2.330113 -0.000004 0.372095 22 1 0 -3.371765 -0.000004 0.021874 23 1 0 -2.196859 -0.000009 1.462539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479946 0.000000 3 C 2.397065 2.640282 0.000000 4 C 1.346705 2.397065 1.479945 0.000000 5 H 1.082511 2.223614 3.419941 2.148378 0.000000 6 H 2.148378 3.419942 2.223614 1.082511 2.557128 7 C 2.549639 1.812580 2.701975 2.923810 3.270170 8 H 2.825607 2.345584 3.538690 3.400730 3.212033 9 C 2.923809 2.701968 1.812592 2.549644 3.818736 10 H 3.400726 3.538682 2.345590 2.825608 4.137217 11 H 3.361302 3.736432 1.096654 2.188802 4.307194 12 H 2.188802 1.096655 3.736433 3.361303 2.489069 13 C 2.920523 2.530032 1.526525 2.540297 3.979805 14 H 3.870393 3.266457 2.139591 3.445679 4.946643 15 H 3.462120 3.300926 2.189739 2.978979 4.433778 16 C 2.540297 1.526526 2.530031 2.920522 3.449097 17 H 3.445680 2.139592 3.266458 3.870394 4.309206 18 H 2.978975 2.189739 3.300922 3.462115 3.708013 19 O 4.190119 3.628281 2.651722 3.798551 5.147422 20 O 3.798549 2.651713 3.628290 4.190122 4.533901 21 C 4.566769 3.561077 3.561086 4.566771 5.470949 22 H 5.518088 4.530352 4.530361 5.518091 6.361587 23 H 4.820602 3.702064 3.702070 4.820604 5.785217 6 7 8 9 10 6 H 0.000000 7 C 3.818739 0.000000 8 H 4.137221 1.090835 0.000000 9 C 3.270176 1.520739 2.287699 0.000000 10 H 3.212036 2.287701 2.659004 1.090834 0.000000 11 H 2.489070 3.598520 4.399094 2.366619 2.550152 12 H 4.307195 2.366611 2.550148 3.598514 4.399089 13 C 3.449098 3.049025 4.064389 2.636644 3.524146 14 H 4.309206 3.307405 4.392601 2.725829 3.627649 15 H 3.708017 4.106346 5.081199 3.653488 4.435557 16 C 3.979804 2.636640 3.524146 3.049024 4.064386 17 H 4.946644 2.725828 3.627652 3.307404 4.392600 18 H 4.433774 3.653482 4.435554 4.106344 5.081194 19 O 4.533905 2.365787 3.215819 1.436863 2.040874 20 O 5.147426 1.436864 2.040874 2.365787 3.215822 21 C 5.470953 2.358130 3.171096 2.358130 3.171098 22 H 6.361592 3.119759 3.692498 3.119758 3.692501 23 H 5.785220 3.002524 3.940990 3.002524 3.940991 11 12 13 14 15 11 H 0.000000 12 H 4.832163 0.000000 13 C 2.197937 3.504445 0.000000 14 H 2.496613 4.169204 1.110475 0.000000 15 H 2.555134 4.206523 1.103771 1.767381 0.000000 16 C 3.504445 2.197937 1.541796 2.188726 2.186568 17 H 4.169205 2.496614 2.188726 2.307287 2.907798 18 H 4.206522 2.555131 2.186568 2.907801 2.310792 19 O 2.912136 4.438989 2.934767 2.441566 3.932542 20 O 4.438996 2.912128 3.492012 3.364613 4.564251 21 C 4.085975 4.085968 3.333610 2.770501 4.362688 22 H 4.947658 4.947650 4.409982 3.768785 5.424165 23 H 4.219288 4.219282 3.022675 2.282076 3.910277 16 17 18 19 20 16 C 0.000000 17 H 1.110475 0.000000 18 H 1.103771 1.767381 0.000000 19 O 3.492009 3.364610 4.564249 0.000000 20 O 2.934765 2.441565 3.932538 2.322800 0.000000 21 C 3.333606 2.770499 4.362686 1.445324 1.445323 22 H 4.409979 3.768783 5.424162 2.067073 2.067073 23 H 3.022672 2.282072 3.910276 2.082169 2.082169 21 22 23 21 C 0.000000 22 H 1.098951 0.000000 23 H 1.098556 1.859010 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): 1.9374907 1.1290408 1.0468453 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 385.2141154178 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.704149287709E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 -0.000002818 -0.002730702 -0.003772830 2 6 -0.051617747 -0.013778886 -0.027314211 3 6 -0.051618624 0.013779239 -0.027314550 4 6 -0.000002786 0.002730815 -0.003772776 5 1 0.002204261 0.001009705 0.003617004 6 1 0.002204283 -0.001009711 0.003617014 7 6 0.042352923 0.014267480 0.034333660 8 1 -0.001237180 -0.002921057 -0.000370419 9 6 0.042353678 -0.014268071 0.034333965 10 1 -0.001237240 0.002921075 -0.000370432 11 1 -0.001119167 0.000690875 -0.000650384 12 1 -0.001119100 -0.000690857 -0.000650349 13 6 -0.000294817 0.000173346 -0.000969671 14 1 0.000635868 0.000130836 0.001831030 15 1 0.001420706 -0.000579271 -0.002152273 16 6 -0.000294790 -0.000173269 -0.000969696 17 1 0.000635877 -0.000130833 0.001831011 18 1 0.001420695 0.000579296 -0.002152268 19 8 0.004370799 0.001907656 -0.002808350 20 8 0.004370823 -0.001907660 -0.002808373 21 6 0.005940697 -0.000000008 -0.002909785 22 1 0.000517143 0.000000001 -0.000410444 23 1 0.000116516 0.000000002 -0.000166874 ------------------------------------------------------------------- Cartesian Forces: Max 0.051618624 RMS 0.014136117 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 = 0.000005088 at pt 29 Maximum DWI gradient std dev = 0.001387404 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31916 # 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 2.056691 0.672559 -0.704339 2 6 0 0.945124 1.315651 0.044716 3 6 0 0.945135 -1.315651 0.044708 4 6 0 2.056696 -0.672547 -0.704344 5 1 0 2.723892 1.282594 -1.298753 6 1 0 2.723901 -1.282572 -1.298763 7 6 0 -0.471198 0.764786 -0.872730 8 1 0 -0.460919 1.318339 -1.815205 9 6 0 -0.471197 -0.764779 -0.872738 10 1 0 -0.460913 -1.318324 -1.815216 11 1 0 0.941082 -2.413383 0.014727 12 1 0 0.941068 2.413383 0.014747 13 6 0 0.725717 -0.770840 1.457805 14 1 0 -0.255014 -1.153253 1.811097 15 1 0 1.475662 -1.157680 2.168422 16 6 0 0.725713 0.770827 1.457810 17 1 0 -0.255019 1.153232 1.811109 18 1 0 1.475658 1.157665 2.168427 19 8 0 -1.673160 -1.160933 -0.185446 20 8 0 -1.673163 1.160931 -0.185434 21 6 0 -2.328090 -0.000004 0.371124 22 1 0 -3.369656 -0.000004 0.020216 23 1 0 -2.196351 -0.000009 1.461870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486684 0.000000 3 C 2.397834 2.631302 0.000000 4 C 1.345107 2.397835 1.486683 0.000000 5 H 1.081956 2.229354 3.423411 2.149663 0.000000 6 H 2.149663 3.423412 2.229354 1.081956 2.565166 7 C 2.535169 1.775141 2.678789 2.912821 3.264693 8 H 2.826555 2.331581 3.517694 3.396472 3.226612 9 C 2.912819 2.678782 1.775152 2.535174 3.818615 10 H 3.396468 3.517686 2.331587 2.826556 4.144213 11 H 3.359268 3.729157 1.098148 2.189102 4.308583 12 H 2.189102 1.098149 3.729157 3.359268 2.486449 13 C 2.920575 2.529506 1.530297 2.540876 3.975916 14 H 3.873627 3.264340 2.141696 3.450003 4.947565 15 H 3.455448 3.302871 2.194670 2.970814 4.419764 16 C 2.540876 1.530298 2.529505 2.920574 3.442858 17 H 3.450003 2.141697 3.264342 3.873628 4.308351 18 H 2.970810 2.194670 3.302868 3.455444 3.687145 19 O 4.188405 3.611351 2.632941 3.797315 5.152121 20 O 3.797312 2.632933 3.611359 4.188408 4.537442 21 C 4.564566 3.542798 3.542807 4.564569 5.473214 22 H 5.515665 4.510972 4.510981 5.515668 6.365223 23 H 4.820080 3.688923 3.688929 4.820082 5.785750 6 7 8 9 10 6 H 0.000000 7 C 3.818618 0.000000 8 H 4.144217 1.093062 0.000000 9 C 3.264699 1.529565 2.286423 0.000000 10 H 3.226615 2.286424 2.636664 1.093062 0.000000 11 H 2.486450 3.589272 4.386343 2.345212 2.552143 12 H 4.308584 2.345204 2.552139 3.589267 4.386338 13 C 3.442859 3.036798 4.060218 2.619937 3.524273 14 H 4.308351 3.305834 4.393316 2.720407 3.635903 15 H 3.687149 4.090812 5.074475 3.632256 4.432324 16 C 3.975916 2.619933 3.524272 3.036797 4.060214 17 H 4.947566 2.720407 3.635905 3.305833 4.393315 18 H 4.419760 3.632250 4.432321 4.090809 5.074470 19 O 4.537447 2.371807 3.205064 1.440147 2.037270 20 O 5.152125 1.440149 2.037269 2.371807 3.205066 21 C 5.473219 2.362229 3.162972 2.362229 3.162974 22 H 6.365228 3.127829 3.683415 3.127828 3.683417 23 H 5.785754 3.001903 3.935605 3.001903 3.935606 11 12 13 14 15 11 H 0.000000 12 H 4.826766 0.000000 13 C 2.196999 3.502580 0.000000 14 H 2.499103 4.168738 1.110355 0.000000 15 H 2.549700 4.204354 1.103195 1.767184 0.000000 16 C 3.502580 2.196998 1.541667 2.188314 2.187814 17 H 4.168739 2.499104 2.188314 2.306485 2.909165 18 H 4.204353 2.549697 2.187814 2.909167 2.315345 19 O 2.905677 4.432833 2.933778 2.448955 3.931384 20 O 4.432839 2.905670 3.490931 3.369382 4.564175 21 C 4.079081 4.079073 3.331786 2.775095 4.363372 22 H 4.940332 4.940325 4.408279 3.773358 5.425136 23 H 4.214508 4.214502 3.022032 2.284890 3.914472 16 17 18 19 20 16 C 0.000000 17 H 1.110355 0.000000 18 H 1.103195 1.767184 0.000000 19 O 3.490928 3.369379 4.564173 0.000000 20 O 2.933776 2.448955 3.931380 2.321864 0.000000 21 C 3.331783 2.775092 4.363370 1.444458 1.444457 22 H 4.408276 3.773356 5.425133 2.065950 2.065950 23 H 3.022029 2.284886 3.914471 2.082095 2.082095 21 22 23 21 C 0.000000 22 H 1.099088 0.000000 23 H 1.098672 1.858765 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): 1.9437000 1.1336635 1.0500551 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 385.5632285356 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.792005506665E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 -0.001052855 -0.002003789 -0.002939745 2 6 -0.048579392 -0.013046652 -0.026123061 3 6 -0.048580504 0.013047105 -0.026123555 4 6 -0.001052851 0.002003895 -0.002939699 5 1 0.002054871 0.000976911 0.003664629 6 1 0.002054890 -0.000976921 0.003664643 7 6 0.039427382 0.012224328 0.032786163 8 1 -0.000762452 -0.002771385 -0.000071860 9 6 0.039428286 -0.012224991 0.032786598 10 1 -0.000762499 0.002771394 -0.000071858 11 1 -0.001281406 0.000684106 -0.000713022 12 1 -0.001281336 -0.000684082 -0.000712987 13 6 -0.000532062 0.000203662 -0.001642661 14 1 0.000706527 0.000075068 0.001860807 15 1 0.001507480 -0.000560116 -0.002324284 16 6 -0.000532019 -0.000203575 -0.001642665 17 1 0.000706534 -0.000075064 0.001860782 18 1 0.001507465 0.000560139 -0.002324269 19 8 0.005068235 0.001835155 -0.002740759 20 8 0.005068245 -0.001835175 -0.002740798 21 6 0.006202527 -0.000000018 -0.002915568 22 1 0.000545513 -0.000000001 -0.000424921 23 1 0.000139422 0.000000002 -0.000171908 ------------------------------------------------------------------- Cartesian Forces: Max 0.048580504 RMS 0.013308116 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 = 0.000005222 at pt 29 Maximum DWI gradient std dev = 0.001307871 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.57685 # 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 2.056136 0.671933 -0.705232 2 6 0 0.928449 1.311180 0.035705 3 6 0 0.928460 -1.311181 0.035697 4 6 0 2.056141 -0.671921 -0.705236 5 1 0 2.732368 1.286730 -1.283280 6 1 0 2.732377 -1.286708 -1.283290 7 6 0 -0.457765 0.768773 -0.861397 8 1 0 -0.463267 1.307080 -1.815235 9 6 0 -0.457764 -0.768766 -0.861405 10 1 0 -0.463261 -1.307065 -1.815247 11 1 0 0.935370 -2.410589 0.011602 12 1 0 0.935357 2.410589 0.011622 13 6 0 0.725497 -0.770763 1.457104 14 1 0 -0.251913 -1.153072 1.819007 15 1 0 1.482245 -1.159992 2.158328 16 6 0 0.725493 0.770750 1.457109 17 1 0 -0.251918 1.153052 1.819019 18 1 0 1.482241 1.159977 2.158334 19 8 0 -1.671721 -1.160458 -0.186163 20 8 0 -1.671724 1.160457 -0.186152 21 6 0 -2.325844 -0.000004 0.370091 22 1 0 -3.367288 -0.000004 0.018389 23 1 0 -2.195706 -0.000009 1.461136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493085 0.000000 3 C 2.398618 2.622361 0.000000 4 C 1.343854 2.398619 1.493084 0.000000 5 H 1.081390 2.234825 3.426795 2.151216 0.000000 6 H 2.151216 3.426796 2.234825 1.081390 2.573438 7 C 2.520608 1.737984 2.655674 2.901673 3.259327 8 H 2.825404 2.315787 3.495446 3.390569 3.239671 9 C 2.901671 2.655667 1.737994 2.520612 3.818374 10 H 3.390565 3.495439 2.315792 2.825406 4.150037 11 H 3.357366 3.721854 1.099694 2.189281 4.309998 12 H 2.189280 1.099694 3.721854 3.357367 2.483763 13 C 2.920217 2.529041 1.534159 2.540885 3.971210 14 H 3.876792 3.262815 2.144406 3.454045 4.948005 15 H 3.447503 3.304377 2.198886 2.961009 4.403853 16 C 2.540884 1.534160 2.529040 2.920216 3.435624 17 H 3.454046 2.144407 3.262816 3.876793 4.306750 18 H 2.961005 2.198886 3.304374 3.447498 3.663821 19 O 4.186169 3.594316 2.613978 3.795400 5.156393 20 O 3.795397 2.613970 3.594324 4.186172 4.540447 21 C 4.561750 3.524406 3.524414 4.561753 5.474927 22 H 5.512591 4.491421 4.491429 5.512594 6.368346 23 H 4.819006 3.675788 3.675794 4.819008 5.785622 6 7 8 9 10 6 H 0.000000 7 C 3.818377 0.000000 8 H 4.150041 1.095268 0.000000 9 C 3.259333 1.537539 2.284504 0.000000 10 H 3.239675 2.284505 2.614146 1.095268 0.000000 11 H 2.483764 3.579287 4.372022 2.323477 2.551726 12 H 4.309998 2.323470 2.551723 3.579282 4.372018 13 C 3.435625 3.024190 4.054478 2.602997 3.522647 14 H 4.306750 3.304608 4.393716 2.715635 3.643649 15 H 3.663826 4.074618 5.065636 3.610468 4.426728 16 C 3.971209 2.602994 3.522647 3.024188 4.054475 17 H 4.948006 2.715635 3.643652 3.304607 4.393715 18 H 4.403848 3.610463 4.426725 4.074616 5.065631 19 O 4.540452 2.377301 3.194211 1.443283 2.033662 20 O 5.156397 1.443284 2.033662 2.377302 3.194213 21 C 5.474931 2.365861 3.154887 2.365861 3.154889 22 H 6.368351 3.135342 3.674778 3.135341 3.674780 23 H 5.785626 3.000937 3.929941 3.000937 3.929942 11 12 13 14 15 11 H 0.000000 12 H 4.821178 0.000000 13 C 2.196031 3.500637 0.000000 14 H 2.501540 4.168446 1.110165 0.000000 15 H 2.543914 4.201962 1.102670 1.767057 0.000000 16 C 3.500637 2.196031 1.541513 2.188010 2.189097 17 H 4.168446 2.501541 2.188010 2.306124 2.910777 18 H 4.201960 2.543911 2.189096 2.910779 2.319969 19 O 2.898079 4.425873 2.932378 2.456952 3.929903 20 O 4.425880 2.898072 3.489494 3.374750 4.563835 21 C 4.071235 4.071227 3.329617 2.780308 4.364047 22 H 4.931920 4.931913 4.406230 3.778538 5.426130 23 H 4.209000 4.208994 3.021176 2.288221 3.919051 16 17 18 19 20 16 C 0.000000 17 H 1.110165 0.000000 18 H 1.102670 1.767057 0.000000 19 O 3.489490 3.374748 4.563832 0.000000 20 O 2.932376 2.456952 3.929900 2.320914 0.000000 21 C 3.329614 2.780305 4.364044 1.443589 1.443588 22 H 4.406227 3.778536 5.426127 2.064811 2.064811 23 H 3.021174 2.288218 3.919050 2.082017 2.082017 21 22 23 21 C 0.000000 22 H 1.099227 0.000000 23 H 1.098779 1.858527 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): 1.9503146 1.1385658 1.0534152 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 385.9437015259 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.873854543916E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 -0.001997334 -0.001438788 -0.002098527 2 6 -0.044402860 -0.011818165 -0.024082714 3 6 -0.044404180 0.011818709 -0.024083348 4 6 -0.001997372 0.001438889 -0.002098490 5 1 0.001868559 0.000921468 0.003647301 6 1 0.001868572 -0.000921482 0.003647318 7 6 0.035422412 0.010061580 0.030326206 8 1 -0.000354200 -0.002572832 0.000141556 9 6 0.035423435 -0.010062296 0.030326760 10 1 -0.000354232 0.002572831 0.000141574 11 1 -0.001392903 0.000638710 -0.000750737 12 1 -0.001392830 -0.000638681 -0.000750701 13 6 -0.000680646 0.000214566 -0.002243102 14 1 0.000768016 0.000015248 0.001844215 15 1 0.001559563 -0.000515979 -0.002435509 16 6 -0.000680582 -0.000214469 -0.002243076 17 1 0.000768020 -0.000015243 0.001844184 18 1 0.001559542 0.000516000 -0.002435481 19 8 0.005664376 0.001707809 -0.002613998 20 8 0.005664370 -0.001707850 -0.002614054 21 6 0.006361259 -0.000000027 -0.002862888 22 1 0.000565908 -0.000000003 -0.000432451 23 1 0.000163107 0.000000003 -0.000174038 ------------------------------------------------------------------- Cartesian Forces: Max 0.044404180 RMS 0.012145800 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 = 0.000005559 at pt 19 Maximum DWI gradient std dev = 0.001351450 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.83455 # 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 2.055169 0.671439 -0.705883 2 6 0 0.911835 1.306808 0.026684 3 6 0 0.911845 -1.306808 0.026675 4 6 0 2.055174 -0.671426 -0.705888 5 1 0 2.740830 1.291014 -1.266384 6 1 0 2.740840 -1.290992 -1.266393 7 6 0 -0.444664 0.772318 -0.849991 8 1 0 -0.464135 1.295623 -1.814450 9 6 0 -0.444663 -0.772311 -0.849999 10 1 0 -0.464130 -1.295608 -1.814461 11 1 0 0.928646 -2.407789 0.008026 12 1 0 0.928633 2.407790 0.008047 13 6 0 0.725216 -0.770677 1.456107 14 1 0 -0.248222 -1.153162 1.827595 15 1 0 1.489718 -1.162292 2.146791 16 6 0 0.725212 0.770664 1.456113 17 1 0 -0.248226 1.153141 1.827607 18 1 0 1.489714 1.162278 2.146797 19 8 0 -1.669968 -1.159979 -0.186911 20 8 0 -1.669971 1.159977 -0.186900 21 6 0 -2.323313 -0.000004 0.368979 22 1 0 -3.364590 -0.000004 0.016347 23 1 0 -2.194877 -0.000009 1.460320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499187 0.000000 3 C 2.399436 2.613616 0.000000 4 C 1.342865 2.399437 1.499186 0.000000 5 H 1.080817 2.239977 3.430140 2.153010 0.000000 6 H 2.153010 3.430141 2.239977 1.080817 2.582005 7 C 2.506015 1.701273 2.632761 2.890390 3.254198 8 H 2.822307 2.298520 3.472133 3.383062 3.251493 9 C 2.890388 2.632754 1.701282 2.506019 3.818122 10 H 3.383058 3.472127 2.298525 2.822309 4.154849 11 H 3.355647 3.714682 1.101268 2.189451 4.311528 12 H 2.189451 1.101268 3.714682 3.355648 2.481012 13 C 2.919362 2.528640 1.538032 2.540248 3.965504 14 H 3.879857 3.261972 2.147714 3.457779 4.947841 15 H 3.438030 3.305337 2.202206 2.949316 4.385630 16 C 2.540248 1.538033 2.528639 2.919361 3.427166 17 H 3.457780 2.147715 3.261973 3.879858 4.304213 18 H 2.949313 2.202206 3.305333 3.438026 3.637535 19 O 4.183308 3.577201 2.594791 3.792717 5.160210 20 O 3.792714 2.594783 3.577208 4.183311 4.542865 21 C 4.558209 3.505868 3.505875 4.558212 5.476010 22 H 5.508742 4.471653 4.471660 5.508745 6.370893 23 H 4.817278 3.662614 3.662619 4.817280 5.784709 6 7 8 9 10 6 H 0.000000 7 C 3.818124 0.000000 8 H 4.154853 1.097455 0.000000 9 C 3.254203 1.544629 2.281862 0.000000 10 H 3.251496 2.281863 2.591231 1.097454 0.000000 11 H 2.481014 3.568649 4.356204 2.301515 2.549163 12 H 4.311529 2.301508 2.549159 3.568645 4.356200 13 C 3.427167 3.011236 4.047307 2.585874 3.519476 14 H 4.304213 3.303866 4.394048 2.711668 3.651230 15 H 3.637540 4.057740 5.054732 3.588128 4.418915 16 C 3.965504 2.585871 3.519476 3.011234 4.047304 17 H 4.947842 2.711668 3.651232 3.303865 4.394046 18 H 4.385625 3.588123 4.418912 4.057737 5.054727 19 O 4.542870 2.382187 3.183220 1.446148 2.030113 20 O 5.160214 1.446149 2.030113 2.382188 3.183222 21 C 5.476014 2.368901 3.146832 2.368901 3.146833 22 H 6.370898 3.142132 3.666484 3.142131 3.666486 23 H 5.784712 2.999545 3.924060 2.999545 3.924061 11 12 13 14 15 11 H 0.000000 12 H 4.815579 0.000000 13 C 2.195099 3.498701 0.000000 14 H 2.503985 4.168467 1.109901 0.000000 15 H 2.537791 4.199348 1.102211 1.767033 0.000000 16 C 3.498701 2.195098 1.541341 2.187848 2.190393 17 H 4.168468 2.503985 2.187848 2.306302 2.912655 18 H 4.199347 2.537787 2.190393 2.912657 2.324569 19 O 2.889260 4.418111 2.930524 2.465694 3.928077 20 O 4.418117 2.889253 3.487667 3.380854 4.563187 21 C 4.062382 4.062376 3.327058 2.786277 4.364715 22 H 4.922334 4.922327 4.403790 3.784461 5.427155 23 H 4.202732 4.202726 3.020081 2.292186 3.924077 16 17 18 19 20 16 C 0.000000 17 H 1.109900 0.000000 18 H 1.102211 1.767033 0.000000 19 O 3.487664 3.380851 4.563185 0.000000 20 O 2.930522 2.465693 3.928073 2.319956 0.000000 21 C 3.327055 2.786274 4.364712 1.442711 1.442710 22 H 4.403787 3.784459 5.427153 2.063637 2.063637 23 H 3.020078 2.292183 3.924076 2.081929 2.081929 21 22 23 21 C 0.000000 22 H 1.099366 0.000000 23 H 1.098873 1.858303 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): 1.9573242 1.1437846 1.0569437 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 386.3568794140 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.947595716278E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 -0.002805478 -0.000992995 -0.001242237 2 6 -0.039020486 -0.010067221 -0.021171602 3 6 -0.039021954 0.010067833 -0.021172340 4 6 -0.002805570 0.000993090 -0.001242213 5 1 0.001647333 0.000839762 0.003552351 6 1 0.001647336 -0.000839780 0.003552372 7 6 0.030301846 0.007778808 0.026871281 8 1 -0.000031168 -0.002328401 0.000264546 9 6 0.030302922 -0.007779544 0.026871920 10 1 -0.000031185 0.002328387 0.000264577 11 1 -0.001443913 0.000552469 -0.000757804 12 1 -0.001443838 -0.000552434 -0.000757767 13 6 -0.000715849 0.000202187 -0.002730058 14 1 0.000817240 -0.000044992 0.001777642 15 1 0.001570511 -0.000445049 -0.002470798 16 6 -0.000715759 -0.000202077 -0.002729996 17 1 0.000817241 0.000044999 0.001777606 18 1 0.001570486 0.000445066 -0.002470754 19 8 0.006103345 0.001515925 -0.002419106 20 8 0.006103318 -0.001515993 -0.002419179 21 6 0.006390973 -0.000000039 -0.002744867 22 1 0.000575504 -0.000000005 -0.000430955 23 1 0.000187144 0.000000004 -0.000172618 ------------------------------------------------------------------- Cartesian Forces: Max 0.039021954 RMS 0.010630115 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 = 0.000006014 at pt 19 Maximum DWI gradient std dev = 0.001563826 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.09223 # 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 2.053707 0.671049 -0.706236 2 6 0 0.895290 1.302654 0.017739 3 6 0 0.895299 -1.302654 0.017729 4 6 0 2.053712 -0.671036 -0.706241 5 1 0 2.749394 1.295487 -1.247553 6 1 0 2.749403 -1.295465 -1.247562 7 6 0 -0.432053 0.775366 -0.838574 8 1 0 -0.463638 1.283775 -1.813098 9 6 0 -0.432051 -0.775359 -0.838581 10 1 0 -0.463633 -1.283761 -1.813109 11 1 0 0.920742 -2.405114 0.003932 12 1 0 0.920729 2.405114 0.003953 13 6 0 0.724906 -0.770589 1.454757 14 1 0 -0.243724 -1.153595 1.837069 15 1 0 1.498359 -1.164504 2.133469 16 6 0 0.724902 0.770576 1.454763 17 1 0 -0.243728 1.153575 1.837081 18 1 0 1.498355 1.164490 2.133476 19 8 0 -1.667816 -1.159502 -0.187699 20 8 0 -1.667819 1.159501 -0.187688 21 6 0 -2.320396 -0.000004 0.367758 22 1 0 -3.361442 -0.000004 0.014014 23 1 0 -2.193780 -0.000009 1.459393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504990 0.000000 3 C 2.400320 2.605308 0.000000 4 C 1.342085 2.400321 1.504990 0.000000 5 H 1.080244 2.244708 3.433503 2.155042 0.000000 6 H 2.155042 3.433504 2.244708 1.080244 2.590952 7 C 2.491465 1.665275 2.610227 2.878996 3.249522 8 H 2.817376 2.280132 3.447935 3.373941 3.262447 9 C 2.878994 2.610221 1.665282 2.491468 3.818017 10 H 3.373937 3.447929 2.280136 2.817377 4.158836 11 H 3.354210 3.707881 1.102839 2.189747 4.313308 12 H 2.189747 1.102840 3.707881 3.354211 2.478216 13 C 2.917863 2.528318 1.541809 2.538808 3.958497 14 H 3.882772 3.261974 2.151648 3.461141 4.946882 15 H 3.426601 3.305583 2.204342 2.935282 4.364396 16 C 2.538808 1.541810 2.528316 2.917862 3.417105 17 H 3.461142 2.151649 3.261975 3.882772 4.300451 18 H 2.935279 2.204341 3.305580 3.426597 3.607438 19 O 4.179657 3.560046 2.575316 3.789097 5.163526 20 O 3.789094 2.575310 3.560053 4.179660 4.544621 21 C 4.553741 3.487129 3.487135 4.553743 5.476340 22 H 5.503900 4.451595 4.451601 5.503902 6.372767 23 H 4.814708 3.649336 3.649340 4.814710 5.782805 6 7 8 9 10 6 H 0.000000 7 C 3.818020 0.000000 8 H 4.158840 1.099625 0.000000 9 C 3.249527 1.550725 2.278314 0.000000 10 H 3.262450 2.278315 2.567536 1.099624 0.000000 11 H 2.478217 3.557431 4.338894 2.279468 2.544712 12 H 4.313308 2.279463 2.544710 3.557427 4.338890 13 C 3.417106 2.997982 4.038802 2.568651 3.514956 14 H 4.300452 3.303850 4.394639 2.708806 3.659112 15 H 3.607442 4.040127 5.041716 3.565249 4.408981 16 C 3.958496 2.568649 3.514956 2.997979 4.038799 17 H 4.946883 2.708807 3.659114 3.303848 4.394638 18 H 4.364392 3.565244 4.408978 4.040124 5.041711 19 O 4.544626 2.386307 3.171998 1.448561 2.026685 20 O 5.163530 1.448562 2.026685 2.386308 3.172000 21 C 5.476344 2.371134 3.138753 2.371134 3.138754 22 H 6.372772 3.147924 3.658372 3.147924 3.658374 23 H 5.782808 2.997589 3.917995 2.997589 3.917996 11 12 13 14 15 11 H 0.000000 12 H 4.810228 0.000000 13 C 2.194292 3.496895 0.000000 14 H 2.506525 4.169014 1.109549 0.000000 15 H 2.531340 4.196507 1.101839 1.767151 0.000000 16 C 3.496894 2.194291 1.541165 2.187882 2.191669 17 H 4.169015 2.506526 2.187882 2.307170 2.914824 18 H 4.196506 2.531337 2.191669 2.914826 2.328994 19 O 2.879045 4.409511 2.928145 2.475431 3.925877 20 O 4.409517 2.879039 3.485399 3.387935 4.562176 21 C 4.052393 4.052387 3.324038 2.793244 4.365396 22 H 4.911390 4.911383 4.400884 3.791368 5.428242 23 H 4.195609 4.195604 3.018698 2.296980 3.929671 16 17 18 19 20 16 C 0.000000 17 H 1.109549 0.000000 18 H 1.101839 1.767151 0.000000 19 O 3.485395 3.387932 4.562174 0.000000 20 O 2.928143 2.475431 3.925873 2.319003 0.000000 21 C 3.324035 2.793242 4.365393 1.441814 1.441814 22 H 4.400881 3.791365 5.428240 2.062400 2.062399 23 H 3.018696 2.296977 3.929670 2.081820 2.081820 21 22 23 21 C 0.000000 22 H 1.099505 0.000000 23 H 1.098953 1.858105 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): 1.9647258 1.1493869 1.0606723 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 386.8055457856 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.101101267669 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 -0.003432163 -0.000631669 -0.000357127 2 6 -0.032376296 -0.007781327 -0.017387384 3 6 -0.032377806 0.007781965 -0.017388161 4 6 -0.003432323 0.000631761 -0.000357121 5 1 0.001390404 0.000724295 0.003358319 6 1 0.001390397 -0.000724318 0.003358342 7 6 0.024055144 0.005393772 0.022330589 8 1 0.000191593 -0.002033549 0.000295328 9 6 0.024056173 -0.005394476 0.022331248 10 1 0.000191589 0.002033523 0.000295370 11 1 -0.001422597 0.000424573 -0.000727307 12 1 -0.001422522 -0.000424536 -0.000727270 13 6 -0.000604216 0.000160136 -0.003054122 14 1 0.000849762 -0.000101282 0.001654019 15 1 0.001529929 -0.000344209 -0.002407932 16 6 -0.000604101 -0.000160012 -0.003054020 17 1 0.000849759 0.000101291 0.001653979 18 1 0.001529901 0.000344222 -0.002407873 19 8 0.006305822 0.001243160 -0.002140118 20 8 0.006305774 -0.001243262 -0.002140211 21 6 0.006245429 -0.000000053 -0.002545636 22 1 0.000569470 -0.000000008 -0.000416563 23 1 0.000210880 0.000000005 -0.000166351 ------------------------------------------------------------------- Cartesian Forces: Max 0.032377806 RMS 0.008749324 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 = 0.000006466 at pt 19 Maximum DWI gradient std dev = 0.002058741 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 3.34988 # 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 2.051586 0.670751 -0.706145 2 6 0 0.878841 1.298938 0.008998 3 6 0 0.878850 -1.298937 0.008988 4 6 0 2.051591 -0.670738 -0.706150 5 1 0 2.758257 1.300183 -1.225906 6 1 0 2.758266 -1.300162 -1.225915 7 6 0 -0.420225 0.777787 -0.827287 8 1 0 -0.461878 1.271241 -1.811505 9 6 0 -0.420223 -0.777781 -0.827294 10 1 0 -0.461873 -1.271227 -1.811515 11 1 0 0.911332 -2.402778 -0.000806 12 1 0 0.911320 2.402779 -0.000785 13 6 0 0.724639 -0.770512 1.452946 14 1 0 -0.238014 -1.154506 1.847818 15 1 0 1.508685 -1.166474 2.117780 16 6 0 0.724635 0.770500 1.452951 17 1 0 -0.238019 1.154486 1.847829 18 1 0 1.508681 1.166460 2.117787 19 8 0 -1.665118 -1.159049 -0.188536 20 8 0 -1.665122 1.159048 -0.188525 21 6 0 -2.316912 -0.000004 0.366384 22 1 0 -3.357636 -0.000004 0.011268 23 1 0 -2.192252 -0.000009 1.458304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510423 0.000000 3 C 2.401332 2.597874 0.000000 4 C 1.341488 2.401333 1.510423 0.000000 5 H 1.079685 2.248820 3.436941 2.157326 0.000000 6 H 2.157326 3.436941 2.248820 1.079685 2.600346 7 C 2.477092 1.630504 2.588385 2.867538 3.245696 8 H 2.810678 2.261089 3.423092 3.363126 3.273077 9 C 2.867536 2.588380 1.630509 2.477095 3.818319 10 H 3.363123 3.423087 2.261092 2.810680 4.162250 11 H 3.353246 3.701871 1.104362 2.190357 4.315544 12 H 2.190357 1.104362 3.701871 3.353247 2.475442 13 C 2.915425 2.528119 1.545324 2.536228 3.949637 14 H 3.885429 3.263129 2.156279 3.463968 4.944787 15 H 3.412432 3.304833 2.204823 2.918061 4.338901 16 C 2.536227 1.545325 2.528118 2.915424 3.404770 17 H 3.463968 2.156280 3.263130 3.885430 4.294967 18 H 2.918058 2.204822 3.304830 3.412428 3.572059 19 O 4.174923 3.542944 2.555457 3.784217 5.166257 20 O 3.784215 2.555451 3.542950 4.174926 4.545586 21 C 4.547967 3.468114 3.468119 4.547970 5.475693 22 H 5.497661 4.431139 4.431145 5.497664 6.373793 23 H 4.810917 3.635845 3.635849 4.810919 5.779535 6 7 8 9 10 6 H 0.000000 7 C 3.818323 0.000000 8 H 4.162254 1.101779 0.000000 9 C 3.245701 1.555568 2.273521 0.000000 10 H 3.273081 2.273521 2.542467 1.101778 0.000000 11 H 2.475443 3.545717 4.320040 2.257595 2.538655 12 H 4.315545 2.257591 2.538653 3.545714 4.320037 13 C 3.404771 2.984528 4.029047 2.551520 3.509306 14 H 4.294967 3.305018 4.396022 2.707646 3.668032 15 H 3.572062 4.021724 5.026415 3.541924 4.396980 16 C 3.949636 2.551518 3.509306 2.984525 4.029043 17 H 4.944787 2.707646 3.668034 3.305017 4.396020 18 H 4.338897 3.541921 4.396978 4.021721 5.026411 19 O 4.545591 2.389372 3.160399 1.450221 2.023473 20 O 5.166261 1.450221 2.023473 2.389373 3.160402 21 C 5.475697 2.372178 3.130561 2.372179 3.130562 22 H 6.373797 3.152224 3.650203 3.152225 3.650205 23 H 5.779538 2.994824 3.911767 2.994824 3.911768 11 12 13 14 15 11 H 0.000000 12 H 4.805557 0.000000 13 C 2.193750 3.495420 0.000000 14 H 2.509300 4.170441 1.109088 0.000000 15 H 2.524616 4.193415 1.101598 1.767478 0.000000 16 C 3.495419 2.193749 1.541012 2.188209 2.192852 17 H 4.170442 2.509301 2.188209 2.308992 2.917310 18 H 4.193414 2.524613 2.192851 2.917312 2.332934 19 O 2.867089 4.399989 2.925126 2.486642 3.923287 20 O 4.399995 2.867083 3.482612 3.396449 4.560717 21 C 4.041003 4.040998 3.320441 2.801668 4.366146 22 H 4.898730 4.898724 4.397395 3.799715 5.429468 23 H 4.187425 4.187421 3.016945 2.302961 3.936049 16 17 18 19 20 16 C 0.000000 17 H 1.109088 0.000000 18 H 1.101598 1.767478 0.000000 19 O 3.482609 3.396446 4.560715 0.000000 20 O 2.925124 2.486641 3.923283 2.318097 0.000000 21 C 3.320439 2.801665 4.366144 1.440888 1.440887 22 H 4.397393 3.799713 5.429466 2.061050 2.061049 23 H 3.016942 2.302958 3.936047 2.081665 2.081665 21 22 23 21 C 0.000000 22 H 1.099642 0.000000 23 H 1.099014 1.857965 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): 1.9725108 1.1554917 1.0646534 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 387.2942171103 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.106188727746 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=1.69D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003799092 -0.000327780 0.000574205 2 6 -0.024507650 -0.005002678 -0.012804010 3 6 -0.024509036 0.005003275 -0.012804724 4 6 -0.003799319 0.000327866 0.000574189 5 1 0.001093132 0.000561881 0.003029136 6 1 0.001093111 -0.000561909 0.003029159 7 6 0.016793776 0.002992690 0.016645828 8 1 0.000300071 -0.001673781 0.000236619 9 6 0.016794607 -0.002993288 0.016646409 10 1 0.000300073 0.001673746 0.000236662 11 1 -0.001312361 0.000258326 -0.000650056 12 1 -0.001312288 -0.000258289 -0.000650021 13 6 -0.000297341 0.000079173 -0.003144663 14 1 0.000858190 -0.000146789 0.001460106 15 1 0.001419350 -0.000209589 -0.002212595 16 6 -0.000297204 -0.000079037 -0.003144525 17 1 0.000858183 0.000146798 0.001460066 18 1 0.001419320 0.000209597 -0.002212522 19 8 0.006145367 0.000864342 -0.001750233 20 8 0.006145304 -0.000864482 -0.001750347 21 6 0.005841895 -0.000000067 -0.002234017 22 1 0.000539204 -0.000000011 -0.000381933 23 1 0.000232710 0.000000005 -0.000152733 ------------------------------------------------------------------- Cartesian Forces: Max 0.024509036 RMS 0.006526806 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 = 0.000006682 at pt 19 Maximum DWI gradient std dev = 0.003135024 at pt 73 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 3.60744 # 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 2.048464 0.670552 -0.705224 2 6 0 0.862600 1.296126 0.000714 3 6 0 0.862607 -1.296124 0.000703 4 6 0 2.048469 -0.670539 -0.705228 5 1 0 2.767759 1.305039 -1.199871 6 1 0 2.767768 -1.305018 -1.199880 7 6 0 -0.409827 0.779323 -0.816559 8 1 0 -0.459003 1.257628 -1.810236 9 6 0 -0.409824 -0.779317 -0.816566 10 1 0 -0.458997 -1.257614 -1.810247 11 1 0 0.899782 -2.401223 -0.006400 12 1 0 0.899771 2.401225 -0.006378 13 6 0 0.724620 -0.770486 1.450465 14 1 0 -0.230246 -1.156155 1.860586 15 1 0 1.521725 -1.167809 2.098726 16 6 0 0.724616 0.770473 1.450471 17 1 0 -0.230250 1.156134 1.860597 18 1 0 1.521720 1.167796 2.098733 19 8 0 -1.661612 -1.158691 -0.189423 20 8 0 -1.661615 1.158690 -0.189412 21 6 0 -2.312526 -0.000004 0.364782 22 1 0 -3.352794 -0.000004 0.007922 23 1 0 -2.189928 -0.000009 1.456970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515244 0.000000 3 C 2.402583 2.592250 0.000000 4 C 1.341091 2.402584 1.515244 0.000000 5 H 1.079183 2.251914 3.440499 2.159852 0.000000 6 H 2.159851 3.440500 2.251914 1.079183 2.610056 7 C 2.463214 1.598152 2.567974 2.856171 3.243510 8 H 2.802339 2.242243 3.398207 3.350565 3.284324 9 C 2.856168 2.567970 1.598156 2.463216 3.819489 10 H 3.350562 3.398203 2.242245 2.802340 4.165538 11 H 3.353152 3.697542 1.105747 2.191600 4.318575 12 H 2.191599 1.105747 3.697543 3.353152 2.472939 13 C 2.911382 2.528181 1.548272 2.531715 3.937830 14 H 3.887513 3.266055 2.161731 3.465799 4.940841 15 H 3.393989 3.302586 2.202862 2.896014 4.306776 16 C 2.531714 1.548272 2.528180 2.911381 3.388880 17 H 3.465800 2.161732 3.266055 3.887513 4.286805 18 H 2.896012 2.202861 3.302584 3.393986 3.528773 19 O 4.168554 3.526177 2.535097 3.777439 5.168201 20 O 3.777437 2.535093 3.526181 4.168557 4.545526 21 C 4.540131 3.448756 3.448761 4.540134 5.473625 22 H 5.489245 4.410164 4.410168 5.489247 6.373623 23 H 4.805071 3.621957 3.621961 4.805072 5.774134 6 7 8 9 10 6 H 0.000000 7 C 3.819492 0.000000 8 H 4.165542 1.103897 0.000000 9 C 3.243514 1.558639 2.266924 0.000000 10 H 3.284327 2.266924 2.515243 1.103897 0.000000 11 H 2.472940 3.533738 4.299688 2.236519 2.531400 12 H 4.318575 2.236517 2.531399 3.533735 4.299685 13 C 3.388880 2.971242 4.018257 2.535049 3.502926 14 H 4.286806 3.308388 4.399275 2.709502 3.679353 15 H 3.528775 4.002637 5.008594 3.518627 4.383080 16 C 3.937829 2.535048 3.502926 2.971239 4.018253 17 H 4.940841 2.709502 3.679354 3.308386 4.399273 18 H 4.306773 3.518625 4.383079 4.002634 5.008591 19 O 4.545530 2.390850 3.148318 1.450588 2.020677 20 O 5.168204 1.450588 2.020677 2.390851 3.148320 21 C 5.473629 2.371325 3.122162 2.371326 3.122163 22 H 6.373627 3.154072 3.641616 3.154073 3.641617 23 H 5.774137 2.990828 3.905431 2.990828 3.905432 11 12 13 14 15 11 H 0.000000 12 H 4.802448 0.000000 13 C 2.193728 3.494684 0.000000 14 H 2.512527 4.173421 1.108471 0.000000 15 H 2.517871 4.190023 1.101582 1.768119 0.000000 16 C 3.494683 2.193728 1.540959 2.189030 2.193754 17 H 4.173421 2.512528 2.189030 2.312289 2.920075 18 H 4.190022 2.517869 2.193753 2.920076 2.335605 19 O 2.852740 4.389441 2.921308 2.500271 3.920375 20 O 4.389445 2.852734 3.479229 3.407318 4.558709 21 C 4.027723 4.027718 3.316113 2.812473 4.367128 22 H 4.883693 4.883688 4.393163 3.810427 5.431037 23 H 4.177749 4.177745 3.014676 2.310830 3.943600 16 17 18 19 20 16 C 0.000000 17 H 1.108471 0.000000 18 H 1.101582 1.768119 0.000000 19 O 3.479226 3.407315 4.558707 0.000000 20 O 2.921306 2.500270 3.920372 2.317381 0.000000 21 C 3.316111 2.812471 4.367126 1.439926 1.439926 22 H 4.393160 3.810425 5.431035 2.059514 2.059513 23 H 3.014673 2.310827 3.943598 2.081411 2.081411 21 22 23 21 C 0.000000 22 H 1.099775 0.000000 23 H 1.099047 1.857955 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): 1.9805820 1.1623015 1.0689587 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 387.8271749486 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.109838636718 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 -0.003751760 -0.000064877 0.001554133 2 6 -0.015766450 -0.001948521 -0.007727188 3 6 -0.015767500 0.001948986 -0.007727707 4 6 -0.003752044 0.000064952 0.001554090 5 1 0.000745036 0.000332706 0.002504695 6 1 0.000745001 -0.000332737 0.002504714 7 6 0.009008393 0.000844555 0.009929346 8 1 0.000280190 -0.001221500 0.000102538 9 6 0.009008852 -0.000844952 0.009929722 10 1 0.000280190 0.001221464 0.000102571 11 1 -0.001089011 0.000069821 -0.000513891 12 1 -0.001088949 -0.000069792 -0.000513863 13 6 0.000267944 -0.000048898 -0.002884843 14 1 0.000828407 -0.000167480 0.001171849 15 1 0.001203888 -0.000041860 -0.001832943 16 6 0.000268090 0.000049045 -0.002884685 17 1 0.000828396 0.000167490 0.001171813 18 1 0.001203863 0.000041865 -0.001832865 19 8 0.005400828 0.000350520 -0.001208161 20 8 0.005400764 -0.000350698 -0.001208296 21 6 0.005029559 -0.000000080 -0.001751840 22 1 0.000468595 -0.000000012 -0.000312374 23 1 0.000247717 0.000000004 -0.000126815 ------------------------------------------------------------------- Cartesian Forces: Max 0.015767500 RMS 0.004098321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006124 at pt 28 Maximum DWI gradient std dev = 0.005675098 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86465 # 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 2.043669 0.670507 -0.702280 2 6 0 0.847033 1.295363 -0.006508 3 6 0 0.847039 -1.295362 -0.006519 4 6 0 2.043673 -0.670494 -0.702285 5 1 0 2.778311 1.309378 -1.167072 6 1 0 2.778320 -1.309357 -1.167081 7 6 0 -0.402470 0.779556 -0.808000 8 1 0 -0.455632 1.243034 -1.810615 9 6 0 -0.402467 -0.779551 -0.808006 10 1 0 -0.455626 -1.243020 -1.810625 11 1 0 0.885051 -2.401482 -0.013061 12 1 0 0.885041 2.401484 -0.013039 13 6 0 0.725585 -0.770623 1.446954 14 1 0 -0.218554 -1.159004 1.876623 15 1 0 1.539469 -1.167413 2.075052 16 6 0 0.725581 0.770611 1.446960 17 1 0 -0.218559 1.158983 1.876633 18 1 0 1.539464 1.167399 2.075060 19 8 0 -1.656916 -1.158687 -0.190264 20 8 0 -1.656920 1.158685 -0.190253 21 6 0 -2.306654 -0.000004 0.362918 22 1 0 -3.346302 -0.000004 0.003900 23 1 0 -2.185894 -0.000009 1.455303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518711 0.000000 3 C 2.404297 2.590725 0.000000 4 C 1.341001 2.404298 1.518711 0.000000 5 H 1.078836 2.253207 3.444033 2.162316 0.000000 6 H 2.162316 3.444034 2.253208 1.078836 2.618735 7 C 2.450850 1.571529 2.551261 2.845600 3.244536 8 H 2.793331 2.225865 3.375673 3.337141 3.298020 9 C 2.845598 2.551258 1.571530 2.450851 3.822290 10 H 3.337138 3.375670 2.225865 2.793332 4.169802 11 H 3.354777 3.697047 1.106792 2.194027 4.322806 12 H 2.194027 1.106792 3.697047 3.354778 2.471631 13 C 2.904033 2.528953 1.550060 2.523214 3.920870 14 H 3.887866 3.271938 2.168019 3.465123 4.933375 15 H 3.368343 3.298125 2.197445 2.866138 4.263870 16 C 2.523214 1.550060 2.528952 2.904032 3.367066 17 H 3.465123 2.168019 3.271937 3.887865 4.274107 18 H 2.866137 2.197445 3.298123 3.368341 3.473661 19 O 4.159621 3.510825 2.514406 3.767607 5.168824 20 O 3.767605 2.514403 3.510828 4.159623 4.544025 21 C 4.528746 3.429313 3.429317 4.528748 5.469207 22 H 5.477231 4.388865 4.388869 5.477233 6.371542 23 H 4.795201 3.607426 3.607429 4.795203 5.764953 6 7 8 9 10 6 H 0.000000 7 C 3.822293 0.000000 8 H 4.169805 1.105837 0.000000 9 C 3.244539 1.559107 2.258074 0.000000 10 H 3.298023 2.258074 2.486054 1.105837 0.000000 11 H 2.471632 3.522591 4.279150 2.218175 2.524022 12 H 4.322806 2.218174 2.524023 3.522588 4.279149 13 C 3.367066 2.959794 4.007723 2.521393 3.497176 14 H 4.274107 3.316480 4.407007 2.717543 3.695816 15 H 3.473662 3.984194 4.988896 3.497653 4.368593 16 C 3.920869 2.521393 3.497176 2.959791 4.007720 17 H 4.933374 2.717543 3.695818 3.316477 4.407005 18 H 4.263867 3.497651 4.368592 3.984191 4.988893 19 O 4.544028 2.389983 3.136381 1.448790 2.018856 20 O 5.168827 1.448790 2.018856 2.389985 3.136383 21 C 5.469210 2.367420 3.113787 2.367421 3.113789 22 H 6.371545 3.151673 3.632297 3.151674 3.632299 23 H 5.764955 2.985106 3.899382 2.985107 3.899383 11 12 13 14 15 11 H 0.000000 12 H 4.802966 0.000000 13 C 2.194714 3.495607 0.000000 14 H 2.516466 4.179212 1.107634 0.000000 15 H 2.512250 4.186338 1.101979 1.769206 0.000000 16 C 3.495606 2.194714 1.541234 2.190756 2.193821 17 H 4.179212 2.516466 2.190756 2.317987 2.922696 18 H 4.186337 2.512248 2.193821 2.922697 2.334813 19 O 2.835056 4.378102 2.916742 2.518116 3.917730 20 O 4.378105 2.835052 3.475486 3.422361 4.556231 21 C 4.011912 4.011908 3.311111 2.827497 4.368856 22 H 4.865360 4.865357 4.388225 3.825333 5.433532 23 H 4.165797 4.165794 3.011747 2.321897 3.952878 16 17 18 19 20 16 C 0.000000 17 H 1.107634 0.000000 18 H 1.101979 1.769206 0.000000 19 O 3.475484 3.422358 4.556229 0.000000 20 O 2.916741 2.518114 3.917727 2.317373 0.000000 21 C 3.311109 2.827494 4.368854 1.438998 1.438998 22 H 4.388223 3.825331 5.433530 2.057734 2.057734 23 H 3.011745 2.321893 3.952877 2.080923 2.080923 21 22 23 21 C 0.000000 22 H 1.099892 0.000000 23 H 1.099039 1.858256 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): 1.9882757 1.1700155 1.0735536 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 388.3869363678 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.chk" B after Tr= 0.000777 0.000000 0.000348 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.112019515263 A.U. after 11 cycles NFock= 10 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=9.10D-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 -0.002979486 0.000139767 0.002442801 2 6 -0.007489520 0.000609859 -0.003136149 3 6 -0.007490076 -0.000609608 -0.003136390 4 6 -0.002979773 -0.000139720 0.002442730 5 1 0.000340563 0.000034417 0.001712802 6 1 0.000340521 -0.000034445 0.001712807 7 6 0.002289530 -0.000380931 0.003045485 8 1 0.000132060 -0.000653400 -0.000055716 9 6 0.002289551 0.000380798 0.003045572 10 1 0.000132049 0.000653380 -0.000055704 11 1 -0.000731914 -0.000083718 -0.000313069 12 1 -0.000731873 0.000083734 -0.000313053 13 6 0.001079409 -0.000199873 -0.002095648 14 1 0.000730638 -0.000130846 0.000758337 15 1 0.000827390 0.000121871 -0.001224262 16 6 0.001079528 0.000200016 -0.002095514 17 1 0.000730626 0.000130859 0.000758315 18 1 0.000827379 -0.000121864 -0.001224198 19 8 0.003727437 -0.000253699 -0.000496674 20 8 0.003727395 0.000253491 -0.000496820 21 6 0.003577923 -0.000000080 -0.001014746 22 1 0.000330647 -0.000000011 -0.000181084 23 1 0.000240000 0.000000001 -0.000079822 ------------------------------------------------------------------- Cartesian Forces: Max 0.007490076 RMS 0.001942025 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 = 0.000004006 at pt 33 Maximum DWI gradient std dev = 0.012343691 at pt 37 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25547 NET REACTION COORDINATE UP TO THIS POINT = 4.12012 # 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 2.037200 0.670690 -0.694490 2 6 0 0.833749 1.298258 -0.011638 3 6 0 0.833755 -1.298256 -0.011649 4 6 0 2.037204 -0.670678 -0.694495 5 1 0 2.788769 1.310572 -1.129499 6 1 0 2.788776 -1.310553 -1.129508 7 6 0 -0.400968 0.778808 -0.806501 8 1 0 -0.454631 1.231827 -1.815092 9 6 0 -0.400965 -0.778802 -0.806507 10 1 0 -0.454626 -1.231814 -1.815102 11 1 0 0.867681 -2.404881 -0.019919 12 1 0 0.867672 2.404884 -0.019897 13 6 0 0.729664 -0.771124 1.442529 14 1 0 -0.201028 -1.162701 1.895364 15 1 0 1.562680 -1.163866 2.049155 16 6 0 0.729661 0.771112 1.442535 17 1 0 -0.201033 1.162681 1.895374 18 1 0 1.562675 1.163852 2.049165 19 8 0 -1.651674 -1.159654 -0.190590 20 8 0 -1.651677 1.159652 -0.190580 21 6 0 -2.299393 -0.000004 0.361464 22 1 0 -3.338684 -0.000004 0.001232 23 1 0 -2.178555 -0.000009 1.453808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519350 0.000000 3 C 2.406512 2.596513 0.000000 4 C 1.341368 2.406513 1.519350 0.000000 5 H 1.078674 2.252081 3.446397 2.163199 0.000000 6 H 2.163199 3.446397 2.252081 1.078674 2.621125 7 C 2.443134 1.557614 2.543722 2.838704 3.249851 8 H 2.789237 2.217382 3.363579 3.329339 3.316004 9 C 2.838702 2.543721 1.557615 2.443135 3.826776 10 H 3.329338 3.363577 2.217382 2.789238 4.177725 11 H 3.358864 3.703304 1.107177 2.197794 4.327395 12 H 2.197794 1.107177 3.703304 3.358864 2.473732 13 C 2.890559 2.531358 1.550269 2.507313 3.897268 14 H 3.883083 3.280813 2.173902 3.458199 4.919935 15 H 3.334420 3.292455 2.190047 2.827724 4.210699 16 C 2.507314 1.550270 2.531357 2.890558 3.338608 17 H 3.458199 2.173902 3.280812 3.883082 4.255660 18 H 2.827725 2.190047 3.292454 3.334419 3.410093 19 O 4.148719 3.500097 2.495713 3.755108 5.167311 20 O 3.755107 2.495711 3.500099 4.148720 4.541136 21 C 4.513415 3.411931 3.411933 4.513417 5.461683 22 H 5.462050 4.369765 4.369767 5.462052 6.367248 23 H 4.778872 3.592632 3.592634 4.778873 5.750253 6 7 8 9 10 6 H 0.000000 7 C 3.826778 0.000000 8 H 4.177728 1.106961 0.000000 9 C 3.249852 1.557610 2.250057 0.000000 10 H 3.316006 2.250057 2.463641 1.106961 0.000000 11 H 2.473732 3.516257 4.265771 2.207333 2.519378 12 H 4.327395 2.207332 2.519379 3.516255 4.265771 13 C 3.338607 2.956138 4.003307 2.517249 3.496704 14 H 4.255660 3.333093 4.423298 2.736323 3.719765 15 H 3.410092 3.972992 4.974062 3.486974 4.359659 16 C 3.897267 2.517249 3.496704 2.956136 4.003305 17 H 4.919934 2.736323 3.719765 3.333090 4.423296 18 H 4.210697 3.486973 4.359659 3.972990 4.974061 19 O 4.541138 2.387728 3.129073 1.445224 2.019200 20 O 5.167313 1.445224 2.019201 2.387729 3.129075 21 C 5.461685 2.361082 3.107725 2.361083 3.107726 22 H 6.367250 3.144702 3.624114 3.144703 3.624116 23 H 5.750255 2.979155 3.895516 2.979156 3.895517 11 12 13 14 15 11 H 0.000000 12 H 4.809765 0.000000 13 C 2.197035 3.499251 0.000000 14 H 2.520607 4.187840 1.106607 0.000000 15 H 2.510819 4.183299 1.102795 1.770401 0.000000 16 C 3.499251 2.197035 1.542236 2.193369 2.192270 17 H 4.187839 2.520607 2.193369 2.325381 2.923551 18 H 4.183298 2.510818 2.192270 2.923551 2.327718 19 O 2.815470 4.368314 2.913555 2.540785 3.917723 20 O 4.368316 2.815467 3.473575 3.442218 4.554914 21 C 3.994903 3.994900 3.307343 2.847429 4.372469 22 H 4.845347 4.845344 4.384452 3.845060 5.438008 23 H 4.151486 4.151483 3.008735 2.336116 3.963060 16 17 18 19 20 16 C 0.000000 17 H 1.106607 0.000000 18 H 1.102795 1.770401 0.000000 19 O 3.473573 3.442215 4.554912 0.000000 20 O 2.913554 2.540784 3.917721 2.319305 0.000000 21 C 3.307341 2.847426 4.372467 1.438434 1.438433 22 H 4.384451 3.845057 5.438006 2.056109 2.056109 23 H 3.008733 2.336113 3.963058 2.080006 2.080006 21 22 23 21 C 0.000000 22 H 1.099951 0.000000 23 H 1.099008 1.858999 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): 1.9929277 1.1775440 1.0774531 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 388.8275630853 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113072446904 A.U. after 10 cycles NFock= 9 Conv=0.77D-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 -0.001353862 0.000174459 0.002465182 2 6 -0.002629804 0.001047328 -0.000906382 3 6 -0.002630006 -0.001047242 -0.000906460 4 6 -0.001354049 -0.000174458 0.002465099 5 1 0.000023043 -0.000148586 0.000819916 6 1 0.000023015 0.000148567 0.000819902 7 6 -0.000413785 -0.000180328 -0.000910146 8 1 -0.000031700 -0.000139635 -0.000114738 9 6 -0.000413906 0.000180348 -0.000910207 10 1 -0.000031717 0.000139640 -0.000114743 11 1 -0.000340293 -0.000082263 -0.000120094 12 1 -0.000340273 0.000082269 -0.000120090 13 6 0.001478800 -0.000221677 -0.000925323 14 1 0.000518794 -0.000021167 0.000306650 15 1 0.000350168 0.000134279 -0.000571950 16 6 0.001478865 0.000221793 -0.000925258 17 1 0.000518785 0.000021180 0.000306647 18 1 0.000350174 -0.000134268 -0.000571922 19 8 0.001390116 -0.000460290 0.000030088 20 8 0.001390105 0.000460115 0.000029972 21 6 0.001694541 -0.000000057 -0.000131661 22 1 0.000138846 -0.000000006 0.000000541 23 1 0.000184144 0.000000000 -0.000015024 ------------------------------------------------------------------- Cartesian Forces: Max 0.002630006 RMS 0.000871662 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 = 0.000000696 at pt 31 Maximum DWI gradient std dev = 0.025683509 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25138 NET REACTION COORDINATE UP TO THIS POINT = 4.37149 # 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 2.033007 0.670927 -0.681919 2 6 0 0.823401 1.301783 -0.015766 3 6 0 0.823405 -1.301781 -0.015777 4 6 0 2.033010 -0.670915 -0.681924 5 1 0 2.797728 1.308843 -1.095880 6 1 0 2.797733 -1.308824 -1.095891 7 6 0 -0.404001 0.778592 -0.813026 8 1 0 -0.458625 1.229452 -1.822591 9 6 0 -0.403999 -0.778586 -0.813032 10 1 0 -0.458621 -1.229438 -1.822602 11 1 0 0.851893 -2.408518 -0.025812 12 1 0 0.851885 2.408520 -0.025790 13 6 0 0.737233 -0.771722 1.438592 14 1 0 -0.181768 -1.164654 1.911337 15 1 0 1.585183 -1.160672 2.027748 16 6 0 0.737230 0.771710 1.438598 17 1 0 -0.181772 1.164635 1.911347 18 1 0 1.585178 1.160658 2.027759 19 8 0 -1.649087 -1.160853 -0.190780 20 8 0 -1.649090 1.160850 -0.190769 21 6 0 -2.292902 -0.000005 0.362962 22 1 0 -3.333667 -0.000005 0.006998 23 1 0 -2.166547 -0.000009 1.454711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518185 0.000000 3 C 2.407999 2.603564 0.000000 4 C 1.341842 2.407999 1.518185 0.000000 5 H 1.078471 2.250481 3.446727 2.162312 0.000000 6 H 2.162312 3.446727 2.250481 1.078471 2.617667 7 C 2.442906 1.554306 2.543636 2.838534 3.257644 8 H 2.796661 2.216628 3.363825 3.334779 3.337401 9 C 2.838534 2.543635 1.554306 2.442906 3.832547 10 H 3.334779 3.363824 2.216627 2.796661 4.192231 11 H 3.362809 3.710424 1.107149 2.201087 4.330137 12 H 2.201087 1.107149 3.710424 3.362809 2.478041 13 C 2.873470 2.534167 1.550348 2.487124 3.872717 14 H 3.872927 3.287461 2.177831 3.445870 4.902952 15 H 3.301151 3.289369 2.185455 2.789755 4.162430 16 C 2.487125 1.550348 2.534167 2.873470 3.310249 17 H 3.445870 2.177831 3.287461 3.872926 4.235757 18 H 2.789756 2.185455 3.289369 3.301150 3.354006 19 O 4.141793 3.494052 2.482681 3.746878 5.166505 20 O 3.746878 2.482680 3.494053 4.141794 4.540410 21 C 4.500601 3.398445 3.398446 4.500602 5.454889 22 H 5.452151 4.356189 4.356190 5.452151 6.365802 23 H 4.759369 3.577255 3.577256 4.759369 5.732594 6 7 8 9 10 6 H 0.000000 7 C 3.832548 0.000000 8 H 4.192231 1.107014 0.000000 9 C 3.257644 1.557178 2.248202 0.000000 10 H 3.337402 2.248202 2.458890 1.107014 0.000000 11 H 2.478041 3.514917 4.263882 2.203101 2.517166 12 H 4.330137 2.203101 2.517167 3.514917 4.263882 13 C 3.310248 2.962376 4.008751 2.524335 3.503563 14 H 4.235756 3.353766 4.444166 2.760548 3.744749 15 H 3.354005 3.973361 4.971414 3.488964 4.359708 16 C 3.872717 2.524335 3.503563 2.962374 4.008750 17 H 4.902951 2.760548 3.744749 3.353764 4.444165 18 H 4.162429 3.488964 4.359708 3.973360 4.971413 19 O 4.540411 2.387232 3.129468 1.443458 2.021078 20 O 5.166505 1.443458 2.021078 2.387232 3.129468 21 C 5.454890 2.357352 3.106892 2.357352 3.106893 22 H 6.365803 3.140318 3.622821 3.140318 3.622821 23 H 5.732595 2.975805 3.894776 2.975805 3.894777 11 12 13 14 15 11 H 0.000000 12 H 4.817038 0.000000 13 C 2.199256 3.503070 0.000000 14 H 2.523529 4.193861 1.105643 0.000000 15 H 2.512359 4.182568 1.103362 1.770786 0.000000 16 C 3.503069 2.199256 1.543432 2.194890 2.190941 17 H 4.193861 2.523529 2.194890 2.329288 2.922795 18 H 4.182569 2.512358 2.190941 2.922795 2.321330 19 O 2.799782 4.361480 2.915612 2.563579 3.922037 20 O 4.361481 2.799781 3.476232 3.461193 4.557610 21 C 3.980177 3.980176 3.306696 2.865442 4.377008 22 H 4.829174 4.829173 4.383747 3.862304 5.442947 23 H 4.135679 4.135677 3.004619 2.346114 3.968751 16 17 18 19 20 16 C 0.000000 17 H 1.105643 0.000000 18 H 1.103362 1.770786 0.000000 19 O 3.476231 3.461191 4.557609 0.000000 20 O 2.915612 2.563578 3.922035 2.321703 0.000000 21 C 3.306695 2.865440 4.377007 1.438296 1.438296 22 H 4.383746 3.862302 5.442946 2.055358 2.055358 23 H 3.004618 2.346112 3.968750 2.079174 2.079173 21 22 23 21 C 0.000000 22 H 1.099956 0.000000 23 H 1.099036 1.859582 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): 1.9944460 1.1819332 1.0791147 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 389.0026697497 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.chk" B after Tr= 0.000896 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113524597051 A.U. after 10 cycles NFock= 9 Conv=0.47D-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 -0.000068464 0.000079244 0.001136099 2 6 -0.000746900 0.000187876 -0.000373009 3 6 -0.000746961 -0.000187847 -0.000373036 4 6 -0.000068529 -0.000079260 0.001136046 5 1 -0.000024461 -0.000079950 0.000305546 6 1 -0.000024465 0.000079935 0.000305530 7 6 -0.000355673 -0.000022244 -0.000711308 8 1 -0.000043369 0.000001817 -0.000052067 9 6 -0.000355712 0.000022264 -0.000711342 10 1 -0.000043375 -0.000001812 -0.000052069 11 1 -0.000100101 -0.000001183 -0.000040225 12 1 -0.000100094 0.000001185 -0.000040226 13 6 0.000684780 -0.000096400 -0.000245367 14 1 0.000236455 0.000021267 0.000056475 15 1 0.000056718 0.000044385 -0.000201275 16 6 0.000684813 0.000096462 -0.000245340 17 1 0.000236455 -0.000021259 0.000056478 18 1 0.000056725 -0.000044380 -0.000201268 19 8 0.000012959 -0.000058416 -0.000135166 20 8 0.000012939 0.000058347 -0.000135214 21 6 0.000544143 -0.000000027 0.000397241 22 1 0.000026649 -0.000000003 0.000106219 23 1 0.000125466 -0.000000001 0.000017278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136099 RMS 0.000327045 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 = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038424796 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25375 NET REACTION COORDINATE UP TO THIS POINT = 4.62525 # 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 2.034266 0.671017 -0.670903 2 6 0 0.817470 1.302429 -0.019419 3 6 0 0.817474 -1.302426 -0.019431 4 6 0 2.034268 -0.671005 -0.670908 5 1 0 2.807548 1.308335 -1.069193 6 1 0 2.807552 -1.308316 -1.069205 7 6 0 -0.407278 0.778476 -0.819211 8 1 0 -0.462272 1.230196 -1.828260 9 6 0 -0.407276 -0.778470 -0.819218 10 1 0 -0.462268 -1.230182 -1.828271 11 1 0 0.842874 -2.409208 -0.030938 12 1 0 0.842866 2.409211 -0.030916 13 6 0 0.741314 -0.772028 1.435685 14 1 0 -0.171009 -1.165849 1.918902 15 1 0 1.596646 -1.159626 2.015360 16 6 0 0.741312 0.772017 1.435692 17 1 0 -0.171014 1.165831 1.918912 18 1 0 1.596642 1.159613 2.015371 19 8 0 -1.652381 -1.159922 -0.196202 20 8 0 -1.652384 1.159919 -0.196192 21 6 0 -2.282873 -0.000005 0.375131 22 1 0 -3.332010 -0.000005 0.044210 23 1 0 -2.129732 -0.000009 1.463773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517796 0.000000 3 C 2.408210 2.604855 0.000000 4 C 1.342022 2.408210 1.517796 0.000000 5 H 1.078320 2.249993 3.446515 2.162031 0.000000 6 H 2.162031 3.446515 2.249993 1.078320 2.616651 7 C 2.448404 1.553771 2.543584 2.843262 3.267774 8 H 2.807999 2.216949 3.365084 3.344659 3.357679 9 C 2.843262 2.543584 1.553771 2.448404 3.840877 10 H 3.344659 3.365084 2.216949 2.807999 4.208558 11 H 3.364039 3.711742 1.107133 2.202347 4.331056 12 H 2.202347 1.107133 3.711742 3.364039 2.479904 13 C 2.862135 2.535054 1.550640 2.473797 3.856377 14 H 3.865800 3.290377 2.180112 3.437330 4.891023 15 H 3.280057 3.287728 2.183547 2.765195 4.131777 16 C 2.473797 1.550640 2.535054 2.862135 3.291112 17 H 3.437330 2.180112 3.290376 3.865800 4.221482 18 H 2.765195 2.183547 3.287728 3.280057 3.317069 19 O 4.143555 3.492075 2.480270 3.749102 5.171592 20 O 3.749102 2.480270 3.492075 4.143555 4.546994 21 C 4.492455 3.385872 3.385873 4.492455 5.450707 22 H 5.455142 4.349548 4.349548 5.455142 6.375389 23 H 4.727156 3.547141 3.547141 4.727156 5.701265 6 7 8 9 10 6 H 0.000000 7 C 3.840877 0.000000 8 H 4.208558 1.106912 0.000000 9 C 3.267775 1.556946 2.248539 0.000000 10 H 3.357679 2.248539 2.460378 1.106912 0.000000 11 H 2.479904 3.513629 4.263688 2.200811 2.514738 12 H 4.331056 2.200811 2.514738 3.513629 4.263689 13 C 3.291112 2.967808 4.013833 2.530591 3.508835 14 H 4.221482 3.366525 4.457251 2.775461 3.759025 15 H 3.317069 3.975770 4.972304 3.492251 4.360918 16 C 3.856377 2.530591 3.508835 2.967808 4.013833 17 H 4.891023 2.775461 3.759026 3.366524 4.457251 18 H 4.131777 3.492251 4.360918 3.975770 4.972304 19 O 4.546994 2.386589 3.129319 1.443586 2.021126 20 O 5.171592 1.443586 2.021126 2.386589 3.129319 21 C 5.450707 2.355916 3.111738 2.355916 3.111738 22 H 6.375389 3.147313 3.640732 3.147313 3.640732 23 H 5.701265 2.963934 3.889898 2.963934 3.889898 11 12 13 14 15 11 H 0.000000 12 H 4.818420 0.000000 13 C 2.200376 3.504499 0.000000 14 H 2.525030 4.196521 1.104956 0.000000 15 H 2.513357 4.182347 1.103562 1.770297 0.000000 16 C 3.504499 2.200376 1.544046 2.195712 2.190630 17 H 4.196521 2.525030 2.195712 2.331681 2.922614 18 H 4.182347 2.513357 2.190630 2.922614 2.319239 19 O 2.795411 4.358014 2.922891 2.582278 3.930291 20 O 4.358015 2.795411 3.482131 3.475240 4.563710 21 C 3.967297 3.967297 3.296438 2.863981 4.368723 22 H 4.820743 4.820742 4.373121 3.855591 5.433397 23 H 4.107893 4.107893 2.973165 2.324418 3.941428 16 17 18 19 20 16 C 0.000000 17 H 1.104956 0.000000 18 H 1.103562 1.770297 0.000000 19 O 3.482130 3.475239 4.563710 0.000000 20 O 2.922891 2.582278 3.930290 2.319841 0.000000 21 C 3.296438 2.863981 4.368723 1.438523 1.438523 22 H 4.373121 3.855591 5.433397 2.055324 2.055324 23 H 2.973165 2.324417 3.941428 2.080571 2.080571 21 22 23 21 C 0.000000 22 H 1.100089 0.000000 23 H 1.099360 1.860277 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): 1.9962097 1.1828975 1.0794502 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 389.0506688763 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.chk" B after Tr= 0.000869 0.000000 0.000796 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113645246512 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 0.000037492 0.000035566 0.000074990 2 6 -0.000008895 -0.000009749 -0.000025496 3 6 -0.000008899 0.000009752 -0.000025491 4 6 0.000037490 -0.000035563 0.000074992 5 1 -0.000053464 -0.000035467 0.000051149 6 1 -0.000053458 0.000035462 0.000051146 7 6 -0.000020140 0.000000944 -0.000068801 8 1 0.000001828 -0.000000041 -0.000005452 9 6 -0.000020140 -0.000000943 -0.000068798 10 1 0.000001829 0.000000040 -0.000005451 11 1 -0.000000247 0.000007618 -0.000000931 12 1 -0.000000247 -0.000007618 -0.000000930 13 6 -0.000041348 -0.000018286 0.000010747 14 1 0.000028594 0.000006680 -0.000010607 15 1 -0.000028481 0.000008572 -0.000017629 16 6 -0.000041340 0.000018292 0.000010748 17 1 0.000028595 -0.000006680 -0.000010610 18 1 -0.000028484 -0.000008571 -0.000017629 19 8 -0.000184864 0.000140525 -0.000151689 20 8 -0.000184864 -0.000140529 -0.000151681 21 6 0.000287361 -0.000000003 0.000319917 22 1 0.000181797 0.000000000 0.000129740 23 1 0.000069884 0.000000000 -0.000162236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319917 RMS 0.000082593 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 = 0.000000231 at pt 16 Maximum DWI gradient std dev = 0.136384843 at pt 54 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22599 NET REACTION COORDINATE UP TO THIS POINT = 4.85124 # 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 2.034250 0.671026 -0.667493 2 6 0 0.815593 1.302373 -0.019513 3 6 0 0.815597 -1.302370 -0.019525 4 6 0 2.034252 -0.671014 -0.667499 5 1 0 2.808686 1.308342 -1.063144 6 1 0 2.808690 -1.308324 -1.063156 7 6 0 -0.407236 0.778735 -0.822433 8 1 0 -0.460241 1.230958 -1.831266 9 6 0 -0.407233 -0.778729 -0.822440 10 1 0 -0.460237 -1.230944 -1.831276 11 1 0 0.840966 -2.409156 -0.030990 12 1 0 0.840959 2.409159 -0.030969 13 6 0 0.737966 -0.772077 1.435610 14 1 0 -0.173573 -1.166822 1.919148 15 1 0 1.593428 -1.159254 2.015453 16 6 0 0.737964 0.772067 1.435617 17 1 0 -0.173577 1.166804 1.919158 18 1 0 1.593424 1.159241 2.015463 19 8 0 -1.655931 -1.157903 -0.204777 20 8 0 -1.655935 1.157900 -0.204767 21 6 0 -2.267165 -0.000005 0.391994 22 1 0 -3.327050 -0.000006 0.097271 23 1 0 -2.076178 -0.000010 1.475011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517762 0.000000 3 C 2.408168 2.604743 0.000000 4 C 1.342041 2.408168 1.517762 0.000000 5 H 1.078176 2.249805 3.446355 2.161975 0.000000 6 H 2.161975 3.446355 2.249805 1.078176 2.616666 7 C 2.448767 1.553765 2.543812 2.843702 3.268116 8 H 2.808982 2.217047 3.365698 3.345796 3.358852 9 C 2.843702 2.543812 1.553765 2.448767 3.841346 10 H 3.345796 3.365698 2.217047 2.808982 4.209972 11 H 3.364014 3.711633 1.107136 2.202320 4.330942 12 H 2.202320 1.107136 3.711633 3.364014 2.479745 13 C 2.861108 2.535104 1.550695 2.472577 3.854841 14 H 3.865602 3.291470 2.180661 3.436722 4.890233 15 H 3.277567 3.287205 2.183263 2.762414 4.128395 16 C 2.472577 1.550695 2.535104 2.861108 3.289269 17 H 3.436722 2.180661 3.291470 3.865602 4.219959 18 H 2.762414 2.183263 3.287205 3.277567 3.313143 19 O 4.144458 3.492236 2.482668 3.750817 5.172230 20 O 3.750817 2.482668 3.492236 4.144458 4.548877 21 C 4.480509 3.371783 3.371783 4.480509 5.439987 22 H 5.456985 4.344113 4.344113 5.456985 6.380093 23 H 4.683613 3.506014 3.506014 4.683613 5.658260 6 7 8 9 10 6 H 0.000000 7 C 3.841347 0.000000 8 H 4.209972 1.106824 0.000000 9 C 3.268116 1.557463 2.249307 0.000000 10 H 3.358852 2.249307 2.461902 1.106824 0.000000 11 H 2.479745 3.513835 4.264337 2.200611 2.514427 12 H 4.330942 2.200611 2.514428 3.513835 4.264337 13 C 3.289269 2.969051 4.015013 2.531860 3.509814 14 H 4.219959 3.369874 4.460620 2.778761 3.761911 15 H 3.313143 3.976437 4.972717 3.493004 4.361193 16 C 3.854841 2.531860 3.509814 2.969050 4.015013 17 H 4.890232 2.778761 3.761910 3.369874 4.460620 18 H 4.128395 3.493004 4.361193 3.976437 4.972717 19 O 4.548877 2.385645 3.127587 1.443789 2.020029 20 O 5.172231 1.443789 2.020029 2.385645 3.127587 21 C 5.439987 2.353849 3.118193 2.353849 3.118193 22 H 6.380094 3.158735 3.667849 3.158735 3.667849 23 H 5.658260 2.944496 3.880463 2.944496 3.880463 11 12 13 14 15 11 H 0.000000 12 H 4.818315 0.000000 13 C 2.200353 3.504529 0.000000 14 H 2.525020 4.197603 1.104779 0.000000 15 H 2.513242 4.181820 1.103602 1.769640 0.000000 16 C 3.504529 2.200353 1.544144 2.196358 2.190440 17 H 4.197603 2.525020 2.196358 2.333626 2.922691 18 H 4.181821 2.513242 2.190440 2.922691 2.318495 19 O 2.798273 4.357591 2.927538 2.590082 3.935449 20 O 4.357591 2.798273 3.485170 3.480336 4.566939 21 C 3.955174 3.955174 3.273536 2.841968 4.345532 22 H 4.815892 4.815892 4.348747 3.824279 5.406882 23 H 4.072070 4.072070 2.918398 2.275656 3.886120 16 17 18 19 20 16 C 0.000000 17 H 1.104779 0.000000 18 H 1.103602 1.769640 0.000000 19 O 3.485170 3.480336 4.566939 0.000000 20 O 2.927538 2.590081 3.935449 2.315803 0.000000 21 C 3.273536 2.841968 4.345532 1.438913 1.438913 22 H 4.348747 3.824278 5.406882 2.055382 2.055382 23 H 2.918398 2.275656 3.886120 2.083030 2.083030 21 22 23 21 C 0.000000 22 H 1.100099 0.000000 23 H 1.099728 1.860873 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): 1.9947716 1.1846614 1.0819673 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 389.1598674379 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113670894090 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-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 -0.000001113 0.000001240 0.000009390 2 6 -0.000006841 -0.000000090 -0.000002006 3 6 -0.000006845 0.000000091 -0.000002009 4 6 -0.000001122 -0.000001240 0.000009372 5 1 -0.000002109 -0.000001220 0.000002401 6 1 -0.000002110 0.000001221 0.000002399 7 6 -0.000029187 0.000007871 -0.000013322 8 1 0.000003536 -0.000003699 0.000000003 9 6 -0.000029189 -0.000007870 -0.000013331 10 1 0.000003535 0.000003700 0.000000002 11 1 -0.000000006 0.000000548 -0.000000002 12 1 -0.000000007 -0.000000548 -0.000000002 13 6 0.000005068 -0.000003573 0.000000291 14 1 -0.000005818 -0.000000148 0.000001660 15 1 -0.000000736 0.000000229 0.000000017 16 6 0.000005067 0.000003578 0.000000292 17 1 -0.000005817 0.000000147 0.000001662 18 1 -0.000000735 -0.000000230 0.000000016 19 8 -0.000132054 0.000210549 0.000148333 20 8 -0.000132062 -0.000210556 0.000148310 21 6 0.000006271 -0.000000001 -0.000018329 22 1 0.000366425 0.000000000 0.000086642 23 1 -0.000034149 0.000000002 -0.000361790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366425 RMS 0.000080257 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 = 0.000000656 at pt 39 Maximum DWI gradient std dev = 0.548971437 at pt 271 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25326 NET REACTION COORDINATE UP TO THIS POINT = 5.10450 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000244 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 2.040857 0.708863 -0.680428 2 6 0 1.130356 1.358567 0.126975 3 6 0 1.130368 -1.358567 0.126966 4 6 0 2.040862 -0.708851 -0.680433 5 1 0 2.629793 1.245621 -1.417479 6 1 0 2.629802 -1.245599 -1.417489 7 6 0 -0.622355 0.693249 -0.986746 8 1 0 -0.332470 1.423331 -1.718200 9 6 0 -0.622355 -0.693241 -0.986754 10 1 0 -0.332463 -1.423317 -1.718210 11 1 0 0.954774 -2.429552 0.028854 12 1 0 0.954759 2.429552 0.028873 13 6 0 0.722231 -0.770369 1.453062 14 1 0 -0.269378 -1.160862 1.756967 15 1 0 1.439161 -1.141440 2.216125 16 6 0 0.722227 0.770356 1.453067 17 1 0 -0.269383 1.160842 1.756979 18 1 0 1.439157 1.141425 2.216131 19 8 0 -1.677976 -1.165374 -0.178677 20 8 0 -1.677979 1.165373 -0.178666 21 6 0 -2.342789 -0.000004 0.379152 22 1 0 -3.384698 -0.000004 0.032258 23 1 0 -2.199176 -0.000010 1.467208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379502 0.000000 3 C 2.398988 2.717134 0.000000 4 C 1.417715 2.398989 1.379501 0.000000 5 H 1.085449 2.155553 3.378666 2.170262 0.000000 6 H 2.170262 3.378667 2.155553 1.085449 2.491220 7 C 2.680816 2.180600 2.919305 3.025300 3.326727 8 H 2.687028 2.355574 3.644652 3.354977 2.982787 9 C 3.025298 2.919298 2.180612 2.680821 3.810666 10 H 3.354972 3.644644 2.355577 2.687028 3.998579 11 H 3.395925 3.793455 1.089710 2.154875 4.290042 12 H 2.154875 1.089710 3.793456 3.395926 2.509854 13 C 2.911818 2.541149 1.507011 2.508859 3.992871 14 H 3.843690 3.311140 2.157609 3.388575 4.926810 15 H 3.489366 3.272604 2.122989 2.989853 4.507631 16 C 2.508858 1.507011 2.541148 2.911816 3.479184 17 H 3.388576 2.157609 3.311142 3.843691 4.299953 18 H 2.989850 2.122988 3.272601 3.489363 3.825126 19 O 4.194549 3.788196 2.831525 3.780202 5.089637 20 O 3.780199 2.831516 3.788205 4.194552 4.483079 21 C 4.565256 3.737920 3.737929 4.565259 5.431946 22 H 5.517885 4.715972 4.715981 5.517888 6.310897 23 H 4.805489 3.837673 3.837680 4.805491 5.761246 6 7 8 9 10 6 H 0.000000 7 C 3.810669 0.000000 8 H 3.998584 1.073349 0.000000 9 C 3.326733 1.386490 2.258079 0.000000 10 H 2.982789 2.258081 2.846648 1.073349 0.000000 11 H 2.509855 3.642892 4.421979 2.556085 2.392012 12 H 4.290043 2.556074 2.392009 3.642886 4.421973 13 C 3.479186 3.146864 3.997702 2.786855 3.405245 14 H 4.299953 3.330207 4.331145 2.805578 3.485645 15 H 3.825131 4.227802 5.019526 3.835252 4.324015 16 C 3.992870 2.786850 3.405246 3.146862 3.997696 17 H 4.926812 2.805576 3.485649 3.330207 4.331143 18 H 4.507628 3.835246 4.324014 4.227801 5.019520 19 O 4.483084 2.285124 3.298774 1.410757 2.060850 20 O 5.089641 1.410757 2.060850 2.285124 3.298776 21 C 5.431951 2.303513 3.235144 2.303513 3.235145 22 H 6.310902 3.024815 3.795534 3.024814 3.795536 23 H 5.761250 2.998143 3.956933 2.998143 3.956932 11 12 13 14 15 11 H 0.000000 12 H 4.859104 0.000000 13 C 2.198939 3.510254 0.000000 14 H 2.468703 4.168440 1.108210 0.000000 15 H 2.584186 4.215531 1.110832 1.769268 0.000000 16 C 3.510252 2.198939 1.540725 2.192085 2.179728 17 H 4.168441 2.468704 2.192085 2.321703 2.903521 18 H 4.215529 2.584185 2.179728 2.903524 2.282865 19 O 2.927898 4.460702 2.929095 2.393927 3.930928 20 O 4.460710 2.927888 3.488645 3.337994 4.557737 21 C 4.110880 4.110871 3.337828 2.746816 4.356661 22 H 4.973301 4.973292 4.413503 3.745321 5.416804 23 H 4.233076 4.233070 3.021303 2.270607 3.886031 16 17 18 19 20 16 C 0.000000 17 H 1.108211 0.000000 18 H 1.110832 1.769267 0.000000 19 O 3.488641 3.337990 4.557735 0.000000 20 O 2.929092 2.393927 3.930924 2.330747 0.000000 21 C 3.337825 2.746813 4.356658 1.453010 1.453010 22 H 4.413500 3.745319 5.416802 2.077373 2.077374 23 H 3.021301 2.270604 3.886030 2.082945 2.082947 21 22 23 21 C 0.000000 22 H 1.098139 0.000000 23 H 1.097493 1.861329 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): 1.8962793 1.0946062 1.0204564 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 383.2023360108 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.chk" B after Tr= -0.006329 0.000000 -0.004122 Rot= 1.000000 0.000000 0.000283 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.643664039842E-02 A.U. after 18 cycles NFock= 17 Conv=0.71D-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 -0.000568858 0.002796473 0.001062010 2 6 0.010244162 0.003166711 0.005034235 3 6 0.010243293 -0.003166958 0.005034947 4 6 -0.000568407 -0.002796068 0.001061555 5 1 -0.000440044 -0.000171997 -0.000420335 6 1 -0.000440176 0.000172048 -0.000420207 7 6 -0.009023254 -0.002867947 -0.007081297 8 1 0.000746528 0.000110888 0.000966529 9 6 -0.009023139 0.002867789 -0.007080941 10 1 0.000746529 -0.000110746 0.000966579 11 1 0.000150977 -0.000059448 0.000152013 12 1 0.000150934 0.000059233 0.000152037 13 6 -0.000095172 0.000041412 -0.000512227 14 1 -0.000033152 -0.000033787 -0.000282482 15 1 -0.000172838 0.000069847 0.000183294 16 6 -0.000095491 -0.000041176 -0.000511337 17 1 -0.000033070 0.000033686 -0.000282523 18 1 -0.000172854 -0.000069950 0.000183198 19 8 -0.000372528 -0.000287514 0.000624930 20 8 -0.000372670 0.000287369 0.000625124 21 6 -0.000789678 0.000000013 0.000483496 22 1 -0.000051310 0.000000041 0.000033331 23 1 -0.000029781 0.000000083 0.000028073 ------------------------------------------------------------------- Cartesian Forces: Max 0.010244162 RMS 0.002913161 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 = 0.000020197 at pt 18 Maximum DWI gradient std dev = 0.028905098 at pt 22 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 0.25763 # 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 2.039722 0.713485 -0.678502 2 6 0 1.146735 1.363244 0.134531 3 6 0 1.146746 -1.363244 0.134523 4 6 0 2.039727 -0.713473 -0.678507 5 1 0 2.622355 1.243048 -1.425668 6 1 0 2.622363 -1.243026 -1.425677 7 6 0 -0.636577 0.687977 -0.997604 8 1 0 -0.318202 1.428987 -1.704567 9 6 0 -0.636577 -0.687968 -0.997611 10 1 0 -0.318195 -1.428973 -1.704577 11 1 0 0.958426 -2.431562 0.032097 12 1 0 0.958410 2.431562 0.032116 13 6 0 0.722177 -0.770315 1.452391 14 1 0 -0.270342 -1.161282 1.751707 15 1 0 1.435696 -1.140182 2.220137 16 6 0 0.722173 0.770302 1.452397 17 1 0 -0.270347 1.161261 1.751719 18 1 0 1.435693 1.140167 2.220143 19 8 0 -1.678558 -1.165747 -0.177923 20 8 0 -1.678561 1.165746 -0.177911 21 6 0 -2.344039 -0.000004 0.379884 22 1 0 -3.385859 -0.000004 0.032902 23 1 0 -2.199801 -0.000009 1.467772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371363 0.000000 3 C 2.402336 2.726488 0.000000 4 C 1.426957 2.402336 1.371362 0.000000 5 H 1.085428 2.150842 3.377036 2.173862 0.000000 6 H 2.173862 3.377036 2.150842 1.085428 2.486074 7 C 2.695376 2.217638 2.944395 3.037842 3.333463 8 H 2.669187 2.352158 3.650326 3.347053 2.959600 9 C 3.037840 2.944388 2.217649 2.695381 3.812176 10 H 3.347047 3.650317 2.352161 2.669186 3.983003 11 H 3.400805 3.800856 1.089614 2.150814 4.289114 12 H 2.150815 1.089614 3.800857 3.400805 2.511257 13 C 2.911751 2.543438 1.506188 2.505972 3.993436 14 H 3.841492 3.316111 2.159679 3.382735 4.923840 15 H 3.493285 3.271145 2.117319 2.991500 4.514403 16 C 2.505972 1.506188 2.543437 2.911750 3.481011 17 H 3.382735 2.159680 3.316113 3.841493 4.297697 18 H 2.991497 2.117318 3.271142 3.493281 3.835452 19 O 4.196152 3.804695 2.849381 3.778992 5.084979 20 O 3.778989 2.849372 3.804703 4.196155 4.478922 21 C 4.565808 3.755549 3.755557 4.565811 5.428652 22 H 5.518341 4.734256 4.734264 5.518344 6.306443 23 H 4.805114 3.851661 3.851667 4.805116 5.759372 6 7 8 9 10 6 H 0.000000 7 C 3.812179 0.000000 8 H 3.983009 1.072500 0.000000 9 C 3.333469 1.375945 2.254473 0.000000 10 H 2.959602 2.254474 2.857960 1.072500 0.000000 11 H 2.511257 3.651827 4.421496 2.577683 2.377180 12 H 4.289114 2.577672 2.377175 3.651820 4.421487 13 C 3.481012 3.158370 3.985688 2.802767 3.388606 14 H 4.297697 3.333556 4.319446 2.813699 3.466966 15 H 3.835455 4.241502 5.008003 3.853922 4.308471 16 C 3.993435 2.802763 3.388609 3.158368 3.985682 17 H 4.923842 2.813698 3.466970 3.333555 4.319443 18 H 4.514399 3.853917 4.308471 4.241500 5.007997 19 O 4.478926 2.279011 3.303613 1.409215 2.061686 20 O 5.084982 1.409216 2.061686 2.279011 3.303614 21 C 5.428656 2.299177 3.238977 2.299177 3.238978 22 H 6.306448 3.015594 3.804120 3.015593 3.804122 23 H 5.759375 2.999178 3.955525 2.999178 3.955525 11 12 13 14 15 11 H 0.000000 12 H 4.863124 0.000000 13 C 2.198361 3.510699 0.000000 14 H 2.465876 4.168375 1.107943 0.000000 15 H 2.585145 4.215756 1.111461 1.769305 0.000000 16 C 3.510698 2.198362 1.540616 2.192188 2.179103 17 H 4.168377 2.465876 2.192188 2.322543 2.902867 18 H 4.215754 2.585143 2.179103 2.902870 2.280348 19 O 2.932589 4.465238 2.928791 2.388841 3.930639 20 O 4.465246 2.932578 3.488518 3.334901 4.557032 21 C 4.115787 4.115778 3.338462 2.744209 4.355793 22 H 4.978482 4.978472 4.414100 3.742900 5.415847 23 H 4.236509 4.236501 3.021847 2.269798 3.883669 16 17 18 19 20 16 C 0.000000 17 H 1.107943 0.000000 18 H 1.111461 1.769305 0.000000 19 O 3.488514 3.334897 4.557029 0.000000 20 O 2.928788 2.388840 3.930636 2.331493 0.000000 21 C 3.338459 2.744206 4.355791 1.453606 1.453606 22 H 4.414097 3.742897 5.415844 2.078047 2.078047 23 H 3.021844 2.269794 3.883668 2.083014 2.083015 21 22 23 21 C 0.000000 22 H 1.098082 0.000000 23 H 1.097408 1.861608 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): 1.8911356 1.0906860 1.0171003 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 382.9622753293 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.888085542869E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-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 -0.000610760 0.003795599 0.001496133 2 6 0.015964987 0.005023869 0.008029204 3 6 0.015964728 -0.005023814 0.008028988 4 6 -0.000610824 -0.003795598 0.001496141 5 1 -0.000636162 -0.000238505 -0.000659667 6 1 -0.000636172 0.000238504 -0.000659657 7 6 -0.014170195 -0.004023600 -0.011227981 8 1 0.001040733 0.000272347 0.001236764 9 6 -0.014169872 0.004023598 -0.011227684 10 1 0.001040723 -0.000272332 0.001236750 11 1 0.000410890 -0.000190134 0.000337979 12 1 0.000410870 0.000190114 0.000337972 13 6 0.000123312 0.000017104 -0.000602074 14 1 -0.000076322 -0.000038231 -0.000502131 15 1 -0.000336948 0.000125637 0.000385373 16 6 0.000123323 -0.000017061 -0.000601945 17 1 -0.000076326 0.000038235 -0.000502125 18 1 -0.000336944 -0.000125651 0.000385392 19 8 -0.000947996 -0.000489041 0.001054037 20 8 -0.000947938 0.000488963 0.001053999 21 6 -0.001361225 -0.000000013 0.000798283 22 1 -0.000100625 0.000000002 0.000057721 23 1 -0.000061257 0.000000010 0.000048529 ------------------------------------------------------------------- Cartesian Forces: Max 0.015964987 RMS 0.004545949 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 = 0.000016893 at pt 45 Maximum DWI gradient std dev = 0.018693058 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 0.51523 # 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 2.039157 0.717225 -0.676992 2 6 0 1.162920 1.368277 0.142626 3 6 0 1.162930 -1.368277 0.142616 4 6 0 2.039162 -0.717213 -0.676998 5 1 0 2.615174 1.240502 -1.433711 6 1 0 2.615182 -1.240480 -1.433721 7 6 0 -0.650966 0.683868 -1.008942 8 1 0 -0.305989 1.433923 -1.692367 9 6 0 -0.650965 -0.683860 -1.008949 10 1 0 -0.305982 -1.433908 -1.692377 11 1 0 0.964557 -2.434347 0.036769 12 1 0 0.964541 2.434347 0.036788 13 6 0 0.722442 -0.770315 1.451902 14 1 0 -0.271501 -1.161626 1.745358 15 1 0 1.431296 -1.138653 2.225481 16 6 0 0.722438 0.770301 1.451908 17 1 0 -0.271506 1.161606 1.745370 18 1 0 1.431292 1.138638 2.225487 19 8 0 -1.679428 -1.166128 -0.177097 20 8 0 -1.679431 1.166127 -0.177086 21 6 0 -2.345470 -0.000004 0.380702 22 1 0 -3.387212 -0.000004 0.033633 23 1 0 -2.200623 -0.000009 1.468413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365076 0.000000 3 C 2.406003 2.736554 0.000000 4 C 1.434438 2.406003 1.365076 0.000000 5 H 1.085467 2.147139 3.376322 2.176478 0.000000 6 H 2.176478 3.376322 2.147139 1.085467 2.480983 7 C 2.710731 2.254929 2.971129 3.051230 3.340350 8 H 2.654119 2.351425 3.657487 3.340373 2.938964 9 C 3.051228 2.971122 2.254938 2.710736 3.814611 10 H 3.340368 3.657478 2.351428 2.654119 3.968946 11 H 3.405382 3.809265 1.089523 2.147740 4.288516 12 H 2.147740 1.089524 3.809266 3.405383 2.512414 13 C 2.911821 2.545938 1.505263 2.503754 3.994068 14 H 3.838880 3.320651 2.160805 3.377050 4.920324 15 H 3.498304 3.270322 2.112598 2.995245 4.522348 16 C 2.503753 1.505264 2.545937 2.911821 3.482863 17 H 3.377051 2.160805 3.320653 3.838881 4.294846 18 H 2.995242 2.112598 3.270320 3.498300 3.847296 19 O 4.198188 3.821567 2.867417 3.778800 5.080803 20 O 3.778798 2.867409 3.821574 4.198191 4.475295 21 C 4.567065 3.773283 3.773291 4.567068 5.425766 22 H 5.519501 4.752660 4.752668 5.519504 6.302428 23 H 4.805509 3.865661 3.865667 4.805511 5.757872 6 7 8 9 10 6 H 0.000000 7 C 3.814614 0.000000 8 H 3.968951 1.071756 0.000000 9 C 3.340356 1.367728 2.251904 0.000000 10 H 2.938966 2.251905 2.867831 1.071756 0.000000 11 H 2.512414 3.664246 4.423541 2.601470 2.367508 12 H 4.288516 2.601459 2.367503 3.664238 4.423532 13 C 3.482864 3.171222 3.975269 2.819488 3.374093 14 H 4.294846 3.337066 4.307670 2.821074 3.448674 15 H 3.847299 4.256629 4.998584 3.873523 4.295919 16 C 3.994068 2.819484 3.374096 3.171220 3.975263 17 H 4.920326 2.821074 3.448678 3.337065 4.307666 18 H 4.522345 3.873519 4.295919 4.256627 4.998578 19 O 4.475300 2.274244 3.307967 1.407940 2.062555 20 O 5.080806 1.407941 2.062555 2.274244 3.307968 21 C 5.425770 2.295677 3.242413 2.295677 3.242414 22 H 6.302432 3.006940 3.811714 3.006940 3.811716 23 H 5.757875 3.001068 3.954280 3.001068 3.954279 11 12 13 14 15 11 H 0.000000 12 H 4.868694 0.000000 13 C 2.197778 3.511555 0.000000 14 H 2.463115 4.168697 1.107774 0.000000 15 H 2.585948 4.215990 1.112012 1.769339 0.000000 16 C 3.511554 2.197778 1.540616 2.192344 2.178302 17 H 4.168698 2.463115 2.192344 2.323232 2.901936 18 H 4.215988 2.585948 2.178302 2.901938 2.277291 19 O 2.940200 4.472107 2.929042 2.382879 3.930615 20 O 4.472116 2.940189 3.488897 3.331140 4.556419 21 C 4.123178 4.123168 3.339601 2.740985 4.354732 22 H 4.986375 4.986364 4.415215 3.739923 5.414678 23 H 4.241930 4.241922 3.022904 2.268824 3.880785 16 17 18 19 20 16 C 0.000000 17 H 1.107774 0.000000 18 H 1.112012 1.769339 0.000000 19 O 3.488893 3.331136 4.556417 0.000000 20 O 2.929040 2.382878 3.930612 2.332255 0.000000 21 C 3.339598 2.740982 4.354729 1.454165 1.454165 22 H 4.415212 3.739920 5.414676 2.078649 2.078649 23 H 3.022902 2.268820 3.880784 2.083070 2.083070 21 22 23 21 C 0.000000 22 H 1.098037 0.000000 23 H 1.097313 1.861878 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): 1.8852436 1.0862921 1.0133938 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 382.6727484383 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.120597492406E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-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 -0.000177917 0.003602028 0.001364378 2 6 0.018430409 0.006096573 0.009779351 3 6 0.018430108 -0.006096506 0.009779108 4 6 -0.000177953 -0.003602023 0.001364348 5 1 -0.000696055 -0.000259613 -0.000747682 6 1 -0.000696059 0.000259610 -0.000747673 7 6 -0.016634876 -0.003581184 -0.013491903 8 1 0.000994181 0.000300201 0.001202801 9 6 -0.016634552 0.003581192 -0.013491610 10 1 0.000994168 -0.000300195 0.001202788 11 1 0.000744826 -0.000312127 0.000542697 12 1 0.000744808 0.000312116 0.000542691 13 6 0.000541543 -0.000043677 -0.000436424 14 1 -0.000110767 -0.000029078 -0.000687488 15 1 -0.000490303 0.000167649 0.000583323 16 6 0.000541573 0.000043706 -0.000436322 17 1 -0.000110768 0.000029085 -0.000687486 18 1 -0.000490304 -0.000167665 0.000583342 19 8 -0.001591570 -0.000575779 0.001314554 20 8 -0.001591523 0.000575707 0.001314498 21 6 -0.001787303 -0.000000024 0.001011697 22 1 -0.000140030 -0.000000001 0.000076428 23 1 -0.000091637 0.000000006 0.000064584 ------------------------------------------------------------------- Cartesian Forces: Max 0.018430409 RMS 0.005307345 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 = 0.000011143 at pt 45 Maximum DWI gradient std dev = 0.010330416 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.77284 # 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 2.039092 0.720178 -0.675854 2 6 0 1.178898 1.373518 0.151115 3 6 0 1.178908 -1.373518 0.151105 4 6 0 2.039097 -0.720166 -0.675859 5 1 0 2.608411 1.238070 -1.441415 6 1 0 2.608420 -1.238048 -1.441424 7 6 0 -0.665426 0.680836 -1.020659 8 1 0 -0.296384 1.438065 -1.682193 9 6 0 -0.665425 -0.680827 -1.020666 10 1 0 -0.296377 -1.438050 -1.682203 11 1 0 0.973578 -2.437947 0.043055 12 1 0 0.973562 2.437947 0.043074 13 6 0 0.723071 -0.770368 1.451651 14 1 0 -0.272854 -1.161821 1.737873 15 1 0 1.425867 -1.136946 2.232213 16 6 0 0.723067 0.770355 1.451657 17 1 0 -0.272859 1.161800 1.737886 18 1 0 1.425864 1.136931 2.232219 19 8 0 -1.680620 -1.166501 -0.176230 20 8 0 -1.680623 1.166499 -0.176219 21 6 0 -2.347089 -0.000004 0.381595 22 1 0 -3.388792 -0.000004 0.034482 23 1 0 -2.201654 -0.000009 1.469129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360391 0.000000 3 C 2.409842 2.747036 0.000000 4 C 1.440343 2.409842 1.360390 0.000000 5 H 1.085551 2.144296 3.376387 2.178275 0.000000 6 H 2.178275 3.376387 2.144296 1.085551 2.476118 7 C 2.726693 2.292247 2.999162 3.065312 3.347471 8 H 2.642447 2.354068 3.666397 3.335437 2.921610 9 C 3.065309 2.999155 2.292256 2.726697 3.818010 10 H 3.335431 3.666388 2.354071 2.642447 3.956942 11 H 3.409677 3.818520 1.089424 2.145446 4.288290 12 H 2.145447 1.089424 3.818521 3.409678 2.513194 13 C 2.912029 2.548611 1.504327 2.502148 3.994767 14 H 3.835764 3.324655 2.161079 3.371391 4.916202 15 H 3.504540 3.270228 2.109019 3.001106 4.531518 16 C 2.502147 1.504327 2.548611 2.912028 3.484702 17 H 3.371392 2.161079 3.324656 3.835765 4.291327 18 H 3.001103 2.109019 3.270225 3.504537 3.860601 19 O 4.200647 3.838710 2.885638 3.779568 5.077248 20 O 3.779565 2.885631 3.838717 4.200650 4.472321 21 C 4.568964 3.791077 3.791084 4.568967 5.423391 22 H 5.521336 4.771158 4.771166 5.521339 6.299011 23 H 4.806614 3.879674 3.879680 4.806616 5.756808 6 7 8 9 10 6 H 0.000000 7 C 3.818014 0.000000 8 H 3.956948 1.071081 0.000000 9 C 3.347476 1.361663 2.250225 0.000000 10 H 2.921612 2.250225 2.876115 1.071081 0.000000 11 H 2.513194 3.680303 4.428629 2.627795 2.364127 12 H 4.288290 2.627784 2.364122 3.680295 4.428620 13 C 3.484703 3.185316 3.967044 2.836951 3.362457 14 H 4.291326 3.340509 4.296139 2.827544 3.431294 15 H 3.860604 4.273057 4.991933 3.893940 4.287125 16 C 3.994767 2.836948 3.362459 3.185313 3.967039 17 H 4.916203 2.827544 3.431299 3.340508 4.296136 18 H 4.531514 3.893935 4.287125 4.273054 4.991927 19 O 4.472326 2.270755 3.311766 1.406972 2.063449 20 O 5.077251 1.406973 2.063449 2.270756 3.311767 21 C 5.423395 2.293000 3.245405 2.292999 3.245405 22 H 6.299016 2.998930 3.818115 2.998930 3.818116 23 H 5.756811 3.003763 3.953345 3.003763 3.953345 11 12 13 14 15 11 H 0.000000 12 H 4.875894 0.000000 13 C 2.197207 3.512850 0.000000 14 H 2.460589 4.169440 1.107711 0.000000 15 H 2.586422 4.216250 1.112465 1.769362 0.000000 16 C 3.512850 2.197207 1.540722 2.192505 2.177382 17 H 4.169441 2.460590 2.192505 2.323621 2.900735 18 H 4.216249 2.586421 2.177382 2.900737 2.273877 19 O 2.951175 4.481609 2.929957 2.376052 3.930869 20 O 4.481618 2.951164 3.489865 3.326656 4.555951 21 C 4.133401 4.133391 3.341311 2.737108 4.353460 22 H 4.997391 4.997380 4.416926 3.736366 5.413279 23 H 4.249627 4.249619 3.024528 2.267664 3.877348 16 17 18 19 20 16 C 0.000000 17 H 1.107711 0.000000 18 H 1.112465 1.769362 0.000000 19 O 3.489862 3.326653 4.555948 0.000000 20 O 2.929955 2.376051 3.930866 2.333000 0.000000 21 C 3.341308 2.737105 4.353458 1.454670 1.454669 22 H 4.416924 3.736363 5.413277 2.079174 2.079174 23 H 3.024526 2.267660 3.877347 2.083119 2.083119 21 22 23 21 C 0.000000 22 H 1.098013 0.000000 23 H 1.097215 1.862124 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): 1.8786921 1.0814370 1.0093688 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 382.3351361962 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.155400379350E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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 0.000275919 0.002986541 0.001090713 2 6 0.019086239 0.006443177 0.010521478 3 6 0.019085941 -0.006443101 0.010521216 4 6 0.000275877 -0.002986544 0.001090688 5 1 -0.000676267 -0.000252724 -0.000740657 6 1 -0.000676268 0.000252720 -0.000740651 7 6 -0.017428078 -0.002740313 -0.014423301 8 1 0.000772835 0.000268764 0.001000662 9 6 -0.017427784 0.002740329 -0.014423021 10 1 0.000772824 -0.000268764 0.001000652 11 1 0.001074653 -0.000410245 0.000728289 12 1 0.001074639 0.000410241 0.000728285 13 6 0.001005631 -0.000106207 -0.000141173 14 1 -0.000131724 -0.000010378 -0.000827605 15 1 -0.000617005 0.000185983 0.000739807 16 6 0.001005672 0.000106225 -0.000141088 17 1 -0.000131724 0.000010388 -0.000827605 18 1 -0.000617007 -0.000186000 0.000739826 19 8 -0.002177598 -0.000567980 0.001400673 20 8 -0.002177574 0.000567909 0.001400617 21 6 -0.002082727 -0.000000024 0.001133310 22 1 -0.000170818 -0.000000003 0.000093952 23 1 -0.000115660 0.000000004 0.000074934 ------------------------------------------------------------------- Cartesian Forces: Max 0.019086239 RMS 0.005551117 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 = 0.000006719 at pt 34 Maximum DWI gradient std dev = 0.007207806 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 1.03047 # 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 2.039399 0.722484 -0.674996 2 6 0 1.194693 1.378771 0.159825 3 6 0 1.194704 -1.378771 0.159815 4 6 0 2.039403 -0.722472 -0.675001 5 1 0 2.602158 1.235795 -1.448622 6 1 0 2.602166 -1.235774 -1.448632 7 6 0 -0.679876 0.678636 -1.032607 8 1 0 -0.289591 1.441424 -1.674307 9 6 0 -0.679875 -0.678628 -1.032614 10 1 0 -0.289585 -1.441409 -1.674317 11 1 0 0.985537 -2.442269 0.050931 12 1 0 0.985520 2.442268 0.050950 13 6 0 0.724068 -0.770465 1.451664 14 1 0 -0.274348 -1.161825 1.729324 15 1 0 1.419456 -1.135208 2.240168 16 6 0 0.724064 0.770452 1.451670 17 1 0 -0.274353 1.161804 1.729336 18 1 0 1.419453 1.135193 2.240175 19 8 0 -1.682127 -1.166839 -0.175370 20 8 0 -1.682130 1.166837 -0.175359 21 6 0 -2.348888 -0.000004 0.382549 22 1 0 -3.390607 -0.000004 0.035491 23 1 0 -2.202867 -0.000009 1.469907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356895 0.000000 3 C 2.413647 2.757542 0.000000 4 C 1.444956 2.413647 1.356895 0.000000 5 H 1.085672 2.142079 3.376974 2.179448 0.000000 6 H 2.179448 3.376974 2.142079 1.085672 2.471569 7 C 2.743039 2.329397 3.028010 3.079849 3.354884 8 H 2.634329 2.360310 3.677042 3.332458 2.907823 9 C 3.079846 3.028003 2.329406 2.743043 3.822279 10 H 3.332453 3.677033 2.360313 2.634329 3.947219 11 H 3.413687 3.828309 1.089327 2.143668 4.288389 12 H 2.143668 1.089327 3.828309 3.413687 2.513526 13 C 2.912331 2.551382 1.503465 2.501023 3.995493 14 H 3.832075 3.328068 2.160680 3.365599 4.911437 15 H 3.511913 3.270847 2.106586 3.008804 4.541764 16 C 2.501023 1.503465 2.551382 2.912331 3.486471 17 H 3.365600 2.160680 3.328069 3.832076 4.287098 18 H 3.008801 2.106586 3.270844 3.511910 3.875066 19 O 4.203441 3.855980 2.904035 3.781122 5.074340 20 O 3.781119 2.904028 3.855987 4.203444 4.470020 21 C 4.571373 3.808884 3.808891 4.571375 5.421554 22 H 5.523743 4.789724 4.789731 5.523746 6.296271 23 H 4.808266 3.893683 3.893688 4.808268 5.756152 6 7 8 9 10 6 H 0.000000 7 C 3.822283 0.000000 8 H 3.947224 1.070489 0.000000 9 C 3.354889 1.357264 2.249158 0.000000 10 H 2.907825 2.249158 2.882833 1.070489 0.000000 11 H 2.513526 3.699690 4.436831 2.656707 2.367306 12 H 4.288389 2.656697 2.367300 3.699681 4.436822 13 C 3.486471 3.200399 3.961269 2.855017 3.354015 14 H 4.287097 3.343652 4.285071 2.833060 3.415139 15 H 3.875069 4.290488 4.988286 3.914940 4.282263 16 C 3.995492 2.855015 3.354017 3.200397 3.961263 17 H 4.911438 2.833060 3.415143 3.343651 4.285068 18 H 4.541760 3.914936 4.282263 4.290485 4.988280 19 O 4.470025 2.268290 3.314966 1.406317 2.064318 20 O 5.074343 1.406317 2.064318 2.268290 3.314967 21 C 5.421558 2.291030 3.247934 2.291030 3.247934 22 H 6.296275 2.991563 3.823273 2.991562 3.823275 23 H 5.756155 3.007097 3.952775 3.007097 3.952775 11 12 13 14 15 11 H 0.000000 12 H 4.884537 0.000000 13 C 2.196667 3.514543 0.000000 14 H 2.458424 4.170575 1.107742 0.000000 15 H 2.586398 4.216553 1.112808 1.769363 0.000000 16 C 3.514542 2.196667 1.540916 2.192626 2.176428 17 H 4.170576 2.458424 2.192626 2.323629 2.899346 18 H 4.216551 2.586397 2.176428 2.899348 2.270401 19 O 2.965529 4.493686 2.931574 2.368486 3.931367 20 O 4.493695 2.965518 3.491437 3.321495 4.555658 21 C 4.146446 4.146436 3.343602 2.732644 4.351994 22 H 5.011539 5.011529 4.419242 3.732287 5.411654 23 H 4.259582 4.259574 3.026695 2.266340 3.873397 16 17 18 19 20 16 C 0.000000 17 H 1.107742 0.000000 18 H 1.112808 1.769362 0.000000 19 O 3.491433 3.321492 4.555656 0.000000 20 O 2.931572 2.368485 3.931364 2.333676 0.000000 21 C 3.343599 2.732641 4.351992 1.455110 1.455110 22 H 4.419240 3.732284 5.411652 2.079632 2.079632 23 H 3.026692 2.266336 3.873396 2.083170 2.083170 21 22 23 21 C 0.000000 22 H 1.098011 0.000000 23 H 1.097118 1.862331 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): 1.8716909 1.0761839 1.0050968 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 381.9582610173 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.190757189827E-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 0.000616057 0.002323409 0.000824958 2 6 0.018773384 0.006274253 0.010587135 3 6 0.018773111 -0.006274173 0.010586890 4 6 0.000616017 -0.002323416 0.000824929 5 1 -0.000613339 -0.000230463 -0.000680178 6 1 -0.000613339 0.000230460 -0.000680172 7 6 -0.017259802 -0.001950933 -0.014474568 8 1 0.000490156 0.000214980 0.000732746 9 6 -0.017259548 0.001950956 -0.014474323 10 1 0.000490146 -0.000214979 0.000732739 11 1 0.001358168 -0.000475205 0.000878360 12 1 0.001358159 0.000475202 0.000878360 13 6 0.001434368 -0.000152117 0.000189195 14 1 -0.000138625 0.000012415 -0.000922563 15 1 -0.000709616 0.000180630 0.000842073 16 6 0.001434417 0.000152130 0.000189276 17 1 -0.000138624 -0.000012404 -0.000922564 18 1 -0.000709617 -0.000180649 0.000842092 19 8 -0.002651374 -0.000487858 0.001335247 20 8 -0.002651366 0.000487788 0.001335181 21 6 -0.002273573 -0.000000026 0.001184034 22 1 -0.000194243 -0.000000004 0.000111095 23 1 -0.000130917 0.000000003 0.000080059 ------------------------------------------------------------------- Cartesian Forces: Max 0.018773384 RMS 0.005497610 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 = 0.000004029 at pt 34 Maximum DWI gradient std dev = 0.005232492 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.28811 # 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 2.039972 0.724280 -0.674348 2 6 0 1.210333 1.383877 0.168630 3 6 0 1.210343 -1.383877 0.168621 4 6 0 2.039977 -0.724268 -0.674354 5 1 0 2.596490 1.233710 -1.455224 6 1 0 2.596498 -1.233689 -1.455233 7 6 0 -0.694268 0.677050 -1.044646 8 1 0 -0.285611 1.444058 -1.668791 9 6 0 -0.694266 -0.677041 -1.044653 10 1 0 -0.285605 -1.444043 -1.668802 11 1 0 1.000330 -2.447178 0.060318 12 1 0 1.000313 2.447177 0.060336 13 6 0 0.725427 -0.770592 1.451947 14 1 0 -0.275914 -1.161615 1.719815 15 1 0 1.412163 -1.133587 2.249120 16 6 0 0.725423 0.770579 1.451953 17 1 0 -0.275919 1.161594 1.719827 18 1 0 1.412159 1.133571 2.249127 19 8 0 -1.683934 -1.167118 -0.174569 20 8 0 -1.683937 1.167116 -0.174558 21 6 0 -2.350859 -0.000004 0.383549 22 1 0 -3.392665 -0.000004 0.036694 23 1 0 -2.204217 -0.000009 1.470728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354246 0.000000 3 C 2.417273 2.767754 0.000000 4 C 1.448548 2.417273 1.354246 0.000000 5 H 1.085817 2.140300 3.377875 2.180171 0.000000 6 H 2.180171 3.377875 2.140300 1.085817 2.467399 7 C 2.759605 2.366252 3.057283 3.094657 3.362667 8 H 2.629703 2.370145 3.689334 3.331502 2.897648 9 C 3.094654 3.057276 2.366260 2.759608 3.827351 10 H 3.331497 3.689325 2.370148 2.629702 3.939854 11 H 3.417416 3.838335 1.089240 2.142201 4.288768 12 H 2.142202 1.089240 3.838335 3.417417 2.513405 13 C 2.912697 2.554168 1.502727 2.500269 3.996217 14 H 3.827786 3.330861 2.159760 3.359563 4.906033 15 H 3.520296 3.272124 2.105197 3.018011 4.552899 16 C 2.500268 1.502727 2.554167 2.912696 3.488131 17 H 3.359564 2.159761 3.330862 3.827787 4.282159 18 H 3.018009 2.105196 3.272122 3.520293 3.890358 19 O 4.206500 3.873260 2.922603 3.783308 5.072089 20 O 3.783305 2.922596 3.873267 4.206503 4.468400 21 C 4.574182 3.826671 3.826678 4.574184 5.420277 22 H 5.526637 4.808339 4.808347 5.526640 6.294271 23 H 4.810311 3.907653 3.907659 4.810313 5.755870 6 7 8 9 10 6 H 0.000000 7 C 3.827354 0.000000 8 H 3.939859 1.069981 0.000000 9 C 3.362672 1.354091 2.248469 0.000000 10 H 2.897650 2.248469 2.888102 1.069981 0.000000 11 H 2.513405 3.722016 4.448054 2.688122 2.376922 12 H 4.288768 2.688111 2.376916 3.722008 4.448045 13 C 3.488132 3.216236 3.958014 2.873550 3.348849 14 H 4.282158 3.346334 4.274608 2.837624 3.400379 15 H 3.890360 4.308637 4.987657 3.936295 4.281227 16 C 3.996216 2.873547 3.348851 3.216234 3.958009 17 H 4.906034 2.837624 3.400384 3.346333 4.274605 18 H 4.552896 3.936291 4.281227 4.308634 4.987651 19 O 4.468404 2.266590 3.317567 1.405939 2.065126 20 O 5.072092 1.405939 2.065126 2.266590 3.317567 21 C 5.420281 2.289638 3.250026 2.289638 3.250026 22 H 6.294275 2.984803 3.827242 2.984803 3.827243 23 H 5.755873 3.010891 3.952589 3.010891 3.952588 11 12 13 14 15 11 H 0.000000 12 H 4.894355 0.000000 13 C 2.196166 3.516558 0.000000 14 H 2.456705 4.172050 1.107852 0.000000 15 H 2.585727 4.216902 1.113040 1.769337 0.000000 16 C 3.516558 2.196166 1.541171 2.192669 2.175531 17 H 4.172052 2.456705 2.192669 2.323209 2.897866 18 H 4.216901 2.585727 2.175531 2.897868 2.267158 19 O 2.983119 4.508159 2.933906 2.360347 3.932074 20 O 4.508168 2.983108 3.493603 3.315745 4.555577 21 C 4.162164 4.162154 3.346463 2.727699 4.350368 22 H 5.028680 5.028669 4.422152 3.727784 5.409825 23 H 4.271652 4.271644 3.029350 2.264889 3.868991 16 17 18 19 20 16 C 0.000000 17 H 1.107852 0.000000 18 H 1.113040 1.769337 0.000000 19 O 3.493600 3.315741 4.555575 0.000000 20 O 2.933904 2.360347 3.932071 2.334234 0.000000 21 C 3.346460 2.727696 4.350366 1.455486 1.455485 22 H 4.422149 3.727781 5.409823 2.080035 2.080035 23 H 3.029347 2.264885 3.868990 2.083228 2.083228 21 22 23 21 C 0.000000 22 H 1.098029 0.000000 23 H 1.097024 1.862488 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): 1.8644350 1.0705949 1.0006385 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 381.5509944248 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.225304085307E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-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 0.000830357 0.001751509 0.000606310 2 6 0.017954374 0.005785865 0.010242492 3 6 0.017954126 -0.005785789 0.010242267 4 6 0.000830315 -0.001751517 0.000606281 5 1 -0.000530087 -0.000200756 -0.000594652 6 1 -0.000530087 0.000200753 -0.000594647 7 6 -0.016564252 -0.001343419 -0.013964736 8 1 0.000213059 0.000159529 0.000461257 9 6 -0.016564033 0.001343448 -0.013964520 10 1 0.000213050 -0.000159529 0.000461250 11 1 0.001575314 -0.000506555 0.000987419 12 1 0.001575309 0.000506555 0.000987422 13 6 0.001790678 -0.000175769 0.000498119 14 1 -0.000132559 0.000034947 -0.000976001 15 1 -0.000766468 0.000157515 0.000891436 16 6 0.001790731 0.000175780 0.000498197 17 1 -0.000132558 -0.000034936 -0.000976003 18 1 -0.000766469 -0.000157535 0.000891456 19 8 -0.003004745 -0.000362896 0.001152940 20 8 -0.003004748 0.000362828 0.001152867 21 6 -0.002383343 -0.000000025 0.001182543 22 1 -0.000211288 -0.000000004 0.000127632 23 1 -0.000136677 0.000000003 0.000080672 ------------------------------------------------------------------- Cartesian Forces: Max 0.017954374 RMS 0.005276846 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 = 0.000002426 at pt 34 Maximum DWI gradient std dev = 0.003938851 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.54576 # 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 2.040737 0.725680 -0.673861 2 6 0 1.225842 1.388721 0.177453 3 6 0 1.225852 -1.388721 0.177443 4 6 0 2.040742 -0.725668 -0.673867 5 1 0 2.591456 1.231837 -1.461166 6 1 0 2.591464 -1.231816 -1.461175 7 6 0 -0.708577 0.675901 -1.056656 8 1 0 -0.284288 1.446058 -1.665575 9 6 0 -0.708575 -0.675892 -1.056662 10 1 0 -0.284281 -1.446043 -1.665586 11 1 0 1.017747 -2.452517 0.071095 12 1 0 1.017730 2.452517 0.071114 13 6 0 0.727132 -0.770735 1.452494 14 1 0 -0.277469 -1.161190 1.709481 15 1 0 1.404127 -1.132200 2.258819 16 6 0 0.727128 0.770722 1.452500 17 1 0 -0.277475 1.161170 1.709493 18 1 0 1.404123 1.132184 2.258826 19 8 0 -1.686028 -1.167320 -0.173879 20 8 0 -1.686031 1.167318 -0.173868 21 6 0 -2.352996 -0.000004 0.384580 22 1 0 -3.394970 -0.000004 0.038125 23 1 0 -2.205645 -0.000009 1.471573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352188 0.000000 3 C 2.420629 2.777441 0.000000 4 C 1.451348 2.420629 1.352188 0.000000 5 H 1.085972 2.138828 3.378940 2.180585 0.000000 6 H 2.180585 3.378940 2.138828 1.085972 2.463653 7 C 2.776281 2.402730 3.086694 3.109610 3.370891 8 H 2.628342 2.383386 3.703135 3.332513 2.890947 9 C 3.109607 3.086687 2.402738 2.776284 3.833179 10 H 3.332507 3.703127 2.383389 2.628341 3.934805 11 H 3.420878 3.848340 1.089165 2.140910 4.289388 12 H 2.140910 1.089165 3.848341 3.420878 2.512877 13 C 2.913108 2.556890 1.502126 2.499802 3.996925 14 H 3.822915 3.333031 2.158445 3.353227 4.900032 15 H 3.529533 3.273975 2.104688 3.028398 4.564724 16 C 2.499801 1.502126 2.556890 2.913108 3.489669 17 H 3.353227 2.158445 3.333033 3.822916 4.276544 18 H 3.028396 2.104688 3.273973 3.529530 3.906153 19 O 4.209775 3.890470 2.941341 3.786008 5.070496 20 O 3.786005 2.941334 3.890477 4.209777 4.467459 21 C 4.577314 3.844416 3.844423 4.577317 5.419577 22 H 5.529959 4.826994 4.827001 5.529962 6.293059 23 H 4.812616 3.921532 3.921538 4.812618 5.755916 6 7 8 9 10 6 H 0.000000 7 C 3.833182 0.000000 8 H 3.934811 1.069554 0.000000 9 C 3.370896 1.351793 2.247992 0.000000 10 H 2.890949 2.247992 2.892101 1.069554 0.000000 11 H 2.512877 3.746868 4.462086 2.721842 2.392557 12 H 4.289389 2.721831 2.392551 3.746859 4.462077 13 C 3.489669 3.232623 3.957208 2.892424 3.346852 14 H 4.276543 3.348473 4.264832 2.841288 3.387073 15 H 3.906155 4.327253 4.989892 3.957795 4.283710 16 C 3.996924 2.892422 3.346854 3.232620 3.957203 17 H 4.900033 2.841288 3.387077 3.348471 4.264828 18 H 4.564721 3.957792 4.283710 4.327251 4.989887 19 O 4.467463 2.265429 3.319605 1.405781 2.065858 20 O 5.070499 1.405782 2.065858 2.265429 3.319605 21 C 5.419580 2.288695 3.251736 2.288695 3.251736 22 H 6.293063 2.978607 3.830148 2.978607 3.830149 23 H 5.755919 3.014964 3.952774 3.014964 3.952773 11 12 13 14 15 11 H 0.000000 12 H 4.905034 0.000000 13 C 2.195702 3.518808 0.000000 14 H 2.455487 4.173807 1.108026 0.000000 15 H 2.584311 4.217291 1.113166 1.769287 0.000000 16 C 3.518808 2.195702 1.541457 2.192610 2.174762 17 H 4.173808 2.455487 2.192610 2.322359 2.896392 18 H 4.217290 2.584311 2.174762 2.896394 2.264383 19 O 3.003688 4.524770 2.936955 2.351833 3.932977 20 O 4.524779 3.003677 3.496349 3.309531 4.555746 21 C 4.180311 4.180301 3.349874 2.722412 4.348633 22 H 5.048562 5.048551 4.425629 3.722982 5.407835 23 H 4.285602 4.285594 3.032419 2.263361 3.864203 16 17 18 19 20 16 C 0.000000 17 H 1.108026 0.000000 18 H 1.113166 1.769287 0.000000 19 O 3.496346 3.309527 4.555744 0.000000 20 O 2.936953 2.351832 3.932974 2.334637 0.000000 21 C 3.349871 2.722409 4.348631 1.455798 1.455798 22 H 4.425626 3.722979 5.407833 2.080398 2.080398 23 H 3.032416 2.263356 3.864201 2.083297 2.083297 21 22 23 21 C 0.000000 22 H 1.098062 0.000000 23 H 1.096935 1.862597 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): 1.8570882 1.0647246 0.9960396 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 381.1211828126 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.258295616570E-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 0.000948123 0.001299722 0.000433054 2 6 0.016882714 0.005131968 0.009675122 3 6 0.016882492 -0.005131898 0.009674922 4 6 0.000948085 -0.001299731 0.000433025 5 1 -0.000441046 -0.000168592 -0.000502432 6 1 -0.000441046 0.000168590 -0.000502428 7 6 -0.015595292 -0.000913166 -0.013117544 8 1 -0.000025484 0.000111862 0.000220245 9 6 -0.015595109 0.000913198 -0.013117360 10 1 -0.000025494 -0.000111863 0.000220239 11 1 0.001720884 -0.000507861 0.001056333 12 1 0.001720883 0.000507862 0.001056337 13 6 0.002063836 -0.000178826 0.000757869 14 1 -0.000115710 0.000054246 -0.000993309 15 1 -0.000789920 0.000124832 0.000896494 16 6 0.002063891 0.000178835 0.000757943 17 1 -0.000115709 -0.000054235 -0.000993311 18 1 -0.000789921 -0.000124853 0.000896513 19 8 -0.003254290 -0.000221161 0.000891893 20 8 -0.003254302 0.000221096 0.000891815 21 6 -0.002431105 -0.000000023 0.001143719 22 1 -0.000222977 -0.000000004 0.000143139 23 1 -0.000133504 0.000000003 0.000077720 ------------------------------------------------------------------- Cartesian Forces: Max 0.016882714 RMS 0.004966928 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 = 0.000001450 at pt 34 Maximum DWI gradient std dev = 0.003089900 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.80343 # 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 2.041642 0.726774 -0.673504 2 6 0 1.241240 1.393224 0.186250 3 6 0 1.241250 -1.393224 0.186240 4 6 0 2.041647 -0.726763 -0.673509 5 1 0 2.587076 1.230190 -1.466439 6 1 0 2.587084 -1.230168 -1.466448 7 6 0 -0.722793 0.675061 -1.068538 8 1 0 -0.285373 1.447530 -1.664480 9 6 0 -0.722791 -0.675052 -1.068545 10 1 0 -0.285366 -1.447515 -1.664491 11 1 0 1.037506 -2.458121 0.083121 12 1 0 1.037490 2.458121 0.083140 13 6 0 0.729168 -0.770880 1.453290 14 1 0 -0.278926 -1.160565 1.698475 15 1 0 1.395510 -1.131119 2.269030 16 6 0 0.729164 0.770867 1.453296 17 1 0 -0.278931 1.160545 1.698487 18 1 0 1.395507 1.131103 2.269038 19 8 0 -1.688401 -1.167435 -0.173347 20 8 0 -1.688403 1.167433 -0.173336 21 6 0 -2.355291 -0.000004 0.385627 22 1 0 -3.397524 -0.000004 0.039813 23 1 0 -2.207084 -0.000009 1.472420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350546 0.000000 3 C 2.423670 2.786447 0.000000 4 C 1.453537 2.423670 1.350546 0.000000 5 H 1.086127 2.137577 3.380073 2.180801 0.000000 6 H 2.180801 3.380073 2.137577 1.086127 2.460358 7 C 2.792996 2.438786 3.116044 3.124625 3.379604 8 H 2.629928 2.399729 3.718282 3.335355 2.887459 9 C 3.124622 3.116038 2.438793 2.792999 3.839725 10 H 3.335350 3.718274 2.399731 2.629928 3.931953 11 H 3.424081 3.858108 1.089106 2.139717 4.290215 12 H 2.139718 1.089106 3.858109 3.424081 2.512017 13 C 2.913556 2.559483 1.501651 2.499564 3.997614 14 H 3.817508 3.334601 2.156832 3.346573 4.893502 15 H 3.539458 3.276290 2.104878 3.039660 4.577045 16 C 2.499564 1.501651 2.559483 2.913555 3.491084 17 H 3.346574 2.156832 3.334603 3.817509 4.270317 18 H 3.039658 2.104878 3.276288 3.539455 3.922173 19 O 4.213241 3.907567 2.960260 3.789143 5.069555 20 O 3.789141 2.960253 3.907573 4.213244 4.467189 21 C 4.580719 3.862107 3.862114 4.580721 5.419457 22 H 5.533674 4.845685 4.845691 5.533677 6.292663 23 H 4.815068 3.935260 3.935266 4.815070 5.756236 6 7 8 9 10 6 H 0.000000 7 C 3.839729 0.000000 8 H 3.931958 1.069201 0.000000 9 C 3.379609 1.350112 2.247627 0.000000 10 H 2.887461 2.247627 2.895045 1.069201 0.000000 11 H 2.512016 3.773831 4.478641 2.757593 2.413600 12 H 4.290215 2.757583 2.413594 3.773822 4.478633 13 C 3.491084 3.249393 3.958677 2.911532 3.347786 14 H 4.270316 3.350060 4.255780 2.844141 3.375192 15 H 3.922175 4.346131 4.994727 3.979272 4.289294 16 C 3.997614 2.911530 3.347788 3.249390 3.958672 17 H 4.893503 2.844141 3.375196 3.350058 4.255777 18 H 4.577042 3.979269 4.289294 4.346129 4.994722 19 O 4.467193 2.264631 3.321145 1.405781 2.066509 20 O 5.069559 1.405781 2.066509 2.264631 3.321145 21 C 5.419461 2.288091 3.253130 2.288091 3.253130 22 H 6.292667 2.972934 3.832160 2.972935 3.832161 23 H 5.756239 3.019157 3.953288 3.019157 3.953287 11 12 13 14 15 11 H 0.000000 12 H 4.916242 0.000000 13 C 2.195271 3.521196 0.000000 14 H 2.454794 4.175780 1.108253 0.000000 15 H 2.582112 4.217693 1.113201 1.769219 0.000000 16 C 3.521196 2.195271 1.541748 2.192439 2.174164 17 H 4.175782 2.454794 2.192439 2.321109 2.894995 18 H 4.217692 2.582112 2.174164 2.894997 2.262221 19 O 3.026915 4.543227 2.940721 2.343157 3.934086 20 O 4.543236 3.026904 3.499661 3.303011 4.556207 21 C 4.200585 4.200575 3.353810 2.716939 4.346853 22 H 5.070868 5.070858 4.429645 3.718026 5.405739 23 H 4.301143 4.301135 3.035817 2.261810 3.859104 16 17 18 19 20 16 C 0.000000 17 H 1.108253 0.000000 18 H 1.113201 1.769219 0.000000 19 O 3.499657 3.303007 4.556205 0.000000 20 O 2.940719 2.343157 3.934084 2.334868 0.000000 21 C 3.353807 2.716936 4.346851 1.456053 1.456053 22 H 4.429642 3.718023 5.405737 2.080729 2.080729 23 H 3.035815 2.261806 3.859103 2.083378 2.083378 21 22 23 21 C 0.000000 22 H 1.098107 0.000000 23 H 1.096852 1.862662 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): 1.8497771 1.0586173 0.9913312 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 380.6751473561 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.289341307192E-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=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001002428 0.000957288 0.000296157 2 6 0.015701869 0.004419558 0.009004069 3 6 0.015701675 -0.004419497 0.009003894 4 6 0.001002392 -0.000957297 0.000296129 5 1 -0.000355463 -0.000137110 -0.000414498 6 1 -0.000355462 0.000137107 -0.000414495 7 6 -0.014498913 -0.000619626 -0.012087980 8 1 -0.000213676 0.000074957 0.000024704 9 6 -0.014498770 0.000619660 -0.012087831 10 1 -0.000213684 -0.000074957 0.000024698 11 1 0.001798741 -0.000484787 0.001089005 12 1 0.001798743 0.000484789 0.001089011 13 6 0.002257604 -0.000166592 0.000959483 14 1 -0.000090784 0.000068674 -0.000980637 15 1 -0.000784634 0.000090118 0.000868377 16 6 0.002257659 0.000166600 0.000959552 17 1 -0.000090783 -0.000068663 -0.000980639 18 1 -0.000784635 -0.000090138 0.000868395 19 8 -0.003424784 -0.000085954 0.000587167 20 8 -0.003424805 0.000085893 0.000587085 21 6 -0.002431711 -0.000000021 0.001079017 22 1 -0.000230212 -0.000000004 0.000157283 23 1 -0.000122798 0.000000002 0.000072055 ------------------------------------------------------------------- Cartesian Forces: Max 0.015701869 RMS 0.004615564 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 = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002566854 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06111 # 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 2.042659 0.727634 -0.673254 2 6 0 1.256550 1.397340 0.195003 3 6 0 1.256560 -1.397340 0.194993 4 6 0 2.042664 -0.727622 -0.673259 5 1 0 2.583340 1.228771 -1.471076 6 1 0 2.583348 -1.228750 -1.471085 7 6 0 -0.736912 0.674438 -1.080218 8 1 0 -0.288578 1.448582 -1.665262 9 6 0 -0.736910 -0.674429 -1.080224 10 1 0 -0.288571 -1.448567 -1.665272 11 1 0 1.059290 -2.463825 0.096237 12 1 0 1.059273 2.463825 0.096256 13 6 0 0.731518 -0.771017 1.454318 14 1 0 -0.280196 -1.159768 1.686958 15 1 0 1.386486 -1.130369 2.279550 16 6 0 0.731514 0.771004 1.454324 17 1 0 -0.280201 1.159748 1.686970 18 1 0 1.386483 1.130353 2.279557 19 8 0 -1.691056 -1.167463 -0.173015 20 8 0 -1.691059 1.167462 -0.173005 21 6 0 -2.357738 -0.000004 0.386679 22 1 0 -3.400331 -0.000004 0.041787 23 1 0 -2.208465 -0.000009 1.473248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349201 0.000000 3 C 2.426380 2.794681 0.000000 4 C 1.455256 2.426380 1.349201 0.000000 5 H 1.086276 2.136494 3.381212 2.180898 0.000000 6 H 2.180898 3.381212 2.136494 1.086276 2.457521 7 C 2.809709 2.474402 3.145211 3.139654 3.388824 8 H 2.634106 2.418808 3.734604 3.339854 2.886856 9 C 3.139651 3.145205 2.474409 2.809712 3.846946 10 H 3.339848 3.734597 2.418810 2.634105 3.931123 11 H 3.427031 3.867462 1.089063 2.138586 4.291208 12 H 2.138586 1.089063 3.867463 3.427031 2.510909 13 C 2.914036 2.561895 1.501283 2.499514 3.998291 14 H 3.811633 3.335614 2.154999 3.339619 4.886526 15 H 3.549900 3.278953 2.105596 3.051533 4.589684 16 C 2.499514 1.501283 2.561895 2.914036 3.492389 17 H 3.339620 2.154999 3.335616 3.811634 4.263553 18 H 3.051531 2.105595 3.278951 3.549897 3.938198 19 O 4.216902 3.924543 2.979381 3.792673 5.069257 20 O 3.792671 2.979375 3.924549 4.216905 4.467576 21 C 4.584366 3.879741 3.879747 4.584368 5.419907 22 H 5.537768 4.864420 4.864427 5.537771 6.293088 23 H 4.817571 3.948775 3.948780 4.817573 5.756765 6 7 8 9 10 6 H 0.000000 7 C 3.846950 0.000000 8 H 3.931128 1.068915 0.000000 9 C 3.388828 1.348867 2.247320 0.000000 10 H 2.886858 2.247320 2.897149 1.068915 0.000000 11 H 2.510909 3.802510 4.497395 2.795055 2.439343 12 H 4.291208 2.795045 2.439337 3.802501 4.497386 13 C 3.492389 3.266419 3.962195 2.930786 3.351343 14 H 4.263553 3.351144 4.247463 2.846302 3.364658 15 H 3.938200 4.365110 5.001836 4.000596 4.297521 16 C 3.998290 2.930785 3.351345 3.266416 3.962190 17 H 4.886527 2.846303 3.364663 3.351142 4.247459 18 H 4.589681 4.000594 4.297522 4.365107 5.001831 19 O 4.467580 2.264069 3.322264 1.405882 2.067078 20 O 5.069260 1.405882 2.067078 2.264069 3.322265 21 C 5.419911 2.287736 3.254272 2.287736 3.254272 22 H 6.293092 2.967754 3.833461 2.967754 3.833462 23 H 5.756768 3.023332 3.954064 3.023332 3.954064 11 12 13 14 15 11 H 0.000000 12 H 4.927650 0.000000 13 C 2.194862 3.523628 0.000000 14 H 2.454624 4.177911 1.108518 0.000000 15 H 2.579150 4.218065 1.113160 1.769140 0.000000 16 C 3.523628 2.194862 1.542020 2.192157 2.173753 17 H 4.177912 2.454624 2.192157 2.319516 2.893723 18 H 4.218063 2.579151 2.173753 2.893725 2.260721 19 O 3.052451 4.563231 2.945208 2.334543 3.935444 20 O 4.563240 3.052440 3.503535 3.296361 4.557009 21 C 4.222659 4.222649 3.358245 2.711449 4.345100 22 H 5.095252 5.095242 4.434171 3.713069 5.403603 23 H 4.317959 4.317951 3.039458 2.260295 3.853765 16 17 18 19 20 16 C 0.000000 17 H 1.108518 0.000000 18 H 1.113160 1.769140 0.000000 19 O 3.503532 3.296358 4.557007 0.000000 20 O 2.945206 2.334542 3.935442 2.334925 0.000000 21 C 3.358243 2.711446 4.345098 1.456257 1.456257 22 H 4.434169 3.713067 5.403601 2.081038 2.081038 23 H 3.039456 2.260291 3.853764 2.083469 2.083469 21 22 23 21 C 0.000000 22 H 1.098158 0.000000 23 H 1.096774 1.862693 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): 1.8425936 1.0523064 0.9865311 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 380.2176404240 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.318258058854E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 0.001019161 0.000703335 0.000189040 2 6 0.014494614 0.003716800 0.008299129 3 6 0.014494449 -0.003716749 0.008298980 4 6 0.001019128 -0.000703344 0.000189012 5 1 -0.000278877 -0.000108291 -0.000336507 6 1 -0.000278877 0.000108289 -0.000336505 7 6 -0.013358971 -0.000422307 -0.010981003 8 1 -0.000351510 0.000048413 -0.000122462 9 6 -0.013358862 0.000422339 -0.010980885 10 1 -0.000351516 -0.000048412 -0.000122467 11 1 0.001817649 -0.000443756 0.001090597 12 1 0.001817654 0.000443760 0.001090604 13 6 0.002383036 -0.000145140 0.001104672 14 1 -0.000060595 0.000077690 -0.000944379 15 1 -0.000756260 0.000058704 0.000817869 16 6 0.002383089 0.000145148 0.001104738 17 1 -0.000060592 -0.000077679 -0.000944380 18 1 -0.000756260 -0.000058723 0.000817884 19 8 -0.003539702 0.000027119 0.000267240 20 8 -0.003539732 -0.000027174 0.000267158 21 6 -0.002396833 -0.000000019 0.000997346 22 1 -0.000233791 -0.000000004 0.000169868 23 1 -0.000106400 0.000000002 0.000064451 ------------------------------------------------------------------- Cartesian Forces: Max 0.014494614 RMS 0.004251821 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 = 0.000000454 at pt 34 Maximum DWI gradient std dev = 0.002305634 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31879 # 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 2.043775 0.728311 -0.673096 2 6 0 1.271793 1.401049 0.203708 3 6 0 1.271802 -1.401048 0.203697 4 6 0 2.043780 -0.728299 -0.673101 5 1 0 2.580208 1.227576 -1.475135 6 1 0 2.580216 -1.227555 -1.475144 7 6 0 -0.750932 0.673970 -1.091639 8 1 0 -0.293609 1.449314 -1.667648 9 6 0 -0.750930 -0.673961 -1.091645 10 1 0 -0.293603 -1.449299 -1.667659 11 1 0 1.082771 -2.469477 0.110277 12 1 0 1.082755 2.469477 0.110296 13 6 0 0.734169 -0.771136 1.455560 14 1 0 -0.281194 -1.158837 1.675089 15 1 0 1.377226 -1.129936 2.290211 16 6 0 0.734165 0.771123 1.455566 17 1 0 -0.281199 1.158817 1.675101 18 1 0 1.377222 1.129919 2.290219 19 8 0 -1.694008 -1.167413 -0.172919 20 8 0 -1.694011 1.167411 -0.172908 21 6 0 -2.360334 -0.000004 0.387723 22 1 0 -3.403395 -0.000004 0.044076 23 1 0 -2.209719 -0.000009 1.474036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348079 0.000000 3 C 2.428762 2.802097 0.000000 4 C 1.456611 2.428761 1.348079 0.000000 5 H 1.086412 2.135546 3.382317 2.180931 0.000000 6 H 2.180931 3.382317 2.135546 1.086413 2.455131 7 C 2.826397 2.509578 3.174122 3.154670 3.398535 8 H 2.640520 2.440243 3.751935 3.345820 2.888781 9 C 3.154667 3.174115 2.509584 2.826399 3.854787 10 H 3.345815 3.751927 2.440245 2.640519 3.932113 11 H 3.429731 3.876265 1.089036 2.137503 4.292324 12 H 2.137503 1.089036 3.876265 3.429731 2.509636 13 C 2.914547 2.564090 1.500999 2.499623 3.998960 14 H 3.805362 3.336127 2.153011 3.332396 4.879190 15 H 3.560697 3.281843 2.106693 3.063793 4.602484 16 C 2.499623 1.500999 2.564090 2.914547 3.493599 17 H 3.332397 2.153011 3.336128 3.805363 4.256332 18 H 3.063791 2.106693 3.281841 3.560694 3.954062 19 O 4.220779 3.941423 2.998742 3.796586 5.069582 20 O 3.796583 2.998736 3.941429 4.220781 4.468598 21 C 4.588241 3.897326 3.897332 4.588243 5.420899 22 H 5.542242 4.883217 4.883224 5.542244 6.294320 23 H 4.820045 3.962022 3.962027 4.820047 5.757427 6 7 8 9 10 6 H 0.000000 7 C 3.854791 0.000000 8 H 3.932119 1.068686 0.000000 9 C 3.398540 1.347930 2.247047 0.000000 10 H 2.888783 2.247047 2.898614 1.068686 0.000000 11 H 2.509636 3.832535 4.518005 2.833894 2.469053 12 H 4.292325 2.833884 2.469047 3.832526 4.517996 13 C 3.493599 3.283607 3.967512 2.950121 3.357188 14 H 4.256331 3.351808 4.239870 2.847906 3.355366 15 H 3.954063 4.384067 5.010875 4.021680 4.307946 16 C 3.998960 2.950119 3.357191 3.283604 3.967507 17 H 4.879192 2.847907 3.355370 3.351806 4.239866 18 H 4.602482 4.021678 4.307946 4.384064 5.010870 19 O 4.468602 2.263654 3.323040 1.406041 2.067569 20 O 5.069586 1.406041 2.067569 2.263654 3.323040 21 C 5.420903 2.287559 3.255215 2.287559 3.255215 22 H 6.294324 2.963048 3.834226 2.963048 3.834227 23 H 5.757431 3.027374 3.955021 3.027374 3.955021 11 12 13 14 15 11 H 0.000000 12 H 4.938954 0.000000 13 C 2.194464 3.526020 0.000000 14 H 2.454957 4.180143 1.108813 0.000000 15 H 2.575498 4.218355 1.113060 1.769058 0.000000 16 C 3.526020 2.194464 1.542259 2.191778 2.173519 17 H 4.180144 2.454957 2.191778 2.317654 2.892598 18 H 4.218353 2.575498 2.173519 2.892600 2.259855 19 O 3.079947 4.584495 2.950427 2.326209 3.937117 20 O 4.584503 3.079936 3.507981 3.289768 4.558208 21 C 4.246203 4.246193 3.363163 2.706109 4.343450 22 H 5.121364 5.121353 4.439185 3.708266 5.401500 23 H 4.335735 4.335727 3.043263 2.258874 3.848252 16 17 18 19 20 16 C 0.000000 17 H 1.108813 0.000000 18 H 1.113060 1.769058 0.000000 19 O 3.507978 3.289765 4.558206 0.000000 20 O 2.950425 2.326209 3.937115 2.334824 0.000000 21 C 3.363160 2.706105 4.343448 1.456418 1.456417 22 H 4.439183 3.708263 5.401498 2.081330 2.081330 23 H 3.043261 2.258870 3.848251 2.083566 2.083566 21 22 23 21 C 0.000000 22 H 1.098213 0.000000 23 H 1.096704 1.862700 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): 1.8356007 1.0458152 0.9816468 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 379.7520050168 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.344986485553E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 0.001016025 0.000517294 0.000108548 2 6 0.013307941 0.003063323 0.007598321 3 6 0.013307801 -0.003063281 0.007598196 4 6 0.001015994 -0.000517302 0.000108520 5 1 -0.000213937 -0.000083225 -0.000270676 6 1 -0.000213937 0.000083223 -0.000270675 7 6 -0.012223942 -0.000289985 -0.009865294 8 1 -0.000444764 0.000030349 -0.000225246 9 6 -0.012223862 0.000290015 -0.009865206 10 1 -0.000444770 -0.000030348 -0.000225250 11 1 0.001788443 -0.000391147 0.001066665 12 1 0.001788450 0.000391151 0.001066672 13 6 0.002453978 -0.000119934 0.001200282 14 1 -0.000027748 0.000081599 -0.000890736 15 1 -0.000710553 0.000033394 0.000754004 16 6 0.002454029 0.000119940 0.001200342 17 1 -0.000027746 -0.000081588 -0.000890737 18 1 -0.000710552 -0.000033412 0.000754017 19 8 -0.003617128 0.000110412 -0.000046944 20 8 -0.003617164 -0.000110460 -0.000047026 21 6 -0.002335902 -0.000000017 0.000905822 22 1 -0.000234400 -0.000000004 0.000180802 23 1 -0.000086257 0.000000002 0.000055599 ------------------------------------------------------------------- Cartesian Forces: Max 0.013307941 RMS 0.003892998 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 = 0.000000204 at pt 34 Maximum DWI gradient std dev = 0.002253051 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57649 # 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 2.044987 0.728848 -0.673014 2 6 0 1.286989 1.404344 0.212366 3 6 0 1.286998 -1.404344 0.212356 4 6 0 2.044992 -0.728836 -0.673019 5 1 0 2.577622 1.226591 -1.478688 6 1 0 2.577630 -1.226569 -1.478697 7 6 0 -0.764852 0.673612 -1.102764 8 1 0 -0.300192 1.449809 -1.671369 9 6 0 -0.764850 -0.673604 -1.102769 10 1 0 -0.300185 -1.449794 -1.671380 11 1 0 1.107630 -2.474943 0.125071 12 1 0 1.107614 2.474943 0.125090 13 6 0 0.737116 -0.771234 1.456999 14 1 0 -0.281843 -1.157812 1.663017 15 1 0 1.367894 -1.129780 2.300886 16 6 0 0.737112 0.771221 1.457006 17 1 0 -0.281848 1.157792 1.663029 18 1 0 1.367890 1.129763 2.300894 19 8 0 -1.697279 -1.167297 -0.173086 20 8 0 -1.697282 1.167296 -0.173076 21 6 0 -2.363076 -0.000004 0.388748 22 1 0 -3.406724 -0.000004 0.046711 23 1 0 -2.210782 -0.000009 1.474764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347128 0.000000 3 C 2.430830 2.808688 0.000000 4 C 1.457683 2.430829 1.347128 0.000000 5 H 1.086535 2.134712 3.383364 2.180938 0.000000 6 H 2.180937 3.383364 2.134712 1.086535 2.453160 7 C 2.843050 2.544324 3.202738 3.169663 3.408700 8 H 2.648842 2.463670 3.770117 3.353071 2.892881 9 C 3.169660 3.202732 2.544330 2.843053 3.863181 10 H 3.353066 3.770110 2.463671 2.648842 3.934709 11 H 3.432179 3.884412 1.089024 2.136466 4.293515 12 H 2.136466 1.089024 3.884413 3.432179 2.508268 13 C 2.915086 2.566050 1.500779 2.499863 3.999628 14 H 3.798771 3.336205 2.150920 3.324943 4.871573 15 H 3.571699 3.284851 2.108053 3.076253 4.615312 16 C 2.499863 1.500779 2.566050 2.915086 3.494730 17 H 3.324944 2.150920 3.336206 3.798772 4.248727 18 H 3.076251 2.108053 3.284849 3.571696 3.969643 19 O 4.224908 3.958253 3.018388 3.800891 5.070510 20 O 3.800889 3.018382 3.958259 4.224911 4.470228 21 C 4.592340 3.914879 3.914885 4.592342 5.422393 22 H 5.547106 4.902099 4.902105 5.547109 6.296330 23 H 4.822422 3.974953 3.974959 4.822424 5.758145 6 7 8 9 10 6 H 0.000000 7 C 3.863186 0.000000 8 H 3.934715 1.068505 0.000000 9 C 3.408704 1.347216 2.246797 0.000000 10 H 2.892884 2.246797 2.899603 1.068505 0.000000 11 H 2.508268 3.863570 4.540137 2.873778 2.502022 12 H 4.293515 2.873769 2.502016 3.863561 4.540128 13 C 3.494730 3.300890 3.974384 2.969487 3.364996 14 H 4.248727 3.352157 4.232984 2.849092 3.347207 15 H 3.969645 4.402915 5.021514 4.042470 4.320162 16 C 3.999628 2.969486 3.364998 3.300887 3.974380 17 H 4.871574 2.849093 3.347211 3.352154 4.232981 18 H 4.615309 4.042468 4.320162 4.402912 5.021509 19 O 4.470233 2.263331 3.323545 1.406225 2.067984 20 O 5.070514 1.406225 2.067984 2.263331 3.323545 21 C 5.422397 2.287507 3.256000 2.287507 3.256000 22 H 6.296335 2.958807 3.834620 2.958807 3.834621 23 H 5.758148 3.031193 3.956069 3.031192 3.956069 11 12 13 14 15 11 H 0.000000 12 H 4.949886 0.000000 13 C 2.194069 3.528302 0.000000 14 H 2.455758 4.182429 1.109127 0.000000 15 H 2.571259 4.218514 1.112915 1.768981 0.000000 16 C 3.528302 2.194069 1.542455 2.191319 2.173436 17 H 4.182431 2.455758 2.191319 2.315604 2.891625 18 H 4.218513 2.571259 2.173436 2.891627 2.259543 19 O 3.109076 4.606761 2.956404 2.318367 3.939192 20 O 4.606770 3.109065 3.513024 3.283417 4.559863 21 C 4.270907 4.270898 3.368552 2.701075 4.341981 22 H 5.148870 5.148860 4.444673 3.703761 5.399507 23 H 4.354174 4.354166 3.047163 2.257598 3.842626 16 17 18 19 20 16 C 0.000000 17 H 1.109127 0.000000 18 H 1.112915 1.768981 0.000000 19 O 3.513021 3.283414 4.559861 0.000000 20 O 2.956403 2.318367 3.939190 2.334593 0.000000 21 C 3.368550 2.701072 4.341979 1.456543 1.456543 22 H 4.444671 3.703758 5.399505 2.081607 2.081607 23 H 3.047161 2.257594 3.842625 2.083665 2.083665 21 22 23 21 C 0.000000 22 H 1.098268 0.000000 23 H 1.096642 1.862690 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): 1.8288395 1.0391591 0.9766773 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 379.2804113784 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.369542567377E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-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 0.001004329 0.000381962 0.000053204 2 6 0.012166960 0.002479413 0.006920640 3 6 0.012166841 -0.002479377 0.006920535 4 6 0.001004301 -0.000381969 0.000053177 5 1 -0.000161165 -0.000062351 -0.000216941 6 1 -0.000161166 0.000062349 -0.000216941 7 6 -0.011122184 -0.000200745 -0.008783839 8 1 -0.000501318 0.000018546 -0.000290849 9 6 -0.011122127 0.000200772 -0.008783777 10 1 -0.000501323 -0.000018545 -0.000290853 11 1 0.001722188 -0.000332698 0.001022695 12 1 0.001722196 0.000332702 0.001022702 13 6 0.002484220 -0.000095068 0.001254887 14 1 0.000005517 0.000081272 -0.000825338 15 1 -0.000652816 0.000014888 0.000683686 16 6 0.002484268 0.000095074 0.001254940 17 1 0.000005520 -0.000081261 -0.000825338 18 1 -0.000652814 -0.000014904 0.000683697 19 8 -0.003668957 0.000162807 -0.000341255 20 8 -0.003668997 -0.000162848 -0.000341337 21 6 -0.002256684 -0.000000016 0.000810185 22 1 -0.000232609 -0.000000004 0.000190044 23 1 -0.000064180 0.000000002 0.000046075 ------------------------------------------------------------------- Cartesian Forces: Max 0.012166960 RMS 0.003548956 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 = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002352891 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.83419 # 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 2.046303 0.729273 -0.672988 2 6 0 1.302157 1.407235 0.220980 3 6 0 1.302166 -1.407235 0.220969 4 6 0 2.046308 -0.729261 -0.672993 5 1 0 2.575513 1.225795 -1.481812 6 1 0 2.575521 -1.225774 -1.481821 7 6 0 -0.778672 0.673336 -1.113564 8 1 0 -0.308078 1.450132 -1.676177 9 6 0 -0.778669 -0.673327 -1.113569 10 1 0 -0.308072 -1.450117 -1.676188 11 1 0 1.133568 -2.480114 0.140452 12 1 0 1.133552 2.480113 0.140471 13 6 0 0.740363 -0.771308 1.458623 14 1 0 -0.282072 -1.156731 1.650880 15 1 0 1.358647 -1.129850 2.311477 16 6 0 0.740359 0.771295 1.458630 17 1 0 -0.282077 1.156711 1.650892 18 1 0 1.358644 1.129833 2.311485 19 8 0 -1.700899 -1.167133 -0.173545 20 8 0 -1.700902 1.167131 -0.173535 21 6 0 -2.365965 -0.000004 0.389746 22 1 0 -3.410327 -0.000004 0.049724 23 1 0 -2.211597 -0.000009 1.475415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346315 0.000000 3 C 2.432605 2.814470 0.000000 4 C 1.458534 2.432605 1.346315 0.000000 5 H 1.086643 2.133976 3.384335 2.180938 0.000000 6 H 2.180938 3.384335 2.133976 1.086643 2.451569 7 C 2.859671 2.578655 3.231043 3.184634 3.419265 8 H 2.658785 2.488755 3.789010 3.361438 2.898828 9 C 3.184630 3.231037 2.578660 2.859673 3.872055 10 H 3.361434 3.789003 2.488757 2.658785 3.938699 11 H 3.434375 3.891836 1.089025 2.135479 4.294730 12 H 2.135479 1.089025 3.891836 3.434375 2.506864 13 C 2.915646 2.567767 1.500604 2.500209 4.000294 14 H 3.791926 3.335913 2.148769 3.317299 4.863741 15 H 3.582769 3.287882 2.109587 3.088755 4.628052 16 C 2.500209 1.500604 2.567767 2.915645 3.495791 17 H 3.317299 2.148769 3.335915 3.791927 4.240805 18 H 3.088754 2.109586 3.287881 3.582767 3.984856 19 O 4.229341 3.975093 3.038369 3.805619 5.072018 20 O 3.805617 3.038363 3.975099 4.229343 4.472444 21 C 4.596668 3.932419 3.932425 4.596670 5.424345 22 H 5.552384 4.921093 4.921099 5.552387 6.299085 23 H 4.824645 3.987531 3.987536 4.824647 5.758837 6 7 8 9 10 6 H 0.000000 7 C 3.872059 0.000000 8 H 3.938705 1.068365 0.000000 9 C 3.419269 1.346664 2.246567 0.000000 10 H 2.898831 2.246567 2.900249 1.068365 0.000000 11 H 2.506864 3.895313 4.563477 2.914395 2.537598 12 H 4.294730 2.914386 2.537592 3.895305 4.563468 13 C 3.495791 3.318224 3.982587 2.988852 3.374469 14 H 4.240804 3.352299 4.226787 2.849995 3.340080 15 H 3.984858 4.421596 5.033455 4.062940 4.333820 16 C 4.000294 2.988851 3.374471 3.318221 3.982583 17 H 4.863743 2.849996 3.340085 3.352297 4.226783 18 H 4.628049 4.062938 4.333821 4.421594 5.033450 19 O 4.472448 2.263065 3.323843 1.406413 2.068328 20 O 5.072021 1.406413 2.068328 2.263066 3.323843 21 C 5.424348 2.287537 3.256659 2.287537 3.256660 22 H 6.299089 2.955036 3.834786 2.955036 3.834786 23 H 5.758840 3.034712 3.957123 3.034712 3.957123 11 12 13 14 15 11 H 0.000000 12 H 4.960227 0.000000 13 C 2.193673 3.530420 0.000000 14 H 2.456985 4.184730 1.109453 0.000000 15 H 2.566558 4.218503 1.112738 1.768917 0.000000 16 C 3.530420 2.193673 1.542604 2.190801 2.173472 17 H 4.184731 2.456984 2.190801 2.313442 2.890797 18 H 4.218502 2.566559 2.173472 2.890799 2.259682 19 O 3.139541 4.629808 2.963176 2.311213 3.941770 20 O 4.629817 3.139530 3.518702 3.277484 4.562044 21 C 4.296489 4.296480 3.374416 2.696495 4.340776 22 H 5.177467 5.177457 4.450633 3.699689 5.397703 23 H 4.373005 4.372997 3.051107 2.256515 3.836950 16 17 18 19 20 16 C 0.000000 17 H 1.109453 0.000000 18 H 1.112738 1.768917 0.000000 19 O 3.518699 3.277481 4.562042 0.000000 20 O 2.963174 2.311214 3.941768 2.334264 0.000000 21 C 3.374413 2.696492 4.340774 1.456640 1.456640 22 H 4.450631 3.699687 5.397701 2.081870 2.081871 23 H 3.051104 2.256511 3.836948 2.083761 2.083761 21 22 23 21 C 0.000000 22 H 1.098320 0.000000 23 H 1.096589 1.862672 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): 1.8223348 1.0323470 0.9716157 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 378.8041107284 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.391989161365E-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 0.000990914 0.000283899 0.000021782 2 6 0.011083499 0.001972896 0.006274474 3 6 0.011083397 -0.001972867 0.006274386 4 6 0.000990888 -0.000283906 0.000021757 5 1 -0.000119610 -0.000045621 -0.000173966 6 1 -0.000119611 0.000045620 -0.000173967 7 6 -0.010070400 -0.000140001 -0.007762163 8 1 -0.000529137 0.000011026 -0.000327226 9 6 -0.010070360 0.000140024 -0.007762119 10 1 -0.000529142 -0.000011025 -0.000327230 11 1 0.001629099 -0.000273140 0.000963816 12 1 0.001629108 0.000273144 0.000963823 13 6 0.002485739 -0.000073122 0.001276874 14 1 0.000037434 0.000077869 -0.000752968 15 1 -0.000587606 0.000002527 0.000611802 16 6 0.002485783 0.000073128 0.001276921 17 1 0.000037438 -0.000077858 -0.000752967 18 1 -0.000587603 -0.000002542 0.000611812 19 8 -0.003701825 0.000187552 -0.000606810 20 8 -0.003701869 -0.000187585 -0.000606886 21 6 -0.002165542 -0.000000015 0.000714937 22 1 -0.000228882 -0.000000004 0.000197573 23 1 -0.000041712 0.000000002 0.000036345 ------------------------------------------------------------------- Cartesian Forces: Max 0.011083499 RMS 0.003224923 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002550824 at pt 72 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.09189 # 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 2.047737 0.729612 -0.672995 2 6 0 1.317309 1.409739 0.229547 3 6 0 1.317318 -1.409739 0.229536 4 6 0 2.047741 -0.729600 -0.673000 5 1 0 2.573814 1.225167 -1.484577 6 1 0 2.573822 -1.225145 -1.484586 7 6 0 -0.792387 0.673120 -1.124020 8 1 0 -0.317055 1.450331 -1.681853 9 6 0 -0.792385 -0.673111 -1.124026 10 1 0 -0.317049 -1.450316 -1.681864 11 1 0 1.160308 -2.484904 0.156256 12 1 0 1.160292 2.484904 0.156275 13 6 0 0.743920 -0.771360 1.460420 14 1 0 -0.281818 -1.155626 1.638805 15 1 0 1.349633 -1.130093 2.321912 16 6 0 0.743917 0.771348 1.460427 17 1 0 -0.281823 1.155606 1.638817 18 1 0 1.349629 1.130076 2.321920 19 8 0 -1.704902 -1.166938 -0.174318 20 8 0 -1.704905 1.166936 -0.174307 21 6 0 -2.369003 -0.000004 0.390708 22 1 0 -3.414215 -0.000004 0.053147 23 1 0 -2.212114 -0.000009 1.475970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345615 0.000000 3 C 2.434111 2.819478 0.000000 4 C 1.459212 2.434111 1.345615 0.000000 5 H 1.086737 2.133329 3.385217 2.180945 0.000000 6 H 2.180945 3.385217 2.133329 1.086737 2.450312 7 C 2.876268 2.612579 3.259029 3.199589 3.430170 8 H 2.670107 2.515203 3.808489 3.370779 2.906328 9 C 3.199586 3.259023 2.612585 2.876271 3.881334 10 H 3.370774 3.808482 2.515204 2.670107 3.943884 11 H 3.436320 3.898495 1.089037 2.134548 4.295923 12 H 2.134548 1.089037 3.898495 3.436320 2.505469 13 C 2.916216 2.569245 1.500462 2.500635 4.000955 14 H 3.784887 3.335313 2.146590 3.309500 4.855751 15 H 3.593789 3.290863 2.111227 3.101169 4.640606 16 C 2.500635 1.500462 2.569245 2.916216 3.496787 17 H 3.309501 2.146590 3.335314 3.784888 4.232622 18 H 3.101167 2.111227 3.290862 3.593786 3.999635 19 O 4.234133 3.992008 3.058736 3.810811 5.074087 20 O 3.810809 3.058731 3.992014 4.234135 4.475225 21 C 4.601238 3.949968 3.949974 4.601241 5.426710 22 H 5.558106 4.940224 4.940230 5.558108 6.302549 23 H 4.826668 3.999723 3.999728 4.826670 5.759427 6 7 8 9 10 6 H 0.000000 7 C 3.881338 0.000000 8 H 3.943889 1.068258 0.000000 9 C 3.430174 1.346231 2.246356 0.000000 10 H 2.906331 2.246356 2.900648 1.068258 0.000000 11 H 2.505469 3.927498 4.587736 2.955457 2.575197 12 H 4.295923 2.955448 2.575191 3.927490 4.587728 13 C 3.496787 3.335581 3.991925 3.008197 3.385349 14 H 4.232622 3.352342 4.221259 2.850743 3.333906 15 H 3.999637 4.440076 5.046441 4.083082 4.348631 16 C 4.000954 3.008196 3.385351 3.335578 3.991920 17 H 4.855753 2.850744 3.333910 3.352340 4.221255 18 H 4.640603 4.083080 4.348631 4.440073 5.046437 19 O 4.475229 2.262837 3.323985 1.406591 2.068607 20 O 5.074090 1.406591 2.068607 2.262837 3.323986 21 C 5.426713 2.287622 3.257218 2.287622 3.257218 22 H 6.302554 2.951745 3.834853 2.951745 3.834854 23 H 5.759430 3.037874 3.958103 3.037873 3.958102 11 12 13 14 15 11 H 0.000000 12 H 4.969807 0.000000 13 C 2.193275 3.532339 0.000000 14 H 2.458589 4.187007 1.109784 0.000000 15 H 2.561527 4.218297 1.112539 1.768875 0.000000 16 C 3.532339 2.193275 1.542708 2.190246 2.173597 17 H 4.187009 2.458589 2.190246 2.311232 2.890102 18 H 4.218296 2.561527 2.173597 2.890103 2.260169 19 O 3.171079 4.653448 2.970788 2.304932 3.944959 20 O 4.653456 3.171069 3.525064 3.272132 4.564828 21 C 4.322700 4.322690 3.380765 2.692499 4.339920 22 H 5.206882 5.206872 4.457073 3.696172 5.396169 23 H 4.391990 4.391982 3.055055 2.255661 3.831285 16 17 18 19 20 16 C 0.000000 17 H 1.109784 0.000000 18 H 1.112539 1.768875 0.000000 19 O 3.525061 3.272128 4.564826 0.000000 20 O 2.970787 2.304932 3.944957 2.333874 0.000000 21 C 3.380762 2.692496 4.339918 1.456715 1.456715 22 H 4.457071 3.696169 5.396168 2.082120 2.082120 23 H 3.055053 2.255657 3.831284 2.083851 2.083851 21 22 23 21 C 0.000000 22 H 1.098369 0.000000 23 H 1.096544 1.862652 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): 1.8161006 1.0253831 0.9664510 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 378.3236763375 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.412418615410E-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 0.000979719 0.000213061 0.000012394 2 6 0.010061769 0.001543976 0.005662753 3 6 0.010061681 -0.001543952 0.005662679 4 6 0.000979696 -0.000213067 0.000012370 5 1 -0.000087455 -0.000032668 -0.000139826 6 1 -0.000087456 0.000032667 -0.000139827 7 6 -0.009078383 -0.000098246 -0.006814331 8 1 -0.000535309 0.000006279 -0.000341699 9 6 -0.009078357 0.000098266 -0.006814301 10 1 -0.000535313 -0.000006278 -0.000341702 11 1 0.001517991 -0.000216059 0.000894617 12 1 0.001518000 0.000216063 0.000894623 13 6 0.002467760 -0.000055308 0.001273587 14 1 0.000066719 0.000072580 -0.000677443 15 1 -0.000518623 -0.000004987 0.000541616 16 6 0.002467801 0.000055313 0.001273629 17 1 0.000066722 -0.000072571 -0.000677442 18 1 -0.000518620 0.000004974 0.000541624 19 8 -0.003718531 0.000190230 -0.000838401 20 8 -0.003718577 -0.000190258 -0.000838473 21 6 -0.002067563 -0.000000013 0.000623433 22 1 -0.000223589 -0.000000004 0.000203358 23 1 -0.000020085 0.000000002 0.000026761 ------------------------------------------------------------------- Cartesian Forces: Max 0.010061769 RMS 0.002923315 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 = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002804648 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.34960 # 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 2.049308 0.729881 -0.673009 2 6 0 1.332450 1.411879 0.238062 3 6 0 1.332459 -1.411879 0.238051 4 6 0 2.049313 -0.729870 -0.673014 5 1 0 2.572467 1.224680 -1.487041 6 1 0 2.572476 -1.224659 -1.487050 7 6 0 -0.805996 0.672949 -1.134119 8 1 0 -0.326939 1.450441 -1.688207 9 6 0 -0.805994 -0.672940 -1.134124 10 1 0 -0.326933 -1.450426 -1.688218 11 1 0 1.187595 -2.489254 0.172324 12 1 0 1.187579 2.489254 0.172343 13 6 0 0.747807 -0.771392 1.462382 14 1 0 -0.281028 -1.154519 1.626906 15 1 0 1.340988 -1.130465 2.332136 16 6 0 0.747803 0.771379 1.462389 17 1 0 -0.281033 1.154500 1.626918 18 1 0 1.340985 1.130447 2.332144 19 8 0 -1.709328 -1.166729 -0.175424 20 8 0 -1.709331 1.166727 -0.175413 21 6 0 -2.372197 -0.000004 0.391629 22 1 0 -3.418401 -0.000004 0.057012 23 1 0 -2.212292 -0.000009 1.476415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345011 0.000000 3 C 2.435372 2.823757 0.000000 4 C 1.459751 2.435372 1.345011 0.000000 5 H 1.086817 2.132760 3.386002 2.180962 0.000000 6 H 2.180962 3.386001 2.132760 1.086817 2.449340 7 C 2.892858 2.646101 3.286692 3.214546 3.441363 8 H 2.682608 2.542749 3.828439 3.380968 2.915132 9 C 3.214543 3.286686 2.646106 2.892860 3.890953 10 H 3.380964 3.828433 2.542751 2.682608 3.950088 11 H 3.438019 3.904375 1.089057 2.133680 4.297054 12 H 2.133680 1.089057 3.904375 3.438019 2.504120 13 C 2.916783 2.570495 1.500343 2.501112 4.001599 14 H 3.777703 3.334457 2.144410 3.301583 4.847648 15 H 3.604650 3.293741 2.112927 3.113379 4.652888 16 C 2.501112 1.500343 2.570495 2.916783 3.497716 17 H 3.301584 2.144410 3.334458 3.777704 4.224231 18 H 3.113377 2.112926 3.293740 3.604648 4.013926 19 O 4.239348 4.009065 3.079534 3.816520 5.076707 20 O 3.816518 3.079529 4.009070 4.239350 4.478563 21 C 4.606072 3.967545 3.967550 4.606074 5.429453 22 H 5.564306 4.959514 4.959519 5.564309 6.306699 23 H 4.828457 4.011501 4.011506 4.828459 5.759849 6 7 8 9 10 6 H 0.000000 7 C 3.890957 0.000000 8 H 3.950093 1.068178 0.000000 9 C 3.441367 1.345889 2.246163 0.000000 10 H 2.915135 2.246163 2.900867 1.068178 0.000000 11 H 2.504120 3.959890 4.612656 2.996699 2.614302 12 H 4.297054 2.996690 2.614297 3.959882 4.612648 13 C 3.497716 3.352945 4.002229 3.027513 3.397416 14 H 4.224231 3.352386 4.216385 2.851455 3.328620 15 H 4.013928 4.458337 5.060258 4.102904 4.364354 16 C 4.001599 3.027513 3.397418 3.352943 4.002225 17 H 4.847650 2.851456 3.328625 3.352384 4.216382 18 H 4.652885 4.102903 4.364355 4.458334 5.060254 19 O 4.478567 2.262635 3.324017 1.406751 2.068827 20 O 5.076710 1.406751 2.068827 2.262635 3.324017 21 C 5.429457 2.287741 3.257697 2.287741 3.257697 22 H 6.306703 2.948952 3.834933 2.948952 3.834934 23 H 5.759852 3.040629 3.958938 3.040629 3.958938 11 12 13 14 15 11 H 0.000000 12 H 4.978509 0.000000 13 C 2.192878 3.534037 0.000000 14 H 2.460524 4.189230 1.110115 0.000000 15 H 2.556291 4.217891 1.112326 1.768860 0.000000 16 C 3.534037 2.192878 1.542772 2.189668 2.173785 17 H 4.189232 2.460524 2.189668 2.309020 2.889524 18 H 4.217890 2.556292 2.173785 2.889526 2.260912 19 O 3.203462 4.677523 2.979297 2.299692 3.948873 20 O 4.677532 3.203452 3.532167 3.267505 4.568298 21 C 4.349320 4.349311 3.387621 2.689201 4.339499 22 H 5.236875 5.236866 4.464011 3.693316 5.394990 23 H 4.410921 4.410913 3.058989 2.255066 3.825701 16 17 18 19 20 16 C 0.000000 17 H 1.110115 0.000000 18 H 1.112326 1.768860 0.000000 19 O 3.532165 3.267501 4.568296 0.000000 20 O 2.979296 2.299692 3.948872 2.333455 0.000000 21 C 3.387619 2.689198 4.339498 1.456774 1.456774 22 H 4.464009 3.693313 5.394989 2.082355 2.082355 23 H 3.058986 2.255062 3.825700 2.083933 2.083933 21 22 23 21 C 0.000000 22 H 1.098413 0.000000 23 H 1.096508 1.862634 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): 1.8101444 1.0182690 0.9611696 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 377.8392032031 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.430941597725E-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 0.000972890 0.000161963 0.000022259 2 6 0.009102055 0.001188373 0.005085983 3 6 0.009101980 -0.001188353 0.005085922 4 6 0.000972868 -0.000161968 0.000022236 5 1 -0.000062548 -0.000022957 -0.000112521 6 1 -0.000062550 0.000022956 -0.000112522 7 6 -0.008151726 -0.000069259 -0.005947013 8 1 -0.000525697 0.000003275 -0.000340358 9 6 -0.008151710 0.000069274 -0.005946993 10 1 -0.000525701 -0.000003274 -0.000340362 11 1 0.001396081 -0.000163937 0.000819033 12 1 0.001396089 0.000163940 0.000819039 13 6 0.002436554 -0.000041820 0.001251072 14 1 0.000092502 0.000066411 -0.000601640 15 1 -0.000448758 -0.000009045 0.000475095 16 6 0.002436592 0.000041823 0.001251109 17 1 0.000092506 -0.000066402 -0.000601638 18 1 -0.000448754 0.000009033 0.000475102 19 8 -0.003719355 0.000177207 -0.001033296 20 8 -0.003719401 -0.000177229 -0.001033362 21 6 -0.001966686 -0.000000011 0.000537939 22 1 -0.000216997 -0.000000004 0.000207358 23 1 -0.000000234 0.000000002 0.000017560 ------------------------------------------------------------------- Cartesian Forces: Max 0.009102055 RMS 0.002644875 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 = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003085416 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.60730 # 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 2.051045 0.730096 -0.672998 2 6 0 1.347576 1.413682 0.246510 3 6 0 1.347585 -1.413682 0.246499 4 6 0 2.051049 -0.730084 -0.673004 5 1 0 2.571435 1.224311 -1.489248 6 1 0 2.571443 -1.224290 -1.489257 7 6 0 -0.819493 0.672812 -1.143849 8 1 0 -0.337571 1.450486 -1.695077 9 6 0 -0.819491 -0.672803 -1.143855 10 1 0 -0.337565 -1.450471 -1.695088 11 1 0 1.215195 -2.493129 0.188502 12 1 0 1.215179 2.493129 0.188522 13 6 0 0.752046 -0.771408 1.464503 14 1 0 -0.279655 -1.153426 1.615288 15 1 0 1.332847 -1.130927 2.342107 16 6 0 0.752042 0.771395 1.464510 17 1 0 -0.279660 1.153407 1.615301 18 1 0 1.332844 1.130910 2.342116 19 8 0 -1.714215 -1.166520 -0.176880 20 8 0 -1.714219 1.166518 -0.176869 21 6 0 -2.375555 -0.000004 0.392506 22 1 0 -3.422898 -0.000004 0.061349 23 1 0 -2.212098 -0.000009 1.476736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344490 0.000000 3 C 2.436415 2.827365 0.000000 4 C 1.460180 2.436415 1.344490 0.000000 5 H 1.086884 2.132263 3.386685 2.180990 0.000000 6 H 2.180990 3.386685 2.132263 1.086884 2.448601 7 C 2.909462 2.679212 3.314024 3.229525 3.452802 8 H 2.696125 2.571155 3.848756 3.391906 2.925036 9 C 3.229521 3.314018 2.679217 2.909464 3.900861 10 H 3.391902 3.848750 2.571156 2.696125 3.957159 11 H 3.439478 3.909484 1.089081 2.132879 4.298092 12 H 2.132879 1.089081 3.909484 3.439478 2.502846 13 C 2.917331 2.571533 1.500239 2.501610 4.002213 14 H 3.770421 3.333389 2.142248 3.293582 4.839472 15 H 3.615256 3.296481 2.114650 3.125282 4.664818 16 C 2.501610 1.500239 2.571533 2.917331 3.498572 17 H 3.293583 2.142248 3.333390 3.770422 4.215683 18 H 3.125280 2.114649 3.296479 3.615254 4.027676 19 O 4.245052 4.026322 3.100799 3.822804 5.079880 20 O 3.822802 3.100794 4.026328 4.245055 4.482466 21 C 4.611196 3.985163 3.985169 4.611198 5.432554 22 H 5.571029 4.978978 4.978983 5.571031 6.311523 23 H 4.829989 4.022842 4.022847 4.829991 5.760052 6 7 8 9 10 6 H 0.000000 7 C 3.900865 0.000000 8 H 3.957164 1.068119 0.000000 9 C 3.452806 1.345616 2.245985 0.000000 10 H 2.925039 2.245985 2.900956 1.068119 0.000000 11 H 2.502846 3.992280 4.638001 3.037879 2.654452 12 H 4.298092 3.037870 2.654446 3.992272 4.637993 13 C 3.498572 3.370313 4.013355 3.046798 3.410483 14 H 4.215683 3.352523 4.212153 2.852243 3.324181 15 H 4.027678 4.476376 5.074727 4.122423 4.380792 16 C 4.002213 3.046798 3.410485 3.370310 4.013351 17 H 4.839474 2.852244 3.324186 3.352521 4.212150 18 H 4.664816 4.122422 4.380792 4.476373 5.074722 19 O 4.482470 2.262455 3.323973 1.406886 2.068997 20 O 5.079884 1.406886 2.068997 2.262455 3.323973 21 C 5.432558 2.287880 3.258113 2.287880 3.258113 22 H 6.311527 2.946676 3.835127 2.946677 3.835128 23 H 5.760055 3.042943 3.959569 3.042943 3.959568 11 12 13 14 15 11 H 0.000000 12 H 4.986259 0.000000 13 C 2.192490 3.535509 0.000000 14 H 2.462742 4.191367 1.110442 0.000000 15 H 2.550971 4.217294 1.112104 1.768880 0.000000 16 C 3.535509 2.192490 1.542802 2.189079 2.174015 17 H 4.191369 2.462742 2.189079 2.306833 2.889050 18 H 4.217292 2.550971 2.174015 2.889052 2.261837 19 O 3.236485 4.701904 2.988761 2.295648 3.953625 20 O 4.701912 3.236476 3.540074 3.263732 4.572539 21 C 4.376159 4.376150 3.395015 2.686703 4.339606 22 H 5.267233 5.267224 4.471472 3.691217 5.394252 23 H 4.429620 4.429612 3.062899 2.254751 3.820272 16 17 18 19 20 16 C 0.000000 17 H 1.110442 0.000000 18 H 1.112104 1.768880 0.000000 19 O 3.540071 3.263728 4.572537 0.000000 20 O 2.988761 2.295649 3.953624 2.333039 0.000000 21 C 3.395013 2.686701 4.339605 1.456822 1.456822 22 H 4.471470 3.691215 5.394251 2.082573 2.082573 23 H 3.062897 2.254747 3.820271 2.084006 2.084006 21 22 23 21 C 0.000000 22 H 1.098450 0.000000 23 H 1.096483 1.862621 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): 1.8044698 1.0110045 0.9557567 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 377.3504766428 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.447679484045E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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 0.000971509 0.000125105 0.000047764 2 6 0.008202957 0.000899339 0.004543772 3 6 0.008202897 -0.000899324 0.004543724 4 6 0.000971488 -0.000125109 0.000047743 5 1 -0.000042817 -0.000015895 -0.000090256 6 1 -0.000042818 0.000015895 -0.000090257 7 6 -0.007293234 -0.000048992 -0.005162157 8 1 -0.000504954 0.000001366 -0.000327977 9 6 -0.007293226 0.000049004 -0.005162147 10 1 -0.000504957 -0.000001365 -0.000327980 11 1 0.001269049 -0.000118281 0.000740312 12 1 0.001269056 0.000118283 0.000740316 13 6 0.002395627 -0.000032213 0.001214048 14 1 0.000114255 0.000060086 -0.000527593 15 1 -0.000380156 -0.000010842 0.000413407 16 6 0.002395661 0.000032217 0.001214079 17 1 0.000114258 -0.000060079 -0.000527590 18 1 -0.000380153 0.000010833 0.000413412 19 8 -0.003703220 0.000154511 -0.001190364 20 8 -0.003703260 -0.000154527 -0.001190420 21 6 -0.001865824 -0.000000011 0.000459771 22 1 -0.000209302 -0.000000003 0.000209503 23 1 0.000017165 0.000000001 0.000008889 ------------------------------------------------------------------- Cartesian Forces: Max 0.008202957 RMS 0.002389354 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= -0.0000018078 Current lowest Hessian eigenvalue = 0.0000034148 Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003370707 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.86500 # 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 2.052978 0.730267 -0.672930 2 6 0 1.362672 1.415181 0.254871 3 6 0 1.362680 -1.415181 0.254860 4 6 0 2.052983 -0.730255 -0.672936 5 1 0 2.570699 1.224036 -1.491220 6 1 0 2.570707 -1.224015 -1.491229 7 6 0 -0.832875 0.672703 -1.153204 8 1 0 -0.348812 1.450482 -1.702321 9 6 0 -0.832872 -0.672694 -1.153209 10 1 0 -0.348807 -1.450467 -1.702332 11 1 0 1.242885 -2.496514 0.204641 12 1 0 1.242869 2.496514 0.204661 13 6 0 0.756665 -0.771410 1.466776 14 1 0 -0.277661 -1.152351 1.604056 15 1 0 1.325337 -1.131453 2.351791 16 6 0 0.756662 0.771397 1.466783 17 1 0 -0.277666 1.152332 1.604068 18 1 0 1.325334 1.131435 2.351800 19 8 0 -1.719602 -1.166326 -0.178699 20 8 0 -1.719605 1.166324 -0.178688 21 6 0 -2.379087 -0.000004 0.393334 22 1 0 -3.427721 -0.000005 0.066187 23 1 0 -2.211511 -0.000009 1.476920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344041 0.000000 3 C 2.437263 2.830362 0.000000 4 C 1.460522 2.437263 1.344041 0.000000 5 H 1.086941 2.131831 3.387266 2.181026 0.000000 6 H 2.181026 3.387266 2.131831 1.086941 2.448051 7 C 2.926111 2.711895 3.341012 3.244553 3.464468 8 H 2.710526 2.600197 3.869340 3.403508 2.935880 9 C 3.244549 3.341007 2.711900 2.926113 3.911027 10 H 3.403504 3.869334 2.600199 2.710526 3.964978 11 H 3.440712 3.913851 1.089107 2.132151 4.299015 12 H 2.132151 1.089107 3.913851 3.440712 2.501668 13 C 2.917842 2.572380 1.500145 2.502099 4.002782 14 H 3.763083 3.332148 2.140123 3.285537 4.831263 15 H 3.625521 3.299062 2.116368 3.136782 4.676322 16 C 2.502099 1.500145 2.572379 2.917842 3.499342 17 H 3.285538 2.140123 3.332149 3.763084 4.207034 18 H 3.136781 2.116368 3.299061 3.625519 4.040831 19 O 4.251316 4.043831 3.122558 3.829729 5.083623 20 O 3.829726 3.122553 4.043836 4.251319 4.486957 21 C 4.616646 4.002834 4.002839 4.616648 5.436010 22 H 5.578320 4.998621 4.998626 5.578322 6.317027 23 H 4.831255 4.033726 4.033731 4.831257 5.760007 6 7 8 9 10 6 H 0.000000 7 C 3.911032 0.000000 8 H 3.964983 1.068076 0.000000 9 C 3.464472 1.345396 2.245821 0.000000 10 H 2.935883 2.245821 2.900950 1.068076 0.000000 11 H 2.501668 4.024481 4.663559 3.078773 2.695225 12 H 4.299015 3.078765 2.695220 4.024473 4.663551 13 C 3.499342 3.387683 4.025178 3.066056 3.424388 14 H 4.207033 3.352844 4.208554 2.853216 3.320562 15 H 4.040832 4.494201 5.089695 4.141661 4.397777 16 C 4.002782 3.066056 3.424390 3.387680 4.025174 17 H 4.831265 2.853217 3.320566 3.352842 4.208552 18 H 4.676320 4.141660 4.397778 4.494199 5.089690 19 O 4.486961 2.262293 3.323879 1.406994 2.069124 20 O 5.083627 1.406994 2.069124 2.262293 3.323879 21 C 5.436014 2.288031 3.258481 2.288031 3.258481 22 H 6.317031 2.944940 3.835519 2.944940 3.835520 23 H 5.760010 3.044787 3.959942 3.044787 3.959942 11 12 13 14 15 11 H 0.000000 12 H 4.993027 0.000000 13 C 2.192117 3.536757 0.000000 14 H 2.465196 4.193391 1.110762 0.000000 15 H 2.545671 4.216529 1.111877 1.768940 0.000000 16 C 3.536758 2.192117 1.542807 2.188487 2.174274 17 H 4.193393 2.465196 2.188487 2.304683 2.888665 18 H 4.216527 2.545672 2.174274 2.888666 2.262888 19 O 3.269966 4.726477 2.999241 2.292946 3.959324 20 O 4.726485 3.269956 3.548842 3.260925 4.577639 21 C 4.403049 4.403041 3.402982 2.685096 4.340333 22 H 5.297762 5.297753 4.479487 3.689962 5.394045 23 H 4.447930 4.447922 3.066795 2.254736 3.815083 16 17 18 19 20 16 C 0.000000 17 H 1.110762 0.000000 18 H 1.111877 1.768940 0.000000 19 O 3.548839 3.260922 4.577637 0.000000 20 O 2.999240 2.292947 3.959323 2.332649 0.000000 21 C 3.402980 2.685094 4.340332 1.456862 1.456862 22 H 4.479485 3.689960 5.394044 2.082773 2.082773 23 H 3.066793 2.254732 3.815082 2.084069 2.084069 21 22 23 21 C 0.000000 22 H 1.098480 0.000000 23 H 1.096467 1.862615 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): 1.7990786 1.0035890 0.9501970 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 376.8570976249 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.462758899051E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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 0.000976009 0.000098440 0.000084782 2 6 0.007362558 0.000668889 0.004035637 3 6 0.007362507 -0.000668877 0.004035597 4 6 0.000975991 -0.000098443 0.000084765 5 1 -0.000026498 -0.000010915 -0.000071617 6 1 -0.000026500 0.000010915 -0.000071619 7 6 -0.006503778 -0.000034742 -0.004458593 8 1 -0.000476675 0.000000161 -0.000308185 9 6 -0.006503774 0.000034751 -0.004458586 10 1 -0.000476678 -0.000000160 -0.000308187 11 1 0.001141236 -0.000079814 0.000661063 12 1 0.001141243 0.000079816 0.000661067 13 6 0.002346334 -0.000025735 0.001166125 14 1 0.000131717 0.000054033 -0.000456691 15 1 -0.000314392 -0.000011270 0.000357109 16 6 0.002346364 0.000025738 0.001166152 17 1 0.000131719 -0.000054025 -0.000456689 18 1 -0.000314389 0.000011261 0.000357114 19 8 -0.003668481 0.000127231 -0.001309580 20 8 -0.003668518 -0.000127244 -0.001309627 21 6 -0.001766998 -0.000000009 0.000389435 22 1 -0.000200639 -0.000000003 0.000209695 23 1 0.000031644 0.000000002 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.007362558 RMS 0.002155903 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 = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003642939 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.12270 # 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 2.055148 0.730403 -0.672770 2 6 0 1.377714 1.416407 0.263119 3 6 0 1.377722 -1.416407 0.263108 4 6 0 2.055153 -0.730391 -0.672776 5 1 0 2.570270 1.223834 -1.492966 6 1 0 2.570278 -1.223812 -1.492975 7 6 0 -0.846136 0.672614 -1.162178 8 1 0 -0.360539 1.450444 -1.709810 9 6 0 -0.846134 -0.672605 -1.162183 10 1 0 -0.360534 -1.450429 -1.709821 11 1 0 1.270454 -2.499410 0.220594 12 1 0 1.270438 2.499410 0.220614 13 6 0 0.761692 -0.771403 1.469197 14 1 0 -0.275015 -1.151295 1.593309 15 1 0 1.318583 -1.132021 2.361156 16 6 0 0.761689 0.771390 1.469204 17 1 0 -0.275020 1.151276 1.593322 18 1 0 1.318580 1.132002 2.361165 19 8 0 -1.725523 -1.166153 -0.180888 20 8 0 -1.725526 1.166151 -0.180878 21 6 0 -2.382808 -0.000004 0.394112 22 1 0 -3.432881 -0.000005 0.071542 23 1 0 -2.210523 -0.000009 1.476954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343654 0.000000 3 C 2.437943 2.832814 0.000000 4 C 1.460794 2.437943 1.343654 0.000000 5 H 1.086989 2.131457 3.387747 2.181066 0.000000 6 H 2.181066 3.387747 2.131457 1.086989 2.447646 7 C 2.942841 2.744122 3.367639 3.259665 3.476362 8 H 2.725703 2.629664 3.890089 3.415707 2.947544 9 C 3.259662 3.367633 2.744127 2.942843 3.921442 10 H 3.415702 3.890083 2.629665 2.725703 3.973452 11 H 3.441734 3.917516 1.089132 2.131499 4.299808 12 H 2.131499 1.089132 3.917516 3.441734 2.500602 13 C 2.918300 2.573056 1.500058 2.502553 4.003290 14 H 3.755738 3.330768 2.138051 3.277497 4.823067 15 H 3.635363 3.301476 2.118061 3.147791 4.687326 16 C 2.502553 1.500058 2.573056 2.918299 3.500017 17 H 3.277497 2.138051 3.330769 3.755739 4.198346 18 H 3.147790 2.118061 3.301474 3.635361 4.053330 19 O 4.258209 4.061630 3.144819 3.837362 5.087968 20 O 3.837360 3.144815 4.061635 4.258212 4.492078 21 C 4.622466 4.020560 4.020565 4.622468 5.439837 22 H 5.586230 5.018441 5.018446 5.586233 6.323234 23 H 4.832263 4.044141 4.044145 4.832265 5.759705 6 7 8 9 10 6 H 0.000000 7 C 3.921447 0.000000 8 H 3.973457 1.068048 0.000000 9 C 3.476366 1.345218 2.245670 0.000000 10 H 2.947547 2.245670 2.900873 1.068048 0.000000 11 H 2.500602 4.056321 4.689130 3.119171 2.736235 12 H 4.299808 3.119164 2.736229 4.056313 4.689123 13 C 3.500017 3.405059 4.037585 3.085292 3.438986 14 H 4.198345 3.353436 4.205587 2.854481 3.317750 15 H 4.053331 4.511828 5.105031 4.160647 4.415164 16 C 4.003290 3.085292 3.438988 3.405056 4.037581 17 H 4.823069 2.854482 3.317754 3.353434 4.205584 18 H 4.687324 4.160646 4.415165 4.511826 5.105027 19 O 4.492082 2.262148 3.323758 1.407073 2.069214 20 O 5.087972 1.407073 2.069214 2.262148 3.323758 21 C 5.439840 2.288190 3.258812 2.288190 3.258813 22 H 6.323238 2.943761 3.836183 2.943762 3.836184 23 H 5.759708 3.046143 3.960015 3.046143 3.960015 11 12 13 14 15 11 H 0.000000 12 H 4.998819 0.000000 13 C 2.191770 3.537795 0.000000 14 H 2.467840 4.195279 1.111073 0.000000 15 H 2.540488 4.215629 1.111649 1.769043 0.000000 16 C 3.537795 2.191770 1.542793 2.187892 2.174553 17 H 4.195280 2.467839 2.187892 2.302571 2.888353 18 H 4.215627 2.540488 2.174553 2.888355 2.264023 19 O 3.303730 4.751140 3.010788 2.291717 3.966072 20 O 4.751148 3.303721 3.558527 3.259184 4.583681 21 C 4.429837 4.429828 3.411560 2.684462 4.341776 22 H 5.328283 5.328274 4.488089 3.689630 5.394461 23 H 4.465719 4.465711 3.070696 2.255037 3.810230 16 17 18 19 20 16 C 0.000000 17 H 1.111073 0.000000 18 H 1.111649 1.769043 0.000000 19 O 3.558524 3.259180 4.583679 0.000000 20 O 3.010788 2.291718 3.966072 2.332304 0.000000 21 C 3.411558 2.684459 4.341775 1.456898 1.456898 22 H 4.488087 3.689628 5.394460 2.082954 2.082954 23 H 3.070694 2.255033 3.810229 2.084120 2.084120 21 22 23 21 C 0.000000 22 H 1.098502 0.000000 23 H 1.096462 1.862617 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): 1.7939721 0.9960222 0.9444764 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 376.3585848776 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.476307687553E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-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 0.000986313 0.000078975 0.000128985 2 6 0.006579089 0.000488600 0.003561284 3 6 0.006579045 -0.000488590 0.003561251 4 6 0.000986296 -0.000078977 0.000128970 5 1 -0.000012262 -0.000007506 -0.000055588 6 1 -0.000012264 0.000007506 -0.000055589 7 6 -0.005782702 -0.000024686 -0.003832991 8 1 -0.000443624 -0.000000573 -0.000283720 9 6 -0.005782700 0.000024694 -0.003832989 10 1 -0.000443627 0.000000573 -0.000283723 11 1 0.001015852 -0.000048664 0.000583307 12 1 0.001015858 0.000048666 0.000583311 13 6 0.002288563 -0.000021542 0.001110010 14 1 0.000144816 0.000048425 -0.000389867 15 1 -0.000252606 -0.000010917 0.000306393 16 6 0.002288590 0.000021546 0.001110033 17 1 0.000144818 -0.000048418 -0.000389865 18 1 -0.000252603 0.000010909 0.000306397 19 8 -0.003613543 0.000099239 -0.001391816 20 8 -0.003613578 -0.000099249 -0.001391860 21 6 -0.001671535 -0.000000008 0.000326816 22 1 -0.000191112 -0.000000002 0.000207840 23 1 0.000042915 0.000000001 -0.000006589 ------------------------------------------------------------------- Cartesian Forces: Max 0.006579089 RMS 0.001943311 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 = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003885282 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.38040 # 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 2.057602 0.730511 -0.672483 2 6 0 1.392669 1.417394 0.271219 3 6 0 1.392678 -1.417394 0.271208 4 6 0 2.057606 -0.730499 -0.672489 5 1 0 2.570180 1.223685 -1.494477 6 1 0 2.570188 -1.223664 -1.494486 7 6 0 -0.859274 0.672541 -1.170767 8 1 0 -0.372640 1.450381 -1.717428 9 6 0 -0.859271 -0.672532 -1.170773 10 1 0 -0.372634 -1.450366 -1.717440 11 1 0 1.297695 -2.501834 0.236217 12 1 0 1.297680 2.501834 0.236237 13 6 0 0.767151 -0.771390 1.471759 14 1 0 -0.271695 -1.150255 1.583151 15 1 0 1.312704 -1.132614 2.370175 16 6 0 0.767148 0.771377 1.471765 17 1 0 -0.271700 1.150237 1.583163 18 1 0 1.312701 1.132596 2.370184 19 8 0 -1.732007 -1.166009 -0.183448 20 8 0 -1.732010 1.166007 -0.183438 21 6 0 -2.386732 -0.000004 0.394837 22 1 0 -3.438391 -0.000005 0.077424 23 1 0 -2.209141 -0.000009 1.476827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343323 0.000000 3 C 2.438477 2.834788 0.000000 4 C 1.461010 2.438477 1.343323 0.000000 5 H 1.087029 2.131135 3.388134 2.181108 0.000000 6 H 2.181108 3.388134 2.131135 1.087029 2.447349 7 C 2.959698 2.775856 3.393878 3.274903 3.488510 8 H 2.741568 2.659346 3.910902 3.428445 2.959947 9 C 3.274900 3.393873 2.775861 2.959700 3.932119 10 H 3.428441 3.910896 2.659348 2.741569 3.982514 11 H 3.442564 3.920536 1.089154 2.130925 4.300467 12 H 2.130925 1.089154 3.920536 3.442564 2.499658 13 C 2.918688 2.573586 1.499976 2.502947 4.003722 14 H 3.748438 3.329279 2.136047 3.269518 4.814939 15 H 3.644705 3.303718 2.119707 3.158224 4.697757 16 C 2.502947 1.499976 2.573586 2.918688 3.500586 17 H 3.269519 2.136047 3.329280 3.748440 4.189695 18 H 3.158222 2.119707 3.303716 3.644703 4.065114 19 O 4.265803 4.079743 3.167580 3.845777 5.092961 20 O 3.845775 3.167575 4.079748 4.265806 4.497887 21 C 4.628707 4.038339 4.038344 4.628710 5.444071 22 H 5.594814 5.038424 5.038429 5.594817 6.330183 23 H 4.833041 4.054079 4.054084 4.833043 5.759165 6 7 8 9 10 6 H 0.000000 7 C 3.932124 0.000000 8 H 3.982519 1.068029 0.000000 9 C 3.488514 1.345073 2.245530 0.000000 10 H 2.959950 2.245530 2.900748 1.068029 0.000000 11 H 2.499658 4.087638 4.714526 3.158872 2.777114 12 H 4.300467 3.158864 2.777108 4.087630 4.714519 13 C 3.500586 3.422446 4.050470 3.104512 3.454143 14 H 4.189694 3.354385 4.203251 2.856144 3.315743 15 H 4.065115 4.529276 5.120620 4.179409 4.432823 16 C 4.003722 3.104512 3.454145 3.422444 4.050466 17 H 4.814941 2.856146 3.315747 3.354384 4.203249 18 H 4.697755 4.179409 4.432824 4.529274 5.120616 19 O 4.497891 2.262019 3.323624 1.407124 2.069271 20 O 5.092964 1.407124 2.069271 2.262019 3.323624 21 C 5.444074 2.288354 3.259119 2.288354 3.259119 22 H 6.330187 2.943152 3.837180 2.943152 3.837180 23 H 5.759168 3.047002 3.959752 3.047002 3.959752 11 12 13 14 15 11 H 0.000000 12 H 5.003669 0.000000 13 C 2.191456 3.538640 0.000000 14 H 2.470624 4.197008 1.111372 0.000000 15 H 2.535501 4.214633 1.111424 1.769192 0.000000 16 C 3.538640 2.191456 1.542767 2.187298 2.174845 17 H 4.197010 2.470623 2.187298 2.300492 2.888102 18 H 4.214631 2.535502 2.174845 2.888103 2.265209 19 O 3.337611 4.775795 3.023446 2.292080 3.973962 20 O 4.775803 3.337602 3.569172 3.258593 4.590739 21 C 4.456380 4.456372 3.420786 2.684874 4.344030 22 H 5.358627 5.358618 4.497309 3.690291 5.395592 23 H 4.482872 4.482865 3.074633 2.255674 3.805819 16 17 18 19 20 16 C 0.000000 17 H 1.111372 0.000000 18 H 1.111424 1.769192 0.000000 19 O 3.569170 3.258590 4.590737 0.000000 20 O 3.023446 2.292081 3.973961 2.332017 0.000000 21 C 3.420784 2.684871 4.344029 1.456931 1.456931 22 H 4.497307 3.690289 5.395591 2.083115 2.083115 23 H 3.074631 2.255670 3.805818 2.084161 2.084161 21 22 23 21 C 0.000000 22 H 1.098515 0.000000 23 H 1.096467 1.862628 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): 1.7891518 0.9883047 0.9385820 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 375.8544581640 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.488451931405E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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 0.001001890 0.000064469 0.000176188 2 6 0.005851044 0.000350200 0.003120611 3 6 0.005851005 -0.000350192 0.003120585 4 6 0.001001876 -0.000064471 0.000176175 5 1 0.000000780 -0.000005242 -0.000041523 6 1 0.000000778 0.000005242 -0.000041524 7 6 -0.005128122 -0.000017559 -0.003280571 8 1 -0.000407925 -0.000000981 -0.000256660 9 6 -0.005128123 0.000017564 -0.003280570 10 1 -0.000407927 0.000000982 -0.000256662 11 1 0.000895257 -0.000024536 0.000508594 12 1 0.000895262 0.000024537 0.000508597 13 6 0.002221460 -0.000018856 0.001047704 14 1 0.000153626 0.000043272 -0.000327748 15 1 -0.000195628 -0.000010151 0.000261216 16 6 0.002221484 0.000018859 0.001047724 17 1 0.000153628 -0.000043265 -0.000327746 18 1 -0.000195625 0.000010145 0.000261219 19 8 -0.003537251 0.000073187 -0.001438700 20 8 -0.003537284 -0.000073193 -0.001438737 21 6 -0.001580215 -0.000000007 0.000271347 22 1 -0.000180822 -0.000000003 0.000203842 23 1 0.000050833 0.000000001 -0.000013359 ------------------------------------------------------------------- Cartesian Forces: Max 0.005851044 RMS 0.001750139 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 = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004080887 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.63809 # 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 2.060392 0.730597 -0.672035 2 6 0 1.407498 1.418175 0.279134 3 6 0 1.407506 -1.418175 0.279122 4 6 0 2.060396 -0.730585 -0.672041 5 1 0 2.570485 1.223576 -1.495734 6 1 0 2.570493 -1.223554 -1.495744 7 6 0 -0.872285 0.672482 -1.178971 8 1 0 -0.385010 1.450302 -1.725069 9 6 0 -0.872283 -0.672473 -1.178976 10 1 0 -0.385005 -1.450287 -1.725080 11 1 0 1.324408 -2.503817 0.251371 12 1 0 1.324393 2.503817 0.251390 13 6 0 0.773059 -0.771374 1.474453 14 1 0 -0.267692 -1.149229 1.573680 15 1 0 1.307814 -1.133219 2.378819 16 6 0 0.773056 0.771361 1.474460 17 1 0 -0.267697 1.149211 1.573692 18 1 0 1.307812 1.133201 2.378828 19 8 0 -1.739078 -1.165897 -0.186375 20 8 0 -1.739081 1.165895 -0.186365 21 6 0 -2.390879 -0.000004 0.395506 22 1 0 -3.444256 -0.000005 0.083826 23 1 0 -2.207389 -0.000009 1.476527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343040 0.000000 3 C 2.438889 2.836350 0.000000 4 C 1.461182 2.438889 1.343040 0.000000 5 H 1.087062 2.130860 3.388434 2.181148 0.000000 6 H 2.181148 3.388434 2.130860 1.087062 2.447130 7 C 2.976736 2.807051 3.419697 3.290318 3.500958 8 H 2.758051 2.689042 3.931674 3.441678 2.973037 9 C 3.290315 3.419692 2.807056 2.976738 3.943093 10 H 3.441674 3.931668 2.689043 2.758052 3.992125 11 H 3.443223 3.922971 1.089172 2.130427 4.300993 12 H 2.130427 1.089172 3.922971 3.443223 2.498842 13 C 2.918999 2.573991 1.499897 2.503265 4.004070 14 H 3.741250 3.327713 2.134127 3.261674 4.806948 15 H 3.653477 3.305788 2.121289 3.168002 4.707546 16 C 2.503265 1.499897 2.573991 2.918999 3.501043 17 H 3.261675 2.134128 3.327715 3.741251 4.181170 18 H 3.168001 2.121288 3.305786 3.653475 4.076119 19 O 4.274169 4.098178 3.190818 3.855044 5.098660 20 O 3.855042 3.190814 4.098183 4.274172 4.504457 21 C 4.635432 4.056161 4.056166 4.635435 5.448768 22 H 5.604128 5.058547 5.058552 5.604131 6.337923 23 H 4.833638 4.063546 4.063550 4.833640 5.758435 6 7 8 9 10 6 H 0.000000 7 C 3.943098 0.000000 8 H 3.992129 1.068019 0.000000 9 C 3.500962 1.344955 2.245401 0.000000 10 H 2.973040 2.245401 2.900589 1.068019 0.000000 11 H 2.498842 4.118278 4.739566 3.197681 2.817512 12 H 4.300993 3.197674 2.817507 4.118271 4.739559 13 C 3.501043 3.439846 4.063731 3.123719 3.469733 14 H 4.181169 3.355778 4.201555 2.858311 3.314546 15 H 4.076120 4.546566 5.136354 4.197978 4.450636 16 C 4.004070 3.123719 3.469735 3.439843 4.063728 17 H 4.806950 2.858312 3.314550 3.355777 4.201553 18 H 4.707543 4.197978 4.450637 4.546564 5.136351 19 O 4.504461 2.261905 3.323488 1.407145 2.069301 20 O 5.098663 1.407145 2.069301 2.261905 3.323488 21 C 5.448771 2.288524 3.259407 2.288524 3.259407 22 H 6.337927 2.943116 3.838551 2.943116 3.838552 23 H 5.758438 3.047362 3.959127 3.047362 3.959126 11 12 13 14 15 11 H 0.000000 12 H 5.007635 0.000000 13 C 2.191181 3.539312 0.000000 14 H 2.473498 4.198563 1.111658 0.000000 15 H 2.530781 4.213581 1.111203 1.769386 0.000000 16 C 3.539313 2.191181 1.542736 2.186703 2.175146 17 H 4.198564 2.473498 2.186703 2.298439 2.887898 18 H 4.213580 2.530782 2.175146 2.887899 2.266420 19 O 3.371438 4.800343 3.037240 2.294132 3.983069 20 O 4.800350 3.371429 3.580807 3.259224 4.598877 21 C 4.482545 4.482537 3.430692 2.686398 4.347188 22 H 5.388627 5.388619 4.507173 3.692010 5.397531 23 H 4.499295 4.499288 3.078650 2.256672 3.801967 16 17 18 19 20 16 C 0.000000 17 H 1.111658 0.000000 18 H 1.111203 1.769386 0.000000 19 O 3.580804 3.259220 4.598875 0.000000 20 O 3.037240 2.294134 3.983069 2.331792 0.000000 21 C 3.430690 2.686395 4.347187 1.456961 1.456961 22 H 4.507171 3.692008 5.397531 2.083254 2.083254 23 H 3.078648 2.256668 3.801966 2.084191 2.084191 21 22 23 21 C 0.000000 22 H 1.098521 0.000000 23 H 1.096483 1.862648 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): 1.7846203 0.9804389 0.9325035 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 375.3443090096 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.499313787811E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 0.001021690 0.000053267 0.000222593 2 6 0.005177250 0.000245955 0.002713653 3 6 0.005177217 -0.000245949 0.002713631 4 6 0.001021676 -0.000053268 0.000222581 5 1 0.000013130 -0.000003769 -0.000029047 6 1 0.000013129 0.000003769 -0.000029049 7 6 -0.004537147 -0.000012500 -0.002795616 8 1 -0.000371217 -0.000001166 -0.000228590 9 6 -0.004537146 0.000012503 -0.002795615 10 1 -0.000371219 0.000001167 -0.000228593 11 1 0.000781154 -0.000006845 0.000438092 12 1 0.000781159 0.000006846 0.000438094 13 6 0.002144018 -0.000017015 0.000980687 14 1 0.000158346 0.000038501 -0.000270776 15 1 -0.000144068 -0.000009193 0.000221377 16 6 0.002144039 0.000017018 0.000980704 17 1 0.000158348 -0.000038495 -0.000270774 18 1 -0.000144065 0.000009188 0.000221380 19 8 -0.003439153 0.000050618 -0.001452542 20 8 -0.003439180 -0.000050623 -0.001452574 21 6 -0.001493464 -0.000000007 0.000222208 22 1 -0.000169883 -0.000000002 0.000197644 23 1 0.000055385 0.000000001 -0.000019469 ------------------------------------------------------------------- Cartesian Forces: Max 0.005177250 RMS 0.001574833 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 = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004213221 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.89577 # 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 2.063578 0.730665 -0.671395 2 6 0 1.422152 1.418782 0.286820 3 6 0 1.422160 -1.418782 0.286809 4 6 0 2.063582 -0.730653 -0.671401 5 1 0 2.571259 1.223493 -1.496711 6 1 0 2.571266 -1.223471 -1.496721 7 6 0 -0.885169 0.672433 -1.186786 8 1 0 -0.397558 1.450213 -1.732633 9 6 0 -0.885167 -0.672424 -1.186791 10 1 0 -0.397552 -1.450197 -1.732644 11 1 0 1.350394 -2.505397 0.265918 12 1 0 1.350379 2.505397 0.265938 13 6 0 0.779427 -0.771359 1.477270 14 1 0 -0.263007 -1.148214 1.564992 15 1 0 1.304015 -1.133825 2.387064 16 6 0 0.779424 0.771346 1.477277 17 1 0 -0.263011 1.148196 1.565005 18 1 0 1.304012 1.133806 2.387073 19 8 0 -1.746748 -1.165817 -0.189652 20 8 0 -1.746751 1.165815 -0.189642 21 6 0 -2.395268 -0.000004 0.396114 22 1 0 -3.450482 -0.000005 0.090722 23 1 0 -2.205315 -0.000009 1.476044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342799 0.000000 3 C 2.439199 2.837564 0.000000 4 C 1.461318 2.439199 1.342799 0.000000 5 H 1.087091 2.130626 3.388655 2.181183 0.000000 6 H 2.181183 3.388655 2.130626 1.087091 2.446964 7 C 2.994015 2.837654 3.445059 3.305966 3.513775 8 H 2.775097 2.718552 3.952296 3.455373 2.986793 9 C 3.305963 3.445054 2.837658 2.994017 3.954419 10 H 3.455369 3.952291 2.718553 2.775098 4.002265 11 H 3.443731 3.924890 1.089183 2.130005 4.301394 12 H 2.130005 1.089183 3.924890 3.443731 2.498151 13 C 2.919226 2.574293 1.499820 2.503497 4.004330 14 H 3.734248 3.326102 2.132311 3.254048 4.799175 15 H 3.661616 3.307686 2.122788 3.177058 4.716626 16 C 2.503497 1.499820 2.574293 2.919226 3.501388 17 H 3.254049 2.132311 3.326104 3.734250 4.172872 18 H 3.177057 2.122788 3.307684 3.661614 4.086286 19 O 4.283375 4.116929 3.214496 3.865238 5.105133 20 O 3.865236 3.214492 4.116934 4.283377 4.511869 21 C 4.642710 4.074015 4.074020 4.642713 5.454000 22 H 5.614228 5.078777 5.078781 5.614230 6.346515 23 H 4.834131 4.072559 4.072563 4.834133 5.757594 6 7 8 9 10 6 H 0.000000 7 C 3.954423 0.000000 8 H 4.002269 1.068014 0.000000 9 C 3.513779 1.344857 2.245282 0.000000 10 H 2.986796 2.245282 2.900410 1.068014 0.000000 11 H 2.498151 4.148095 4.764072 3.235411 2.857099 12 H 4.301394 3.235404 2.857093 4.148088 4.764066 13 C 3.501388 3.457254 4.077272 3.142910 3.485635 14 H 4.172871 3.357697 4.200507 2.861079 3.314167 15 H 4.086287 4.563715 5.152136 4.216378 4.468492 16 C 4.004330 3.142910 3.485637 3.457252 4.077269 17 H 4.799177 2.861081 3.314171 3.357695 4.200505 18 H 4.716624 4.216378 4.468493 4.563713 5.152132 19 O 4.511873 2.261804 3.323359 1.407140 2.069305 20 O 5.105137 1.407140 2.069305 2.261804 3.323359 21 C 5.454004 2.288699 3.259684 2.288699 3.259684 22 H 6.346518 2.943642 3.840325 2.943642 3.840325 23 H 5.757597 3.047232 3.958123 3.047232 3.958122 11 12 13 14 15 11 H 0.000000 12 H 5.010793 0.000000 13 C 2.190951 3.539835 0.000000 14 H 2.476408 4.199932 1.111928 0.000000 15 H 2.526384 4.212512 1.110990 1.769623 0.000000 16 C 3.539836 2.190951 1.542704 2.186107 2.175450 17 H 4.199934 2.476408 2.186107 2.296411 2.887728 18 H 4.212511 2.526385 2.175450 2.887730 2.267632 19 O 3.405041 4.824683 3.052177 2.297950 3.993450 20 O 4.824690 3.405032 3.593440 3.261130 4.608137 21 C 4.508206 4.508198 3.441304 2.689089 4.351336 22 H 5.418126 5.418118 4.517702 3.694842 5.400368 23 H 4.514913 4.514905 3.082801 2.258063 3.798801 16 17 18 19 20 16 C 0.000000 17 H 1.111928 0.000000 18 H 1.110990 1.769623 0.000000 19 O 3.593437 3.261127 4.608135 0.000000 20 O 3.052177 2.297951 3.993450 2.331632 0.000000 21 C 3.441302 2.689087 4.351335 1.456990 1.456990 22 H 4.517700 3.694840 5.400368 2.083372 2.083372 23 H 3.082799 2.258059 3.798801 2.084211 2.084211 21 22 23 21 C 0.000000 22 H 1.098518 0.000000 23 H 1.096509 1.862675 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): 1.7803810 0.9724296 0.9262338 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 374.8278641814 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.509009997229E-01 A.U. after 10 cycles NFock= 9 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=1.19D-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 0.001044109 0.000044181 0.000265006 2 6 0.004556817 0.000168976 0.002340483 3 6 0.004556788 -0.000168970 0.002340466 4 6 0.001044098 -0.000044181 0.000264996 5 1 0.000024997 -0.000002821 -0.000017980 6 1 0.000024995 0.000002820 -0.000017981 7 6 -0.004006120 -0.000008874 -0.002371889 8 1 -0.000334755 -0.000001201 -0.000200713 9 6 -0.004006121 0.000008876 -0.002371889 10 1 -0.000334756 0.000001201 -0.000200715 11 1 0.000674773 0.000005178 0.000372660 12 1 0.000674778 -0.000005177 0.000372662 13 6 0.002055533 -0.000015516 0.000910064 14 1 0.000159279 0.000034022 -0.000219285 15 1 -0.000098373 -0.000008171 0.000186572 16 6 0.002055551 0.000015519 0.000910079 17 1 0.000159281 -0.000034017 -0.000219283 18 1 -0.000098371 0.000008167 0.000186575 19 8 -0.003319613 0.000032246 -0.001436311 20 8 -0.003319637 -0.000032250 -0.001436337 21 6 -0.001411483 -0.000000005 0.000178467 22 1 -0.000158452 -0.000000002 0.000189244 23 1 0.000056679 0.000000001 -0.000024892 ------------------------------------------------------------------- Cartesian Forces: Max 0.004556817 RMS 0.001415821 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 = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004267429 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.15346 # 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 2.067225 0.730719 -0.670537 2 6 0 1.436583 1.419243 0.294234 3 6 0 1.436591 -1.419243 0.294222 4 6 0 2.067229 -0.730707 -0.670543 5 1 0 2.572591 1.223427 -1.497376 6 1 0 2.572599 -1.223406 -1.497385 7 6 0 -0.897925 0.672393 -1.194209 8 1 0 -0.410198 1.450118 -1.740032 9 6 0 -0.897922 -0.672384 -1.194215 10 1 0 -0.410193 -1.450103 -1.740043 11 1 0 1.375465 -2.506617 0.279733 12 1 0 1.375450 2.506617 0.279753 13 6 0 0.786252 -0.771344 1.480193 14 1 0 -0.257654 -1.147213 1.557175 15 1 0 1.301389 -1.134420 2.394884 16 6 0 0.786248 0.771331 1.480200 17 1 0 -0.257658 1.147195 1.557188 18 1 0 1.301387 1.134401 2.394893 19 8 0 -1.755020 -1.165768 -0.193257 20 8 0 -1.755024 1.165766 -0.193247 21 6 0 -2.399921 -0.000005 0.396654 22 1 0 -3.457068 -0.000005 0.098062 23 1 0 -2.202987 -0.000009 1.475368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342594 0.000000 3 C 2.439425 2.838486 0.000000 4 C 1.461426 2.439425 1.342594 0.000000 5 H 1.087115 2.130428 3.388809 2.181211 0.000000 6 H 2.181211 3.388809 2.130428 1.087115 2.446832 7 C 3.011602 2.867607 3.469918 3.321905 3.527043 8 H 2.792665 2.747688 3.972663 3.469503 3.001217 9 C 3.321902 3.469913 2.867611 3.011604 3.966166 10 H 3.469499 3.972658 2.747689 2.792666 4.012935 11 H 3.444109 3.926363 1.089187 2.129652 4.301681 12 H 2.129652 1.089187 3.926363 3.444109 2.497581 13 C 2.919371 2.574510 1.499747 2.503641 4.004502 14 H 3.727518 3.324479 2.130614 3.246735 4.791712 15 H 3.669067 3.309412 2.124190 3.185332 4.724943 16 C 2.503641 1.499747 2.574510 2.919370 3.501624 17 H 3.246735 2.130614 3.324480 3.727519 4.164911 18 H 3.185330 2.124190 3.309410 3.669065 4.095564 19 O 4.293485 4.135971 3.238559 3.876425 5.112455 20 O 3.876423 3.238555 4.135976 4.293488 4.520213 21 C 4.650618 4.091884 4.091889 4.650620 5.459855 22 H 5.625168 5.099075 5.099079 5.625170 6.356021 23 H 4.834623 4.081155 4.081159 4.834625 5.756748 6 7 8 9 10 6 H 0.000000 7 C 3.966170 0.000000 8 H 4.012940 1.068015 0.000000 9 C 3.527046 1.344777 2.245174 0.000000 10 H 3.001220 2.245174 2.900221 1.068015 0.000000 11 H 2.497581 4.176950 4.787880 3.271883 2.895564 12 H 4.301681 3.271876 2.895558 4.176943 4.787873 13 C 3.501624 3.474659 4.090994 3.162071 3.501730 14 H 4.164910 3.360213 4.200116 2.864533 3.314613 15 H 4.095565 4.580736 5.167872 4.234629 4.486289 16 C 4.004502 3.162071 3.501732 3.474656 4.090991 17 H 4.791714 2.864535 3.314617 3.360211 4.200114 18 H 4.724941 4.234628 4.486291 4.580734 5.167868 19 O 4.520217 2.261715 3.323239 1.407111 2.069289 20 O 5.112459 1.407111 2.069289 2.261715 3.323239 21 C 5.459859 2.288877 3.259951 2.288877 3.259951 22 H 6.356024 2.944707 3.842507 2.944707 3.842507 23 H 5.756751 3.046630 3.956735 3.046630 3.956735 11 12 13 14 15 11 H 0.000000 12 H 5.013235 0.000000 13 C 2.190765 3.540232 0.000000 14 H 2.479297 4.201109 1.112179 0.000000 15 H 2.522356 4.211463 1.110788 1.769897 0.000000 16 C 3.540232 2.190765 1.542675 2.185514 2.175754 17 H 4.201110 2.479297 2.185514 2.294409 2.887583 18 H 4.211461 2.522357 2.175754 2.887584 2.268821 19 O 3.438246 4.848711 3.068235 2.303576 4.005134 20 O 4.848718 3.438238 3.607059 3.264348 4.618543 21 C 4.533246 4.533238 3.452639 2.692992 4.356549 22 H 5.446970 5.446962 4.528908 3.698831 5.404184 23 H 4.529674 4.529667 3.087155 2.259888 3.796453 16 17 18 19 20 16 C 0.000000 17 H 1.112179 0.000000 18 H 1.110789 1.769897 0.000000 19 O 3.607056 3.264345 4.618541 0.000000 20 O 3.068235 2.303577 4.005134 2.331534 0.000000 21 C 3.452638 2.692990 4.356549 1.457017 1.457017 22 H 4.528907 3.698829 5.404184 2.083468 2.083468 23 H 3.087153 2.259884 3.796452 2.084221 2.084221 21 22 23 21 C 0.000000 22 H 1.098506 0.000000 23 H 1.096543 1.862711 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): 1.7764391 0.9642843 0.9197694 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 374.3050454758 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.517650926009E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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 0.001067041 0.000036423 0.000300968 2 6 0.003989062 0.000113331 0.002001134 3 6 0.003989038 -0.000113327 0.002001119 4 6 0.001067031 -0.000036423 0.000300959 5 1 0.000036365 -0.000002195 -0.000008253 6 1 0.000036364 0.000002195 -0.000008254 7 6 -0.003530836 -0.000006265 -0.002003065 8 1 -0.000299479 -0.000001137 -0.000173901 9 6 -0.003530835 0.000006266 -0.002003065 10 1 -0.000299481 0.000001137 -0.000173903 11 1 0.000576991 0.000012422 0.000312908 12 1 0.000576995 -0.000012421 0.000312909 13 6 0.001955868 -0.000014051 0.000836680 14 1 0.000156835 0.000029765 -0.000173530 15 1 -0.000058842 -0.000007155 0.000156417 16 6 0.001955884 0.000014054 0.000836692 17 1 0.000156836 -0.000029761 -0.000173528 18 1 -0.000058839 0.000007152 0.000156419 19 8 -0.003179913 0.000018158 -0.001393529 20 8 -0.003179933 -0.000018161 -0.001393551 21 6 -0.001334345 -0.000000005 0.000139229 22 1 -0.000146734 -0.000000002 0.000178721 23 1 0.000054927 0.000000001 -0.000029576 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989062 RMS 0.001271583 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 = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004234257 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.41113 # 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 2.071399 0.730761 -0.669439 2 6 0 1.450738 1.419586 0.301329 3 6 0 1.450746 -1.419586 0.301318 4 6 0 2.071403 -0.730750 -0.669445 5 1 0 2.574583 1.223372 -1.497694 6 1 0 2.574591 -1.223351 -1.497704 7 6 0 -0.910549 0.672360 -1.201237 8 1 0 -0.422855 1.450023 -1.747184 9 6 0 -0.910547 -0.672351 -1.201242 10 1 0 -0.422850 -1.450008 -1.747196 11 1 0 1.399448 -2.507529 0.292698 12 1 0 1.399433 2.507529 0.292719 13 6 0 0.793519 -0.771332 1.483202 14 1 0 -0.251664 -1.146229 1.550297 15 1 0 1.299997 -1.134992 2.402258 16 6 0 0.793516 0.771319 1.483209 17 1 0 -0.251668 1.146212 1.550309 18 1 0 1.299994 1.134973 2.402267 19 8 0 -1.763886 -1.165747 -0.197155 20 8 0 -1.763890 1.165745 -0.197145 21 6 0 -2.404864 -0.000005 0.397117 22 1 0 -3.464011 -0.000005 0.105773 23 1 0 -2.200502 -0.000009 1.474491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342420 0.000000 3 C 2.439585 2.839172 0.000000 4 C 1.461511 2.439585 1.342420 0.000000 5 H 1.087137 2.130262 3.388906 2.181233 0.000000 6 H 2.181233 3.388906 2.130262 1.087137 2.446723 7 C 3.029560 2.896848 3.494227 3.338197 3.540855 8 H 2.810725 2.776272 3.992668 3.484052 3.016331 9 C 3.338194 3.494223 2.896852 3.029562 3.978415 10 H 3.484048 3.992663 2.776274 2.810726 4.024154 11 H 3.444380 3.927460 1.089186 2.129364 4.301869 12 H 2.129364 1.089186 3.927460 3.444380 2.497122 13 C 2.919439 2.574662 1.499677 2.503702 4.004595 14 H 3.721148 3.322876 2.129054 3.239833 4.784656 15 H 3.675789 3.310966 2.125481 3.192779 4.732450 16 C 2.503702 1.499677 2.574662 2.919439 3.501762 17 H 3.239834 2.129054 3.322877 3.721150 4.157400 18 H 3.192778 2.125480 3.310965 3.675787 4.103911 19 O 4.304557 4.155268 3.262939 3.888667 5.120704 20 O 3.888665 3.262935 4.155273 4.304560 4.529580 21 C 4.659238 4.109755 4.109759 4.659240 5.466430 22 H 5.636998 5.119399 5.119403 5.637000 6.366505 23 H 4.835246 4.089390 4.089395 4.835248 5.756039 6 7 8 9 10 6 H 0.000000 7 C 3.978419 0.000000 8 H 4.024159 1.068019 0.000000 9 C 3.540858 1.344711 2.245076 0.000000 10 H 3.016334 2.245076 2.900031 1.068019 0.000000 11 H 2.497121 4.204715 4.810835 3.306934 2.932625 12 H 4.301869 3.306927 2.932620 4.204708 4.810828 13 C 3.501762 3.492034 4.104799 3.181175 3.517900 14 H 4.157400 3.363381 4.200383 2.868737 3.315877 15 H 4.103912 4.597631 5.183473 4.252735 4.503932 16 C 4.004595 3.181175 3.517902 3.492032 4.104796 17 H 4.784658 2.868739 3.315881 3.363380 4.200381 18 H 4.732448 4.252735 4.503933 4.597629 5.183470 19 O 4.529584 2.261637 3.323132 1.407060 2.069253 20 O 5.120708 1.407060 2.069253 2.261637 3.323132 21 C 5.466434 2.289058 3.260210 2.289058 3.260210 22 H 6.366509 2.946272 3.845083 2.946272 3.845083 23 H 5.756042 3.045583 3.954973 3.045583 3.954973 11 12 13 14 15 11 H 0.000000 12 H 5.015058 0.000000 13 C 2.190623 3.540525 0.000000 14 H 2.482108 4.202092 1.112410 0.000000 15 H 2.518727 4.210464 1.110600 1.770202 0.000000 16 C 3.540525 2.190623 1.542652 2.184924 2.176051 17 H 4.202094 2.482107 2.184924 2.292441 2.887451 18 H 4.210463 2.518728 2.176051 2.887453 2.269966 19 O 3.470881 4.872323 3.085366 2.311014 4.018118 20 O 4.872330 3.470874 3.621626 3.268885 4.630086 21 C 4.557562 4.557555 3.464705 2.698134 4.362887 22 H 5.475021 5.475013 4.540795 3.704005 5.409049 23 H 4.543559 4.543552 3.091791 2.262198 3.795053 16 17 18 19 20 16 C 0.000000 17 H 1.112410 0.000000 18 H 1.110600 1.770202 0.000000 19 O 3.621623 3.268882 4.630084 0.000000 20 O 3.085366 2.311016 4.018119 2.331493 0.000000 21 C 3.464703 2.698132 4.362886 1.457041 1.457041 22 H 4.540793 3.704004 5.409049 2.083542 2.083542 23 H 3.091790 2.262194 3.795053 2.084222 2.084222 21 22 23 21 C 0.000000 22 H 1.098487 0.000000 23 H 1.096585 1.862752 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): 1.7728014 0.9560144 0.9131113 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 373.7760215554 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.525340011374E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 0.001088005 0.000029513 0.000328818 2 6 0.003473420 0.000074102 0.001695470 3 6 0.003473399 -0.000074098 0.001695459 4 6 0.001087997 -0.000029513 0.000328811 5 1 0.000047078 -0.000001760 0.000000148 6 1 0.000047077 0.000001760 0.000000147 7 6 -0.003106795 -0.000004370 -0.001682978 8 1 -0.000266059 -0.000001015 -0.000148765 9 6 -0.003106796 0.000004370 -0.001682977 10 1 -0.000266061 0.000001015 -0.000148766 11 1 0.000488408 0.000015836 0.000259232 12 1 0.000488411 -0.000015836 0.000259233 13 6 0.001845575 -0.000012456 0.000761231 14 1 0.000151511 0.000025700 -0.000133683 15 1 -0.000025633 -0.000006184 0.000130475 16 6 0.001845589 0.000012458 0.000761242 17 1 0.000151512 -0.000025696 -0.000133682 18 1 -0.000025631 0.000006181 0.000130476 19 8 -0.003022191 0.000008047 -0.001328188 20 8 -0.003022209 -0.000008050 -0.001328206 21 6 -0.001262061 -0.000000004 0.000103707 22 1 -0.000134989 -0.000000002 0.000166235 23 1 0.000050443 0.000000001 -0.000033438 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473420 RMS 0.001140716 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 = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004113101 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.66881 # 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 2.076165 0.730795 -0.668087 2 6 0 1.464571 1.419835 0.308064 3 6 0 1.464579 -1.419835 0.308053 4 6 0 2.076170 -0.730783 -0.668093 5 1 0 2.577339 1.223324 -1.497635 6 1 0 2.577346 -1.223303 -1.497644 7 6 0 -0.923041 0.672333 -1.207861 8 1 0 -0.435464 1.449930 -1.754020 9 6 0 -0.923039 -0.672324 -1.207867 10 1 0 -0.435458 -1.449915 -1.754031 11 1 0 1.422193 -2.508184 0.304718 12 1 0 1.422178 2.508184 0.304738 13 6 0 0.801199 -0.771323 1.486269 14 1 0 -0.245082 -1.145269 1.544401 15 1 0 1.299865 -1.135533 2.409164 16 6 0 0.801196 0.771310 1.486276 17 1 0 -0.245086 1.145252 1.544414 18 1 0 1.299863 1.135514 2.409173 19 8 0 -1.773325 -1.165751 -0.201305 20 8 0 -1.773329 1.165749 -0.201295 21 6 0 -2.410125 -0.000005 0.397491 22 1 0 -3.471307 -0.000005 0.113754 23 1 0 -2.197982 -0.000009 1.473409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342273 0.000000 3 C 2.439692 2.839670 0.000000 4 C 1.461578 2.439692 1.342273 0.000000 5 H 1.087156 2.130121 3.388957 2.181248 0.000000 6 H 2.181248 3.388957 2.130121 1.087156 2.446627 7 C 3.047952 2.925318 3.517939 3.354899 3.555308 8 H 2.829255 2.804145 4.012213 3.499007 3.032171 9 C 3.354896 3.517934 2.925321 3.047954 3.991252 10 H 3.499003 4.012208 2.804147 2.829256 4.035950 11 H 3.444563 3.928249 1.089179 2.129132 4.301975 12 H 2.129132 1.089179 3.928249 3.444563 2.496759 13 C 2.919443 2.574763 1.499611 2.503691 4.004618 14 H 3.715227 3.321326 2.127648 3.233441 4.778104 15 H 3.681752 3.312349 2.126647 3.199372 4.739116 16 C 2.503691 1.499611 2.574763 2.919443 3.501816 17 H 3.233442 2.127648 3.321327 3.715229 4.150450 18 H 3.199371 2.126646 3.312347 3.681750 4.111302 19 O 4.316637 4.174768 3.287557 3.902013 5.129954 20 O 3.902011 3.287553 4.174773 4.316639 4.540058 21 C 4.668653 4.127616 4.127620 4.668656 5.473831 22 H 5.649761 5.139708 5.139713 5.649763 6.378027 23 H 4.836157 4.097351 4.097355 4.836159 5.755635 6 7 8 9 10 6 H 0.000000 7 C 3.991256 0.000000 8 H 4.035954 1.068025 0.000000 9 C 3.555312 1.344657 2.244989 0.000000 10 H 3.032174 2.244989 2.899845 1.068025 0.000000 11 H 2.496759 4.231277 4.832800 3.340420 2.968038 12 H 4.301975 3.340413 2.968033 4.231270 4.832793 13 C 3.501816 3.509342 4.118588 3.200182 3.534028 14 H 4.150449 3.367233 4.201296 2.873723 3.317937 15 H 4.111303 4.614386 5.198854 4.270688 4.521324 16 C 4.004618 3.200182 3.534030 3.509340 4.118585 17 H 4.778106 2.873725 3.317942 3.367232 4.201294 18 H 4.739114 4.270688 4.521326 4.614384 5.198851 19 O 4.540061 2.261568 3.323038 1.406991 2.069202 20 O 5.129958 1.406991 2.069202 2.261568 3.323038 21 C 5.473835 2.289238 3.260459 2.289238 3.260459 22 H 6.378031 2.948282 3.848017 2.948282 3.848018 23 H 5.755638 3.044130 3.952859 3.044130 3.952858 11 12 13 14 15 11 H 0.000000 12 H 5.016369 0.000000 13 C 2.190521 3.540735 0.000000 14 H 2.484785 4.202885 1.112618 0.000000 15 H 2.515517 4.209542 1.110429 1.770528 0.000000 16 C 3.540735 2.190521 1.542634 2.184343 2.176338 17 H 4.202887 2.484784 2.184343 2.290521 2.887325 18 H 4.209541 2.515518 2.176338 2.887327 2.271047 19 O 3.502788 4.895419 3.103491 2.320223 4.032364 20 O 4.895426 3.502780 3.637075 3.274721 4.642727 21 C 4.581073 4.581066 3.477495 2.704523 4.370386 22 H 5.502161 5.502153 4.553355 3.710379 5.415018 23 H 4.556583 4.556576 3.096802 2.265056 3.794731 16 17 18 19 20 16 C 0.000000 17 H 1.112618 0.000000 18 H 1.110429 1.770528 0.000000 19 O 3.637072 3.274718 4.642725 0.000000 20 O 3.103491 2.320225 4.032364 2.331500 0.000000 21 C 3.477494 2.704521 4.370386 1.457064 1.457064 22 H 4.553354 3.710378 5.415018 2.083595 2.083595 23 H 3.096800 2.265053 3.794731 2.084216 2.084216 21 22 23 21 C 0.000000 22 H 1.098460 0.000000 23 H 1.096633 1.862799 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): 1.7694763 0.9476346 0.9062651 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 373.2412487300 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.532173478013E-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=4.14D-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 0.001104385 0.000023226 0.000347700 2 6 0.003009304 0.000047264 0.001423101 3 6 0.003009287 -0.000047261 0.001423091 4 6 0.001104379 -0.000023226 0.000347695 5 1 0.000056885 -0.000001435 0.000007219 6 1 0.000056884 0.000001435 0.000007218 7 6 -0.002729415 -0.000002976 -0.001405839 8 1 -0.000234935 -0.000000864 -0.000125676 9 6 -0.002729416 0.000002976 -0.001405838 10 1 -0.000234936 0.000000864 -0.000125676 11 1 0.000409378 0.000016389 0.000211822 12 1 0.000409380 -0.000016388 0.000211822 13 6 0.001725897 -0.000010720 0.000684399 14 1 0.000143868 0.000021832 -0.000099837 15 1 0.000001242 -0.000005276 0.000108277 16 6 0.001725909 0.000010723 0.000684408 17 1 0.000143870 -0.000021829 -0.000099835 18 1 0.000001245 0.000005274 0.000108279 19 8 -0.002849350 0.000001375 -0.001244634 20 8 -0.002849365 -0.000001377 -0.001244647 21 6 -0.001194605 -0.000000004 0.000071285 22 1 -0.000123513 -0.000000001 0.000152040 23 1 0.000043624 0.000000000 -0.000036374 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009304 RMS 0.001021969 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003916561 at pt 47 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.92648 # 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 2.081583 0.730821 -0.666475 2 6 0 1.478042 1.420011 0.314400 3 6 0 1.478049 -1.420011 0.314388 4 6 0 2.081587 -0.730809 -0.666481 5 1 0 2.580958 1.223281 -1.497170 6 1 0 2.580966 -1.223260 -1.497179 7 6 0 -0.935395 0.672311 -1.214073 8 1 0 -0.447966 1.449841 -1.760475 9 6 0 -0.935393 -0.672302 -1.214078 10 1 0 -0.447961 -1.449826 -1.760486 11 1 0 1.443584 -2.508634 0.315715 12 1 0 1.443569 2.508634 0.315735 13 6 0 0.809250 -0.771318 1.489358 14 1 0 -0.237969 -1.144342 1.539498 15 1 0 1.300982 -1.136033 2.415584 16 6 0 0.809247 0.771305 1.489365 17 1 0 -0.237973 1.144324 1.539511 18 1 0 1.300980 1.136014 2.415594 19 8 0 -1.783305 -1.165774 -0.205653 20 8 0 -1.783309 1.165772 -0.205643 21 6 0 -2.415734 -0.000005 0.397760 22 1 0 -3.478951 -0.000005 0.121876 23 1 0 -2.195577 -0.000009 1.472121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342148 0.000000 3 C 2.439759 2.840022 0.000000 4 C 1.461630 2.439759 1.342148 0.000000 5 H 1.087174 2.130003 3.388974 2.181258 0.000000 6 H 2.181258 3.388974 2.130003 1.087174 2.446541 7 C 3.066829 2.952958 3.541005 3.372059 3.570498 8 H 2.848235 2.831166 4.031209 3.514356 3.048777 9 C 3.372056 3.541001 2.952962 3.066831 4.004760 10 H 3.514352 4.031204 2.831167 2.848235 4.048356 11 H 3.444678 3.928797 1.089169 2.128948 4.302018 12 H 2.128948 1.089169 3.928797 3.444678 2.496480 13 C 2.919395 2.574827 1.499550 2.503622 4.004588 14 H 3.709834 3.319859 2.126407 3.227645 4.772142 15 H 3.686946 3.313562 2.127680 3.205102 4.744929 16 C 2.503622 1.499550 2.574827 2.919395 3.501805 17 H 3.227646 2.126407 3.319861 3.709836 4.144157 18 H 3.205101 2.127679 3.313560 3.686944 4.117728 19 O 4.329756 4.194415 3.312327 3.916497 5.140272 20 O 3.916495 3.312324 4.194420 4.329759 4.551722 21 C 4.678949 4.145466 4.145470 4.678951 5.482164 22 H 5.663492 5.159970 5.159974 5.663494 6.390637 23 H 4.837541 4.105149 4.105153 4.837543 5.755729 6 7 8 9 10 6 H 0.000000 7 C 4.004764 0.000000 8 H 4.048360 1.068034 0.000000 9 C 3.570501 1.344612 2.244911 0.000000 10 H 3.048780 2.244911 2.899667 1.068034 0.000000 11 H 2.496480 4.256548 4.853663 3.372227 3.001604 12 H 4.302018 3.372220 3.001599 4.256541 4.853657 13 C 3.501805 3.526527 4.132258 3.219030 3.549992 14 H 4.144156 3.371762 4.202821 2.879480 3.320740 15 H 4.117729 4.630972 5.213927 4.288458 4.538373 16 C 4.004588 3.219030 3.549994 3.526525 4.132255 17 H 4.772144 2.879482 3.320744 3.371762 4.202819 18 H 4.744927 4.288458 4.538375 4.630970 5.213924 19 O 4.551726 2.261508 3.322957 1.406909 2.069139 20 O 5.140275 1.406909 2.069139 2.261508 3.322957 21 C 5.482168 2.289414 3.260697 2.289414 3.260697 22 H 6.390640 2.950669 3.851256 2.950669 3.851256 23 H 5.755732 3.042320 3.950428 3.042320 3.950428 11 12 13 14 15 11 H 0.000000 12 H 5.017268 0.000000 13 C 2.190453 3.540881 0.000000 14 H 2.487279 4.203499 1.112802 0.000000 15 H 2.512731 4.208717 1.110276 1.770866 0.000000 16 C 3.540881 2.190453 1.542622 2.183776 2.176608 17 H 4.203500 2.487278 2.183776 2.288666 2.887199 18 H 4.208715 2.512732 2.176608 2.887201 2.272048 19 O 3.533823 4.917910 3.122499 2.331110 4.047789 20 O 4.917917 3.533816 3.653314 3.281801 4.656392 21 C 4.603726 4.603718 3.490994 2.712146 4.379059 22 H 5.528304 5.528296 4.566574 3.717946 5.422123 23 H 4.568804 4.568797 3.102290 2.268539 3.795603 16 17 18 19 20 16 C 0.000000 17 H 1.112802 0.000000 18 H 1.110276 1.770866 0.000000 19 O 3.653312 3.281798 4.656390 0.000000 20 O 3.122499 2.331112 4.047789 2.331546 0.000000 21 C 3.490992 2.712144 4.379058 1.457084 1.457084 22 H 4.566573 3.717945 5.422123 2.083629 2.083629 23 H 3.102288 2.268535 3.795603 2.084203 2.084202 21 22 23 21 C 0.000000 22 H 1.098427 0.000000 23 H 1.096686 1.862850 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 0.9391636 0.8992409 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 372.7014938973 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.538240220268E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 0.000017537 0.000357455 2 6 0.002595856 0.000029584 0.001183287 3 6 0.002595842 -0.000029581 0.001183280 4 6 0.001113709 -0.000017537 0.000357450 5 1 0.000065523 -0.000001162 0.000012979 6 1 0.000065522 0.000001163 0.000012978 7 6 -0.002394203 -0.000001948 -0.001166349 8 1 -0.000206346 -0.000000702 -0.000104819 9 6 -0.002394202 0.000001948 -0.001166348 10 1 -0.000206347 0.000000702 -0.000104820 11 1 0.000340036 0.000015010 0.000170702 12 1 0.000340039 -0.000015010 0.000170703 13 6 0.001598677 -0.000008913 0.000606873 14 1 0.000134501 0.000018214 -0.000071945 15 1 0.000021943 -0.000004429 0.000089351 16 6 0.001598688 0.000008916 0.000606881 17 1 0.000134501 -0.000018212 -0.000071944 18 1 0.000021944 0.000004428 0.000089352 19 8 -0.002664908 -0.000002518 -0.001147386 20 8 -0.002664919 0.000002516 -0.001147398 21 6 -0.001131900 -0.000000004 0.000041519 22 1 -0.000112613 -0.000000001 0.000136472 23 1 0.000034943 0.000000001 -0.000038275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664919 RMS 0.000914243 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003670694 at pt 47 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.18415 # 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 2.087701 0.730841 -0.664603 2 6 0 1.491121 1.420133 0.320306 3 6 0 1.491129 -1.420133 0.320294 4 6 0 2.087705 -0.730829 -0.664609 5 1 0 2.585534 1.223242 -1.496281 6 1 0 2.585542 -1.223220 -1.496290 7 6 0 -0.947604 0.672293 -1.219859 8 1 0 -0.460312 1.449758 -1.766494 9 6 0 -0.947602 -0.672284 -1.219864 10 1 0 -0.460306 -1.449743 -1.766505 11 1 0 1.463551 -2.508927 0.325645 12 1 0 1.463537 2.508928 0.325665 13 6 0 0.817615 -0.771315 1.492427 14 1 0 -0.230399 -1.143456 1.535553 15 1 0 1.303291 -1.136485 2.421506 16 6 0 0.817612 0.771302 1.492434 17 1 0 -0.230404 1.143439 1.535566 18 1 0 1.303288 1.136466 2.421515 19 8 0 -1.793781 -1.165811 -0.210139 20 8 0 -1.793784 1.165809 -0.210130 21 6 0 -2.421728 -0.000005 0.397907 22 1 0 -3.486939 -0.000005 0.129986 23 1 0 -2.193463 -0.000009 1.470629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.439797 2.840266 0.000000 4 C 1.461670 2.439797 1.342042 0.000000 5 H 1.087191 2.129904 3.388967 2.181262 0.000000 6 H 2.181262 3.388967 2.129904 1.087191 2.446462 7 C 3.086230 2.979724 3.563388 3.389713 3.586505 8 H 2.867642 2.857219 4.049577 3.530085 3.066186 9 C 3.389710 3.563384 2.979727 3.086232 4.019014 10 H 3.530081 4.049573 2.857220 2.867643 4.061405 11 H 3.444743 3.929161 1.089157 2.128804 4.302016 12 H 2.128804 1.089157 3.929161 3.444743 2.496268 13 C 2.919310 2.574864 1.499494 2.503513 4.004519 14 H 3.705033 3.318501 2.125339 3.222512 4.766839 15 H 3.691379 3.314607 2.128575 3.209980 4.749896 16 C 2.503513 1.499494 2.574864 2.919310 3.501745 17 H 3.222513 2.125339 3.318503 3.705034 4.138595 18 H 3.209979 2.128575 3.314606 3.691377 4.123204 19 O 4.343930 4.214150 3.337165 3.932135 5.151711 20 O 3.932133 3.337162 4.214155 4.343932 4.564637 21 C 4.690204 4.163316 4.163321 4.690206 5.491534 22 H 5.678214 5.180164 5.180168 5.678216 6.404373 23 H 4.839599 4.112932 4.112936 4.839601 5.756536 6 7 8 9 10 6 H 0.000000 7 C 4.019018 0.000000 8 H 4.061409 1.068043 0.000000 9 C 3.586509 1.344576 2.244842 0.000000 10 H 3.066190 2.244842 2.899501 1.068043 0.000000 11 H 2.496268 4.280469 4.873344 3.402281 3.033181 12 H 4.302016 3.402275 3.033176 4.280462 4.873338 13 C 3.501745 3.543515 4.145700 3.237642 3.565668 14 H 4.138594 3.376925 4.204894 2.885951 3.324193 15 H 4.123205 4.647338 5.228603 4.305994 4.554980 16 C 4.004519 3.237642 3.565670 3.543513 4.145697 17 H 4.766841 2.885953 3.324197 3.376925 4.204892 18 H 4.749894 4.305994 4.554981 4.647336 5.228600 19 O 4.564640 2.261454 3.322887 1.406816 2.069069 20 O 5.151715 1.406816 2.069069 2.261454 3.322887 21 C 5.491538 2.289583 3.260919 2.289583 3.260919 22 H 6.404377 2.953351 3.854727 2.953351 3.854727 23 H 5.756539 3.040210 3.947733 3.040210 3.947733 11 12 13 14 15 11 H 0.000000 12 H 5.017855 0.000000 13 C 2.190414 3.540980 0.000000 14 H 2.489550 4.203945 1.112961 0.000000 15 H 2.510362 4.208000 1.110143 1.771205 0.000000 16 C 3.540980 2.190414 1.542617 2.183228 2.176858 17 H 4.203947 2.489549 2.183228 2.286895 2.887068 18 H 4.207998 2.510362 2.176858 2.887070 2.272951 19 O 3.563879 4.939728 3.142252 2.343524 4.064267 20 O 4.939734 3.563872 3.670225 3.290029 4.670968 21 C 4.625506 4.625499 3.505173 2.720964 4.388885 22 H 5.553406 5.553399 4.580431 3.726681 5.430373 23 H 4.580329 4.580322 3.108372 2.272731 3.797767 16 17 18 19 20 16 C 0.000000 17 H 1.112961 0.000000 18 H 1.110143 1.771205 0.000000 19 O 3.670223 3.290026 4.670966 0.000000 20 O 3.142252 2.343526 4.064268 2.331621 0.000000 21 C 3.505171 2.720962 4.388884 1.457101 1.457101 22 H 4.580429 3.726680 5.430373 2.083644 2.083644 23 H 3.108370 2.272727 3.797766 2.084184 2.084184 21 22 23 21 C 0.000000 22 H 1.098388 0.000000 23 H 1.096740 1.862902 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 0.9306233 0.8920530 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 372.1578312643 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.543621780555E-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=1.19D-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 0.001113981 0.000012505 0.000358570 2 6 0.002231802 0.000018451 0.000974803 3 6 0.002231789 -0.000018448 0.000974797 4 6 0.001113976 -0.000012504 0.000358567 5 1 0.000072732 -0.000000927 0.000017469 6 1 0.000072731 0.000000927 0.000017468 7 6 -0.002096861 -0.000001176 -0.000959722 8 1 -0.000180380 -0.000000544 -0.000086233 9 6 -0.002096861 0.000001175 -0.000959723 10 1 -0.000180380 0.000000544 -0.000086233 11 1 0.000280269 0.000012542 0.000135700 12 1 0.000280271 -0.000012542 0.000135701 13 6 0.001466204 -0.000007151 0.000529476 14 1 0.000123991 0.000014902 -0.000049832 15 1 0.000036787 -0.000003649 0.000073243 16 6 0.001466214 0.000007153 0.000529483 17 1 0.000123991 -0.000014900 -0.000049831 18 1 0.000036789 0.000003647 0.000073244 19 8 -0.002472793 -0.000004325 -0.001040982 20 8 -0.002472801 0.000004323 -0.001040990 21 6 -0.001073788 -0.000000003 0.000014147 22 1 -0.000102581 -0.000000001 0.000119932 23 1 0.000024915 0.000000000 -0.000039054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472801 RMS 0.000816590 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 = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003412047 at pt 47 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.44182 # 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 2.094556 0.730856 -0.662482 2 6 0 1.503798 1.420217 0.325760 3 6 0 1.503806 -1.420216 0.325749 4 6 0 2.094560 -0.730844 -0.662488 5 1 0 2.591142 1.223206 -1.494956 6 1 0 2.591150 -1.223184 -1.494965 7 6 0 -0.959659 0.672278 -1.225203 8 1 0 -0.472456 1.449682 -1.772025 9 6 0 -0.959656 -0.672269 -1.225208 10 1 0 -0.472451 -1.449667 -1.772037 11 1 0 1.482077 -2.509108 0.334492 12 1 0 1.482062 2.509108 0.334512 13 6 0 0.826223 -0.771314 1.495424 14 1 0 -0.222460 -1.142620 1.532487 15 1 0 1.306687 -1.136884 2.426920 16 6 0 0.826220 0.771301 1.495431 17 1 0 -0.222464 1.142603 1.532500 18 1 0 1.306685 1.136865 2.426929 19 8 0 -1.804700 -1.165858 -0.214700 20 8 0 -1.804704 1.165856 -0.214690 21 6 0 -2.428145 -0.000005 0.397909 22 1 0 -3.495271 -0.000005 0.137907 23 1 0 -2.191835 -0.000009 1.468943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341952 0.000000 3 C 2.439815 2.840433 0.000000 4 C 1.461699 2.439815 1.341952 0.000000 5 H 1.087207 2.129821 3.388944 2.181262 0.000000 6 H 2.181262 3.388944 2.129821 1.087207 2.446390 7 C 3.106173 3.005581 3.585058 3.407881 3.603398 8 H 2.887446 2.882213 4.067257 3.546172 3.084427 9 C 3.407878 3.585054 3.005585 3.106175 4.034075 10 H 3.546169 4.067253 2.882215 2.887447 4.075122 11 H 3.444772 3.929395 1.089144 2.128692 4.301985 12 H 2.128692 1.089144 3.929395 3.444772 2.496108 13 C 2.919202 2.574885 1.499445 2.503378 4.004425 14 H 3.700860 3.317272 2.124446 3.218083 4.762237 15 H 3.695077 3.315493 2.129332 3.214040 4.754047 16 C 2.503378 1.499445 2.574885 2.919202 3.501654 17 H 3.218084 2.124446 3.317273 3.700861 4.133807 18 H 3.214039 2.129332 3.315491 3.695075 4.127768 19 O 4.359154 4.233916 3.361993 3.948921 5.164311 20 O 3.948920 3.361990 4.233921 4.359157 4.578846 21 C 4.702489 4.181197 4.181202 4.702491 5.502038 22 H 5.693939 5.200290 5.200294 5.693941 6.419261 23 H 4.842549 4.120875 4.120879 4.842551 5.758283 6 7 8 9 10 6 H 0.000000 7 C 4.034079 0.000000 8 H 4.075127 1.068053 0.000000 9 C 3.603401 1.344548 2.244783 0.000000 10 H 3.084431 2.244783 2.899349 1.068053 0.000000 11 H 2.496108 4.303015 4.891792 3.430554 3.062688 12 H 4.301985 3.430548 3.062683 4.303009 4.891786 13 C 3.501654 3.560217 4.158800 3.255920 3.580924 14 H 4.133807 3.382628 4.207414 2.893021 3.328160 15 H 4.127769 4.663410 5.242787 4.323219 4.571040 16 C 4.004425 3.255921 3.580926 3.560215 4.158797 17 H 4.762239 2.893024 3.328165 3.382628 4.207413 18 H 4.754044 4.323219 4.571041 4.663408 5.242784 19 O 4.578849 2.261406 3.322828 1.406718 2.068993 20 O 5.164315 1.406718 2.068993 2.261406 3.322828 21 C 5.502041 2.289740 3.261123 2.289740 3.261123 22 H 6.419264 2.956241 3.858347 2.956241 3.858348 23 H 5.758286 3.037870 3.944838 3.037870 3.944838 11 12 13 14 15 11 H 0.000000 12 H 5.018217 0.000000 13 C 2.190396 3.541047 0.000000 14 H 2.491571 4.204243 1.113094 0.000000 15 H 2.508389 4.207397 1.110032 1.771534 0.000000 16 C 3.541047 2.190396 1.542615 2.182704 2.177083 17 H 4.204245 2.491570 2.182704 2.285224 2.886928 18 H 4.207395 2.508390 2.177083 2.886930 2.273749 19 O 3.592887 4.960829 3.162585 2.357263 4.081633 20 O 4.960836 3.592880 3.687668 3.299271 4.686307 21 C 4.646445 4.646438 3.519996 2.730913 4.399813 22 H 5.577475 5.577468 4.594897 3.736538 5.439749 23 H 4.591317 4.591310 3.115170 2.277726 3.801297 16 17 18 19 20 16 C 0.000000 17 H 1.113094 0.000000 18 H 1.110032 1.771534 0.000000 19 O 3.687666 3.299268 4.686305 0.000000 20 O 3.162586 2.357265 4.081634 2.331714 0.000000 21 C 3.519994 2.730911 4.399812 1.457116 1.457116 22 H 4.594896 3.736537 5.439749 2.083644 2.083644 23 H 3.115169 2.277723 3.801297 2.084163 2.084163 21 22 23 21 C 0.000000 22 H 1.098344 0.000000 23 H 1.096794 1.862955 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): 1.7614917 0.9220383 0.8847189 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 371.6116117736 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.548392421134E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 0.001103892 0.000008257 0.000352005 2 6 0.001915157 0.000011799 0.000795925 3 6 0.001915147 -0.000011797 0.000795920 4 6 0.001103888 -0.000008256 0.000352002 5 1 0.000078321 -0.000000720 0.000020766 6 1 0.000078320 0.000000720 0.000020766 7 6 -0.001833388 -0.000000591 -0.000781700 8 1 -0.000156992 -0.000000399 -0.000069842 9 6 -0.001833387 0.000000589 -0.000781699 10 1 -0.000156993 0.000000399 -0.000069843 11 1 0.000229723 0.000009686 0.000106485 12 1 0.000229725 -0.000009686 0.000106486 13 6 0.001331036 -0.000005556 0.000453109 14 1 0.000112870 0.000011955 -0.000033157 15 1 0.000046275 -0.000002933 0.000059542 16 6 0.001331045 0.000005559 0.000453115 17 1 0.000112871 -0.000011953 -0.000033156 18 1 0.000046277 0.000002932 0.000059543 19 8 -0.002277093 -0.000004705 -0.000929758 20 8 -0.002277099 0.000004703 -0.000929765 21 6 -0.001020024 -0.000000003 -0.000010944 22 1 -0.000093652 -0.000000001 0.000102869 23 1 0.000014082 0.000000000 -0.000038671 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277099 RMS 0.000728186 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 = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003175990 at pt 47 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.69949 # 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 2.102168 0.730866 -0.660129 2 6 0 1.516080 1.420274 0.330753 3 6 0 1.516088 -1.420274 0.330741 4 6 0 2.102172 -0.730855 -0.660135 5 1 0 2.597838 1.223173 -1.493195 6 1 0 2.597846 -1.223152 -1.493205 7 6 0 -0.971545 0.672267 -1.230084 8 1 0 -0.484359 1.449614 -1.777023 9 6 0 -0.971543 -0.672258 -1.230090 10 1 0 -0.484353 -1.449599 -1.777034 11 1 0 1.499203 -2.509213 0.342276 12 1 0 1.499189 2.509213 0.342296 13 6 0 0.834996 -0.771315 1.498290 14 1 0 -0.214247 -1.141842 1.530168 15 1 0 1.311019 -1.137228 2.431822 16 6 0 0.834993 0.771302 1.498298 17 1 0 -0.214251 1.141825 1.530181 18 1 0 1.311017 1.137208 2.431832 19 8 0 -1.816005 -1.165909 -0.219266 20 8 0 -1.816009 1.165907 -0.219256 21 6 0 -2.435029 -0.000005 0.397745 22 1 0 -3.503954 -0.000005 0.145451 23 1 0 -2.190906 -0.000009 1.467079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341875 0.000000 3 C 2.439819 2.840548 0.000000 4 C 1.461721 2.439819 1.341875 0.000000 5 H 1.087223 2.129750 3.388914 2.181261 0.000000 6 H 2.181261 3.388914 2.129750 1.087223 2.446325 7 C 3.126659 3.030513 3.605998 3.426563 3.621219 8 H 2.907605 2.906086 4.084202 3.562586 3.103509 9 C 3.426560 3.605994 3.030516 3.126661 4.049984 10 H 3.562583 4.084198 2.906087 2.907606 4.089521 11 H 3.444778 3.929540 1.089131 2.128605 4.301937 12 H 2.128605 1.089131 3.929540 3.444778 2.495989 13 C 2.919084 2.574895 1.499401 2.503233 4.004321 14 H 3.697325 3.316182 2.123725 3.214364 4.758345 15 H 3.698088 3.316226 2.129955 3.217338 4.757432 16 C 2.503233 1.499401 2.574895 2.919084 3.501548 17 H 3.214365 2.123725 3.316184 3.697327 4.129802 18 H 3.217337 2.129955 3.316225 3.698087 4.131481 19 O 4.375409 4.253664 3.386747 3.966832 5.178091 20 O 3.966830 3.386744 4.253669 4.375411 4.594372 21 C 4.715869 4.199160 4.199164 4.715871 5.513762 22 H 5.710669 5.220371 5.220375 5.710671 6.435309 23 H 4.846615 4.129187 4.129191 4.846617 5.761204 6 7 8 9 10 6 H 0.000000 7 C 4.049988 0.000000 8 H 4.089525 1.068064 0.000000 9 C 3.621222 1.344525 2.244732 0.000000 10 H 3.103512 2.244732 2.899212 1.068064 0.000000 11 H 2.495989 4.324202 4.908997 3.457068 3.090106 12 H 4.301937 3.457062 3.090101 4.324196 4.908991 13 C 3.501548 3.576528 4.171438 3.273752 3.595623 14 H 4.129801 3.388729 4.210239 2.900522 3.332455 15 H 4.131482 4.679095 5.256378 4.340033 4.586438 16 C 4.004321 3.273753 3.595625 3.576526 4.171436 17 H 4.758347 2.900525 3.332460 3.388729 4.210238 18 H 4.757430 4.340033 4.586439 4.679094 5.256375 19 O 4.594375 2.261362 3.322777 1.406618 2.068918 20 O 5.178095 1.406618 2.068917 2.261362 3.322777 21 C 5.513765 2.289882 3.261307 2.289882 3.261307 22 H 6.435312 2.959247 3.862027 2.959247 3.862028 23 H 5.761207 3.035372 3.941815 3.035372 3.941815 11 12 13 14 15 11 H 0.000000 12 H 5.018426 0.000000 13 C 2.190394 3.541093 0.000000 14 H 2.493331 4.204414 1.113201 0.000000 15 H 2.506783 4.206906 1.109942 1.771846 0.000000 16 C 3.541093 2.190394 1.542618 2.182210 2.177282 17 H 4.204416 2.493330 2.182210 2.283667 2.886778 18 H 4.206904 2.506784 2.177282 2.886779 2.274435 19 O 3.620828 4.981203 3.183318 2.372073 4.099680 20 O 4.981210 3.620822 3.705486 3.309355 4.702228 21 C 4.666624 4.666617 3.535418 2.741906 4.411759 22 H 5.600575 5.600568 4.609944 3.747453 5.450205 23 H 4.601977 4.601970 3.122815 2.283626 3.806242 16 17 18 19 20 16 C 0.000000 17 H 1.113201 0.000000 18 H 1.109942 1.771846 0.000000 19 O 3.705483 3.309353 4.702227 0.000000 20 O 3.183319 2.372075 4.099681 2.331816 0.000000 21 C 3.535417 2.741904 4.411759 1.457129 1.457129 22 H 4.609943 3.747453 5.450205 2.083632 2.083632 23 H 3.122813 2.283623 3.806242 2.084139 2.084139 21 22 23 21 C 0.000000 22 H 1.098296 0.000000 23 H 1.096846 1.863007 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): 1.7595426 0.9134342 0.8772589 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 371.0644104545 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.552619328417E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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 0.001083039 0.000004867 0.000339034 2 6 0.001643132 0.000008018 0.000644416 3 6 0.001643123 -0.000008016 0.000644411 4 6 0.001083036 -0.000004866 0.000339032 5 1 0.000082192 -0.000000550 0.000022995 6 1 0.000082192 0.000000550 0.000022995 7 6 -0.001600059 -0.000000145 -0.000628494 8 1 -0.000136071 -0.000000274 -0.000055508 9 6 -0.001600059 0.000000143 -0.000628495 10 1 -0.000136071 0.000000274 -0.000055508 11 1 0.000187791 0.000006948 0.000082574 12 1 0.000187793 -0.000006948 0.000082575 13 6 0.001195806 -0.000004219 0.000378747 14 1 0.000101585 0.000009415 -0.000021417 15 1 0.000051053 -0.000002280 0.000047896 16 6 0.001195813 0.000004222 0.000378751 17 1 0.000101586 -0.000009413 -0.000021415 18 1 0.000051054 0.000002279 0.000047897 19 8 -0.002081851 -0.000004236 -0.000817672 20 8 -0.002081857 0.000004234 -0.000817678 21 6 -0.000970237 -0.000000002 -0.000033741 22 1 -0.000085970 -0.000000001 0.000085753 23 1 0.000002981 0.000000000 -0.000037148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081857 RMS 0.000648311 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002979325 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.95716 # 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 2.110544 0.730874 -0.657570 2 6 0 1.527994 1.420315 0.335285 3 6 0 1.528002 -1.420314 0.335273 4 6 0 2.110548 -0.730862 -0.657575 5 1 0 2.605657 1.223144 -1.491009 6 1 0 2.605665 -1.223123 -1.491019 7 6 0 -0.983248 0.672258 -1.234480 8 1 0 -0.495979 1.449553 -1.781440 9 6 0 -0.983245 -0.672249 -1.234485 10 1 0 -0.495974 -1.449538 -1.781451 11 1 0 1.515027 -2.509269 0.349047 12 1 0 1.515013 2.509270 0.349068 13 6 0 0.843848 -0.771318 1.500961 14 1 0 -0.205862 -1.141125 1.528418 15 1 0 1.316093 -1.137516 2.436215 16 6 0 0.843845 0.771305 1.500968 17 1 0 -0.205866 1.141108 1.528432 18 1 0 1.316091 1.137496 2.436224 19 8 0 -1.827635 -1.165961 -0.223767 20 8 0 -1.827639 1.165959 -0.223758 21 6 0 -2.442425 -0.000005 0.397391 22 1 0 -3.513002 -0.000005 0.152417 23 1 0 -2.190896 -0.000009 1.465056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341810 0.000000 3 C 2.439816 2.840629 0.000000 4 C 1.461736 2.439816 1.341810 0.000000 5 H 1.087239 2.129691 3.388882 2.181258 0.000000 6 H 2.181258 3.388882 2.129691 1.087239 2.446267 7 C 3.147667 3.054519 3.626204 3.445742 3.639989 8 H 2.928062 2.928796 4.100379 3.579283 3.123421 9 C 3.445739 3.626200 3.054522 3.147669 4.066761 10 H 3.579280 4.100375 2.928797 2.928062 4.104595 11 H 3.444771 3.929630 1.089119 2.128536 4.301882 12 H 2.128536 1.089119 3.929630 3.444771 2.495898 13 C 2.918964 2.574900 1.499364 2.503087 4.004215 14 H 3.694409 3.315237 2.123164 3.211330 4.755140 15 H 3.700478 3.316822 2.130455 3.219948 4.760124 16 C 2.503087 1.499364 2.574900 2.918964 3.501438 17 H 3.211331 2.123164 3.315239 3.694411 4.126550 18 H 3.219947 2.130455 3.316820 3.700476 4.134426 19 O 4.392655 4.273360 3.411381 3.985823 5.193053 20 O 3.985822 3.411378 4.273365 4.392658 4.611216 21 C 4.730397 4.217273 4.217277 4.730399 5.526779 22 H 5.728397 5.240457 5.240461 5.728399 6.452514 23 H 4.852022 4.138097 4.138101 4.852024 5.765531 6 7 8 9 10 6 H 0.000000 7 C 4.066765 0.000000 8 H 4.104599 1.068075 0.000000 9 C 3.639993 1.344508 2.244690 0.000000 10 H 3.123424 2.244690 2.899092 1.068075 0.000000 11 H 2.495898 4.344083 4.924977 3.481894 3.115474 12 H 4.301882 3.481888 3.115469 4.344076 4.924971 13 C 3.501438 3.592329 4.183487 3.291011 3.609617 14 H 4.126549 3.395040 4.213187 2.908231 3.336843 15 H 4.134427 4.694278 5.269264 4.356314 4.601049 16 C 4.004215 3.291011 3.609619 3.592327 4.183484 17 H 4.755142 2.908233 3.336848 3.395040 4.213186 18 H 4.760122 4.356314 4.601051 4.694277 5.269261 19 O 4.611219 2.261322 3.322735 1.406519 2.068844 20 O 5.193057 1.406519 2.068844 2.261322 3.322735 21 C 5.526783 2.290009 3.261469 2.290009 3.261469 22 H 6.452517 2.962275 3.865676 2.962276 3.865676 23 H 5.765534 3.032796 3.938745 3.032796 3.938745 11 12 13 14 15 11 H 0.000000 12 H 5.018539 0.000000 13 C 2.190402 3.541126 0.000000 14 H 2.494834 4.204481 1.113285 0.000000 15 H 2.505505 4.206518 1.109872 1.772133 0.000000 16 C 3.541126 2.190402 1.542623 2.181749 2.177453 17 H 4.204483 2.494833 2.181749 2.282233 2.886616 18 H 4.206517 2.505505 2.177453 2.886618 2.275011 19 O 3.647737 5.000876 3.204256 2.387660 4.118172 20 O 5.000882 3.647730 3.723512 3.320078 4.718527 21 C 4.686169 4.686162 3.551392 2.753833 4.424612 22 H 5.622823 5.622816 4.625541 3.759349 5.461668 23 H 4.612563 4.612556 3.131434 2.290529 3.812617 16 17 18 19 20 16 C 0.000000 17 H 1.113285 0.000000 18 H 1.109872 1.772133 0.000000 19 O 3.723509 3.320076 4.718525 0.000000 20 O 3.204257 2.387663 4.118174 2.331919 0.000000 21 C 3.551391 2.753832 4.424612 1.457141 1.457141 22 H 4.625541 3.759349 5.461668 2.083609 2.083609 23 H 3.131433 2.290526 3.812617 2.084113 2.084113 21 22 23 21 C 0.000000 22 H 1.098247 0.000000 23 H 1.096893 1.863058 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): 1.7579798 0.9048371 0.8696940 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 370.5179671806 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.556363002131E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 0.001051946 0.000002365 0.000321098 2 6 0.001412047 0.000005930 0.000517612 3 6 0.001412041 -0.000005928 0.000517608 4 6 0.001051943 -0.000002364 0.000321096 5 1 0.000084367 -0.000000414 0.000024307 6 1 0.000084367 0.000000414 0.000024307 7 6 -0.001393506 0.000000195 -0.000496757 8 1 -0.000117430 -0.000000174 -0.000043036 9 6 -0.001393506 -0.000000197 -0.000496756 10 1 -0.000117431 0.000000174 -0.000043036 11 1 0.000153658 0.000004644 0.000063384 12 1 0.000153659 -0.000004644 0.000063385 13 6 0.001063049 -0.000003177 0.000307356 14 1 0.000090482 0.000007301 -0.000013965 15 1 0.000051894 -0.000001713 0.000038007 16 6 0.001063056 0.000003179 0.000307360 17 1 0.000090483 -0.000007300 -0.000013964 18 1 0.000051895 0.000001713 0.000038007 19 8 -0.001890814 -0.000003382 -0.000708166 20 8 -0.001890819 0.000003380 -0.000708171 21 6 -0.000923922 -0.000000002 -0.000054127 22 1 -0.000079569 -0.000000001 0.000069049 23 1 -0.000007891 0.000000000 -0.000034597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890819 RMS 0.000576331 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 = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002807946 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.21483 # 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 2.119675 0.730879 -0.654833 2 6 0 1.539582 1.420345 0.339365 3 6 0 1.539589 -1.420345 0.339353 4 6 0 2.119680 -0.730867 -0.654839 5 1 0 2.614613 1.223118 -1.488416 6 1 0 2.614621 -1.223097 -1.488425 7 6 0 -0.994745 0.672252 -1.238361 8 1 0 -0.507275 1.449501 -1.785228 9 6 0 -0.994743 -0.672243 -1.238367 10 1 0 -0.507270 -1.449486 -1.785240 11 1 0 1.529694 -2.509299 0.354881 12 1 0 1.529680 2.509299 0.354901 13 6 0 0.852688 -0.771321 1.503367 14 1 0 -0.197412 -1.140471 1.527023 15 1 0 1.321681 -1.137751 2.440103 16 6 0 0.852685 0.771308 1.503374 17 1 0 -0.197416 1.140454 1.527036 18 1 0 1.321680 1.137731 2.440112 19 8 0 -1.839529 -1.166009 -0.228139 20 8 0 -1.839533 1.166007 -0.228129 21 6 0 -2.450384 -0.000005 0.396824 22 1 0 -3.522434 -0.000005 0.158609 23 1 0 -2.192026 -0.000009 1.462900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341753 0.000000 3 C 2.439809 2.840690 0.000000 4 C 1.461746 2.439809 1.341753 0.000000 5 H 1.087255 2.129641 3.388851 2.181254 0.000000 6 H 2.181254 3.388851 2.129641 1.087255 2.446215 7 C 3.169157 3.077609 3.645682 3.465383 3.659706 8 H 2.948742 2.950317 4.115765 3.596203 3.144127 9 C 3.465380 3.645677 3.077612 3.169159 4.084405 10 H 3.596200 4.115760 2.950319 2.948743 4.120325 11 H 3.444757 3.929687 1.089110 2.128482 4.301829 12 H 2.128482 1.089110 3.929687 3.444757 2.495828 13 C 2.918850 2.574903 1.499331 2.502949 4.004114 14 H 3.692064 3.314432 2.122749 3.208927 4.752569 15 H 3.702324 3.317294 2.130843 3.221959 4.762209 16 C 2.502949 1.499331 2.574903 2.918850 3.501332 17 H 3.208928 2.122749 3.314434 3.692066 4.123990 18 H 3.221958 2.130843 3.317292 3.702322 4.136702 19 O 4.410845 4.292981 3.435866 4.005840 5.209185 20 O 4.005838 3.435863 4.292985 4.410847 4.629363 21 C 4.746116 4.235626 4.235630 4.746118 5.541151 22 H 5.747110 5.260615 5.260619 5.747112 6.470863 23 H 4.858987 4.147846 4.147850 4.858989 5.771488 6 7 8 9 10 6 H 0.000000 7 C 4.084409 0.000000 8 H 4.120329 1.068086 0.000000 9 C 3.659709 1.344494 2.244656 0.000000 10 H 3.144130 2.244656 2.898988 1.068086 0.000000 11 H 2.495828 4.362737 4.939778 3.505138 3.138876 12 H 4.301829 3.505132 3.138871 4.362731 4.939773 13 C 3.501332 3.607490 4.194808 3.307555 3.622752 14 H 4.123989 3.401331 4.216038 2.915880 3.341046 15 H 4.136703 4.708826 5.281324 4.371917 4.614733 16 C 4.004114 3.307556 3.622754 3.607488 4.194805 17 H 4.752571 2.915882 3.341051 3.401331 4.216038 18 H 4.762207 4.371917 4.614735 4.708824 5.281321 19 O 4.629366 2.261286 3.322698 1.406424 2.068776 20 O 5.209189 1.406424 2.068776 2.261286 3.322698 21 C 5.541154 2.290118 3.261608 2.290118 3.261608 22 H 6.470866 2.965243 3.869206 2.965243 3.869206 23 H 5.771491 3.030218 3.935708 3.030218 3.935708 11 12 13 14 15 11 H 0.000000 12 H 5.018598 0.000000 13 C 2.190417 3.541152 0.000000 14 H 2.496098 4.204466 1.113347 0.000000 15 H 2.504509 4.206222 1.109820 1.772390 0.000000 16 C 3.541152 2.190417 1.542629 2.181321 2.177596 17 H 4.204468 2.496097 2.181321 2.280925 2.886445 18 H 4.206221 2.504509 2.177596 2.886447 2.275483 19 O 3.673690 5.019900 3.225201 2.403704 4.136854 20 O 5.019907 3.673684 3.741574 3.331210 4.734981 21 C 4.705246 4.705239 3.567864 2.766568 4.438236 22 H 5.644384 5.644377 4.641658 3.772133 5.474042 23 H 4.623358 4.623351 3.141153 2.298532 3.820409 16 17 18 19 20 16 C 0.000000 17 H 1.113347 0.000000 18 H 1.109820 1.772390 0.000000 19 O 3.741571 3.331208 4.734979 0.000000 20 O 3.225202 2.403707 4.136856 2.332017 0.000000 21 C 3.567863 2.766567 4.438236 1.457151 1.457151 22 H 4.641658 3.772133 5.474042 2.083581 2.083581 23 H 3.141151 2.298529 3.820409 2.084088 2.084088 21 22 23 21 C 0.000000 22 H 1.098197 0.000000 23 H 1.096935 1.863105 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): 1.7568250 0.8962730 0.8620461 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 369.9741438988 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.559677843215E-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 0.001011968 0.000000706 0.000299688 2 6 0.001217497 0.000004710 0.000412542 3 6 0.001217490 -0.000004708 0.000412538 4 6 0.001011967 -0.000000704 0.000299687 5 1 0.000084972 -0.000000318 0.000024877 6 1 0.000084972 0.000000318 0.000024878 7 6 -0.001210676 0.000000464 -0.000383534 8 1 -0.000100871 -0.000000102 -0.000032221 9 6 -0.001210676 -0.000000466 -0.000383533 10 1 -0.000100871 0.000000102 -0.000032221 11 1 0.000126342 0.000002900 0.000048258 12 1 0.000126343 -0.000002900 0.000048259 13 6 0.000935048 -0.000002423 0.000239838 14 1 0.000079811 0.000005602 -0.000010055 15 1 0.000049636 -0.000001228 0.000029624 16 6 0.000935055 0.000002425 0.000239842 17 1 0.000079812 -0.000005601 -0.000010054 18 1 0.000049638 0.000001227 0.000029625 19 8 -0.001707259 -0.000002465 -0.000604043 20 8 -0.001707264 0.000002462 -0.000604047 21 6 -0.000880478 -0.000000001 -0.000071933 22 1 -0.000074362 -0.000000001 0.000053194 23 1 -0.000018092 0.000000000 -0.000031210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707264 RMS 0.000511688 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 = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002625899 at pt 47 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.47251 # 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 2.129544 0.730882 -0.651951 2 6 0 1.550898 1.420370 0.343009 3 6 0 1.550905 -1.420370 0.342997 4 6 0 2.129548 -0.730870 -0.651957 5 1 0 2.624704 1.223096 -1.485438 6 1 0 2.624711 -1.223074 -1.485448 7 6 0 -1.006011 0.672247 -1.241694 8 1 0 -0.518200 1.449457 -1.788336 9 6 0 -1.006008 -0.672238 -1.241700 10 1 0 -0.518195 -1.449442 -1.788347 11 1 0 1.543379 -2.509314 0.359868 12 1 0 1.543365 2.509315 0.359888 13 6 0 0.861423 -0.771324 1.505437 14 1 0 -0.189004 -1.139877 1.525740 15 1 0 1.327536 -1.137940 2.443493 16 6 0 0.861420 0.771312 1.505444 17 1 0 -0.189008 1.139860 1.525754 18 1 0 1.327534 1.137920 2.443503 19 8 0 -1.851629 -1.166053 -0.232317 20 8 0 -1.851633 1.166051 -0.232308 21 6 0 -2.458952 -0.000005 0.396021 22 1 0 -3.532275 -0.000006 0.163839 23 1 0 -2.194502 -0.000009 1.460638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341704 0.000000 3 C 2.439801 2.840740 0.000000 4 C 1.461752 2.439801 1.341704 0.000000 5 H 1.087271 2.129600 3.388824 2.181250 0.000000 6 H 2.181250 3.388824 2.129600 1.087271 2.446170 7 C 3.191071 3.099799 3.664438 3.485435 3.680344 8 H 2.969557 2.970630 4.130337 3.613275 3.165570 9 C 3.485432 3.664434 3.099802 3.191073 4.102897 10 H 3.613271 4.130333 2.970632 2.969557 4.136668 11 H 3.444741 3.929728 1.089101 2.128438 4.301779 12 H 2.128438 1.089101 3.929728 3.444741 2.495773 13 C 2.918746 2.574906 1.499304 2.502824 4.004024 14 H 3.690223 3.313756 2.122461 3.207076 4.750557 15 H 3.703713 3.317661 2.131137 3.223467 4.763784 16 C 2.502824 1.499304 2.574906 2.918746 3.501236 17 H 3.207077 2.122462 3.313758 3.690225 4.122036 18 H 3.223466 2.131136 3.317659 3.703711 4.138415 19 O 4.429920 4.312514 3.460189 4.026817 5.226461 20 O 4.026815 3.460186 4.312518 4.429923 4.648783 21 C 4.763059 4.254312 4.254316 4.763061 5.556925 22 H 5.766793 5.280929 5.280933 5.766795 6.490337 23 H 4.867710 4.158676 4.158680 4.867712 5.779281 6 7 8 9 10 6 H 0.000000 7 C 4.102901 0.000000 8 H 4.136672 1.068097 0.000000 9 C 3.680348 1.344484 2.244628 0.000000 10 H 3.165573 2.244628 2.898899 1.068097 0.000000 11 H 2.495773 4.380265 4.953459 3.526931 3.160418 12 H 4.301779 3.526925 3.160414 4.380258 4.953454 13 C 3.501236 3.621869 4.205255 3.323233 3.634860 14 H 4.122035 3.407343 4.218545 2.923167 3.344753 15 H 4.138416 4.722586 5.292423 4.386679 4.627335 16 C 4.004023 3.323234 3.634862 3.621867 4.205252 17 H 4.750559 2.923170 3.344758 3.407343 4.218545 18 H 4.763781 4.386680 4.627337 4.722585 5.292421 19 O 4.648786 2.261252 3.322668 1.406336 2.068716 20 O 5.226465 1.406336 2.068716 2.261252 3.322668 21 C 5.556928 2.290212 3.261728 2.290212 3.261728 22 H 6.490341 2.968073 3.872541 2.968073 3.872541 23 H 5.779284 3.027712 3.932781 3.027712 3.932781 11 12 13 14 15 11 H 0.000000 12 H 5.018629 0.000000 13 C 2.190434 3.541175 0.000000 14 H 2.497152 4.204392 1.113391 0.000000 15 H 2.503747 4.206003 1.109783 1.772616 0.000000 16 C 3.541175 2.190434 1.542636 2.180928 2.177715 17 H 4.204394 2.497151 2.180927 2.279738 2.886265 18 H 4.206001 2.503748 2.177715 2.886267 2.275860 19 O 3.698799 5.038355 3.245959 2.419870 4.155459 20 O 5.038361 3.698793 3.759501 3.342510 4.751358 21 C 4.724044 4.724037 3.584777 2.779971 4.452474 22 H 5.665449 5.665443 4.658261 3.785702 5.487211 23 H 4.634659 4.634652 3.152080 2.307717 3.829574 16 17 18 19 20 16 C 0.000000 17 H 1.113391 0.000000 18 H 1.109783 1.772616 0.000000 19 O 3.759499 3.342508 4.751356 0.000000 20 O 3.245960 2.419873 4.155461 2.332104 0.000000 21 C 3.584776 2.779970 4.452475 1.457161 1.457161 22 H 4.658260 3.785702 5.487211 2.083549 2.083549 23 H 3.152078 2.307714 3.829575 2.084063 2.084063 21 22 23 21 C 0.000000 22 H 1.098149 0.000000 23 H 1.096970 1.863149 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): 1.7561028 0.8877673 0.8543372 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 369.4349128925 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.562612887026E-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 0.000965067 -0.000000222 0.000276236 2 6 0.001054599 0.000003842 0.000326116 3 6 0.001054594 -0.000003840 0.000326113 4 6 0.000965066 0.000000224 0.000276235 5 1 0.000084224 -0.000000263 0.000024894 6 1 0.000084223 0.000000263 0.000024894 7 6 -0.001048865 0.000000668 -0.000286258 8 1 -0.000086186 -0.000000061 -0.000022856 9 6 -0.001048865 -0.000000670 -0.000286259 10 1 -0.000086187 0.000000061 -0.000022856 11 1 0.000104764 0.000001703 0.000036513 12 1 0.000104765 -0.000001703 0.000036514 13 6 0.000813723 -0.000001927 0.000176967 14 1 0.000069745 0.000004286 -0.000008895 15 1 0.000045129 -0.000000824 0.000022530 16 6 0.000813729 0.000001929 0.000176971 17 1 0.000069746 -0.000004285 -0.000008893 18 1 0.000045132 0.000000823 0.000022530 19 8 -0.001533874 -0.000001679 -0.000507417 20 8 -0.001533878 0.000001677 -0.000507422 21 6 -0.000839229 -0.000000001 -0.000086968 22 1 -0.000070155 0.000000000 0.000038568 23 1 -0.000027268 0.000000000 -0.000027255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533878 RMS 0.000453883 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002397240 at pt 47 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.73018 # OF POINTS ALONG THE PATH = 50 # 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 2.140122 0.730884 -0.648960 2 6 0 1.561998 1.420391 0.346234 3 6 0 1.562005 -1.420390 0.346222 4 6 0 2.140126 -0.730872 -0.648965 5 1 0 2.635916 1.223076 -1.482103 6 1 0 2.635923 -1.223054 -1.482113 7 6 0 -1.017011 0.672243 -1.244440 8 1 0 -0.528698 1.449420 -1.790704 9 6 0 -1.017009 -0.672234 -1.244446 10 1 0 -0.528693 -1.449405 -1.790716 11 1 0 1.556269 -2.509323 0.364104 12 1 0 1.556255 2.509324 0.364124 13 6 0 0.869958 -0.771328 1.507097 14 1 0 -0.180745 -1.139340 1.524316 15 1 0 1.333400 -1.138089 2.446390 16 6 0 0.869955 0.771315 1.507104 17 1 0 -0.180749 1.139324 1.524330 18 1 0 1.333399 1.138069 2.446400 19 8 0 -1.863883 -1.166090 -0.236247 20 8 0 -1.863887 1.166088 -0.236237 21 6 0 -2.468171 -0.000005 0.394964 22 1 0 -3.542550 -0.000006 0.167941 23 1 0 -2.198509 -0.000009 1.458303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341662 0.000000 3 C 2.439792 2.840781 0.000000 4 C 1.461756 2.439792 1.341662 0.000000 5 H 1.087287 2.129566 3.388801 2.181247 0.000000 6 H 2.181247 3.388801 2.129566 1.087287 2.446130 7 C 3.213336 3.121099 3.682478 3.505829 3.701861 8 H 2.990397 2.989708 4.144069 3.630408 3.187671 9 C 3.505827 3.682474 3.121102 3.213337 4.122201 10 H 3.630405 4.144065 2.989710 2.990398 4.153570 11 H 3.444724 3.929759 1.089095 2.128400 4.301734 12 H 2.128400 1.089095 3.929759 3.444724 2.495728 13 C 2.918653 2.574908 1.499281 2.502712 4.003944 14 H 3.688806 3.313194 2.122281 3.205690 4.749015 15 H 3.704734 3.317941 2.131352 3.224571 4.764946 16 C 2.502712 1.499281 2.574908 2.918653 3.501152 17 H 3.205691 2.122281 3.313196 3.688808 4.120589 18 H 3.224570 2.131352 3.317939 3.704732 4.139676 19 O 4.449820 4.331954 3.484343 4.048684 5.244851 20 O 4.048683 3.484341 4.331959 4.449823 4.669438 21 C 4.781249 4.273424 4.273428 4.781251 5.574137 22 H 5.787426 5.301484 5.301487 5.787428 6.510916 23 H 4.878368 4.170808 4.170812 4.878370 5.789092 6 7 8 9 10 6 H 0.000000 7 C 4.122205 0.000000 8 H 4.153574 1.068109 0.000000 9 C 3.701865 1.344477 2.244607 0.000000 10 H 3.187674 2.244607 2.898825 1.068109 0.000000 11 H 2.495728 4.396765 4.966078 3.547405 3.180210 12 H 4.301734 3.547400 3.180206 4.396759 4.966072 13 C 3.501152 3.635314 4.214671 3.337881 3.645762 14 H 4.120588 3.412797 4.220439 2.929773 3.347633 15 H 4.139677 4.735395 5.302413 4.400422 4.638682 16 C 4.003944 3.337882 3.645764 3.635312 4.214669 17 H 4.749018 2.929776 3.347638 3.412798 4.220439 18 H 4.764943 4.400423 4.638684 4.735394 5.302410 19 O 4.669442 2.261220 3.322642 1.406256 2.068665 20 O 5.244855 1.406256 2.068665 2.261220 3.322642 21 C 5.574141 2.290290 3.261830 2.290290 3.261830 22 H 6.510919 2.970705 3.875620 2.970705 3.875620 23 H 5.789095 3.025339 3.930032 3.025339 3.930032 11 12 13 14 15 11 H 0.000000 12 H 5.018647 0.000000 13 C 2.190453 3.541195 0.000000 14 H 2.498032 4.204279 1.113421 0.000000 15 H 2.503173 4.205843 1.109759 1.772811 0.000000 16 C 3.541195 2.190453 1.542643 2.180567 2.177811 17 H 4.204281 2.498031 2.180567 2.278664 2.886079 18 H 4.205841 2.503173 2.177811 2.886081 2.276157 19 O 3.723189 5.056328 3.266339 2.435826 4.173721 20 O 5.056335 3.723182 3.777129 3.353731 4.767427 21 C 4.742757 4.742750 3.602066 2.793892 4.467160 22 H 5.686221 5.686215 4.675308 3.799943 5.501041 23 H 4.646750 4.646743 3.164301 2.318146 3.840042 16 17 18 19 20 16 C 0.000000 17 H 1.113421 0.000000 18 H 1.109759 1.772811 0.000000 19 O 3.777126 3.353729 4.767426 0.000000 20 O 3.266340 2.435830 4.173723 2.332178 0.000000 21 C 3.602065 2.793892 4.467161 1.457171 1.457171 22 H 4.675308 3.799943 5.501042 2.083518 2.083518 23 H 3.164300 2.318144 3.840042 2.084039 2.084039 21 22 23 21 C 0.000000 22 H 1.098104 0.000000 23 H 1.096998 1.863191 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): 1.7558407 0.8793460 0.8465899 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 368.9023785434 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.565212567540E-01 A.U. after 9 cycles NFock= 8 Conv=0.78D-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 0.000913509 -0.000000559 0.000252044 2 6 0.000918363 0.000003030 0.000255307 3 6 0.000918360 -0.000003029 0.000255306 4 6 0.000913507 0.000000560 0.000252043 5 1 0.000082389 -0.000000248 0.000024539 6 1 0.000082389 0.000000248 0.000024539 7 6 -0.000905725 0.000000830 -0.000202729 8 1 -0.000073181 -0.000000056 -0.000014742 9 6 -0.000905722 -0.000000832 -0.000202726 10 1 -0.000073181 0.000000056 -0.000014741 11 1 0.000087836 0.000000961 0.000027487 12 1 0.000087836 -0.000000961 0.000027487 13 6 0.000700566 -0.000001647 0.000119336 14 1 0.000060411 0.000003304 -0.000009707 15 1 0.000039166 -0.000000496 0.000016520 16 6 0.000700573 0.000001649 0.000119340 17 1 0.000060411 -0.000003304 -0.000009707 18 1 0.000039166 0.000000496 0.000016520 19 8 -0.001372679 -0.000001092 -0.000419741 20 8 -0.001372678 0.000001090 -0.000419741 21 6 -0.000799487 -0.000000001 -0.000099060 22 1 -0.000066668 0.000000000 0.000025473 23 1 -0.000035162 0.000000000 -0.000023048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372679 RMS 0.000402472 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 = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002112008 at pt 47 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.98785 # 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 2.151380 0.730885 -0.645890 2 6 0 1.572932 1.420409 0.349055 3 6 0 1.572940 -1.420409 0.349043 4 6 0 2.151384 -0.730873 -0.645896 5 1 0 2.648229 1.223058 -1.478435 6 1 0 2.648237 -1.223037 -1.478445 7 6 0 -1.027703 0.672240 -1.246554 8 1 0 -0.538702 1.449389 -1.792267 9 6 0 -1.027701 -0.672231 -1.246560 10 1 0 -0.538697 -1.449374 -1.792279 11 1 0 1.568540 -2.509330 0.367679 12 1 0 1.568526 2.509330 0.367700 13 6 0 0.878201 -0.771331 1.508275 14 1 0 -0.172740 -1.138854 1.522503 15 1 0 1.339021 -1.138204 2.448796 16 6 0 0.878198 0.771319 1.508283 17 1 0 -0.172744 1.138837 1.522516 18 1 0 1.339020 1.138184 2.448806 19 8 0 -1.876241 -1.166120 -0.239879 20 8 0 -1.876245 1.166118 -0.239869 21 6 0 -2.478072 -0.000005 0.393643 22 1 0 -3.553281 -0.000006 0.170781 23 1 0 -2.204195 -0.000009 1.455925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341626 0.000000 3 C 2.439785 2.840818 0.000000 4 C 1.461758 2.439785 1.341626 0.000000 5 H 1.087303 2.129538 3.388782 2.181244 0.000000 6 H 2.181244 3.388782 2.129538 1.087303 2.446095 7 C 3.235862 3.141501 3.699791 3.526487 3.724197 8 H 3.011141 3.007508 4.156920 3.647502 3.210334 9 C 3.526484 3.699787 3.141504 3.235864 4.142264 10 H 3.647499 4.156916 3.007509 3.011141 4.170958 11 H 3.444708 3.929786 1.089089 2.128368 4.301696 12 H 2.128368 1.089089 3.929786 3.444708 2.495690 13 C 2.918572 2.574912 1.499261 2.502615 4.003877 14 H 3.687734 3.312730 2.122187 3.204677 4.747855 15 H 3.705469 3.318152 2.131506 3.225363 4.765788 16 C 2.502615 1.499261 2.574912 2.918572 3.501080 17 H 3.204678 2.122187 3.312732 3.687736 4.119550 18 H 3.225362 2.131506 3.318150 3.705467 4.140587 19 O 4.470481 4.351295 3.508324 4.071369 5.264316 20 O 4.071368 3.508321 4.351300 4.470483 4.691284 21 C 4.800693 4.293041 4.293045 4.800695 5.592810 22 H 5.808985 5.322351 5.322355 5.808986 6.532574 23 H 4.891100 4.184428 4.184432 4.891102 5.801068 6 7 8 9 10 6 H 0.000000 7 C 4.142267 0.000000 8 H 4.170962 1.068122 0.000000 9 C 3.724201 1.344471 2.244591 0.000000 10 H 3.210337 2.244591 2.898763 1.068122 0.000000 11 H 2.495690 4.412325 4.977679 3.566674 3.198339 12 H 4.301696 3.566668 3.198334 4.412319 4.977674 13 C 3.501080 3.647664 4.222890 3.351328 3.655270 14 H 4.119549 3.417411 4.221449 2.935371 3.349347 15 H 4.140588 4.747074 5.311130 4.412954 4.648588 16 C 4.003877 3.351329 3.655273 3.647663 4.222887 17 H 4.747857 2.935374 3.349352 3.417412 4.221449 18 H 4.765786 4.412955 4.648590 4.747073 5.311128 19 O 4.691288 2.261190 3.322621 1.406184 2.068623 20 O 5.264319 1.406184 2.068623 2.261190 3.322621 21 C 5.592813 2.290356 3.261917 2.290356 3.261917 22 H 6.532577 2.973095 3.878400 2.973096 3.878400 23 H 5.801070 3.023152 3.927515 3.023152 3.927515 11 12 13 14 15 11 H 0.000000 12 H 5.018660 0.000000 13 C 2.190472 3.541215 0.000000 14 H 2.498776 4.204144 1.113442 0.000000 15 H 2.502741 4.205727 1.109744 1.772976 0.000000 16 C 3.541215 2.190472 1.542650 2.180237 2.177889 17 H 4.204146 2.498775 2.180237 2.277691 2.885887 18 H 4.205725 2.502742 2.177889 2.885889 2.276388 19 O 3.746979 5.073904 3.286160 2.451254 4.191380 20 O 5.073911 3.746973 3.794297 3.364636 4.782965 21 C 4.761560 4.761554 3.619657 2.808177 4.482115 22 H 5.706884 5.706878 4.692746 3.814732 5.515385 23 H 4.659882 4.659876 3.177868 2.329852 3.851709 16 17 18 19 20 16 C 0.000000 17 H 1.113441 0.000000 18 H 1.109744 1.772976 0.000000 19 O 3.794294 3.364635 4.782964 0.000000 20 O 3.286161 2.451257 4.191382 2.332238 0.000000 21 C 3.619656 2.808176 4.482116 1.457181 1.457181 22 H 4.692745 3.814732 5.515386 2.083489 2.083489 23 H 3.177866 2.329849 3.851710 2.084016 2.084016 21 22 23 21 C 0.000000 22 H 1.098062 0.000000 23 H 1.097020 1.863231 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): 1.7560679 0.8710363 0.8388285 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 368.3788165178 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.567517382529E-01 A.U. after 9 cycles NFock= 8 Conv=0.80D-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 0.000859608 -0.000000449 0.000228260 2 6 0.000803997 0.000002130 0.000197306 3 6 0.000803996 -0.000002129 0.000197305 4 6 0.000859609 0.000000450 0.000228260 5 1 0.000079759 -0.000000276 0.000023987 6 1 0.000079760 0.000000276 0.000023988 7 6 -0.000779257 0.000000943 -0.000131095 8 1 -0.000061697 -0.000000088 -0.000007712 9 6 -0.000779263 -0.000000945 -0.000131101 10 1 -0.000061698 0.000000088 -0.000007713 11 1 0.000074540 0.000000555 0.000020580 12 1 0.000074540 -0.000000554 0.000020580 13 6 0.000596613 -0.000001547 0.000067328 14 1 0.000051902 0.000002600 -0.000011788 15 1 0.000032426 -0.000000227 0.000011395 16 6 0.000596615 0.000001549 0.000067330 17 1 0.000051903 -0.000002599 -0.000011784 18 1 0.000032430 0.000000226 0.000011395 19 8 -0.001224952 -0.000000679 -0.000341782 20 8 -0.001224958 0.000000677 -0.000341789 21 6 -0.000760665 -0.000000001 -0.000108151 22 1 -0.000063587 0.000000000 0.000014123 23 1 -0.000041620 0.000000000 -0.000018922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224958 RMS 0.000357031 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001813560 at pt 47 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.24551 # 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 2.163281 0.730885 -0.642771 2 6 0 1.583738 1.420426 0.351483 3 6 0 1.583745 -1.420425 0.351472 4 6 0 2.163285 -0.730873 -0.642776 5 1 0 2.661619 1.223043 -1.474456 6 1 0 2.661626 -1.223022 -1.474465 7 6 0 -1.038035 0.672238 -1.247989 8 1 0 -0.548136 1.449363 -1.792957 9 6 0 -1.038033 -0.672229 -1.247994 10 1 0 -0.548131 -1.449348 -1.792968 11 1 0 1.580341 -2.509335 0.370670 12 1 0 1.580328 2.509336 0.370691 13 6 0 0.886059 -0.771335 1.508903 14 1 0 -0.165089 -1.138411 1.520071 15 1 0 1.344165 -1.138293 2.450706 16 6 0 0.886057 0.771322 1.508910 17 1 0 -0.165093 1.138395 1.520085 18 1 0 1.344164 1.138273 2.450716 19 8 0 -1.888655 -1.166143 -0.243173 20 8 0 -1.888659 1.166141 -0.243163 21 6 0 -2.488670 -0.000005 0.392052 22 1 0 -3.564474 -0.000006 0.172263 23 1 0 -2.211659 -0.000009 1.453537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341595 0.000000 3 C 2.439778 2.840851 0.000000 4 C 1.461758 2.439778 1.341595 0.000000 5 H 1.087318 2.129517 3.388768 2.181242 0.000000 6 H 2.181242 3.388768 2.129517 1.087318 2.446064 7 C 3.258551 3.160979 3.716349 3.547316 3.747281 8 H 3.031653 3.023962 4.168834 3.664444 3.233449 9 C 3.547314 3.716345 3.160982 3.258552 4.163024 10 H 3.664441 4.168830 3.023963 3.031654 4.188749 11 H 3.444693 3.929810 1.089085 2.128339 4.301662 12 H 2.128339 1.089085 3.929810 3.444693 2.495657 13 C 2.918502 2.574915 1.499244 2.502532 4.003821 14 H 3.686931 3.312347 2.122164 3.203954 4.746992 15 H 3.705992 3.318309 2.131615 3.225923 4.766392 16 C 2.502532 1.499244 2.574915 2.918502 3.501021 17 H 3.203955 2.122164 3.312349 3.686933 4.118827 18 H 3.225922 2.131615 3.318307 3.705989 4.141237 19 O 4.491835 4.370523 3.532114 4.094797 5.284814 20 O 4.094796 3.532111 4.370527 4.491838 4.714271 21 C 4.821380 4.313210 4.313214 4.821382 5.612947 22 H 5.831437 5.343579 5.343582 5.831439 6.555285 23 H 4.905998 4.199666 4.199670 4.905999 5.815311 6 7 8 9 10 6 H 0.000000 7 C 4.163027 0.000000 8 H 4.188753 1.068136 0.000000 9 C 3.747284 1.344467 2.244580 0.000000 10 H 3.233452 2.244580 2.898712 1.068136 0.000000 11 H 2.495657 4.427004 4.988285 3.584818 3.214856 12 H 4.301662 3.584812 3.214851 4.426998 4.988280 13 C 3.501021 3.658755 4.229739 3.363396 3.663189 14 H 4.118826 3.420912 4.221309 2.939649 3.349572 15 H 4.141238 4.757441 5.318406 4.424078 4.656856 16 C 4.003821 3.363397 3.663192 3.658754 4.229737 17 H 4.746995 2.939653 3.349577 3.420913 4.221310 18 H 4.766389 4.424079 4.656859 4.757440 5.318404 19 O 4.714274 2.261162 3.322604 1.406121 2.068593 20 O 5.284818 1.406121 2.068593 2.261162 3.322604 21 C 5.612951 2.290412 3.261994 2.290412 3.261994 22 H 6.555289 2.975218 3.880858 2.975218 3.880858 23 H 5.815314 3.021184 3.925266 3.021184 3.925266 11 12 13 14 15 11 H 0.000000 12 H 5.018671 0.000000 13 C 2.190490 3.541233 0.000000 14 H 2.499417 4.204000 1.113455 0.000000 15 H 2.502416 4.205643 1.109736 1.773114 0.000000 16 C 3.541233 2.190490 1.542657 2.179934 2.177952 17 H 4.204002 2.499415 2.179934 2.276806 2.885693 18 H 4.205641 2.502417 2.177952 2.885695 2.276566 19 O 3.770266 5.091151 3.305251 2.465862 4.208193 20 O 5.091157 3.770260 3.810854 3.375003 4.797760 21 C 4.780591 4.780585 3.637458 2.822662 4.497153 22 H 5.727585 5.727579 4.710499 3.829931 5.530076 23 H 4.674248 4.674241 3.192784 2.342827 3.864444 16 17 18 19 20 16 C 0.000000 17 H 1.113455 0.000000 18 H 1.109736 1.773114 0.000000 19 O 3.810852 3.375002 4.797759 0.000000 20 O 3.305252 2.465866 4.208196 2.332284 0.000000 21 C 3.637458 2.822662 4.497154 1.457192 1.457192 22 H 4.710499 3.829931 5.530078 2.083467 2.083467 23 H 3.192783 2.342824 3.864445 2.083993 2.083993 21 22 23 21 C 0.000000 22 H 1.098026 0.000000 23 H 1.097035 1.863269 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): 1.7568153 0.8628678 0.8310798 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 367.8667000566 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.569564366515E-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 0.000805311 -0.000000010 0.000205757 2 6 0.000707382 0.000001063 0.000149720 3 6 0.000707380 -0.000001062 0.000149719 4 6 0.000805314 0.000000012 0.000205759 5 1 0.000076574 -0.000000343 0.000023380 6 1 0.000076573 0.000000343 0.000023380 7 6 -0.000667834 0.000001027 -0.000069860 8 1 -0.000051600 -0.000000163 -0.000001621 9 6 -0.000667826 -0.000001029 -0.000069852 10 1 -0.000051599 0.000000162 -0.000001620 11 1 0.000063998 0.000000373 0.000015280 12 1 0.000064000 -0.000000373 0.000015281 13 6 0.000502460 -0.000001601 0.000021131 14 1 0.000044296 0.000002120 -0.000014549 15 1 0.000025460 0.000000001 0.000006973 16 6 0.000502469 0.000001603 0.000021137 17 1 0.000044296 -0.000002118 -0.000014548 18 1 0.000025462 -0.000000002 0.000006974 19 8 -0.001091323 -0.000000352 -0.000273803 20 8 -0.001091323 0.000000350 -0.000273801 21 6 -0.000722271 0.000000000 -0.000114269 22 1 -0.000060596 0.000000000 0.000004620 23 1 -0.000046604 0.000000000 -0.000015190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091323 RMS 0.000317148 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001614407 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.50316 # 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 2.175785 0.730885 -0.639627 2 6 0 1.594433 1.420441 0.353524 3 6 0 1.594441 -1.420440 0.353513 4 6 0 2.175789 -0.730873 -0.639633 5 1 0 2.676054 1.223029 -1.470181 6 1 0 2.676061 -1.223008 -1.470191 7 6 0 -1.047950 0.672236 -1.248697 8 1 0 -0.556919 1.449342 -1.792703 9 6 0 -1.047948 -0.672227 -1.248702 10 1 0 -0.556913 -1.449327 -1.792715 11 1 0 1.591784 -2.509341 0.373137 12 1 0 1.591770 2.509341 0.373158 13 6 0 0.893445 -0.771338 1.508917 14 1 0 -0.157887 -1.138007 1.516822 15 1 0 1.348624 -1.138362 2.452109 16 6 0 0.893442 0.771325 1.508924 17 1 0 -0.157891 1.137991 1.516836 18 1 0 1.348623 1.138342 2.452118 19 8 0 -1.901082 -1.166160 -0.246098 20 8 0 -1.901086 1.166158 -0.246089 21 6 0 -2.499958 -0.000005 0.390199 22 1 0 -3.576123 -0.000006 0.172339 23 1 0 -2.220942 -0.000008 1.451169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341569 0.000000 3 C 2.439772 2.840881 0.000000 4 C 1.461758 2.439772 1.341569 0.000000 5 H 1.087334 2.129501 3.388757 2.181240 0.000000 6 H 2.181240 3.388757 2.129501 1.087334 2.446037 7 C 3.281292 3.179483 3.732104 3.568217 3.771025 8 H 3.051792 3.038988 4.179741 3.681114 3.256892 9 C 3.568214 3.732100 3.179486 3.281293 4.184404 10 H 3.681111 4.179737 3.038989 3.051793 4.206850 11 H 3.444679 3.929831 1.089081 2.128312 4.301633 12 H 2.128312 1.089081 3.929831 3.444679 2.495630 13 C 2.918443 2.574919 1.499229 2.502461 4.003776 14 H 3.686334 3.312030 2.122195 3.203452 4.746357 15 H 3.706361 3.318426 2.131690 3.226316 4.766823 16 C 2.502461 1.499229 2.574919 2.918443 3.500973 17 H 3.203453 2.122195 3.312032 3.686336 4.118343 18 H 3.226315 2.131689 3.318424 3.706359 4.141700 19 O 4.513811 4.389610 3.555682 4.118886 5.306296 20 O 4.118885 3.555679 4.389615 4.513814 4.738338 21 C 4.843275 4.333942 4.333945 4.843277 5.634529 22 H 5.854736 5.365179 5.365183 5.854738 6.579012 23 H 4.923092 4.216585 4.216589 4.923094 5.831867 6 7 8 9 10 6 H 0.000000 7 C 4.184408 0.000000 8 H 4.206854 1.068152 0.000000 9 C 3.771029 1.344464 2.244572 0.000000 10 H 3.256895 2.244572 2.898668 1.068152 0.000000 11 H 2.495630 4.440830 4.997895 3.601879 3.229774 12 H 4.301633 3.601873 3.229770 4.440824 4.997889 13 C 3.500973 3.668426 4.235052 3.373913 3.669330 14 H 4.118341 3.423052 4.219782 2.942326 3.348011 15 H 4.141701 4.766319 5.324071 4.433603 4.663293 16 C 4.003776 3.373914 3.669332 3.668425 4.235050 17 H 4.746360 2.942330 3.348017 3.423054 4.219782 18 H 4.766820 4.433605 4.663295 4.766318 5.324069 19 O 4.738341 2.261137 3.322591 1.406066 2.068574 20 O 5.306300 1.406066 2.068574 2.261137 3.322591 21 C 5.634533 2.290461 3.262065 2.290461 3.262065 22 H 6.579016 2.977064 3.882988 2.977064 3.882988 23 H 5.831870 3.019453 3.923302 3.019453 3.923301 11 12 13 14 15 11 H 0.000000 12 H 5.018682 0.000000 13 C 2.190508 3.541251 0.000000 14 H 2.499984 4.203857 1.113467 0.000000 15 H 2.502166 4.205579 1.109733 1.773228 0.000000 16 C 3.541251 2.190508 1.542663 2.179657 2.178002 17 H 4.203860 2.499983 2.179657 2.275998 2.885499 18 H 4.205577 2.502167 2.178002 2.885501 2.276704 19 O 3.793112 5.108112 3.323453 2.479397 4.223941 20 O 5.108118 3.793106 3.826661 3.384638 4.811621 21 C 4.799938 4.799932 3.655361 2.837186 4.512085 22 H 5.748421 5.748414 4.728470 3.845389 5.544938 23 H 4.689965 4.689959 3.209001 2.357020 3.878083 16 17 18 19 20 16 C 0.000000 17 H 1.113467 0.000000 18 H 1.109733 1.773228 0.000000 19 O 3.826659 3.384637 4.811620 0.000000 20 O 3.323455 2.479401 4.223944 2.332318 0.000000 21 C 3.655361 2.837186 4.512086 1.457204 1.457204 22 H 4.728470 3.845389 5.544939 2.083451 2.083451 23 H 3.209000 2.357018 3.878084 2.083971 2.083971 21 22 23 21 C 0.000000 22 H 1.097996 0.000000 23 H 1.097045 1.863309 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): 1.7581119 0.8548721 0.8233735 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 367.3686719124 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.571387333276E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-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 0.000752227 0.000000685 0.000185229 2 6 0.000624985 -0.000000196 0.000110503 3 6 0.000624984 0.000000198 0.000110502 4 6 0.000752226 -0.000000684 0.000185229 5 1 0.000073061 -0.000000456 0.000022843 6 1 0.000073062 0.000000456 0.000022844 7 6 -0.000570077 0.000001075 -0.000017801 8 1 -0.000042785 -0.000000284 0.000003646 9 6 -0.000570084 -0.000001077 -0.000017807 10 1 -0.000042785 0.000000284 0.000003646 11 1 0.000055497 0.000000335 0.000011178 12 1 0.000055496 -0.000000335 0.000011177 13 6 0.000418336 -0.000001799 -0.000019241 14 1 0.000037650 0.000001823 -0.000017523 15 1 0.000018673 0.000000207 0.000003086 16 6 0.000418343 0.000001801 -0.000019236 17 1 0.000037651 -0.000001822 -0.000017522 18 1 0.000018675 -0.000000207 0.000003086 19 8 -0.000971770 -0.000000014 -0.000215555 20 8 -0.000971775 0.000000012 -0.000215561 21 6 -0.000683988 -0.000000001 -0.000117582 22 1 -0.000057432 0.000000000 -0.000003046 23 1 -0.000050170 0.000000000 -0.000012093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971775 RMS 0.000282396 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 = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001688203 at pt 96 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 8.76081 # 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 2.188848 0.730885 -0.636478 2 6 0 1.605018 1.420454 0.355179 3 6 0 1.605025 -1.420453 0.355167 4 6 0 2.188853 -0.730873 -0.636484 5 1 0 2.691496 1.223017 -1.465623 6 1 0 2.691504 -1.222995 -1.465632 7 6 0 -1.057388 0.672235 -1.248639 8 1 0 -0.564970 1.449322 -1.791449 9 6 0 -1.057385 -0.672226 -1.248644 10 1 0 -0.564965 -1.449308 -1.791461 11 1 0 1.602935 -2.509346 0.375121 12 1 0 1.602921 2.509346 0.375141 13 6 0 0.900278 -0.771341 1.508265 14 1 0 -0.151218 -1.137635 1.512601 15 1 0 1.352224 -1.138416 2.452990 16 6 0 0.900275 0.771328 1.508272 17 1 0 -0.151221 1.137619 1.512616 18 1 0 1.352224 1.138395 2.453000 19 8 0 -1.913476 -1.166172 -0.248634 20 8 0 -1.913480 1.166169 -0.248625 21 6 0 -2.511900 -0.000005 0.388098 22 1 0 -3.588196 -0.000006 0.171013 23 1 0 -2.232017 -0.000009 1.448845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341547 0.000000 3 C 2.439767 2.840907 0.000000 4 C 1.461757 2.439767 1.341547 0.000000 5 H 1.087350 2.129492 3.388750 2.181239 0.000000 6 H 2.181239 3.388750 2.129492 1.087350 2.446012 7 C 3.303972 3.196947 3.746996 3.589084 3.795336 8 H 3.071421 3.052490 4.189565 3.697395 3.280540 9 C 3.589081 3.746992 3.196950 3.303974 4.206321 10 H 3.697392 4.189561 3.052491 3.071421 4.225165 11 H 3.444665 3.929851 1.089077 2.128288 4.301608 12 H 2.128288 1.089077 3.929851 3.444665 2.495606 13 C 2.918393 2.574923 1.499216 2.502401 4.003739 14 H 3.685895 3.311768 2.122270 3.203116 4.745895 15 H 3.706621 3.318513 2.131740 3.226591 4.767131 16 C 2.502401 1.499216 2.574923 2.918393 3.500935 17 H 3.203118 2.122270 3.311771 3.685897 4.118038 18 H 3.226590 2.131740 3.318511 3.706619 4.142030 19 O 4.536332 4.408517 3.578978 4.143550 5.328700 20 O 4.143549 3.578976 4.408521 4.536335 4.763414 21 C 4.866312 4.355204 4.355207 4.866314 5.657507 22 H 5.878817 5.387123 5.387126 5.878819 6.603703 23 H 4.942350 4.235169 4.235173 4.942352 5.850717 6 7 8 9 10 6 H 0.000000 7 C 4.206325 0.000000 8 H 4.225170 1.068168 0.000000 9 C 3.795339 1.344461 2.244566 0.000000 10 H 3.280544 2.244566 2.898630 1.068168 0.000000 11 H 2.495606 4.453804 5.006485 3.617862 3.243076 12 H 4.301608 3.617856 3.243072 4.453798 5.006479 13 C 3.500935 3.676531 4.238679 3.382723 3.673522 14 H 4.118037 3.423627 4.216668 2.943166 3.344421 15 H 4.142032 4.773546 5.327972 4.441357 4.667722 16 C 4.003739 3.382724 3.673524 3.676530 4.238678 17 H 4.745898 2.943170 3.344427 3.423629 4.216669 18 H 4.767128 4.441359 4.667725 4.773546 5.327970 19 O 4.763418 2.261114 3.322583 1.406020 2.068565 20 O 5.328704 1.406020 2.068565 2.261114 3.322583 21 C 5.657511 2.290506 3.262133 2.290506 3.262133 22 H 6.603706 2.978642 3.884805 2.978642 3.884805 23 H 5.850720 3.017960 3.921621 3.017961 3.921621 11 12 13 14 15 11 H 0.000000 12 H 5.018692 0.000000 13 C 2.190526 3.541268 0.000000 14 H 2.500501 4.203724 1.113478 0.000000 15 H 2.501969 4.205529 1.109733 1.773321 0.000000 16 C 3.541268 2.190526 1.542669 2.179403 2.178043 17 H 4.203726 2.500499 2.179403 2.275255 2.885305 18 H 4.205526 2.501970 2.178043 2.885308 2.276811 19 O 3.815538 5.124800 3.340627 2.491650 4.238436 20 O 5.124806 3.815532 3.841593 3.393376 4.824381 21 C 4.819629 4.819623 3.673239 2.851584 4.526722 22 H 5.769427 5.769420 4.746535 3.860943 5.559779 23 H 4.707070 4.707064 3.226415 2.372337 3.892436 16 17 18 19 20 16 C 0.000000 17 H 1.113478 0.000000 18 H 1.109733 1.773321 0.000000 19 O 3.841591 3.393375 4.824381 0.000000 20 O 3.340629 2.491654 4.238439 2.332341 0.000000 21 C 3.673239 2.851585 4.526724 1.457218 1.457218 22 H 4.746535 3.860944 5.559781 2.083443 2.083443 23 H 3.226414 2.372335 3.892437 2.083949 2.083948 21 22 23 21 C 0.000000 22 H 1.097970 0.000000 23 H 1.097051 1.863351 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): 1.7599826 0.8470825 0.8157418 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 366.8874464737 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.573016931563E-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 0.000701397 0.000001581 0.000167085 2 6 0.000554127 -0.000001662 0.000078095 3 6 0.000554127 0.000001664 0.000078095 4 6 0.000701399 -0.000001580 0.000167085 5 1 0.000069366 -0.000000612 0.000022457 6 1 0.000069365 0.000000612 0.000022456 7 6 -0.000484913 0.000001097 0.000025985 8 1 -0.000035184 -0.000000454 0.000008165 9 6 -0.000484902 -0.000001099 0.000025995 10 1 -0.000035184 0.000000454 0.000008165 11 1 0.000048504 0.000000389 0.000007965 12 1 0.000048505 -0.000000388 0.000007965 13 6 0.000344132 -0.000002128 -0.000053931 14 1 0.000031989 0.000001660 -0.000020390 15 1 0.000012332 0.000000410 -0.000000396 16 6 0.000344138 0.000002129 -0.000053927 17 1 0.000031989 -0.000001659 -0.000020388 18 1 0.000012333 -0.000000410 -0.000000395 19 8 -0.000865704 0.000000428 -0.000166449 20 8 -0.000865701 -0.000000430 -0.000166446 21 6 -0.000645744 0.000000000 -0.000118432 22 1 -0.000053925 -0.000000001 -0.000008970 23 1 -0.000052446 0.000000000 -0.000009789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865704 RMS 0.000252316 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002207147 at pt 13 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.01845 # 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 2.202418 0.730885 -0.633337 2 6 0 1.615474 1.420465 0.356449 3 6 0 1.615482 -1.420465 0.356437 4 6 0 2.202422 -0.730873 -0.633342 5 1 0 2.707895 1.223006 -1.460786 6 1 0 2.707902 -1.222984 -1.460796 7 6 0 -1.066294 0.672233 -1.247790 8 1 0 -0.572223 1.449305 -1.789155 9 6 0 -1.066292 -0.672224 -1.247795 10 1 0 -0.572218 -1.449290 -1.789166 11 1 0 1.613826 -2.509350 0.376650 12 1 0 1.613812 2.509351 0.376671 13 6 0 0.906488 -0.771343 1.506909 14 1 0 -0.145150 -1.137292 1.507301 15 1 0 1.354834 -1.138457 2.453337 16 6 0 0.906486 0.771331 1.506917 17 1 0 -0.145153 1.137277 1.507315 18 1 0 1.354834 1.138437 2.453347 19 8 0 -1.925790 -1.166179 -0.250770 20 8 0 -1.925794 1.166176 -0.250761 21 6 0 -2.524437 -0.000005 0.385774 22 1 0 -3.600641 -0.000006 0.168338 23 1 0 -2.244795 -0.000008 1.446589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341528 0.000000 3 C 2.439764 2.840930 0.000000 4 C 1.461757 2.439764 1.341528 0.000000 5 H 1.087365 2.129487 3.388746 2.181239 0.000000 6 H 2.181239 3.388746 2.129487 1.087365 2.445989 7 C 3.326481 3.213303 3.760964 3.609814 3.820108 8 H 3.090417 3.064386 4.198237 3.713183 3.304271 9 C 3.609811 3.760960 3.213306 3.326482 4.228682 10 H 3.713180 4.198232 3.064388 3.090417 4.243599 11 H 3.444653 3.929868 1.089075 2.128266 4.301586 12 H 2.128266 1.089075 3.929868 3.444653 2.495586 13 C 2.918351 2.574926 1.499205 2.502351 4.003712 14 H 3.685579 3.311553 2.122381 3.202909 4.745568 15 H 3.706803 3.318578 2.131773 3.226782 4.767351 16 C 2.502351 1.499205 2.574926 2.918351 3.500906 17 H 3.202911 2.122381 3.311556 3.685581 4.117871 18 H 3.226780 2.131773 3.318576 3.706801 4.142265 19 O 4.559310 4.427188 3.601940 4.168692 5.351951 20 O 4.168690 3.601937 4.427193 4.559313 4.789412 21 C 4.890393 4.376924 4.376927 4.890395 5.681798 22 H 5.903590 5.409343 5.409346 5.903592 6.629286 23 H 4.963668 4.255330 4.255334 4.963670 5.871774 6 7 8 9 10 6 H 0.000000 7 C 4.228686 0.000000 8 H 4.243603 1.068187 0.000000 9 C 3.820111 1.344458 2.244563 0.000000 10 H 3.304275 2.244563 2.898595 1.068187 0.000000 11 H 2.495586 4.465907 5.014027 3.632752 3.254731 12 H 4.301586 3.632746 3.254727 4.465901 5.014022 13 C 3.500906 3.682954 4.240507 3.389702 3.675635 14 H 4.117869 3.422486 4.211828 2.941996 3.338626 15 H 4.142266 4.778996 5.329990 4.447201 4.670008 16 C 4.003712 3.389704 3.675638 3.682953 4.240505 17 H 4.745571 2.942001 3.338632 3.422488 4.211829 18 H 4.767348 4.447203 4.670011 4.778995 5.329988 19 O 4.789415 2.261092 3.322578 1.405982 2.068568 20 O 5.351954 1.405982 2.068568 2.261092 3.322578 21 C 5.681802 2.290549 3.262200 2.290549 3.262200 22 H 6.629289 2.979972 3.886334 2.979972 3.886334 23 H 5.871777 3.016695 3.920210 3.016695 3.920210 11 12 13 14 15 11 H 0.000000 12 H 5.018701 0.000000 13 C 2.190543 3.541285 0.000000 14 H 2.500982 4.203603 1.113491 0.000000 15 H 2.501809 4.205486 1.109735 1.773397 0.000000 16 C 3.541285 2.190543 1.542674 2.179170 2.178076 17 H 4.203606 2.500980 2.179170 2.274569 2.885114 18 H 4.205484 2.501811 2.178076 2.885117 2.276894 19 O 3.837531 5.141204 3.356655 2.502464 4.251524 20 O 5.141211 3.837525 3.855543 3.401094 4.835908 21 C 4.839640 4.839633 3.690956 2.865702 4.540884 22 H 5.790584 5.790578 4.764552 3.876424 5.574408 23 H 4.725518 4.725511 3.244871 2.388642 3.907293 16 17 18 19 20 16 C 0.000000 17 H 1.113491 0.000000 18 H 1.109735 1.773397 0.000000 19 O 3.855541 3.401094 4.835907 0.000000 20 O 3.356657 2.502469 4.251528 2.332355 0.000000 21 C 3.690956 2.865703 4.540886 1.457233 1.457233 22 H 4.764552 3.876425 5.574410 2.083444 2.083444 23 H 3.244870 2.388640 3.907294 2.083926 2.083926 21 22 23 21 C 0.000000 22 H 1.097950 0.000000 23 H 1.097054 1.863396 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): 1.7624446 0.8395313 0.8082183 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 366.4256214406 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.574480570910E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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 0.000653402 0.000002648 0.000151510 2 6 0.000492786 -0.000003337 0.000051305 3 6 0.000492785 0.000003338 0.000051305 4 6 0.000653403 -0.000002647 0.000151511 5 1 0.000065585 -0.000000810 0.000022265 6 1 0.000065586 0.000000810 0.000022266 7 6 -0.000411349 0.000001101 0.000062248 8 1 -0.000028732 -0.000000671 0.000011991 9 6 -0.000411360 -0.000001103 0.000062238 10 1 -0.000028734 0.000000671 0.000011991 11 1 0.000042645 0.000000501 0.000005424 12 1 0.000042644 -0.000000501 0.000005423 13 6 0.000279513 -0.000002578 -0.000083165 14 1 0.000027305 0.000001598 -0.000022932 15 1 0.000006597 0.000000622 -0.000003563 16 6 0.000279518 0.000002579 -0.000083162 17 1 0.000027305 -0.000001598 -0.000022931 18 1 0.000006597 -0.000000622 -0.000003562 19 8 -0.000772135 0.000001027 -0.000125639 20 8 -0.000772141 -0.000001029 -0.000125645 21 6 -0.000607603 -0.000000001 -0.000117229 22 1 -0.000050013 0.000000001 -0.000013329 23 1 -0.000053605 -0.000000001 -0.000008320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772141 RMS 0.000226423 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 = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003039279 at pt 13 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.27608 # 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 2.216434 0.730884 -0.630209 2 6 0 1.625775 1.420475 0.357336 3 6 0 1.625782 -1.420475 0.357324 4 6 0 2.216438 -0.730872 -0.630215 5 1 0 2.725184 1.222995 -1.455677 6 1 0 2.725192 -1.222973 -1.455686 7 6 0 -1.074630 0.672232 -1.246144 8 1 0 -0.578636 1.449288 -1.785810 9 6 0 -1.074627 -0.672223 -1.246149 10 1 0 -0.578631 -1.449273 -1.785822 11 1 0 1.624459 -2.509354 0.377748 12 1 0 1.624446 2.509355 0.377768 13 6 0 0.912026 -0.771346 1.504831 14 1 0 -0.139734 -1.136976 1.500862 15 1 0 1.356367 -1.138489 2.453139 16 6 0 0.912024 0.771333 1.504839 17 1 0 -0.139737 1.136961 1.500877 18 1 0 1.356368 1.138468 2.453148 19 8 0 -1.937980 -1.166182 -0.252507 20 8 0 -1.937984 1.166180 -0.252498 21 6 0 -2.537486 -0.000005 0.383260 22 1 0 -3.613387 -0.000006 0.164406 23 1 0 -2.259132 -0.000009 1.444416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341514 0.000000 3 C 2.439762 2.840950 0.000000 4 C 1.461757 2.439762 1.341514 0.000000 5 H 1.087381 2.129487 3.388744 2.181240 0.000000 6 H 2.181240 3.388744 2.129487 1.087381 2.445969 7 C 3.348719 3.228498 3.773957 3.630316 3.845234 8 H 3.108687 3.074627 4.205713 3.728396 3.327976 9 C 3.630314 3.773953 3.228501 3.348720 4.251390 10 H 3.728393 4.205709 3.074628 3.108688 4.262066 11 H 3.444642 3.929883 1.089072 2.128245 4.301566 12 H 2.128245 1.089072 3.929883 3.444642 2.495570 13 C 2.918317 2.574930 1.499196 2.502309 4.003691 14 H 3.685362 3.311379 2.122522 3.202805 4.745350 15 H 3.706926 3.318624 2.131792 3.226909 4.767505 16 C 2.502309 1.499196 2.574930 2.918317 3.500886 17 H 3.202806 2.122522 3.311381 3.685365 4.117813 18 H 3.226907 2.131792 3.318622 3.706924 4.142429 19 O 4.582649 4.445565 3.624494 4.194204 5.375954 20 O 4.194203 3.624491 4.445570 4.582652 4.816223 21 C 4.915391 4.398996 4.399000 4.915393 5.707286 22 H 5.928948 5.431740 5.431743 5.928950 6.655665 23 H 4.986879 4.276917 4.276921 4.986881 5.894886 6 7 8 9 10 6 H 0.000000 7 C 4.251394 0.000000 8 H 4.262070 1.068207 0.000000 9 C 3.845238 1.344454 2.244560 0.000000 10 H 3.327979 2.244560 2.898561 1.068207 0.000000 11 H 2.495570 4.477119 5.020504 3.646528 3.264723 12 H 4.301566 3.646522 3.264718 4.477113 5.020499 13 C 3.500886 3.687626 4.240473 3.394777 3.675601 14 H 4.117812 3.419547 4.205189 2.938723 3.330534 15 H 4.142430 4.782588 5.330058 4.451053 4.670074 16 C 4.003691 3.394779 3.675604 3.687625 4.240471 17 H 4.745353 2.938728 3.330540 3.419550 4.205190 18 H 4.767502 4.451055 4.670077 4.782587 5.330056 19 O 4.816226 2.261073 3.322577 1.405951 2.068580 20 O 5.375958 1.405951 2.068580 2.261073 3.322577 21 C 5.707289 2.290591 3.262270 2.290591 3.262270 22 H 6.655669 2.981081 3.887610 2.981081 3.887610 23 H 5.894889 3.015637 3.919042 3.015637 3.919042 11 12 13 14 15 11 H 0.000000 12 H 5.018709 0.000000 13 C 2.190560 3.541301 0.000000 14 H 2.501437 4.203499 1.113509 0.000000 15 H 2.501678 4.205448 1.109738 1.773458 0.000000 16 C 3.541301 2.190560 1.542679 2.178958 2.178103 17 H 4.203501 2.501436 2.178958 2.273937 2.884927 18 H 4.205445 2.501679 2.178103 2.884929 2.276957 19 O 3.859055 5.157295 3.371449 2.511741 4.263098 20 O 5.157302 3.859049 3.868432 3.407712 4.846103 21 C 4.859902 4.859896 3.708372 2.879401 4.554408 22 H 5.811831 5.811824 4.782370 3.891668 5.588640 23 H 4.745196 4.745189 3.264178 2.405770 3.922435 16 17 18 19 20 16 C 0.000000 17 H 1.113508 0.000000 18 H 1.109739 1.773458 0.000000 19 O 3.868430 3.407712 4.846102 0.000000 20 O 3.371451 2.511746 4.263102 2.332362 0.000000 21 C 3.708372 2.879402 4.554410 1.457250 1.457250 22 H 4.782371 3.891669 5.588642 2.083452 2.083452 23 H 3.264177 2.405769 3.922437 2.083902 2.083902 21 22 23 21 C 0.000000 22 H 1.097934 0.000000 23 H 1.097056 1.863446 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): 1.7655037 0.8322469 0.8008351 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 365.9854270680 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.575802298700E-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 0.000608423 0.000003863 0.000138490 2 6 0.000439454 -0.000005202 0.000029247 3 6 0.000439453 0.000005203 0.000029247 4 6 0.000608423 -0.000003862 0.000138490 5 1 0.000061775 -0.000001046 0.000022278 6 1 0.000061774 0.000001046 0.000022277 7 6 -0.000348536 0.000001085 0.000091510 8 1 -0.000023368 -0.000000929 0.000015155 9 6 -0.000348521 -0.000001087 0.000091523 10 1 -0.000023366 0.000000928 0.000015156 11 1 0.000037659 0.000000653 0.000003402 12 1 0.000037661 -0.000000653 0.000003403 13 6 0.000223986 -0.000003126 -0.000107218 14 1 0.000023551 0.000001607 -0.000025024 15 1 0.000001554 0.000000848 -0.000006463 16 6 0.000223990 0.000003127 -0.000107215 17 1 0.000023551 -0.000001606 -0.000025023 18 1 0.000001556 -0.000000848 -0.000006462 19 8 -0.000689858 0.000001791 -0.000092201 20 8 -0.000689854 -0.000001792 -0.000092197 21 6 -0.000569743 0.000000000 -0.000114409 22 1 -0.000045732 -0.000000001 -0.000016339 23 1 -0.000053832 0.000000001 -0.000007629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689858 RMS 0.000204199 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004186533 at pt 17 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.53371 # 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 2.230831 0.730885 -0.627096 2 6 0 1.635887 1.420484 0.357851 3 6 0 1.635894 -1.420483 0.357840 4 6 0 2.230835 -0.730872 -0.627102 5 1 0 2.743282 1.222985 -1.450298 6 1 0 2.743290 -1.222964 -1.450307 7 6 0 -1.082374 0.672230 -1.243722 8 1 0 -0.584201 1.449270 -1.781443 9 6 0 -1.082372 -0.672221 -1.243728 10 1 0 -0.584196 -1.449256 -1.781454 11 1 0 1.634824 -2.509358 0.378434 12 1 0 1.634811 2.509358 0.378455 13 6 0 0.916863 -0.771348 1.502034 14 1 0 -0.134993 -1.136685 1.493279 15 1 0 1.356786 -1.138512 2.452396 16 6 0 0.916861 0.771336 1.502042 17 1 0 -0.134996 1.136670 1.493295 18 1 0 1.356787 1.138492 2.452406 19 8 0 -1.950001 -1.166182 -0.253854 20 8 0 -1.950005 1.166180 -0.253845 21 6 0 -2.550947 -0.000005 0.380592 22 1 0 -3.626346 -0.000006 0.159347 23 1 0 -2.274839 -0.000008 1.442336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341502 0.000000 3 C 2.439760 2.840967 0.000000 4 C 1.461757 2.439760 1.341502 0.000000 5 H 1.087396 2.129491 3.388745 2.181241 0.000000 6 H 2.181241 3.388745 2.129491 1.087396 2.445949 7 C 3.370608 3.242509 3.785952 3.650517 3.870614 8 H 3.126180 3.083213 4.211987 3.742988 3.351568 9 C 3.650514 3.785948 3.242512 3.370609 4.274354 10 H 3.742984 4.211983 3.083214 3.126180 4.280496 11 H 3.444632 3.929896 1.089070 2.128225 4.301549 12 H 2.128225 1.089070 3.929896 3.444632 2.495556 13 C 2.918289 2.574933 1.499187 2.502275 4.003678 14 H 3.685232 3.311242 2.122689 3.202787 4.745225 15 H 3.707003 3.318656 2.131801 3.226986 4.767605 16 C 2.502275 1.499187 2.574933 2.918289 3.500872 17 H 3.202789 2.122689 3.311245 3.685234 4.117848 18 H 3.226984 2.131801 3.318653 3.707000 4.142535 19 O 4.606249 4.463588 3.646571 4.219977 5.400602 20 O 4.219975 3.646569 4.463593 4.606252 4.843725 21 C 4.941157 4.421299 4.421302 4.941159 5.733822 22 H 5.954765 5.454200 5.454203 5.954766 6.682726 23 H 5.011768 4.299731 4.299734 5.011770 5.919847 6 7 8 9 10 6 H 0.000000 7 C 4.274358 0.000000 8 H 4.280500 1.068229 0.000000 9 C 3.870617 1.344451 2.244557 0.000000 10 H 3.351571 2.244557 2.898526 1.068229 0.000000 11 H 2.495556 4.487434 5.025921 3.659185 3.273070 12 H 4.301549 3.659180 3.273066 4.487428 5.025915 13 C 3.500872 3.690534 4.238580 3.397936 3.673422 14 H 4.117846 3.414803 4.196756 2.933336 3.320145 15 H 4.142537 4.784306 5.328174 4.452892 4.667918 16 C 4.003678 3.397938 3.673425 3.690533 4.238578 17 H 4.745228 2.933341 3.320152 3.414806 4.196757 18 H 4.767602 4.452894 4.667922 4.784305 5.328172 19 O 4.843728 2.261056 3.322579 1.405926 2.068603 20 O 5.400606 1.405926 2.068603 2.261056 3.322579 21 C 5.733826 2.290633 3.262343 2.290633 3.262343 22 H 6.682730 2.981996 3.888665 2.981996 3.888665 23 H 5.919850 3.014762 3.918089 3.014762 3.918089 11 12 13 14 15 11 H 0.000000 12 H 5.018716 0.000000 13 C 2.190576 3.541316 0.000000 14 H 2.501872 4.203412 1.113530 0.000000 15 H 2.501567 4.205412 1.109743 1.773503 0.000000 16 C 3.541316 2.190576 1.542684 2.178765 2.178125 17 H 4.203415 2.501871 2.178765 2.273354 2.884743 18 H 4.205409 2.501569 2.178125 2.884746 2.277004 19 O 3.880062 5.173035 3.384959 2.519444 4.273102 20 O 5.173042 3.880056 3.880214 3.413195 4.854917 21 C 4.880321 4.880315 3.725360 2.892567 4.567160 22 H 5.833075 5.833069 4.799846 3.906528 5.602310 23 H 4.765941 4.765934 3.284127 2.423545 3.937653 16 17 18 19 20 16 C 0.000000 17 H 1.113530 0.000000 18 H 1.109743 1.773503 0.000000 19 O 3.880212 3.413195 4.854916 0.000000 20 O 3.384961 2.519449 4.273106 2.332362 0.000000 21 C 3.725360 2.892569 4.567162 1.457267 1.457267 22 H 4.799847 3.906530 5.602313 2.083467 2.083467 23 H 3.284126 2.423543 3.937655 2.083877 2.083877 21 22 23 21 C 0.000000 22 H 1.097922 0.000000 23 H 1.097058 1.863500 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): 1.7691519 0.8252504 0.7936202 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 365.5684529167 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.577002697267E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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 0.000566367 0.000005188 0.000127852 2 6 0.000392972 -0.000007216 0.000011255 3 6 0.000392974 0.000007217 0.000011256 4 6 0.000566366 -0.000005187 0.000127852 5 1 0.000057959 -0.000001312 0.000022467 6 1 0.000057961 0.000001311 0.000022469 7 6 -0.000295531 0.000001064 0.000114285 8 1 -0.000019007 -0.000001212 0.000017674 9 6 -0.000295545 -0.000001065 0.000114273 10 1 -0.000019009 0.000001212 0.000017673 11 1 0.000033377 0.000000831 0.000001798 12 1 0.000033374 -0.000000831 0.000001796 13 6 0.000176960 -0.000003746 -0.000126366 14 1 0.000020649 0.000001659 -0.000026595 15 1 -0.000002754 0.000001085 -0.000009109 16 6 0.000176965 0.000003747 -0.000126363 17 1 0.000020649 -0.000001659 -0.000026595 18 1 -0.000002753 -0.000001085 -0.000009109 19 8 -0.000617546 0.000002680 -0.000065161 20 8 -0.000617552 -0.000002681 -0.000065167 21 6 -0.000532384 -0.000000001 -0.000110382 22 1 -0.000041195 0.000000001 -0.000018224 23 1 -0.000053294 -0.000000001 -0.000007578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617552 RMS 0.000185115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005679390 at pt 17 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.79136 # 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 2.245541 0.730885 -0.623993 2 6 0 1.645784 1.420491 0.358014 3 6 0 1.645792 -1.420490 0.358002 4 6 0 2.245545 -0.730873 -0.623999 5 1 0 2.762093 1.222977 -1.444653 6 1 0 2.762101 -1.222955 -1.444662 7 6 0 -1.089535 0.672228 -1.240572 8 1 0 -0.588949 1.449252 -1.776117 9 6 0 -1.089533 -0.672219 -1.240578 10 1 0 -0.588943 -1.449237 -1.776128 11 1 0 1.644905 -2.509361 0.378734 12 1 0 1.644891 2.509362 0.378755 13 6 0 0.920996 -0.771351 1.498541 14 1 0 -0.130924 -1.136418 1.484592 15 1 0 1.356101 -1.138528 2.451120 16 6 0 0.920994 0.771338 1.498549 17 1 0 -0.130926 1.136403 1.484608 18 1 0 1.356102 1.138507 2.451130 19 8 0 -1.961818 -1.166181 -0.254832 20 8 0 -1.961822 1.166178 -0.254823 21 6 0 -2.564714 -0.000005 0.377807 22 1 0 -3.639430 -0.000006 0.153311 23 1 0 -2.291700 -0.000009 1.440353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341493 0.000000 3 C 2.439760 2.840982 0.000000 4 C 1.461758 2.439760 1.341493 0.000000 5 H 1.087411 2.129499 3.388748 2.181243 0.000000 6 H 2.181243 3.388748 2.129499 1.087411 2.445932 7 C 3.392100 3.255357 3.796962 3.670370 3.896154 8 H 3.142892 3.090206 4.217102 3.756950 3.374989 9 C 3.670367 3.796958 3.255360 3.392102 4.297492 10 H 3.756947 4.217098 3.090207 3.142893 4.298843 11 H 3.444622 3.929907 1.089068 2.128207 4.301534 12 H 2.128207 1.089068 3.929907 3.444622 2.495544 13 C 2.918267 2.574935 1.499180 2.502248 4.003670 14 H 3.685178 3.311141 2.122880 3.202847 4.745183 15 H 3.707038 3.318673 2.131799 3.227019 4.767658 16 C 2.502248 1.499180 2.574935 2.918267 3.500866 17 H 3.202849 2.122880 3.311143 3.685181 4.117964 18 H 3.227017 2.131799 3.318670 3.707035 4.142592 19 O 4.630011 4.481210 3.668117 4.245902 5.425779 20 O 4.245900 3.668115 4.481215 4.630014 4.871786 21 C 4.967530 4.443703 4.443707 4.967532 5.761243 22 H 5.980910 5.476605 5.476608 5.980912 6.710340 23 H 5.038084 4.323547 4.323551 5.038086 5.946409 6 7 8 9 10 6 H 0.000000 7 C 4.297496 0.000000 8 H 4.298847 1.068252 0.000000 9 C 3.896158 1.344447 2.244555 0.000000 10 H 3.374993 2.244555 2.898490 1.068252 0.000000 11 H 2.495544 4.496868 5.030318 3.670751 3.279843 12 H 4.301534 3.670745 3.279838 4.496862 5.030312 13 C 3.500866 3.691734 4.234902 3.399239 3.669184 14 H 4.117962 3.408322 4.186609 2.925912 3.307557 15 H 4.142594 4.784200 5.324411 4.452775 4.663622 16 C 4.003670 3.399241 3.669187 3.691733 4.234900 17 H 4.745187 2.925918 3.307564 3.408325 4.186611 18 H 4.767655 4.452778 4.663625 4.784200 5.324410 19 O 4.871789 2.261041 3.322584 1.405907 2.068634 20 O 5.425784 1.405907 2.068634 2.261041 3.322584 21 C 5.761247 2.290677 3.262420 2.290677 3.262420 22 H 6.710344 2.982745 3.889534 2.982745 3.889534 23 H 5.946413 3.014044 3.917320 3.014044 3.917320 11 12 13 14 15 11 H 0.000000 12 H 5.018723 0.000000 13 C 2.190591 3.541330 0.000000 14 H 2.502291 4.203344 1.113555 0.000000 15 H 2.501475 4.205377 1.109749 1.773534 0.000000 16 C 3.541330 2.190591 1.542689 2.178591 2.178141 17 H 4.203347 2.502290 2.178591 2.272821 2.884564 18 H 4.205374 2.501476 2.178141 2.884567 2.277035 19 O 3.900511 5.188390 3.397179 2.525600 4.281534 20 O 5.188397 3.900505 3.890880 3.417558 4.862346 21 C 4.900792 4.900785 3.741817 2.905124 4.579045 22 H 5.854218 5.854211 4.816856 3.920887 5.615291 23 H 4.787561 4.787555 3.304508 2.441790 3.952763 16 17 18 19 20 16 C 0.000000 17 H 1.113555 0.000000 18 H 1.109749 1.773534 0.000000 19 O 3.890878 3.417558 4.862346 0.000000 20 O 3.397181 2.525606 4.281538 2.332359 0.000000 21 C 3.741817 2.905125 4.579048 1.457286 1.457286 22 H 4.816856 3.920889 5.615294 2.083489 2.083489 23 H 3.304508 2.441789 3.952765 2.083850 2.083850 21 22 23 21 C 0.000000 22 H 1.097913 0.000000 23 H 1.097060 1.863559 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): 1.7733664 0.8185523 0.7865938 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 365.1754128132 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.578098859731E-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 0.000526958 0.000006586 0.000119311 2 6 0.000352404 -0.000009317 -0.000003181 3 6 0.000352403 0.000009318 -0.000003180 4 6 0.000526965 -0.000006585 0.000119315 5 1 0.000054152 -0.000001595 0.000022786 6 1 0.000054149 0.000001596 0.000022784 7 6 -0.000251461 0.000001035 0.000130938 8 1 -0.000015561 -0.000001501 0.000019552 9 6 -0.000251445 -0.000001037 0.000130951 10 1 -0.000015559 0.000001501 0.000019553 11 1 0.000029664 0.000001024 0.000000534 12 1 0.000029667 -0.000001023 0.000000536 13 6 0.000137805 -0.000004399 -0.000140876 14 1 0.000018491 0.000001730 -0.000027616 15 1 -0.000006318 0.000001326 -0.000011485 16 6 0.000137807 0.000004400 -0.000140874 17 1 0.000018490 -0.000001728 -0.000027614 18 1 -0.000006316 -0.000001326 -0.000011484 19 8 -0.000553946 0.000003628 -0.000043647 20 8 -0.000553945 -0.000003630 -0.000043646 21 6 -0.000495723 0.000000000 -0.000105475 22 1 -0.000036555 -0.000000001 -0.000019195 23 1 -0.000052127 0.000000001 -0.000007987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553946 RMS 0.000168641 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 = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007512546 at pt 17 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 10.04901 # 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 2.260498 0.730885 -0.620890 2 6 0 1.655449 1.420497 0.357852 3 6 0 1.655456 -1.420497 0.357840 4 6 0 2.260503 -0.730873 -0.620896 5 1 0 2.781517 1.222969 -1.438746 6 1 0 2.781525 -1.222947 -1.438756 7 6 0 -1.096148 0.672226 -1.236767 8 1 0 -0.592949 1.449233 -1.769931 9 6 0 -1.096146 -0.672217 -1.236772 10 1 0 -0.592944 -1.449218 -1.769942 11 1 0 1.654688 -2.509364 0.378678 12 1 0 1.654675 2.509364 0.378699 13 6 0 0.924454 -0.771353 1.494399 14 1 0 -0.127493 -1.136175 1.474881 15 1 0 1.354368 -1.138535 2.449338 16 6 0 0.924452 0.771340 1.494407 17 1 0 -0.127495 1.136161 1.474897 18 1 0 1.354370 1.138514 2.449348 19 8 0 -1.973404 -1.166177 -0.255470 20 8 0 -1.973408 1.166175 -0.255461 21 6 0 -2.578683 -0.000005 0.374941 22 1 0 -3.652551 -0.000006 0.146459 23 1 0 -2.309490 -0.000008 1.438464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341486 0.000000 3 C 2.439761 2.840994 0.000000 4 C 1.461759 2.439761 1.341486 0.000000 5 H 1.087426 2.129510 3.388752 2.181246 0.000000 6 H 2.181246 3.388752 2.129510 1.087426 2.445916 7 C 3.413184 3.267110 3.807044 3.689863 3.921785 8 H 3.158873 3.095736 4.221147 3.770323 3.398220 9 C 3.689860 3.807040 3.267112 3.413185 4.320740 10 H 3.770319 4.221142 3.095736 3.158874 4.317089 11 H 3.444613 3.929916 1.089067 2.128189 4.301521 12 H 2.128189 1.089067 3.929916 3.444613 2.495535 13 C 2.918250 2.574937 1.499173 2.502226 4.003666 14 H 3.685197 3.311074 2.123094 3.202979 4.745221 15 H 3.707034 3.318676 2.131788 3.227011 4.767667 16 C 2.502227 1.499173 2.574937 2.918250 3.500864 17 H 3.202981 2.123094 3.311077 3.685200 4.118156 18 H 3.227009 2.131788 3.318673 3.707031 4.142602 19 O 4.653849 4.498402 3.689099 4.271884 5.451370 20 O 4.271883 3.689097 4.498407 4.653852 4.900276 21 C 4.994352 4.466093 4.466097 4.994354 5.789375 22 H 6.007260 5.498852 5.498856 6.007262 6.738380 23 H 5.065564 4.348137 4.348141 5.065566 5.974308 6 7 8 9 10 6 H 0.000000 7 C 4.320744 0.000000 8 H 4.317094 1.068276 0.000000 9 C 3.921789 1.344443 2.244552 0.000000 10 H 3.398223 2.244552 2.898451 1.068276 0.000000 11 H 2.495535 4.505472 5.033774 3.681287 3.285168 12 H 4.301521 3.681282 3.285164 4.505466 5.033768 13 C 3.500864 3.691344 4.229582 3.398815 3.663048 14 H 4.118154 3.400242 4.174900 2.916609 3.292950 15 H 4.142604 4.782390 5.318911 4.450829 4.657346 16 C 4.003666 3.398817 3.663051 3.691343 4.229580 17 H 4.745225 2.916616 3.292958 3.400245 4.174902 18 H 4.767663 4.450832 4.657350 4.782390 5.318909 19 O 4.900279 2.261027 3.322592 1.405892 2.068673 20 O 5.451374 1.405892 2.068673 2.261027 3.322592 21 C 5.789379 2.290721 3.262499 2.290721 3.262499 22 H 6.738384 2.983354 3.890245 2.983354 3.890245 23 H 5.974312 3.013462 3.916709 3.013462 3.916709 11 12 13 14 15 11 H 0.000000 12 H 5.018728 0.000000 13 C 2.190607 3.541344 0.000000 14 H 2.502694 4.203296 1.113583 0.000000 15 H 2.501398 4.205342 1.109755 1.773551 0.000000 16 C 3.541344 2.190607 1.542693 2.178436 2.178152 17 H 4.203299 2.502692 2.178436 2.272336 2.884388 18 H 4.205338 2.501399 2.178152 2.884391 2.277049 19 O 3.920376 5.203338 3.408153 2.530297 4.288452 20 O 5.203345 3.920371 3.900465 3.420863 4.868441 21 C 4.921212 4.921206 3.757676 2.917034 4.590018 22 H 5.875167 5.875161 4.833310 3.934669 5.627498 23 H 4.809856 4.809850 3.325130 2.460348 3.967615 16 17 18 19 20 16 C 0.000000 17 H 1.113583 0.000000 18 H 1.109755 1.773551 0.000000 19 O 3.900463 3.420864 4.868441 0.000000 20 O 3.408156 2.530303 4.288457 2.332352 0.000000 21 C 3.757676 2.917035 4.590021 1.457305 1.457305 22 H 4.833311 3.934671 5.627502 2.083515 2.083515 23 H 3.325130 2.460347 3.967617 2.083822 2.083822 21 22 23 21 C 0.000000 22 H 1.097905 0.000000 23 H 1.097062 1.863622 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): 1.7781104 0.8121503 0.7797667 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 364.8059986677 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.579104485096E-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=1.19D-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 0.000489835 0.000008005 0.000112527 2 6 0.000316941 -0.000011426 -0.000014470 3 6 0.000316945 0.000011427 -0.000014468 4 6 0.000489832 -0.000008004 0.000112526 5 1 0.000050347 -0.000001885 0.000023162 6 1 0.000050351 0.000001885 0.000023164 7 6 -0.000215304 0.000001004 0.000141917 8 1 -0.000012913 -0.000001773 0.000020798 9 6 -0.000215316 -0.000001005 0.000141907 10 1 -0.000012916 0.000001773 0.000020796 11 1 0.000026440 0.000001220 -0.000000439 12 1 0.000026435 -0.000001219 -0.000000442 13 6 0.000105860 -0.000005045 -0.000150993 14 1 0.000016956 0.000001801 -0.000028078 15 1 -0.000009139 0.000001562 -0.000013558 16 6 0.000105867 0.000005046 -0.000150989 17 1 0.000016956 -0.000001801 -0.000028078 18 1 -0.000009139 -0.000001561 -0.000013557 19 8 -0.000497862 0.000004555 -0.000026847 20 8 -0.000497867 -0.000004555 -0.000026854 21 6 -0.000459901 -0.000000001 -0.000099928 22 1 -0.000031977 0.000000001 -0.000019434 23 1 -0.000050433 -0.000000001 -0.000008662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497867 RMS 0.000154271 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 = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009627107 at pt 34 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 10.30667 # 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 2.275645 0.730886 -0.617772 2 6 0 1.664877 1.420503 0.357401 3 6 0 1.664884 -1.420502 0.357389 4 6 0 2.275650 -0.730874 -0.617777 5 1 0 2.801450 1.222962 -1.432583 6 1 0 2.801459 -1.222940 -1.432592 7 6 0 -1.102275 0.672223 -1.232397 8 1 0 -0.596307 1.449212 -1.763012 9 6 0 -1.102273 -0.672215 -1.232403 10 1 0 -0.596302 -1.449197 -1.763024 11 1 0 1.664176 -2.509366 0.378304 12 1 0 1.664162 2.509367 0.378324 13 6 0 0.927288 -0.771355 1.489671 14 1 0 -0.124641 -1.135958 1.464260 15 1 0 1.351684 -1.138534 2.447085 16 6 0 0.927287 0.771342 1.489679 17 1 0 -0.124643 1.135943 1.464276 18 1 0 1.351686 1.138512 2.447095 19 8 0 -1.984749 -1.166172 -0.255805 20 8 0 -1.984753 1.166170 -0.255796 21 6 0 -2.592759 -0.000005 0.372027 22 1 0 -3.665635 -0.000006 0.138960 23 1 0 -2.327985 -0.000009 1.436660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341481 0.000000 3 C 2.439762 2.841004 0.000000 4 C 1.461760 2.439762 1.341481 0.000000 5 H 1.087441 2.129522 3.388758 2.181250 0.000000 6 H 2.181250 3.388758 2.129522 1.087441 2.445902 7 C 3.433883 3.277882 3.816293 3.709019 3.947463 8 H 3.174221 3.099989 4.224257 3.783183 3.421276 9 C 3.709016 3.816289 3.277885 3.433885 4.344056 10 H 3.783180 4.224252 3.099990 3.174222 4.335245 11 H 3.444604 3.929924 1.089065 2.128171 4.301509 12 H 2.128171 1.089065 3.929924 3.444604 2.495526 13 C 2.918237 2.574939 1.499167 2.502210 4.003667 14 H 3.685287 3.311042 2.123330 3.203181 4.745336 15 H 3.706991 3.318665 2.131767 3.226961 4.767631 16 C 2.502210 1.499167 2.574939 2.918237 3.500866 17 H 3.203183 2.123330 3.311045 3.685290 4.118421 18 H 3.226959 2.131766 3.318662 3.706987 4.142566 19 O 4.677693 4.515161 3.709517 4.297849 5.477269 20 O 4.297848 3.709514 4.515166 4.677696 4.929077 21 C 5.021480 4.488376 4.488380 5.021483 5.818055 22 H 6.033710 5.520862 5.520866 6.033713 6.766727 23 H 5.093948 4.373282 4.373286 5.093950 6.003276 6 7 8 9 10 6 H 0.000000 7 C 4.344061 0.000000 8 H 4.335250 1.068301 0.000000 9 C 3.947467 1.344438 2.244549 0.000000 10 H 3.421280 2.244549 2.898409 1.068301 0.000000 11 H 2.495526 4.513328 5.036404 3.690900 3.289226 12 H 4.301509 3.690894 3.289220 4.513321 5.036397 13 C 3.500866 3.689539 4.222820 3.396856 3.655245 14 H 4.118419 3.390759 4.161833 2.905652 3.276575 15 H 4.142568 4.779053 5.311875 4.447245 4.649320 16 C 4.003667 3.396858 3.655249 3.689539 4.222818 17 H 4.745340 2.905658 3.276583 3.390763 4.161836 18 H 4.767627 4.447248 4.649324 4.779053 5.311873 19 O 4.929081 2.261015 3.322601 1.405881 2.068719 20 O 5.477273 1.405881 2.068719 2.261015 3.322601 21 C 5.818059 2.290766 3.262582 2.290766 3.262582 22 H 6.766731 2.983844 3.890823 2.983844 3.890823 23 H 6.003279 3.012993 3.916229 3.012993 3.916229 11 12 13 14 15 11 H 0.000000 12 H 5.018733 0.000000 13 C 2.190621 3.541357 0.000000 14 H 2.503081 4.203268 1.113614 0.000000 15 H 2.501337 4.205305 1.109763 1.773552 0.000000 16 C 3.541356 2.190621 1.542697 2.178300 2.178156 17 H 4.203272 2.503080 2.178300 2.271901 2.884216 18 H 4.205301 2.501338 2.178157 2.884219 2.277046 19 O 3.939660 5.217879 3.417971 2.533681 4.293968 20 O 5.217886 3.939653 3.909046 3.423215 4.873298 21 C 4.941501 4.941494 3.772909 2.928305 4.600081 22 H 5.895851 5.895844 4.849159 3.947841 5.638898 23 H 4.832633 4.832626 3.345831 2.479086 3.982105 16 17 18 19 20 16 C 0.000000 17 H 1.113614 0.000000 18 H 1.109763 1.773552 0.000000 19 O 3.909044 3.423216 4.873298 0.000000 20 O 3.417974 2.533687 4.293973 2.332342 0.000000 21 C 3.772909 2.928307 4.600084 1.457325 1.457325 22 H 4.849160 3.947843 5.638902 2.083546 2.083546 23 H 3.345831 2.479085 3.982108 2.083791 2.083791 21 22 23 21 C 0.000000 22 H 1.097899 0.000000 23 H 1.097064 1.863688 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): 1.7833350 0.8060292 0.7731389 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 364.4588521141 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.580030111268E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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 0.000454568 0.000009390 0.000107110 2 6 0.000285876 -0.000013462 -0.000022955 3 6 0.000285875 0.000013463 -0.000022953 4 6 0.000454576 -0.000009390 0.000107115 5 1 0.000046555 -0.000002165 0.000023529 6 1 0.000046551 0.000002165 0.000023527 7 6 -0.000186142 0.000000969 0.000147589 8 1 -0.000010954 -0.000002006 0.000021419 9 6 -0.000186126 -0.000000970 0.000147601 10 1 -0.000010950 0.000002006 0.000021421 11 1 0.000023615 0.000001411 -0.000001169 12 1 0.000023619 -0.000001411 -0.000001168 13 6 0.000080474 -0.000005646 -0.000156945 14 1 0.000015921 0.000001861 -0.000027996 15 1 -0.000011237 0.000001779 -0.000015290 16 6 0.000080474 0.000005647 -0.000156945 17 1 0.000015921 -0.000001859 -0.000027994 18 1 -0.000011234 -0.000001781 -0.000015289 19 8 -0.000448251 0.000005382 -0.000014099 20 8 -0.000448250 -0.000005384 -0.000014096 21 6 -0.000424989 -0.000000001 -0.000093901 22 1 -0.000027609 -0.000000001 -0.000019089 23 1 -0.000048283 0.000000002 -0.000009423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454576 RMS 0.000141536 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 = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011956264 at pt 34 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.56435 # 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 2.290935 0.730887 -0.614621 2 6 0 1.674080 1.420507 0.356705 3 6 0 1.674087 -1.420506 0.356693 4 6 0 2.290939 -0.730875 -0.614627 5 1 0 2.821800 1.222956 -1.426169 6 1 0 2.821808 -1.222934 -1.426178 7 6 0 -1.108002 0.672221 -1.227571 8 1 0 -0.599155 1.449190 -1.755508 9 6 0 -1.107999 -0.672212 -1.227577 10 1 0 -0.599150 -1.449175 -1.755519 11 1 0 1.673379 -2.509368 0.377654 12 1 0 1.673366 2.509369 0.377674 13 6 0 0.929578 -0.771357 1.484432 14 1 0 -0.122286 -1.135766 1.452863 15 1 0 1.348176 -1.138523 2.444410 16 6 0 0.929576 0.771344 1.484440 17 1 0 -0.122288 1.135751 1.452880 18 1 0 1.348178 1.138501 2.444420 19 8 0 -1.995857 -1.166167 -0.255880 20 8 0 -1.995862 1.166164 -0.255871 21 6 0 -2.606865 -0.000005 0.369094 22 1 0 -3.678626 -0.000006 0.130978 23 1 0 -2.346974 -0.000008 1.434932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341477 0.000000 3 C 2.439763 2.841013 0.000000 4 C 1.461762 2.439763 1.341477 0.000000 5 H 1.087455 2.129537 3.388765 2.181254 0.000000 6 H 2.181254 3.388765 2.129537 1.087455 2.445890 7 C 3.454261 3.287832 3.824842 3.727892 3.973171 8 H 3.189076 3.103202 4.226604 3.795648 3.444210 9 C 3.727889 3.824838 3.287835 3.454263 4.367427 10 H 3.795644 4.226599 3.103203 3.189076 4.353349 11 H 3.444596 3.929931 1.089064 2.128154 4.301498 12 H 2.128154 1.089064 3.929931 3.444596 2.495518 13 C 2.918228 2.574940 1.499161 2.502197 4.003671 14 H 3.685447 3.311045 2.123587 3.203452 4.745527 15 H 3.706907 3.318638 2.131735 3.226869 4.767550 16 C 2.502197 1.499161 2.574940 2.918228 3.500872 17 H 3.203454 2.123587 3.311048 3.685450 4.118759 18 H 3.226867 2.131735 3.318635 3.706904 4.142481 19 O 4.701499 4.531509 3.729400 4.323749 5.503390 20 O 4.323748 3.729398 4.531514 4.701503 4.958093 21 C 5.048796 4.510487 4.510491 5.048798 5.847136 22 H 6.060180 5.542587 5.542590 6.060182 6.795283 23 H 5.122995 4.398786 4.398789 5.122997 6.033056 6 7 8 9 10 6 H 0.000000 7 C 4.367432 0.000000 8 H 4.353355 1.068327 0.000000 9 C 3.973175 1.344433 2.244545 0.000000 10 H 3.444213 2.244545 2.898365 1.068327 0.000000 11 H 2.495518 4.520546 5.038350 3.699726 3.292237 12 H 4.301498 3.699720 3.292233 4.520540 5.038344 13 C 3.500872 3.686544 4.214862 3.393603 3.646056 14 H 4.118757 3.380115 4.147655 2.893314 3.258733 15 H 4.142483 4.774416 5.303552 4.442266 4.639826 16 C 4.003671 3.393605 3.646061 3.686543 4.214860 17 H 4.745532 2.893321 3.258742 3.380119 4.147658 18 H 4.767546 4.442269 4.639831 4.774416 5.303550 19 O 4.958096 2.261004 3.322612 1.405872 2.068769 20 O 5.503395 1.405872 2.068769 2.261004 3.322612 21 C 5.847140 2.290811 3.262667 2.290811 3.262667 22 H 6.795287 2.984234 3.891290 2.984234 3.891290 23 H 6.033060 3.012619 3.915860 3.012619 3.915860 11 12 13 14 15 11 H 0.000000 12 H 5.018737 0.000000 13 C 2.190635 3.541369 0.000000 14 H 2.503452 4.203261 1.113646 0.000000 15 H 2.501291 4.205266 1.109772 1.773536 0.000000 16 C 3.541369 2.190635 1.542701 2.178182 2.178155 17 H 4.203264 2.503450 2.178182 2.271517 2.884046 18 H 4.205262 2.501293 2.178155 2.884049 2.277024 19 O 3.958390 5.232031 3.426766 2.535941 4.298242 20 O 5.232038 3.958384 3.916738 3.424754 4.877057 21 C 4.961599 4.961593 3.787531 2.938986 4.609285 22 H 5.916224 5.916218 4.864397 3.960415 5.649507 23 H 4.855715 4.855708 3.366485 2.497900 3.996173 16 17 18 19 20 16 C 0.000000 17 H 1.113646 0.000000 18 H 1.109772 1.773536 0.000000 19 O 3.916736 3.424755 4.877057 0.000000 20 O 3.426770 2.535948 4.298248 2.332331 0.000000 21 C 3.787531 2.938989 4.609288 1.457345 1.457345 22 H 4.864398 3.960418 5.649511 2.083579 2.083579 23 H 3.366485 2.497899 3.996176 2.083759 2.083759 21 22 23 21 C 0.000000 22 H 1.097894 0.000000 23 H 1.097067 1.863758 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): 1.7889820 0.8001616 0.7666996 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 364.1316448558 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.580883475446E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 0.000420768 0.000010686 0.000102695 2 6 0.000258559 -0.000015350 -0.000028935 3 6 0.000258565 0.000015350 -0.000028931 4 6 0.000420764 -0.000010686 0.000102694 5 1 0.000042756 -0.000002424 0.000023811 6 1 0.000042760 0.000002424 0.000023813 7 6 -0.000162954 0.000000934 0.000148437 8 1 -0.000009559 -0.000002184 0.000021446 9 6 -0.000162969 -0.000000936 0.000148427 10 1 -0.000009563 0.000002183 0.000021445 11 1 0.000021145 0.000001589 -0.000001685 12 1 0.000021139 -0.000001588 -0.000001687 13 6 0.000060968 -0.000006171 -0.000158975 14 1 0.000015269 0.000001894 -0.000027393 15 1 -0.000012637 0.000001972 -0.000016648 16 6 0.000060975 0.000006171 -0.000158970 17 1 0.000015268 -0.000001895 -0.000027394 18 1 -0.000012637 -0.000001971 -0.000016647 19 8 -0.000404155 0.000006051 -0.000004805 20 8 -0.000404160 -0.000006050 -0.000004812 21 6 -0.000391001 0.000000000 -0.000087485 22 1 -0.000023566 0.000000001 -0.000018285 23 1 -0.000045735 -0.000000002 -0.000010118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420768 RMS 0.000130028 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 = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014410725 at pt 25 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 10.82204 # 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 2.306333 0.730889 -0.611418 2 6 0 1.683083 1.420510 0.355812 3 6 0 1.683091 -1.420509 0.355800 4 6 0 2.306337 -0.730876 -0.611424 5 1 0 2.842479 1.222951 -1.419509 6 1 0 2.842488 -1.222929 -1.419517 7 6 0 -1.113429 0.672219 -1.222404 8 1 0 -0.601644 1.449166 -1.747577 9 6 0 -1.113427 -0.672210 -1.222409 10 1 0 -0.601639 -1.449152 -1.747589 11 1 0 1.682326 -2.509371 0.376773 12 1 0 1.682311 2.509371 0.376793 13 6 0 0.931417 -0.771358 1.478767 14 1 0 -0.120328 -1.135599 1.440838 15 1 0 1.343995 -1.138502 2.441369 16 6 0 0.931416 0.771346 1.478775 17 1 0 -0.120330 1.135585 1.440855 18 1 0 1.343997 1.138480 2.441379 19 8 0 -2.006750 -1.166160 -0.255742 20 8 0 -2.006754 1.166158 -0.255733 21 6 0 -2.620938 -0.000005 0.366166 22 1 0 -3.691485 -0.000006 0.122671 23 1 0 -2.366268 -0.000008 1.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341474 0.000000 3 C 2.439765 2.841020 0.000000 4 C 1.461765 2.439765 1.341474 0.000000 5 H 1.087469 2.129552 3.388773 2.181259 0.000000 6 H 2.181259 3.388773 2.129552 1.087469 2.445880 7 C 3.474409 3.297148 3.832853 3.746568 3.998920 8 H 3.203609 3.105647 4.228386 3.807858 3.467100 9 C 3.746565 3.832849 3.297152 3.474411 4.390862 10 H 3.807855 4.228381 3.105649 3.203610 4.371466 11 H 3.444588 3.929937 1.089063 2.128136 4.301489 12 H 2.128136 1.089063 3.929937 3.444588 2.495509 13 C 2.918221 2.574941 1.499155 2.502188 4.003677 14 H 3.685677 3.311082 2.123865 3.203792 4.745794 15 H 3.706781 3.318595 2.131693 3.226733 4.767420 16 C 2.502188 1.499155 2.574941 2.918221 3.500880 17 H 3.203794 2.123865 3.311086 3.685680 4.119169 18 H 3.226731 2.131692 3.318592 3.706777 4.142347 19 O 4.725249 4.547497 3.748813 4.349563 5.529667 20 O 4.349562 3.748810 4.547502 4.725252 4.987249 21 C 5.076206 4.532390 4.532395 5.076208 5.876493 22 H 6.086617 5.564009 5.564013 6.086619 6.823974 23 H 5.152489 4.424481 4.424485 5.152491 6.063415 6 7 8 9 10 6 H 0.000000 7 C 4.390867 0.000000 8 H 4.371471 1.068353 0.000000 9 C 3.998925 1.344429 2.244540 0.000000 10 H 3.467105 2.244540 2.898318 1.068353 0.000000 11 H 2.495509 4.527265 5.039782 3.707934 3.294461 12 H 4.301489 3.707927 3.294455 4.527257 5.039775 13 C 3.500880 3.682613 4.205984 3.389332 3.635799 14 H 4.119167 3.368577 4.132634 2.879906 3.239759 15 H 4.142349 4.768740 5.294224 4.436172 4.629186 16 C 4.003677 3.389334 3.635803 3.682613 4.205983 17 H 4.745799 2.879914 3.239768 3.368581 4.132638 18 H 4.767416 4.436176 4.629190 4.768740 5.294223 19 O 4.987254 2.260994 3.322624 1.405866 2.068823 20 O 5.529672 1.405866 2.068823 2.260994 3.322624 21 C 5.876497 2.290856 3.262752 2.290856 3.262752 22 H 6.823978 2.984541 3.891663 2.984541 3.891663 23 H 6.063419 3.012321 3.915581 3.012322 3.915581 11 12 13 14 15 11 H 0.000000 12 H 5.018742 0.000000 13 C 2.190649 3.541381 0.000000 14 H 2.503806 4.203273 1.113678 0.000000 15 H 2.501261 4.205225 1.109783 1.773503 0.000000 16 C 3.541381 2.190649 1.542704 2.178082 2.178148 17 H 4.203277 2.503804 2.178082 2.271183 2.883877 18 H 4.205221 2.501263 2.178148 2.883881 2.276982 19 O 3.976628 5.245837 3.434707 2.537302 4.301472 20 O 5.245845 3.976621 3.923686 3.425644 4.879891 21 C 4.981476 4.981469 3.801591 2.949159 4.617720 22 H 5.936272 5.936264 4.879058 3.972442 5.659381 23 H 4.878954 4.878946 3.387002 2.516718 4.009799 16 17 18 19 20 16 C 0.000000 17 H 1.113678 0.000000 18 H 1.109783 1.773503 0.000000 19 O 3.923684 3.425646 4.879891 0.000000 20 O 3.434710 2.537309 4.301478 2.332319 0.000000 21 C 3.801591 2.949162 4.617723 1.457366 1.457366 22 H 4.879059 3.972445 5.659385 2.083614 2.083614 23 H 3.387001 2.516717 4.009803 2.083726 2.083726 21 22 23 21 C 0.000000 22 H 1.097889 0.000000 23 H 1.097069 1.863829 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): 1.7949857 0.7945100 0.7604294 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 363.8212377086 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.581669974427E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-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 0.000388040 0.000011861 0.000098914 2 6 0.000234430 -0.000017028 -0.000032687 3 6 0.000234427 0.000017029 -0.000032683 4 6 0.000388051 -0.000011862 0.000098919 5 1 0.000038962 -0.000002653 0.000023954 6 1 0.000038958 0.000002652 0.000023954 7 6 -0.000144865 0.000000901 0.000144901 8 1 -0.000008631 -0.000002292 0.000020910 9 6 -0.000144845 -0.000000900 0.000144914 10 1 -0.000008628 0.000002293 0.000020910 11 1 0.000018960 0.000001746 -0.000002019 12 1 0.000018965 -0.000001746 -0.000002018 13 6 0.000046676 -0.000006595 -0.000157336 14 1 0.000014894 0.000001902 -0.000026318 15 1 -0.000013390 0.000002128 -0.000017609 16 6 0.000046675 0.000006595 -0.000157335 17 1 0.000014893 -0.000001899 -0.000026317 18 1 -0.000013387 -0.000002129 -0.000017608 19 8 -0.000364751 0.000006511 0.000001523 20 8 -0.000364750 -0.000006515 0.000001527 21 6 -0.000357912 0.000000000 -0.000080747 22 1 -0.000019934 -0.000000002 -0.000017119 23 1 -0.000042834 0.000000002 -0.000010629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388051 RMS 0.000119405 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 = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016986554 at pt 144 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.07975 # 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 2.321815 0.730890 -0.608142 2 6 0 1.691925 1.420513 0.354772 3 6 0 1.691933 -1.420512 0.354760 4 6 0 2.321820 -0.730878 -0.608148 5 1 0 2.863414 1.222947 -1.412610 6 1 0 2.863422 -1.222926 -1.412619 7 6 0 -1.118673 0.672217 -1.217016 8 1 0 -0.603938 1.449142 -1.739385 9 6 0 -1.118671 -0.672208 -1.217021 10 1 0 -0.603932 -1.449128 -1.739396 11 1 0 1.691054 -2.509373 0.375711 12 1 0 1.691040 2.509373 0.375731 13 6 0 0.932914 -0.771360 1.472768 14 1 0 -0.118658 -1.135457 1.428338 15 1 0 1.339305 -1.138471 2.438025 16 6 0 0.932913 0.771348 1.472776 17 1 0 -0.118660 1.135443 1.428356 18 1 0 1.339308 1.138449 2.438035 19 8 0 -2.017460 -1.166154 -0.255440 20 8 0 -2.017464 1.166152 -0.255431 21 6 0 -2.634934 -0.000005 0.363266 22 1 0 -3.704192 -0.000006 0.114192 23 1 0 -2.385694 -0.000008 1.431650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341471 0.000000 3 C 2.439767 2.841025 0.000000 4 C 1.461768 2.439767 1.341471 0.000000 5 H 1.087482 2.129567 3.388782 2.181265 0.000000 6 H 2.181265 3.388782 2.129567 1.087482 2.445873 7 C 3.494443 3.306045 3.840508 3.765155 4.024746 8 H 3.218017 3.107620 4.229821 3.819980 3.490054 9 C 3.765151 3.840503 3.306047 3.494445 4.414393 10 H 3.819975 4.229816 3.107621 3.218017 4.389677 11 H 3.444580 3.929942 1.089062 2.128118 4.301480 12 H 2.128118 1.089062 3.929942 3.444580 2.495499 13 C 2.918216 2.574941 1.499149 2.502180 4.003685 14 H 3.685975 3.311154 2.124162 3.204199 4.746136 15 H 3.706612 3.318536 2.131639 3.226552 4.767242 16 C 2.502180 1.499149 2.574941 2.918216 3.500890 17 H 3.204202 2.124163 3.311157 3.685979 4.119649 18 H 3.226549 2.131639 3.318533 3.706608 4.142162 19 O 4.748945 4.563194 3.767842 4.375296 5.556057 20 O 4.375295 3.767840 4.563200 4.748949 5.016499 21 C 5.103646 4.554081 4.554085 5.103648 5.906028 22 H 6.112998 5.585144 5.585148 6.113000 6.852750 23 H 5.182240 4.450228 4.450232 5.182242 6.094142 6 7 8 9 10 6 H 0.000000 7 C 4.414398 0.000000 8 H 4.389683 1.068380 0.000000 9 C 4.024750 1.344425 2.244536 0.000000 10 H 3.490057 2.244536 2.898270 1.068380 0.000000 11 H 2.495499 4.533637 5.040879 3.715713 3.296174 12 H 4.301480 3.715707 3.296169 4.533629 5.040872 13 C 3.500890 3.678024 4.196483 3.384346 3.624812 14 H 4.119647 3.356429 4.117053 2.865755 3.220004 15 H 4.142164 4.762307 5.284192 4.429267 4.617740 16 C 4.003685 3.384349 3.624817 3.678024 4.196481 17 H 4.746141 2.865764 3.220014 3.356434 4.117056 18 H 4.767237 4.429271 4.617746 4.762308 5.284190 19 O 5.016502 2.260985 3.322636 1.405860 2.068879 20 O 5.556062 1.405860 2.068879 2.260985 3.322636 21 C 5.906032 2.290899 3.262838 2.290899 3.262838 22 H 6.852754 2.984779 3.891960 2.984779 3.891960 23 H 6.094146 3.012086 3.915374 3.012086 3.915374 11 12 13 14 15 11 H 0.000000 12 H 5.018746 0.000000 13 C 2.190661 3.541392 0.000000 14 H 2.504142 4.203305 1.113707 0.000000 15 H 2.501247 4.205180 1.109795 1.773451 0.000000 16 C 3.541392 2.190661 1.542708 2.177999 2.178134 17 H 4.203309 2.504140 2.177999 2.270900 2.883709 18 H 4.205176 2.501249 2.178134 2.883712 2.276919 19 O 3.994454 5.259358 3.441986 2.538011 4.303880 20 O 5.259366 3.994448 3.930058 3.426069 4.881996 21 C 5.001125 5.001118 3.815170 2.958931 4.625505 22 H 5.956005 5.955998 4.893206 3.984004 5.668612 23 H 4.902223 4.902216 3.407321 2.535490 4.022997 16 17 18 19 20 16 C 0.000000 17 H 1.113707 0.000000 18 H 1.109795 1.773451 0.000000 19 O 3.930056 3.426071 4.881997 0.000000 20 O 3.441990 2.538019 4.303887 2.332306 0.000000 21 C 3.815171 2.958935 4.625510 1.457386 1.457386 22 H 4.893207 3.984007 5.668617 2.083649 2.083649 23 H 3.407321 2.535489 4.023001 2.083690 2.083690 21 22 23 21 C 0.000000 22 H 1.097885 0.000000 23 H 1.097071 1.863902 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): 1.8012755 0.7890299 0.7543020 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 363.5238836518 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.582393184974E-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 0.000356108 0.000012873 0.000095453 2 6 0.000212949 -0.000018447 -0.000034472 3 6 0.000212957 0.000018447 -0.000034469 4 6 0.000356102 -0.000012874 0.000095452 5 1 0.000035163 -0.000002840 0.000023905 6 1 0.000035167 0.000002842 0.000023907 7 6 -0.000130906 0.000000865 0.000137576 8 1 -0.000008055 -0.000002328 0.000019867 9 6 -0.000130924 -0.000000868 0.000137561 10 1 -0.000008057 0.000002328 0.000019867 11 1 0.000017037 0.000001880 -0.000002190 12 1 0.000017030 -0.000001880 -0.000002192 13 6 0.000036876 -0.000006903 -0.000152365 14 1 0.000014706 0.000001878 -0.000024824 15 1 -0.000013554 0.000002247 -0.000018170 16 6 0.000036881 0.000006904 -0.000152361 17 1 0.000014705 -0.000001880 -0.000024824 18 1 -0.000013555 -0.000002246 -0.000018169 19 8 -0.000329269 0.000006749 0.000005363 20 8 -0.000329275 -0.000006745 0.000005356 21 6 -0.000325694 -0.000000001 -0.000073719 22 1 -0.000016760 0.000000002 -0.000015676 23 1 -0.000039632 -0.000000001 -0.000010877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356108 RMS 0.000109405 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 = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019728802 at pt 191 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.33747 # 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 2.337369 0.730892 -0.604773 2 6 0 1.700654 1.420516 0.353638 3 6 0 1.700662 -1.420515 0.353626 4 6 0 2.337374 -0.730880 -0.604779 5 1 0 2.884539 1.222945 -1.405482 6 1 0 2.884549 -1.222923 -1.405490 7 6 0 -1.123855 0.672215 -1.211529 8 1 0 -0.606207 1.449117 -1.731100 9 6 0 -1.123853 -0.672206 -1.211535 10 1 0 -0.606202 -1.449103 -1.731111 11 1 0 1.699615 -2.509375 0.374520 12 1 0 1.699600 2.509376 0.374539 13 6 0 0.934184 -0.771361 1.466525 14 1 0 -0.117158 -1.135340 1.415517 15 1 0 1.334276 -1.138428 2.434443 16 6 0 0.934183 0.771349 1.466533 17 1 0 -0.117160 1.135326 1.415535 18 1 0 1.334280 1.138406 2.434453 19 8 0 -2.028032 -1.166148 -0.255025 20 8 0 -2.028036 1.166145 -0.255016 21 6 0 -2.648821 -0.000005 0.360415 22 1 0 -3.716743 -0.000006 0.105689 23 1 0 -2.405097 -0.000008 1.430073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341469 0.000000 3 C 2.439770 2.841030 0.000000 4 C 1.461772 2.439770 1.341469 0.000000 5 H 1.087495 2.129582 3.388791 2.181271 0.000000 6 H 2.181271 3.388791 2.129582 1.087495 2.445868 7 C 3.514495 3.314748 3.848003 3.783772 4.050697 8 H 3.232507 3.109430 4.231136 3.832187 3.513188 9 C 3.783769 3.847998 3.314752 3.514497 4.438065 10 H 3.832183 4.231131 3.109432 3.232508 4.408077 11 H 3.444572 3.929946 1.089061 2.128100 4.301472 12 H 2.128100 1.089061 3.929946 3.444572 2.495488 13 C 2.918213 2.574940 1.499144 2.502175 4.003694 14 H 3.686340 3.311257 2.124478 3.204670 4.746549 15 H 3.706399 3.318460 2.131575 3.226325 4.767014 16 C 2.502175 1.499144 2.574940 2.918213 3.500900 17 H 3.204673 2.124478 3.311261 3.686344 4.120196 18 H 3.226322 2.131574 3.318456 3.706394 4.141926 19 O 4.772610 4.578689 3.786597 4.400972 5.582532 20 O 4.400970 3.786594 4.578695 4.772614 5.045809 21 C 5.131072 4.575572 4.575576 5.131074 5.935661 22 H 6.139319 5.606027 5.606032 6.139322 6.881582 23 H 5.212082 4.475912 4.475917 5.212085 6.125050 6 7 8 9 10 6 H 0.000000 7 C 4.438071 0.000000 8 H 4.408083 1.068406 0.000000 9 C 4.050703 1.344421 2.244531 0.000000 10 H 3.513193 2.244531 2.898220 1.068406 0.000000 11 H 2.495488 4.539830 5.041836 3.723269 3.297674 12 H 4.301472 3.723261 3.297667 4.539822 5.041829 13 C 3.500900 3.673066 4.186661 3.378957 3.613447 14 H 4.120194 3.343959 4.101193 2.851197 3.199825 15 H 4.141928 4.755413 5.273767 4.421868 4.605846 16 C 4.003694 3.378960 3.613451 3.673066 4.186660 17 H 4.746554 2.851206 3.199835 3.343964 4.101197 18 H 4.767009 4.421872 4.605851 4.755414 5.273765 19 O 5.045814 2.260976 3.322648 1.405855 2.068935 20 O 5.582538 1.405855 2.068935 2.260976 3.322648 21 C 5.935666 2.290940 3.262922 2.290940 3.262922 22 H 6.881587 2.984963 3.892195 2.984963 3.892195 23 H 6.125054 3.011897 3.915224 3.011897 3.915224 11 12 13 14 15 11 H 0.000000 12 H 5.018751 0.000000 13 C 2.190674 3.541402 0.000000 14 H 2.504459 4.203355 1.113734 0.000000 15 H 2.501250 4.205133 1.109810 1.773382 0.000000 16 C 3.541402 2.190674 1.542710 2.177931 2.178112 17 H 4.203360 2.504457 2.177931 2.270666 2.883540 18 H 4.205128 2.501252 2.178113 2.883544 2.276835 19 O 4.011974 5.272671 3.448814 2.538326 4.305708 20 O 5.272680 4.011966 3.936037 3.426218 4.883584 21 C 5.020562 5.020553 3.828368 2.968424 4.632782 22 H 5.975461 5.975453 4.906932 3.995202 5.677314 23 H 4.925421 4.925413 3.427406 2.554183 4.035799 16 17 18 19 20 16 C 0.000000 17 H 1.113734 0.000000 18 H 1.109810 1.773382 0.000000 19 O 3.936035 3.426220 4.883585 0.000000 20 O 3.448817 2.538333 4.305715 2.332293 0.000000 21 C 3.828369 2.968427 4.632786 1.457407 1.457407 22 H 4.906933 3.995205 5.677319 2.083686 2.083686 23 H 3.427406 2.554182 4.035803 2.083654 2.083654 21 22 23 21 C 0.000000 22 H 1.097880 0.000000 23 H 1.097073 1.863976 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): 1.8077764 0.7836726 0.7482874 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 363.2354512739 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.583055407727E-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 0.000324738 0.000013697 0.000092012 2 6 0.000193664 -0.000019573 -0.000034562 3 6 0.000193659 0.000019574 -0.000034557 4 6 0.000324752 -0.000013697 0.000092019 5 1 0.000031386 -0.000002987 0.000023637 6 1 0.000031382 0.000002986 0.000023637 7 6 -0.000120268 0.000000835 0.000127025 8 1 -0.000007743 -0.000002288 0.000018384 9 6 -0.000120253 -0.000000832 0.000127034 10 1 -0.000007739 0.000002289 0.000018384 11 1 0.000015314 0.000001986 -0.000002224 12 1 0.000015319 -0.000001986 -0.000002224 13 6 0.000030825 -0.000007098 -0.000144454 14 1 0.000014627 0.000001835 -0.000022990 15 1 -0.000013215 0.000002322 -0.000018343 16 6 0.000030820 0.000007094 -0.000144453 17 1 0.000014627 -0.000001831 -0.000022989 18 1 -0.000013212 -0.000002322 -0.000018343 19 8 -0.000297056 0.000006743 0.000007146 20 8 -0.000297052 -0.000006746 0.000007150 21 6 -0.000294328 0.000000000 -0.000066442 22 1 -0.000014066 -0.000000002 -0.000014035 23 1 -0.000036181 0.000000001 -0.000010812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324752 RMS 0.000099840 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 = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022504486 at pt 191 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.59520 # 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 2.352987 0.730894 -0.601292 2 6 0 1.709323 1.420518 0.352462 3 6 0 1.709330 -1.420517 0.352451 4 6 0 2.352992 -0.730882 -0.601298 5 1 0 2.905800 1.222943 -1.398134 6 1 0 2.905809 -1.222922 -1.398142 7 6 0 -1.129101 0.672214 -1.206065 8 1 0 -0.608622 1.449092 -1.722890 9 6 0 -1.129098 -0.672205 -1.206071 10 1 0 -0.608616 -1.449078 -1.722901 11 1 0 1.708064 -2.509378 0.373252 12 1 0 1.708049 2.509378 0.373271 13 6 0 0.935344 -0.771363 1.460132 14 1 0 -0.115715 -1.135245 1.402520 15 1 0 1.329077 -1.138376 2.430693 16 6 0 0.935343 0.771350 1.460140 17 1 0 -0.115717 1.135232 1.402538 18 1 0 1.329081 1.138354 2.430703 19 8 0 -2.038513 -1.166142 -0.254546 20 8 0 -2.038518 1.166139 -0.254537 21 6 0 -2.662578 -0.000005 0.357633 22 1 0 -3.729142 -0.000006 0.097303 23 1 0 -2.424332 -0.000009 1.428527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341467 0.000000 3 C 2.439772 2.841035 0.000000 4 C 1.461776 2.439772 1.341467 0.000000 5 H 1.087507 2.129596 3.388801 2.181279 0.000000 6 H 2.181279 3.388800 2.129596 1.087507 2.445865 7 C 3.534704 3.323494 3.855539 3.802551 4.076839 8 H 3.247294 3.111393 4.232564 3.844661 3.536633 9 C 3.802547 3.855534 3.323497 3.534706 4.461936 10 H 3.844655 4.232558 3.111394 3.247295 4.426769 11 H 3.444564 3.929951 1.089060 2.128081 4.301465 12 H 2.128081 1.089060 3.929951 3.444564 2.495476 13 C 2.918211 2.574940 1.499138 2.502170 4.003703 14 H 3.686764 3.311391 2.124809 3.205200 4.747027 15 H 3.706143 3.318368 2.131499 3.226054 4.766739 16 C 2.502170 1.499138 2.574940 2.918211 3.500910 17 H 3.205203 2.124810 3.311394 3.686769 4.120804 18 H 3.226051 2.131499 3.318364 3.706139 4.141642 19 O 4.796275 4.594077 3.805192 4.426625 5.609078 20 O 4.426624 3.805189 4.594082 4.796279 5.075167 21 C 5.158454 4.596893 4.596897 5.158457 5.965330 22 H 6.165594 5.626712 5.626716 6.165596 6.910455 23 H 5.241867 4.501434 4.501439 5.241869 6.155967 6 7 8 9 10 6 H 0.000000 7 C 4.461942 0.000000 8 H 4.426776 1.068432 0.000000 9 C 4.076844 1.344419 2.244527 0.000000 10 H 3.536637 2.244527 2.898170 1.068432 0.000000 11 H 2.495476 4.546017 5.042849 3.730811 3.299257 12 H 4.301465 3.730804 3.299252 4.546009 5.042841 13 C 3.500910 3.668031 4.176826 3.373483 3.602056 14 H 4.120801 3.331453 4.085333 2.836564 3.179576 15 H 4.141644 4.748356 5.263262 4.414294 4.593858 16 C 4.003703 3.373486 3.602061 3.668030 4.176824 17 H 4.747033 2.836573 3.179586 3.331458 4.085337 18 H 4.766734 4.414298 4.593864 4.748356 5.263259 19 O 5.075171 2.260967 3.322660 1.405848 2.068991 20 O 5.609084 1.405848 2.068991 2.260967 3.322660 21 C 5.965334 2.290979 3.263004 2.290979 3.263004 22 H 6.910460 2.985107 3.892382 2.985107 3.892382 23 H 6.155971 3.011741 3.915115 3.011741 3.915115 11 12 13 14 15 11 H 0.000000 12 H 5.018756 0.000000 13 C 2.190685 3.541412 0.000000 14 H 2.504756 4.203421 1.113756 0.000000 15 H 2.501269 4.205082 1.109826 1.773294 0.000000 16 C 3.541412 2.190685 1.542713 2.177877 2.178085 17 H 4.203426 2.504754 2.177877 2.270477 2.883370 18 H 4.205078 2.501271 2.178085 2.883374 2.276729 19 O 4.029299 5.285862 3.455401 2.538499 4.307197 20 O 5.285870 4.029293 3.941809 3.426278 4.884869 21 C 5.039812 5.039805 3.841293 2.977763 4.639695 22 H 5.994689 5.994682 4.920337 4.006147 5.685611 23 H 4.948458 4.948451 3.447232 2.572771 4.048246 16 17 18 19 20 16 C 0.000000 17 H 1.113756 0.000000 18 H 1.109826 1.773294 0.000000 19 O 3.941807 3.426281 4.884870 0.000000 20 O 3.455405 2.538508 4.307205 2.332281 0.000000 21 C 3.841294 2.977766 4.639700 1.457428 1.457428 22 H 4.920339 4.006151 5.685617 2.083722 2.083722 23 H 3.447232 2.572771 4.048251 2.083617 2.083617 21 22 23 21 C 0.000000 22 H 1.097876 0.000000 23 H 1.097075 1.864051 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): 1.8144100 0.7783885 0.7423543 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 362.9516627553 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.583658195699E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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 0.000293884 0.000014294 0.000088373 2 6 0.000176111 -0.000020380 -0.000033238 3 6 0.000176124 0.000020378 -0.000033233 4 6 0.000293875 -0.000014295 0.000088372 5 1 0.000027640 -0.000003084 0.000023127 6 1 0.000027645 0.000003085 0.000023129 7 6 -0.000112021 0.000000788 0.000113988 8 1 -0.000007588 -0.000002174 0.000016548 9 6 -0.000112035 -0.000000788 0.000113977 10 1 -0.000007591 0.000002173 0.000016547 11 1 0.000013780 0.000002059 -0.000002140 12 1 0.000013773 -0.000002059 -0.000002143 13 6 0.000027695 -0.000007171 -0.000134121 14 1 0.000014591 0.000001768 -0.000020906 15 1 -0.000012468 0.000002359 -0.000018161 16 6 0.000027702 0.000007174 -0.000134120 17 1 0.000014590 -0.000001770 -0.000020904 18 1 -0.000012468 -0.000002359 -0.000018160 19 8 -0.000267504 0.000006513 0.000007353 20 8 -0.000267509 -0.000006510 0.000007350 21 6 -0.000263834 -0.000000002 -0.000058967 22 1 -0.000011844 0.000000002 -0.000012261 23 1 -0.000032548 -0.000000001 -0.000010412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293884 RMS 0.000090599 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025312717 at pt 191 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.85292 # 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 2.368664 0.730896 -0.597684 2 6 0 1.717985 1.420520 0.351296 3 6 0 1.717994 -1.420519 0.351285 4 6 0 2.368669 -0.730884 -0.597688 5 1 0 2.927142 1.222943 -1.390582 6 1 0 2.927153 -1.222922 -1.390589 7 6 0 -1.134529 0.672213 -1.200744 8 1 0 -0.611349 1.449067 -1.714922 9 6 0 -1.134527 -0.672204 -1.200750 10 1 0 -0.611343 -1.449053 -1.714934 11 1 0 1.716463 -2.509381 0.371960 12 1 0 1.716446 2.509381 0.371978 13 6 0 0.936504 -0.771364 1.453677 14 1 0 -0.114217 -1.135172 1.389482 15 1 0 1.323863 -1.138313 2.426845 16 6 0 0.936503 0.771351 1.453685 17 1 0 -0.114219 1.135159 1.389502 18 1 0 1.323868 1.138291 2.426855 19 8 0 -2.048954 -1.166136 -0.254050 20 8 0 -2.048958 1.166134 -0.254041 21 6 0 -2.676184 -0.000005 0.354946 22 1 0 -3.741401 -0.000006 0.089178 23 1 0 -2.443261 -0.000009 1.427012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341464 0.000000 3 C 2.439775 2.841039 0.000000 4 C 1.461780 2.439775 1.341464 0.000000 5 H 1.087518 2.129609 3.388810 2.181287 0.000000 6 H 2.181287 3.388810 2.129609 1.087518 2.445865 7 C 3.555206 3.332511 3.863316 3.821617 4.103232 8 H 3.262586 3.113819 4.234333 3.857578 3.560512 9 C 3.821613 3.863310 3.332516 3.555208 4.486065 10 H 3.857573 4.234327 3.113822 3.262588 4.445857 11 H 3.444556 3.929955 1.089059 2.128060 4.301458 12 H 2.128060 1.089059 3.929955 3.444556 2.495461 13 C 2.918209 2.574939 1.499132 2.502166 4.003712 14 H 3.687240 3.311549 2.125152 3.205779 4.747561 15 H 3.705851 3.318262 2.131415 3.225744 4.766423 16 C 2.502166 1.499132 2.574939 2.918209 3.500919 17 H 3.205783 2.125153 3.311554 3.687245 4.121462 18 H 3.225741 2.131414 3.318258 3.705845 4.141314 19 O 4.819975 4.609454 3.823746 4.452294 5.635684 20 O 4.452292 3.823742 4.609460 4.819979 5.104559 21 C 5.185770 4.618076 4.618081 5.185773 5.994976 22 H 6.191840 5.647255 5.647260 6.191843 6.939363 23 H 5.271455 4.526703 4.526708 5.271458 6.186734 6 7 8 9 10 6 H 0.000000 7 C 4.486072 0.000000 8 H 4.445865 1.068457 0.000000 9 C 4.103239 1.344417 2.244523 0.000000 10 H 3.560518 2.244523 2.898120 1.068457 0.000000 11 H 2.495461 4.552372 5.044115 3.738553 3.301228 12 H 4.301458 3.738543 3.301219 4.552363 5.044106 13 C 3.500919 3.663201 4.167275 3.368231 3.590987 14 H 4.121459 3.319179 4.069737 2.822175 3.159597 15 H 4.141317 4.741424 5.252982 4.406856 4.582130 16 C 4.003712 3.368234 3.590991 3.663201 4.167274 17 H 4.747567 2.822185 3.159609 3.319186 4.069743 18 H 4.766417 4.406861 4.582136 4.741425 5.252981 19 O 5.104565 2.260958 3.322671 1.405840 2.069045 20 O 5.635691 1.405840 2.069045 2.260958 3.322671 21 C 5.994981 2.291015 3.263083 2.291015 3.263083 22 H 6.939369 2.985223 3.892534 2.985223 3.892533 23 H 6.186739 3.011605 3.915032 3.011605 3.915032 11 12 13 14 15 11 H 0.000000 12 H 5.018762 0.000000 13 C 2.190696 3.541422 0.000000 14 H 2.505033 4.203500 1.113774 0.000000 15 H 2.501302 4.205030 1.109845 1.773191 0.000000 16 C 3.541422 2.190696 1.542715 2.177835 2.178051 17 H 4.203505 2.505030 2.177835 2.270331 2.883199 18 H 4.205025 2.501305 2.178051 2.883204 2.276604 19 O 4.046549 5.299017 3.461955 2.538772 4.308581 20 O 5.299027 4.046540 3.947554 3.426427 4.886057 21 C 5.058913 5.058904 3.854052 2.987063 4.646384 22 H 6.013751 6.013742 4.933522 4.016946 5.693621 23 H 4.971256 4.971247 3.466773 2.591226 4.060373 16 17 18 19 20 16 C 0.000000 17 H 1.113774 0.000000 18 H 1.109845 1.773191 0.000000 19 O 3.947552 3.426430 4.886058 0.000000 20 O 3.461959 2.538781 4.308589 2.332270 0.000000 21 C 3.854053 2.987067 4.646390 1.457449 1.457449 22 H 4.933523 4.016950 5.693628 2.083757 2.083757 23 H 3.466773 2.591226 4.060379 2.083579 2.083579 21 22 23 21 C 0.000000 22 H 1.097870 0.000000 23 H 1.097077 1.864126 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): 1.8210960 0.7731310 0.7364735 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 362.6683567347 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.584202831533E-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 0.000263547 0.000014671 0.000084354 2 6 0.000159915 -0.000020859 -0.000030815 3 6 0.000159913 0.000020860 -0.000030804 4 6 0.000263562 -0.000014671 0.000084362 5 1 0.000023981 -0.000003135 0.000022376 6 1 0.000023976 0.000003135 0.000022377 7 6 -0.000105406 0.000000755 0.000099236 8 1 -0.000007519 -0.000001995 0.000014450 9 6 -0.000105392 -0.000000751 0.000099244 10 1 -0.000007517 0.000001996 0.000014450 11 1 0.000012379 0.000002104 -0.000001968 12 1 0.000012383 -0.000002105 -0.000001968 13 6 0.000026648 -0.000007155 -0.000121990 14 1 0.000014543 0.000001698 -0.000018670 15 1 -0.000011431 0.000002358 -0.000017677 16 6 0.000026645 0.000007149 -0.000121988 17 1 0.000014539 -0.000001695 -0.000018668 18 1 -0.000011427 -0.000002357 -0.000017674 19 8 -0.000240080 0.000006059 0.000006414 20 8 -0.000240080 -0.000006063 0.000006421 21 6 -0.000234291 0.000000001 -0.000051341 22 1 -0.000010082 -0.000000001 -0.000010439 23 1 -0.000028806 0.000000001 -0.000009679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263562 RMS 0.000081636 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 = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028175755 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.11065 # 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 2.384393 0.730899 -0.593933 2 6 0 1.726694 1.420522 0.350190 3 6 0 1.726702 -1.420521 0.350179 4 6 0 2.384399 -0.730887 -0.593938 5 1 0 2.948519 1.222944 -1.382840 6 1 0 2.948529 -1.222923 -1.382847 7 6 0 -1.140254 0.672213 -1.195681 8 1 0 -0.614544 1.449044 -1.707359 9 6 0 -1.140251 -0.672204 -1.195686 10 1 0 -0.614538 -1.449029 -1.707371 11 1 0 1.724869 -2.509384 0.370697 12 1 0 1.724853 2.509384 0.370715 13 6 0 0.937764 -0.771364 1.447243 14 1 0 -0.112569 -1.135117 1.376524 15 1 0 1.318772 -1.138243 2.422966 16 6 0 0.937764 0.771352 1.447252 17 1 0 -0.112571 1.135104 1.376544 18 1 0 1.318778 1.138220 2.422976 19 8 0 -2.059393 -1.166132 -0.253578 20 8 0 -2.059398 1.166129 -0.253569 21 6 0 -2.689616 -0.000005 0.352381 22 1 0 -3.753527 -0.000006 0.081455 23 1 0 -2.461748 -0.000009 1.425533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341461 0.000000 3 C 2.439777 2.841043 0.000000 4 C 1.461785 2.439777 1.341461 0.000000 5 H 1.087529 2.129621 3.388820 2.181296 0.000000 6 H 2.181296 3.388820 2.129621 1.087529 2.445867 7 C 3.576127 3.342016 3.871519 3.841088 4.129939 8 H 3.278578 3.117005 4.236662 3.871106 3.584948 9 C 3.841084 3.871512 3.342020 3.576129 4.510505 10 H 3.871100 4.236654 3.117007 3.278579 4.465438 11 H 3.444548 3.929959 1.089058 2.128040 4.301451 12 H 2.128040 1.089058 3.929959 3.444548 2.495444 13 C 2.918207 2.574937 1.499125 2.502161 4.003720 14 H 3.687755 3.311728 2.125502 3.206396 4.748137 15 H 3.705526 3.318144 2.131322 3.225401 4.766071 16 C 2.502161 1.499125 2.574937 2.918207 3.500927 17 H 3.206399 2.125503 3.311732 3.687761 4.122158 18 H 3.225398 2.131322 3.318139 3.705520 4.140950 19 O 4.843739 4.624907 3.842363 4.478010 5.662341 20 O 4.478008 3.842360 4.624914 4.843744 5.133977 21 C 5.212993 4.639148 4.639153 5.212996 6.024546 22 H 6.218074 5.667710 5.667715 6.218076 6.968299 23 H 5.300712 4.551627 4.551632 5.300715 6.217198 6 7 8 9 10 6 H 0.000000 7 C 4.510512 0.000000 8 H 4.465446 1.068481 0.000000 9 C 4.129945 1.344417 2.244520 0.000000 10 H 3.584953 2.244520 2.898072 1.068481 0.000000 11 H 2.495444 4.559060 5.045822 3.746692 3.303868 12 H 4.301451 3.746683 3.303860 4.559050 5.045812 13 C 3.500927 3.658842 4.158292 3.363489 3.580567 14 H 4.122155 3.307388 4.054652 2.808324 3.140210 15 H 4.140953 4.734888 5.243220 4.399845 4.570991 16 C 4.003720 3.363492 3.580572 3.658842 4.158290 17 H 4.748143 2.808334 3.140222 3.307394 4.054657 18 H 4.766065 4.399850 4.570998 4.734890 5.243218 19 O 5.133981 2.260948 3.322681 1.405829 2.069094 20 O 5.662348 1.405829 2.069094 2.260948 3.322681 21 C 6.024552 2.291046 3.263157 2.291046 3.263157 22 H 6.968304 2.985323 3.892662 2.985323 3.892662 23 H 6.217203 3.011476 3.914962 3.011477 3.914962 11 12 13 14 15 11 H 0.000000 12 H 5.018768 0.000000 13 C 2.190707 3.541431 0.000000 14 H 2.505290 4.203589 1.113786 0.000000 15 H 2.501350 4.204976 1.109866 1.773074 0.000000 16 C 3.541431 2.190707 1.542717 2.177803 2.178013 17 H 4.203594 2.505287 2.177803 2.270221 2.883028 18 H 4.204970 2.501352 2.178013 2.883033 2.276463 19 O 4.063827 5.312220 3.468658 2.539354 4.310066 20 O 5.312230 4.063818 3.953432 3.426817 4.887331 21 C 5.077893 5.077884 3.866731 2.996417 4.652965 22 H 6.032699 6.032691 4.946573 4.027686 5.701445 23 H 4.993736 4.993728 3.485992 2.609504 4.072196 16 17 18 19 20 16 C 0.000000 17 H 1.113785 0.000000 18 H 1.109866 1.773074 0.000000 19 O 3.953431 3.426821 4.887333 0.000000 20 O 3.468662 2.539363 4.310075 2.332261 0.000000 21 C 3.866732 2.996422 4.652972 1.457470 1.457470 22 H 4.946575 4.027691 5.701453 2.083791 2.083791 23 H 3.485993 2.609504 4.072202 2.083542 2.083542 21 22 23 21 C 0.000000 22 H 1.097865 0.000000 23 H 1.097078 1.864200 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): 1.8277542 0.7678597 0.7306210 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 362.3817810947 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.584690713315E-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 0.000233928 0.000014816 0.000079875 2 6 0.000144697 -0.000021025 -0.000027629 3 6 0.000144704 0.000021024 -0.000027625 4 6 0.000233926 -0.000014818 0.000079875 5 1 0.000020437 -0.000003140 0.000021406 6 1 0.000020442 0.000003141 0.000021409 7 6 -0.000099577 0.000000718 0.000083637 8 1 -0.000007442 -0.000001761 0.000012205 9 6 -0.000099590 -0.000000717 0.000083626 10 1 -0.000007444 0.000001760 0.000012204 11 1 0.000011100 0.000002120 -0.000001727 12 1 0.000011096 -0.000002120 -0.000001729 13 6 0.000026792 -0.000007047 -0.000108773 14 1 0.000014436 0.000001624 -0.000016391 15 1 -0.000010223 0.000002326 -0.000016962 16 6 0.000026795 0.000007047 -0.000108773 17 1 0.000014435 -0.000001625 -0.000016392 18 1 -0.000010224 -0.000002325 -0.000016960 19 8 -0.000214343 0.000005429 0.000004837 20 8 -0.000214346 -0.000005425 0.000004836 21 6 -0.000205823 -0.000000002 -0.000043668 22 1 -0.000008732 0.000000001 -0.000008635 23 1 -0.000025045 -0.000000001 -0.000008646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233928 RMS 0.000072957 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031147933 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.36838 # 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 2.400167 0.730901 -0.590033 2 6 0 1.735489 1.420524 0.349186 3 6 0 1.735498 -1.420523 0.349176 4 6 0 2.400173 -0.730889 -0.590037 5 1 0 2.969884 1.222946 -1.374925 6 1 0 2.969896 -1.222925 -1.374931 7 6 0 -1.146372 0.672214 -1.190981 8 1 0 -0.618346 1.449021 -1.700353 9 6 0 -1.146369 -0.672205 -1.190986 10 1 0 -0.618340 -1.449006 -1.700365 11 1 0 1.733335 -2.509387 0.369512 12 1 0 1.733317 2.509388 0.369529 13 6 0 0.939203 -0.771365 1.440901 14 1 0 -0.110697 -1.135077 1.363737 15 1 0 1.313910 -1.138165 2.419116 16 6 0 0.939202 0.771353 1.440910 17 1 0 -0.110699 1.135064 1.363757 18 1 0 1.313916 1.138143 2.419126 19 8 0 -2.069863 -1.166128 -0.253162 20 8 0 -2.069867 1.166126 -0.253152 21 6 0 -2.702845 -0.000005 0.349971 22 1 0 -3.765524 -0.000006 0.074275 23 1 0 -2.479653 -0.000009 1.424107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341457 0.000000 3 C 2.439780 2.841047 0.000000 4 C 1.461791 2.439779 1.341457 0.000000 5 H 1.087539 2.129631 3.388829 2.181305 0.000000 6 H 2.181305 3.388829 2.129631 1.087539 2.445871 7 C 3.597571 3.352193 3.880310 3.861063 4.157007 8 H 3.295440 3.121211 4.239744 3.885391 3.610043 9 C 3.861058 3.880303 3.352199 3.597575 4.535303 10 H 3.885385 4.239737 3.121215 3.295442 4.485599 11 H 3.444541 3.929964 1.089056 2.128018 4.301445 12 H 2.128018 1.089056 3.929964 3.444541 2.495426 13 C 2.918204 2.574935 1.499119 2.502155 4.003726 14 H 3.688296 3.311920 2.125853 3.207034 4.748739 15 H 3.705178 3.318016 2.131224 3.225034 4.765695 16 C 2.502155 1.499119 2.574935 2.918204 3.500933 17 H 3.207038 2.125853 3.311925 3.688302 4.122875 18 H 3.225031 2.131224 3.318011 3.705172 4.140561 19 O 4.867583 4.640506 3.861127 4.503791 5.689031 20 O 4.503789 3.861122 4.640513 4.867588 5.163400 21 C 5.240092 4.660119 4.660125 5.240095 6.053985 22 H 6.244299 5.688112 5.688118 6.244303 6.997251 23 H 5.329506 4.576111 4.576116 5.329509 6.247212 6 7 8 9 10 6 H 0.000000 7 C 4.535311 0.000000 8 H 4.485607 1.068504 0.000000 9 C 4.157014 1.344419 2.244519 0.000000 10 H 3.610050 2.244519 2.898027 1.068504 0.000000 11 H 2.495426 4.566227 5.048142 3.755408 3.307442 12 H 4.301445 3.755397 3.307432 4.566216 5.048132 13 C 3.500933 3.655181 4.150127 3.359506 3.571091 14 H 4.122872 3.296286 4.040286 2.795260 3.121694 15 H 4.140564 4.728981 5.234231 4.393510 4.560739 16 C 4.003726 3.359508 3.571095 3.655181 4.150125 17 H 4.748746 2.795270 3.121705 3.296293 4.040292 18 H 4.765688 4.393515 4.560744 4.728982 5.234230 19 O 5.163406 2.260938 3.322690 1.405815 2.069139 20 O 5.689039 1.405815 2.069139 2.260938 3.322690 21 C 6.053991 2.291074 3.263225 2.291074 3.263225 22 H 6.997257 2.985416 3.892777 2.985416 3.892777 23 H 6.247217 3.011346 3.914895 3.011346 3.914895 11 12 13 14 15 11 H 0.000000 12 H 5.018775 0.000000 13 C 2.190717 3.541440 0.000000 14 H 2.505527 4.203684 1.113792 0.000000 15 H 2.501409 4.204920 1.109888 1.772947 0.000000 16 C 3.541440 2.190717 1.542718 2.177779 2.177970 17 H 4.203690 2.505524 2.177778 2.270141 2.882857 18 H 4.204914 2.501411 2.177970 2.882863 2.276308 19 O 4.081223 5.325536 3.475653 2.540404 4.311817 20 O 5.325547 4.081212 3.959570 3.427566 4.888837 21 C 5.096771 5.096761 3.879387 3.005884 4.659517 22 H 6.051579 6.051569 4.959549 4.038423 5.709145 23 H 5.015817 5.015807 3.504832 2.627542 4.083695 16 17 18 19 20 16 C 0.000000 17 H 1.113792 0.000000 18 H 1.109888 1.772947 0.000000 19 O 3.959569 3.427569 4.888839 0.000000 20 O 3.475657 2.540413 4.311826 2.332254 0.000000 21 C 3.879388 3.005888 4.659523 1.457490 1.457490 22 H 4.959550 4.038427 5.709152 2.083824 2.083824 23 H 3.504833 2.627541 4.083701 2.083505 2.083505 21 22 23 21 C 0.000000 22 H 1.097859 0.000000 23 H 1.097080 1.864273 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): 1.8343087 0.7625446 0.7247801 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 362.0889114746 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.585123611988E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 0.000205241 0.000014750 0.000074929 2 6 0.000130183 -0.000020911 -0.000024057 3 6 0.000130180 0.000020912 -0.000024049 4 6 0.000205255 -0.000014751 0.000074935 5 1 0.000017072 -0.000003109 0.000020264 6 1 0.000017069 0.000003109 0.000020265 7 6 -0.000093912 0.000000676 0.000068007 8 1 -0.000007297 -0.000001484 0.000009925 9 6 -0.000093901 -0.000000673 0.000068013 10 1 -0.000007294 0.000001484 0.000009925 11 1 0.000009899 0.000002108 -0.000001452 12 1 0.000009902 -0.000002109 -0.000001452 13 6 0.000027321 -0.000006893 -0.000095236 14 1 0.000014248 0.000001562 -0.000014172 15 1 -0.000008976 0.000002272 -0.000016103 16 6 0.000027317 0.000006890 -0.000095234 17 1 0.000014248 -0.000001560 -0.000014171 18 1 -0.000008973 -0.000002273 -0.000016102 19 8 -0.000189946 0.000004647 0.000003065 20 8 -0.000189944 -0.000004651 0.000003072 21 6 -0.000178605 0.000000001 -0.000036079 22 1 -0.000007724 -0.000000001 -0.000006915 23 1 -0.000021359 0.000000001 -0.000007377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205255 RMS 0.000064599 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034330286 at pt 286 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.62609 # 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 2.415975 0.730904 -0.585974 2 6 0 1.744399 1.420526 0.348319 3 6 0 1.744408 -1.420526 0.348309 4 6 0 2.415981 -0.730892 -0.585979 5 1 0 2.991204 1.222949 -1.366849 6 1 0 2.991216 -1.222928 -1.366855 7 6 0 -1.152958 0.672216 -1.186736 8 1 0 -0.622868 1.449001 -1.694039 9 6 0 -1.152955 -0.672206 -1.186741 10 1 0 -0.622862 -1.448985 -1.694051 11 1 0 1.741897 -2.509391 0.368444 12 1 0 1.741879 2.509391 0.368461 13 6 0 0.940868 -0.771365 1.434702 14 1 0 -0.108556 -1.135048 1.351178 15 1 0 1.309335 -1.138084 2.415342 16 6 0 0.940868 0.771353 1.434711 17 1 0 -0.108558 1.135036 1.351199 18 1 0 1.309342 1.138061 2.415352 19 8 0 -2.080373 -1.166125 -0.252822 20 8 0 -2.080378 1.166123 -0.252812 21 6 0 -2.715832 -0.000005 0.347757 22 1 0 -3.777382 -0.000006 0.067772 23 1 0 -2.496840 -0.000009 1.422760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341453 0.000000 3 C 2.439782 2.841052 0.000000 4 C 1.461796 2.439782 1.341453 0.000000 5 H 1.087549 2.129638 3.388838 2.181315 0.000000 6 H 2.181315 3.388838 2.129638 1.087549 2.445877 7 C 3.619619 3.363189 3.889815 3.881616 4.184475 8 H 3.313312 3.126657 4.243744 3.900555 3.635886 9 C 3.881610 3.889807 3.363194 3.619622 4.560494 10 H 3.900548 4.243736 3.126661 3.313313 4.506414 11 H 3.444533 3.929969 1.089054 2.127996 4.301438 12 H 2.127996 1.089054 3.929969 3.444533 2.495405 13 C 2.918199 2.574933 1.499112 2.502148 4.003730 14 H 3.688847 3.312119 2.126199 3.207679 4.749351 15 H 3.704817 3.317884 2.131124 3.224654 4.765304 16 C 2.502148 1.499112 2.574933 2.918199 3.500936 17 H 3.207683 2.126199 3.312124 3.688853 4.123595 18 H 3.224650 2.131123 3.317878 3.704810 4.140158 19 O 4.891509 4.656288 3.880081 4.529638 5.715735 20 O 4.529636 3.880077 4.656296 4.891514 5.192808 21 C 5.267022 4.680980 4.680985 5.267026 6.083235 22 H 6.270509 5.708475 5.708480 6.270512 7.026202 23 H 5.357705 4.600049 4.600055 5.357708 6.276637 6 7 8 9 10 6 H 0.000000 7 C 4.560503 0.000000 8 H 4.506424 1.068526 0.000000 9 C 4.184482 1.344422 2.244519 0.000000 10 H 3.635892 2.244519 2.897987 1.068526 0.000000 11 H 2.495405 4.573990 5.051219 3.764839 3.312164 12 H 4.301438 3.764828 3.312153 4.573979 5.051208 13 C 3.500936 3.652393 4.142984 3.356471 3.562796 14 H 4.123592 3.286028 4.026806 2.783168 3.104269 15 H 4.140161 4.723879 5.226225 4.388043 4.551610 16 C 4.003730 3.356474 3.562801 3.652392 4.142982 17 H 4.749358 2.783179 3.104281 3.286035 4.026812 18 H 4.765297 4.388048 4.551616 4.723881 5.226223 19 O 5.192814 2.260927 3.322697 1.405797 2.069176 20 O 5.715743 1.405797 2.069176 2.260927 3.322697 21 C 6.083242 2.291097 3.263288 2.291097 3.263288 22 H 7.026209 2.985511 3.892886 2.985511 3.892886 23 H 6.276642 3.011208 3.914823 3.011208 3.914823 11 12 13 14 15 11 H 0.000000 12 H 5.018782 0.000000 13 C 2.190727 3.541448 0.000000 14 H 2.505745 4.203782 1.113792 0.000000 15 H 2.501476 4.204865 1.109912 1.772814 0.000000 16 C 3.541448 2.190727 1.542719 2.177759 2.177925 17 H 4.203788 2.505742 2.177759 2.270084 2.882689 18 H 4.204859 2.501479 2.177925 2.882694 2.276145 19 O 4.098790 5.339010 3.483027 2.542016 4.313932 20 O 5.339021 4.098780 3.966043 3.428740 4.890662 21 C 5.115544 5.115534 3.892031 3.015470 4.666058 22 H 6.070408 6.070398 4.972462 4.049165 5.716730 23 H 5.037407 5.037398 3.523205 2.645248 4.094802 16 17 18 19 20 16 C 0.000000 17 H 1.113792 0.000000 18 H 1.109912 1.772814 0.000000 19 O 3.966042 3.428743 4.890664 0.000000 20 O 3.483031 2.542025 4.313941 2.332248 0.000000 21 C 3.892032 3.015475 4.666066 1.457511 1.457511 22 H 4.972464 4.049170 5.716738 2.083855 2.083855 23 H 3.523206 2.645249 4.094810 2.083470 2.083470 21 22 23 21 C 0.000000 22 H 1.097853 0.000000 23 H 1.097082 1.864345 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): 1.8406940 0.7571686 0.7189438 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 361.7877462162 Hartrees. Integral buffers will 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_2\exo\E2_exo_pm6IRC1_vhp115.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.585503778726E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 0.000177803 0.000014523 0.000069627 2 6 0.000116147 -0.000020601 -0.000020453 3 6 0.000116156 0.000020600 -0.000020445 4 6 0.000177796 -0.000014525 0.000069624 5 1 0.000013909 -0.000003050 0.000019019 6 1 0.000013909 0.000003051 0.000019019 7 6 -0.000087841 0.000000628 0.000053161 8 1 -0.000007031 -0.000001184 0.000007725 9 6 -0.000087854 -0.000000626 0.000053150 10 1 -0.000007033 0.000001184 0.000007724 11 1 0.000008763 0.000002078 -0.000001167 12 1 0.000008761 -0.000002078 -0.000001168 13 6 0.000027534 -0.000006716 -0.000082105 14 1 0.000013982 0.000001514 -0.000012093 15 1 -0.000007796 0.000002210 -0.000015205 16 6 0.000027537 0.000006716 -0.000082105 17 1 0.000013979 -0.000001514 -0.000012093 18 1 -0.000007796 -0.000002209 -0.000015203 19 8 -0.000166639 0.000003786 0.000001498 20 8 -0.000166642 -0.000003782 0.000001501 21 6 -0.000152835 -0.000000001 -0.000028718 22 1 -0.000006972 0.000000000 -0.000005334 23 1 -0.000017837 -0.000000001 -0.000005959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177803 RMS 0.000056616 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 = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037934319 at pt 286 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.88380 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001376 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 -0.05312 -12.88380 2 -0.05308 -12.62609 3 -0.05304 -12.36838 4 -0.05299 -12.11065 5 -0.05293 -11.85292 6 -0.05287 -11.59520 7 -0.05281 -11.33747 8 -0.05273 -11.07975 9 -0.05266 -10.82204 10 -0.05257 -10.56435 11 -0.05248 -10.30667 12 -0.05238 -10.04901 13 -0.05227 -9.79136 14 -0.05215 -9.53371 15 -0.05202 -9.27608 16 -0.05187 -9.01845 17 -0.05171 -8.76081 18 -0.05152 -8.50316 19 -0.05132 -8.24551 20 -0.05109 -7.98785 21 -0.05083 -7.73018 22 -0.05053 -7.47251 23 -0.05020 -7.21483 24 -0.04983 -6.95716 25 -0.04941 -6.69949 26 -0.04893 -6.44182 27 -0.04839 -6.18415 28 -0.04778 -5.92648 29 -0.04710 -5.66881 30 -0.04633 -5.41113 31 -0.04547 -5.15346 32 -0.04450 -4.89577 33 -0.04341 -4.63809 34 -0.04220 -4.38040 35 -0.04084 -4.12270 36 -0.03933 -3.86500 37 -0.03766 -3.60730 38 -0.03581 -3.34960 39 -0.03377 -3.09189 40 -0.03152 -2.83419 41 -0.02907 -2.57649 42 -0.02639 -2.31879 43 -0.02350 -2.06111 44 -0.02040 -1.80343 45 -0.01710 -1.54576 46 -0.01364 -1.28811 47 -0.01011 -1.03047 48 -0.00663 -0.77284 49 -0.00345 -0.51523 50 -0.00101 -0.25763 51 0.00000 0.00000 52 -0.00127 0.25773 53 -0.00521 0.51540 54 -0.01141 0.77308 55 -0.01914 1.03075 56 -0.02781 1.28842 57 -0.03699 1.54610 58 -0.04640 1.80378 59 -0.05579 2.06147 60 -0.06498 2.31916 61 -0.07377 2.57685 62 -0.08195 2.83455 63 -0.08933 3.09223 64 -0.09567 3.34988 65 -0.10075 3.60744 66 -0.10440 3.86465 67 -0.10658 4.12012 68 -0.10763 4.37149 69 -0.10809 4.62525 70 -0.10821 4.85124 71 -0.10824 5.10450 -------------------------------------------------------------------------- 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 2.415975 0.730904 -0.585974 2 6 0 1.744399 1.420526 0.348319 3 6 0 1.744408 -1.420526 0.348309 4 6 0 2.415981 -0.730892 -0.585979 5 1 0 2.991204 1.222949 -1.366849 6 1 0 2.991216 -1.222928 -1.366855 7 6 0 -1.152958 0.672216 -1.186736 8 1 0 -0.622868 1.449001 -1.694039 9 6 0 -1.152955 -0.672206 -1.186741 10 1 0 -0.622862 -1.448985 -1.694051 11 1 0 1.741897 -2.509391 0.368444 12 1 0 1.741879 2.509391 0.368461 13 6 0 0.940868 -0.771365 1.434702 14 1 0 -0.108556 -1.135048 1.351178 15 1 0 1.309335 -1.138084 2.415342 16 6 0 0.940868 0.771353 1.434711 17 1 0 -0.108558 1.135036 1.351199 18 1 0 1.309342 1.138061 2.415352 19 8 0 -2.080373 -1.166125 -0.252822 20 8 0 -2.080378 1.166123 -0.252812 21 6 0 -2.715832 -0.000005 0.347757 22 1 0 -3.777382 -0.000006 0.067772 23 1 0 -2.496840 -0.000009 1.422760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341453 0.000000 3 C 2.439782 2.841052 0.000000 4 C 1.461796 2.439782 1.341453 0.000000 5 H 1.087549 2.129638 3.388838 2.181315 0.000000 6 H 2.181315 3.388838 2.129638 1.087549 2.445877 7 C 3.619619 3.363189 3.889815 3.881616 4.184475 8 H 3.313312 3.126657 4.243744 3.900555 3.635886 9 C 3.881610 3.889807 3.363194 3.619622 4.560494 10 H 3.900548 4.243736 3.126661 3.313313 4.506414 11 H 3.444533 3.929969 1.089054 2.127996 4.301438 12 H 2.127996 1.089054 3.929969 3.444533 2.495405 13 C 2.918199 2.574933 1.499112 2.502148 4.003730 14 H 3.688847 3.312119 2.126199 3.207679 4.749351 15 H 3.704817 3.317884 2.131124 3.224654 4.765304 16 C 2.502148 1.499112 2.574933 2.918199 3.500936 17 H 3.207683 2.126199 3.312124 3.688853 4.123595 18 H 3.224650 2.131123 3.317878 3.704810 4.140158 19 O 4.891509 4.656288 3.880081 4.529638 5.715735 20 O 4.529636 3.880077 4.656296 4.891514 5.192808 21 C 5.267022 4.680980 4.680985 5.267026 6.083235 22 H 6.270509 5.708475 5.708480 6.270512 7.026202 23 H 5.357705 4.600049 4.600055 5.357708 6.276637 6 7 8 9 10 6 H 0.000000 7 C 4.560503 0.000000 8 H 4.506424 1.068526 0.000000 9 C 4.184482 1.344422 2.244519 0.000000 10 H 3.635892 2.244519 2.897987 1.068526 0.000000 11 H 2.495405 4.573990 5.051219 3.764839 3.312164 12 H 4.301438 3.764828 3.312153 4.573979 5.051208 13 C 3.500936 3.652393 4.142984 3.356471 3.562796 14 H 4.123592 3.286028 4.026806 2.783168 3.104269 15 H 4.140161 4.723879 5.226225 4.388043 4.551610 16 C 4.003730 3.356474 3.562801 3.652392 4.142982 17 H 4.749358 2.783179 3.104281 3.286035 4.026812 18 H 4.765297 4.388048 4.551616 4.723881 5.226223 19 O 5.192814 2.260927 3.322697 1.405797 2.069176 20 O 5.715743 1.405797 2.069176 2.260927 3.322697 21 C 6.083242 2.291097 3.263288 2.291097 3.263288 22 H 7.026209 2.985511 3.892886 2.985511 3.892886 23 H 6.276642 3.011208 3.914823 3.011208 3.914823 11 12 13 14 15 11 H 0.000000 12 H 5.018782 0.000000 13 C 2.190727 3.541448 0.000000 14 H 2.505745 4.203782 1.113792 0.000000 15 H 2.501476 4.204865 1.109912 1.772814 0.000000 16 C 3.541448 2.190727 1.542719 2.177759 2.177925 17 H 4.203788 2.505742 2.177759 2.270084 2.882689 18 H 4.204859 2.501479 2.177925 2.882694 2.276145 19 O 4.098790 5.339010 3.483027 2.542016 4.313932 20 O 5.339021 4.098780 3.966043 3.428740 4.890662 21 C 5.115544 5.115534 3.892031 3.015470 4.666058 22 H 6.070408 6.070398 4.972462 4.049165 5.716730 23 H 5.037407 5.037398 3.523205 2.645248 4.094802 16 17 18 19 20 16 C 0.000000 17 H 1.113792 0.000000 18 H 1.109912 1.772814 0.000000 19 O 3.966042 3.428743 4.890664 0.000000 20 O 3.483031 2.542025 4.313941 2.332248 0.000000 21 C 3.892032 3.015475 4.666066 1.457511 1.457511 22 H 4.972464 4.049170 5.716738 2.083855 2.083855 23 H 3.523206 2.645249 4.094810 2.083470 2.083470 21 22 23 21 C 0.000000 22 H 1.097853 0.000000 23 H 1.097082 1.864345 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): 1.8406940 0.7571686 0.7189438 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 Alpha occ. eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 Alpha occ. eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 Alpha occ. eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 Alpha occ. eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 Alpha occ. eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32207 Alpha virt. eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 Alpha virt. eigenvalues -- 0.20448 0.20604 0.21052 0.21681 0.22090 Alpha virt. eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 Alpha virt. eigenvalues -- 0.24225 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 1 1 C 1S 0.00835 0.00288 0.35556 -0.00857 0.40536 2 1PX -0.00375 -0.00141 -0.07111 -0.00159 0.01203 3 1PY -0.00099 0.00209 -0.04485 0.00113 -0.07202 4 1PZ 0.00315 0.00101 0.09716 -0.00612 -0.01615 5 2 C 1S 0.01342 0.00746 0.36772 -0.01289 0.06417 6 1PX -0.00426 -0.00219 0.00317 -0.00273 0.13641 7 1PY -0.00449 0.00006 -0.11758 0.00430 -0.03048 8 1PZ 0.00148 0.00024 -0.00770 -0.00635 -0.18694 9 3 C 1S 0.01342 -0.00752 0.36772 -0.01289 0.06417 10 1PX -0.00426 0.00219 0.00317 -0.00273 0.13641 11 1PY 0.00449 0.00004 0.11758 -0.00430 0.03049 12 1PZ 0.00148 -0.00024 -0.00769 -0.00635 -0.18694 13 4 C 1S 0.00835 -0.00294 0.35556 -0.00857 0.40536 14 1PX -0.00375 0.00142 -0.07111 -0.00159 0.01202 15 1PY 0.00099 0.00208 0.04485 -0.00113 0.07202 16 1PZ 0.00315 -0.00103 0.09716 -0.00612 -0.01615 17 5 H 1S 0.00203 0.00114 0.10758 -0.00175 0.17954 18 6 H 1S 0.00203 -0.00116 0.10758 -0.00175 0.17954 19 7 C 1S 0.29910 0.15411 0.01067 0.46531 -0.00892 20 1PX -0.12758 -0.10196 0.02037 0.04235 -0.01098 21 1PY -0.07634 0.11711 -0.00246 -0.12856 0.00596 22 1PZ 0.12867 0.10274 -0.00314 -0.04235 -0.00196 23 8 H 1S 0.06380 0.06226 0.01286 0.18854 -0.00305 24 9 C 1S 0.29910 -0.15411 0.01064 0.46531 -0.00892 25 1PX -0.12758 0.10196 0.02039 0.04235 -0.01098 26 1PY 0.07634 0.11711 0.00249 0.12856 -0.00596 27 1PZ 0.12867 -0.10274 -0.00315 -0.04235 -0.00196 28 10 H 1S 0.06380 -0.06226 0.01285 0.18854 -0.00305 29 11 H 1S 0.00463 -0.00375 0.11779 -0.00341 0.01212 30 12 H 1S 0.00463 0.00373 0.11779 -0.00341 0.01212 31 13 C 1S 0.02420 -0.00733 0.36369 -0.02440 -0.39666 32 1PX -0.00579 0.00211 0.04886 -0.00386 0.04505 33 1PY 0.00329 0.00421 0.05161 -0.00406 -0.07255 34 1PZ -0.00437 0.00190 -0.06738 -0.00358 -0.06072 35 14 H 1S 0.02261 -0.01027 0.13796 -0.00804 -0.18559 36 15 H 1S 0.00798 -0.00277 0.13819 -0.01240 -0.18733 37 16 C 1S 0.02420 0.00726 0.36369 -0.02440 -0.39666 38 1PX -0.00579 -0.00212 0.04886 -0.00386 0.04505 39 1PY -0.00329 0.00422 -0.05161 0.00406 0.07255 40 1PZ -0.00437 -0.00189 -0.06738 -0.00358 -0.06072 41 17 H 1S 0.02261 0.01024 0.13796 -0.00804 -0.18559 42 18 H 1S 0.00798 0.00274 0.13819 -0.01240 -0.18733 43 19 O 1S 0.47964 -0.62802 -0.03433 -0.14056 0.02566 44 1PX 0.04655 -0.04468 0.00866 0.19295 -0.00944 45 1PY 0.21731 -0.09049 -0.01189 -0.05820 0.00298 46 1PZ -0.04950 0.04760 0.00218 -0.19052 -0.00672 47 20 O 1S 0.47964 0.62802 -0.03421 -0.14056 0.02566 48 1PX 0.04655 0.04468 0.00867 0.19295 -0.00944 49 1PY -0.21731 -0.09049 0.01187 0.05820 -0.00298 50 1PZ -0.04950 -0.04760 0.00217 -0.19052 -0.00672 51 21 C 1S 0.33041 0.00000 -0.02301 -0.42724 0.00293 52 1PX 0.14241 0.00000 -0.00312 0.02034 -0.00275 53 1PY 0.00000 0.24724 0.00002 0.00000 0.00000 54 1PZ -0.13575 0.00000 0.01309 -0.02481 -0.01542 55 22 H 1S 0.10192 0.00000 -0.01005 -0.19306 0.00428 56 23 H 1S 0.10205 0.00000 -0.00078 -0.19753 -0.01230 6 7 8 9 10 O O O O O Eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 1 1 C 1S 0.26654 0.00600 -0.03307 0.28311 -0.21070 2 1PX -0.06436 -0.00037 -0.00080 0.00290 -0.13780 3 1PY 0.18186 -0.00275 -0.02121 0.17946 0.24172 4 1PZ 0.08865 -0.00592 -0.00515 -0.00404 0.19188 5 2 C 1S 0.46964 -0.00907 -0.01861 0.02480 0.36061 6 1PX 0.01672 0.00100 -0.02242 0.18768 -0.00839 7 1PY -0.00191 0.00063 0.00197 -0.01559 0.14668 8 1PZ -0.02589 -0.00876 0.01817 -0.25886 0.01256 9 3 C 1S -0.46964 -0.00907 0.01861 -0.02480 0.36061 10 1PX -0.01672 0.00100 0.02242 -0.18768 -0.00839 11 1PY -0.00191 -0.00063 0.00197 -0.01560 -0.14668 12 1PZ 0.02589 -0.00876 -0.01817 0.25886 0.01256 13 4 C 1S -0.26654 0.00600 0.03307 -0.28311 -0.21070 14 1PX 0.06436 -0.00037 0.00080 -0.00290 -0.13780 15 1PY 0.18186 0.00275 -0.02121 0.17946 -0.24172 16 1PZ -0.08865 -0.00592 0.00515 0.00404 0.19188 17 5 H 1S 0.11431 0.00437 -0.01824 0.17633 -0.15811 18 6 H 1S -0.11431 0.00437 0.01824 -0.17633 -0.15811 19 7 C 1S 0.01001 0.21571 0.35510 0.03112 0.00143 20 1PX 0.00775 0.11112 0.00758 -0.00307 -0.00056 21 1PY 0.00788 -0.21918 0.26059 0.02272 0.00228 22 1PZ -0.00106 -0.11462 -0.00515 -0.00370 -0.00732 23 8 H 1S 0.01347 0.07720 0.26959 0.02424 0.00524 24 9 C 1S -0.01001 0.21571 -0.35510 -0.03112 0.00143 25 1PX -0.00775 0.11111 -0.00758 0.00307 -0.00056 26 1PY 0.00788 0.21918 0.26059 0.02272 -0.00228 27 1PZ 0.00106 -0.11462 0.00515 0.00370 -0.00732 28 10 H 1S -0.01347 0.07720 -0.26959 -0.02424 0.00524 29 11 H 1S -0.21525 -0.00386 0.00616 0.00261 0.25234 30 12 H 1S 0.21525 -0.00386 -0.00616 -0.00261 0.25234 31 13 C 1S -0.23117 -0.01864 -0.02209 0.35683 -0.14488 32 1PX -0.04986 -0.00781 0.00829 -0.01825 0.11312 33 1PY 0.13960 -0.00223 0.01188 -0.19642 -0.16510 34 1PZ 0.06805 -0.00270 -0.00132 0.02655 -0.15202 35 14 H 1S -0.10484 0.00066 -0.01961 0.20125 -0.08944 36 15 H 1S -0.10529 -0.01069 -0.01116 0.20537 -0.09050 37 16 C 1S 0.23117 -0.01864 0.02209 -0.35683 -0.14488 38 1PX 0.04986 -0.00781 -0.00829 0.01825 0.11311 39 1PY 0.13960 0.00223 0.01188 -0.19642 0.16510 40 1PZ -0.06804 -0.00270 0.00132 -0.02655 -0.15202 41 17 H 1S 0.10484 0.00066 0.01961 -0.20125 -0.08944 42 18 H 1S 0.10529 -0.01069 0.01116 -0.20537 -0.09050 43 19 O 1S 0.01695 -0.36626 0.13416 0.00446 0.00192 44 1PX -0.00869 -0.11112 -0.28700 -0.01808 -0.01183 45 1PY 0.00382 0.17184 0.06511 0.00423 0.00203 46 1PZ 0.00237 0.10551 0.28194 0.03220 -0.00507 47 20 O 1S -0.01695 -0.36626 -0.13416 -0.00446 0.00192 48 1PX 0.00869 -0.11112 0.28700 0.01808 -0.01183 49 1PY 0.00382 -0.17184 0.06511 0.00423 -0.00203 50 1PZ -0.00237 0.10551 -0.28194 -0.03220 -0.00507 51 21 C 1S 0.00000 0.47911 0.00000 0.00000 0.00973 52 1PX 0.00000 -0.09322 0.00000 0.00000 -0.01225 53 1PY -0.01070 0.00000 -0.29933 -0.02506 0.00000 54 1PZ 0.00000 0.08892 0.00000 0.00000 -0.01161 55 22 H 1S 0.00000 0.25001 0.00000 0.00000 0.01284 56 23 H 1S 0.00000 0.25176 0.00000 0.00000 -0.00743 11 12 13 14 15 O O O O O Eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 1 1 C 1S -0.00049 0.01383 0.03428 0.23565 -0.00172 2 1PX 0.00007 0.05189 0.19338 0.11351 0.01589 3 1PY -0.01000 0.07923 0.17557 0.11089 0.00407 4 1PZ 0.02746 -0.10245 -0.24367 -0.15809 -0.00497 5 2 C 1S 0.00594 0.01398 0.02294 -0.23799 -0.00108 6 1PX 0.01408 -0.01342 0.02372 0.04527 0.01536 7 1PY -0.02272 0.13762 0.32149 -0.20809 0.00896 8 1PZ 0.01434 -0.03534 0.00479 -0.06729 0.01732 9 3 C 1S 0.00594 0.01398 0.02294 0.23799 -0.00108 10 1PX 0.01408 -0.01342 0.02372 -0.04527 0.01536 11 1PY 0.02272 -0.13762 -0.32149 -0.20809 -0.00895 12 1PZ 0.01434 -0.03534 0.00478 0.06729 0.01732 13 4 C 1S -0.00049 0.01383 0.03428 -0.23565 -0.00171 14 1PX 0.00007 0.05189 0.19339 -0.11351 0.01590 15 1PY 0.01000 -0.07923 -0.17557 0.11089 -0.00408 16 1PZ 0.02746 -0.10245 -0.24367 0.15810 -0.00498 17 5 H 1S -0.01604 0.09466 0.24857 0.27134 0.00892 18 6 H 1S -0.01604 0.09466 0.24857 -0.27134 0.00893 19 7 C 1S -0.10247 -0.01326 -0.00312 -0.00040 0.02213 20 1PX -0.19883 0.11964 -0.07249 0.00418 0.22573 21 1PY -0.28382 -0.03118 0.00382 -0.00052 -0.21388 22 1PZ 0.17069 0.15603 -0.04700 0.00473 -0.23873 23 8 H 1S -0.29581 -0.02915 -0.00707 -0.00108 0.05599 24 9 C 1S -0.10247 -0.01326 -0.00312 0.00040 0.02213 25 1PX -0.19883 0.11964 -0.07249 -0.00417 0.22573 26 1PY 0.28382 0.03118 -0.00382 -0.00052 0.21389 27 1PZ 0.17070 0.15603 -0.04700 -0.00473 -0.23873 28 10 H 1S -0.29581 -0.02915 -0.00707 0.00108 0.05599 29 11 H 1S -0.01256 0.09528 0.22090 0.26603 0.00593 30 12 H 1S -0.01256 0.09528 0.22090 -0.26603 0.00594 31 13 C 1S 0.00599 -0.02210 0.02241 -0.19195 0.00561 32 1PX 0.03505 -0.12956 -0.07502 0.12009 0.06026 33 1PY 0.01262 -0.07290 -0.13143 0.06666 0.00053 34 1PZ 0.00249 0.01466 0.19656 -0.16213 0.04784 35 14 H 1S -0.02787 0.10634 0.06847 -0.17272 -0.04357 36 15 H 1S 0.00882 -0.01311 0.13991 -0.17637 0.04555 37 16 C 1S 0.00599 -0.02210 0.02241 0.19195 0.00560 38 1PX 0.03505 -0.12956 -0.07502 -0.12008 0.06026 39 1PY -0.01262 0.07290 0.13142 0.06666 -0.00053 40 1PZ 0.00249 0.01466 0.19656 0.16214 0.04784 41 17 H 1S -0.02787 0.10634 0.06847 0.17271 -0.04358 42 18 H 1S 0.00882 -0.01311 0.13991 0.17638 0.04555 43 19 O 1S -0.18734 -0.01991 -0.01357 0.00277 0.17365 44 1PX 0.00512 0.25587 -0.09267 -0.01341 -0.31301 45 1PY 0.33582 0.03894 0.00839 0.00056 -0.02777 46 1PZ -0.04996 0.25893 -0.11867 -0.01481 0.31406 47 20 O 1S -0.18734 -0.01991 -0.01357 -0.00276 0.17365 48 1PX 0.00512 0.25587 -0.09267 0.01341 -0.31301 49 1PY -0.33582 -0.03894 -0.00839 0.00056 0.02777 50 1PZ -0.04996 0.25893 -0.11867 0.01482 0.31406 51 21 C 1S -0.11673 -0.01876 0.00105 0.00000 -0.14580 52 1PX 0.21080 0.39945 -0.15361 0.00000 0.24349 53 1PY 0.00000 0.00000 0.00000 0.00109 0.00000 54 1PZ -0.26471 0.35925 -0.16019 0.00000 -0.21331 55 22 H 1S -0.15521 -0.31805 0.12384 0.00000 -0.20834 56 23 H 1S -0.20862 0.27316 -0.11930 0.00000 -0.19733 16 17 18 19 20 O O O O O Eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 1 1 C 1S -0.00343 0.00079 0.00518 -0.02932 -0.00163 2 1PX -0.00560 0.09584 0.12294 0.19283 -0.01166 3 1PY -0.00179 -0.00599 -0.34869 0.02495 -0.00018 4 1PZ -0.00758 0.09541 -0.16958 -0.26144 -0.00566 5 2 C 1S -0.00621 0.00054 0.02683 -0.07510 -0.00438 6 1PX -0.01221 0.16540 -0.23898 -0.01288 -0.00508 7 1PY 0.00349 -0.01189 0.03270 0.45991 -0.00298 8 1PZ -0.00950 0.10849 0.33347 0.03080 -0.00682 9 3 C 1S 0.00621 0.00054 0.02683 0.07510 -0.00438 10 1PX 0.01221 0.16540 -0.23898 0.01287 -0.00508 11 1PY 0.00349 0.01189 -0.03270 0.45991 0.00298 12 1PZ 0.00950 0.10849 0.33347 -0.03079 -0.00682 13 4 C 1S 0.00343 0.00080 0.00518 0.02932 -0.00163 14 1PX 0.00560 0.09584 0.12294 -0.19283 -0.01166 15 1PY -0.00179 0.00599 0.34870 0.02495 0.00018 16 1PZ 0.00758 0.09541 -0.16958 0.26144 -0.00566 17 5 H 1S -0.00006 -0.01382 0.02853 0.20443 -0.00202 18 6 H 1S 0.00006 -0.01381 0.02853 -0.20443 -0.00202 19 7 C 1S 0.19625 0.01781 0.00014 -0.00393 -0.03874 20 1PX 0.23031 -0.02647 0.00463 0.00254 0.07627 21 1PY 0.13677 0.02660 0.00476 -0.00096 0.43486 22 1PZ -0.23138 0.02144 0.00691 0.00190 -0.06252 23 8 H 1S 0.33251 0.00173 0.00160 -0.00064 0.26610 24 9 C 1S -0.19625 0.01781 0.00014 0.00393 -0.03874 25 1PX -0.23031 -0.02647 0.00463 -0.00254 0.07627 26 1PY 0.13677 -0.02660 -0.00476 -0.00097 -0.43486 27 1PZ 0.23138 0.02144 0.00691 -0.00190 -0.06252 28 10 H 1S -0.33251 0.00173 0.00160 0.00064 0.26610 29 11 H 1S -0.00042 -0.00670 0.04749 -0.30448 -0.00347 30 12 H 1S 0.00042 -0.00669 0.04749 0.30448 -0.00347 31 13 C 1S 0.00367 -0.00886 -0.00556 0.04248 0.00024 32 1PX 0.01192 0.40191 0.16984 0.10222 0.01488 33 1PY -0.00195 -0.00149 -0.28645 0.01231 0.00543 34 1PZ 0.00525 0.30082 -0.21796 -0.14978 0.01322 35 14 H 1S -0.00854 -0.27341 -0.03875 -0.04500 -0.01229 36 15 H 1S 0.00796 0.27411 -0.03364 -0.05466 0.01122 37 16 C 1S -0.00367 -0.00887 -0.00556 -0.04248 0.00024 38 1PX -0.01192 0.40192 0.16984 -0.10222 0.01488 39 1PY -0.00195 0.00148 0.28645 0.01231 -0.00543 40 1PZ -0.00525 0.30082 -0.21796 0.14979 0.01322 41 17 H 1S 0.00854 -0.27341 -0.03876 0.04500 -0.01229 42 18 H 1S -0.00796 0.27410 -0.03364 0.05466 0.01122 43 19 O 1S 0.08613 -0.01055 -0.00202 -0.00313 -0.13874 44 1PX 0.26173 0.09635 0.00903 -0.00941 0.01078 45 1PY -0.12812 -0.01233 0.00349 0.01051 0.33299 46 1PZ -0.24967 0.00545 0.00456 -0.01037 -0.00804 47 20 O 1S -0.08613 -0.01055 -0.00202 0.00313 -0.13874 48 1PX -0.26173 0.09635 0.00903 0.00941 0.01079 49 1PY -0.12812 0.01233 -0.00349 0.01051 -0.33299 50 1PZ 0.24967 0.00545 0.00456 0.01037 -0.00804 51 21 C 1S 0.00000 0.03482 0.00483 0.00000 0.07684 52 1PX 0.00000 0.05933 0.00484 0.00000 0.28776 53 1PY 0.37482 0.00000 0.00000 -0.00566 0.00000 54 1PZ 0.00000 0.17441 0.00674 0.00000 -0.27507 55 22 H 1S 0.00000 -0.05327 -0.00212 0.00000 -0.12138 56 23 H 1S 0.00000 0.13723 0.00428 0.00000 -0.12652 21 22 23 24 25 O O O O O Eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 1 1 C 1S -0.00064 -0.06575 0.00541 -0.00560 0.00516 2 1PX -0.00842 0.14634 0.06322 0.00524 -0.05671 3 1PY -0.00097 0.26791 0.00127 0.02494 0.00053 4 1PZ 0.00209 -0.18550 0.02239 -0.01256 -0.08961 5 2 C 1S 0.00005 0.01880 -0.00172 -0.00347 -0.00166 6 1PX -0.00706 -0.05832 0.10158 0.00327 -0.18832 7 1PY -0.00706 -0.04539 -0.00742 -0.00789 -0.00050 8 1PZ -0.00768 0.09288 0.09769 0.00391 -0.08905 9 3 C 1S -0.00005 0.01880 0.00172 -0.00347 0.00166 10 1PX 0.00706 -0.05832 -0.10158 0.00327 0.18832 11 1PY -0.00706 0.04539 -0.00741 0.00789 -0.00050 12 1PZ 0.00768 0.09288 -0.09769 0.00392 0.08906 13 4 C 1S 0.00064 -0.06575 -0.00541 -0.00560 -0.00516 14 1PX 0.00842 0.14634 -0.06322 0.00524 0.05671 15 1PY -0.00097 -0.26790 0.00126 -0.02494 0.00054 16 1PZ -0.00209 -0.18550 -0.02239 -0.01256 0.08961 17 5 H 1S -0.00499 0.22153 0.01757 0.01548 0.03137 18 6 H 1S 0.00499 0.22153 -0.01756 0.01548 -0.03137 19 7 C 1S -0.07328 0.00217 0.00288 -0.00078 -0.01148 20 1PX 0.15134 -0.01387 -0.10308 0.33252 -0.08347 21 1PY 0.03647 0.00394 0.00811 -0.01016 -0.00655 22 1PZ -0.13407 -0.01056 -0.12788 0.33153 -0.06803 23 8 H 1S 0.08794 0.00164 0.01069 -0.00088 -0.01337 24 9 C 1S 0.07328 0.00217 -0.00288 -0.00078 0.01148 25 1PX -0.15134 -0.01387 0.10309 0.33252 0.08347 26 1PY 0.03647 -0.00394 0.00811 0.01016 -0.00655 27 1PZ 0.13407 -0.01056 0.12789 0.33153 0.06803 28 10 H 1S -0.08794 0.00164 -0.01069 -0.00088 0.01337 29 11 H 1S 0.00494 -0.02577 0.00591 -0.00769 0.00297 30 12 H 1S -0.00494 -0.02577 -0.00592 -0.00769 -0.00297 31 13 C 1S 0.00079 0.08888 -0.01349 -0.00355 -0.01162 32 1PX 0.00995 0.19419 -0.23550 0.05350 0.30108 33 1PY -0.00096 0.36689 0.00772 0.01617 0.00827 34 1PZ 0.00947 -0.25503 -0.16247 0.01650 0.25875 35 14 H 1S -0.00899 -0.16655 0.18734 -0.03416 -0.23017 36 15 H 1S 0.00942 -0.16844 -0.17999 0.02038 0.25194 37 16 C 1S -0.00079 0.08888 0.01349 -0.00355 0.01162 38 1PX -0.00995 0.19419 0.23551 0.05349 -0.30108 39 1PY -0.00096 -0.36688 0.00772 -0.01617 0.00826 40 1PZ -0.00947 -0.25504 0.16247 0.01649 -0.25875 41 17 H 1S 0.00899 -0.16656 -0.18734 -0.03415 0.23017 42 18 H 1S -0.00942 -0.16844 0.17999 0.02038 -0.25195 43 19 O 1S -0.19567 0.00090 -0.01187 0.00334 0.00079 44 1PX 0.06917 0.00110 0.38944 0.22175 0.27660 45 1PY 0.59708 0.00054 0.04379 -0.00227 0.01650 46 1PZ -0.13126 -0.00758 0.38036 0.22535 0.28519 47 20 O 1S 0.19567 0.00090 0.01187 0.00334 -0.00079 48 1PX -0.06917 0.00110 -0.38944 0.22176 -0.27660 49 1PY 0.59707 -0.00054 0.04379 0.00227 0.01650 50 1PZ 0.13127 -0.00757 -0.38035 0.22536 -0.28519 51 21 C 1S 0.00000 0.00750 0.00000 0.00361 0.00000 52 1PX 0.00000 0.02622 0.00000 -0.28525 0.00000 53 1PY -0.23342 0.00000 -0.01025 0.00000 -0.00566 54 1PZ 0.00000 0.04163 0.00000 -0.28722 0.00000 55 22 H 1S 0.00000 -0.02571 0.00000 0.30616 0.00000 56 23 H 1S 0.00000 0.03378 0.00000 -0.29800 0.00000 26 27 28 29 30 O O O O O Eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32207 1 1 C 1S 0.03445 0.00933 -0.00264 0.00083 -0.00148 2 1PX 0.17509 0.07840 0.44091 -0.34091 0.01813 3 1PY -0.01271 -0.34137 0.06607 0.00055 0.00010 4 1PZ -0.22786 0.08244 0.31781 -0.24904 0.01204 5 2 C 1S 0.03155 0.00883 -0.00213 -0.00007 -0.00285 6 1PX -0.20618 0.08271 0.29050 -0.40467 0.01030 7 1PY -0.10155 0.30509 -0.06668 0.00508 0.00109 8 1PZ 0.30964 0.02330 0.21729 -0.29147 0.00573 9 3 C 1S -0.03155 0.00883 -0.00213 0.00007 -0.00285 10 1PX 0.20618 0.08272 0.29050 0.40468 0.01009 11 1PY -0.10154 -0.30509 0.06668 0.00508 -0.00109 12 1PZ -0.30964 0.02330 0.21729 0.29147 0.00558 13 4 C 1S -0.03445 0.00933 -0.00264 -0.00083 -0.00148 14 1PX -0.17509 0.07839 0.44091 0.34092 0.01795 15 1PY -0.01271 0.34137 -0.06607 0.00055 -0.00010 16 1PZ 0.22786 0.08244 0.31781 0.24904 0.01191 17 5 H 1S 0.23815 -0.14438 0.02963 -0.00128 0.00058 18 6 H 1S -0.23815 -0.14438 0.02963 0.00128 0.00058 19 7 C 1S 0.00183 0.00183 0.00617 -0.00748 -0.00075 20 1PX 0.01488 0.00945 0.00639 0.00346 0.34020 21 1PY 0.00109 0.00266 0.01533 -0.00563 -0.00534 22 1PZ 0.01083 0.00624 -0.01314 0.00987 0.34215 23 8 H 1S 0.00267 0.00285 0.01216 -0.00248 0.00112 24 9 C 1S -0.00183 0.00183 0.00617 0.00748 -0.00075 25 1PX -0.01488 0.00944 0.00639 -0.00328 0.34021 26 1PY 0.00109 -0.00266 -0.01533 -0.00563 0.00535 27 1PZ -0.01083 0.00624 -0.01314 -0.00969 0.34216 28 10 H 1S -0.00267 0.00285 0.01216 0.00248 0.00112 29 11 H 1S 0.06214 0.27872 -0.05781 -0.00014 0.00013 30 12 H 1S -0.06214 0.27872 -0.05781 0.00014 0.00013 31 13 C 1S -0.00715 0.00202 -0.00064 0.00245 -0.00411 32 1PX -0.25488 -0.06041 -0.12464 -0.14454 0.00286 33 1PY 0.02622 0.39062 -0.08673 0.00016 -0.00260 34 1PZ 0.29985 0.02657 -0.10164 -0.10399 0.00520 35 14 H 1S 0.16343 -0.05656 0.12924 0.14479 -0.00443 36 15 H 1S 0.13763 -0.10419 -0.09011 -0.14139 0.00519 37 16 C 1S 0.00715 0.00202 -0.00064 -0.00246 -0.00411 38 1PX 0.25488 -0.06041 -0.12464 0.14454 0.00279 39 1PY 0.02623 -0.39062 0.08673 0.00016 0.00260 40 1PZ -0.29985 0.02657 -0.10163 0.10399 0.00515 41 17 H 1S -0.16343 -0.05656 0.12924 -0.14479 -0.00436 42 18 H 1S -0.13763 -0.10419 -0.09011 0.14140 0.00512 43 19 O 1S -0.00215 0.00048 -0.00243 -0.00309 -0.00030 44 1PX -0.04490 0.00896 0.00477 -0.00931 -0.34073 45 1PY -0.00249 0.00071 0.00229 -0.00468 -0.00426 46 1PZ -0.04653 0.00926 0.01693 -0.00349 -0.34015 47 20 O 1S 0.00215 0.00048 -0.00243 0.00309 -0.00031 48 1PX 0.04490 0.00896 0.00478 0.00914 -0.34074 49 1PY -0.00249 -0.00071 -0.00229 -0.00468 0.00426 50 1PZ 0.04653 0.00926 0.01693 0.00332 -0.34015 51 21 C 1S 0.00000 0.00147 -0.00167 0.00000 -0.00178 52 1PX 0.00000 -0.00416 -0.00561 0.00002 0.08782 53 1PY -0.00057 0.00000 0.00000 -0.00599 0.00000 54 1PZ 0.00000 -0.00449 -0.02968 0.00002 0.09112 55 22 H 1S 0.00000 0.00620 0.01280 -0.00004 -0.16548 56 23 H 1S 0.00000 -0.00590 -0.02213 0.00004 0.16073 31 32 33 34 35 V V V V V Eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 1 1 C 1S 0.00172 -0.00107 0.00035 -0.00010 -0.00663 2 1PX -0.33598 0.01443 -0.00634 -0.00056 0.44794 3 1PY 0.00427 -0.00117 -0.00013 0.00045 0.00164 4 1PZ -0.24327 0.00938 -0.00519 0.00067 0.32487 5 2 C 1S -0.00080 -0.00207 0.00097 0.00110 0.00174 6 1PX 0.45333 -0.00057 0.00089 0.00199 -0.34590 7 1PY -0.00478 -0.00034 -0.00031 -0.00054 0.00343 8 1PZ 0.33124 -0.00140 0.00104 0.00470 -0.25500 9 3 C 1S -0.00080 0.00207 -0.00097 0.00110 -0.00174 10 1PX 0.45333 0.00057 -0.00089 0.00199 0.34590 11 1PY 0.00479 -0.00034 -0.00031 0.00054 0.00343 12 1PZ 0.33124 0.00140 -0.00104 0.00470 0.25501 13 4 C 1S 0.00172 0.00107 -0.00035 -0.00010 0.00663 14 1PX -0.33598 -0.01443 0.00634 -0.00055 -0.44794 15 1PY -0.00427 -0.00117 -0.00013 -0.00045 0.00164 16 1PZ -0.24327 -0.00938 0.00519 0.00067 -0.32487 17 5 H 1S -0.00074 0.00051 0.00025 0.00074 0.00374 18 6 H 1S -0.00074 -0.00051 -0.00025 0.00074 -0.00374 19 7 C 1S 0.00122 -0.00927 0.10339 -0.14571 -0.00045 20 1PX 0.00472 0.47530 -0.20688 0.20829 -0.01297 21 1PY 0.00219 0.00248 0.15988 -0.09266 0.00224 22 1PZ 0.00099 0.48454 0.19533 -0.20935 -0.00696 23 8 H 1S -0.00064 0.00648 -0.12408 0.01292 -0.00127 24 9 C 1S 0.00122 0.00927 -0.10339 -0.14571 0.00045 25 1PX 0.00473 -0.47530 0.20688 0.20829 0.01297 26 1PY -0.00219 0.00248 0.15988 0.09266 0.00224 27 1PZ 0.00099 -0.48454 -0.19533 -0.20935 0.00696 28 10 H 1S -0.00064 -0.00648 0.12408 0.01292 0.00127 29 11 H 1S 0.00072 -0.00047 -0.00041 -0.00060 0.00298 30 12 H 1S 0.00072 0.00047 0.00041 -0.00060 -0.00298 31 13 C 1S 0.00011 0.00400 0.00541 0.00555 0.00124 32 1PX -0.02097 -0.00591 -0.01090 -0.01323 -0.00318 33 1PY -0.00174 -0.00406 -0.00358 -0.00345 0.00233 34 1PZ -0.01422 -0.00210 -0.00122 0.00000 -0.00011 35 14 H 1S 0.07798 0.00167 -0.00470 -0.00810 0.06649 36 15 H 1S -0.07642 -0.00519 -0.00159 -0.00140 -0.06583 37 16 C 1S 0.00011 -0.00400 -0.00541 0.00555 -0.00124 38 1PX -0.02097 0.00591 0.01090 -0.01323 0.00318 39 1PY 0.00174 -0.00406 -0.00358 0.00345 0.00233 40 1PZ -0.01422 0.00210 0.00122 0.00000 0.00011 41 17 H 1S 0.07798 -0.00167 0.00470 -0.00810 -0.06648 42 18 H 1S -0.07642 0.00519 0.00159 -0.00140 0.06583 43 19 O 1S -0.00116 0.00377 0.19738 0.16494 0.00173 44 1PX -0.00106 0.13574 -0.02760 0.09769 -0.00362 45 1PY -0.00274 0.00591 0.31915 0.41347 0.00301 46 1PZ -0.00352 0.14213 0.01102 -0.10304 -0.00404 47 20 O 1S -0.00116 -0.00377 -0.19738 0.16494 -0.00173 48 1PX -0.00106 -0.13574 0.02759 0.09770 0.00362 49 1PY 0.00274 0.00591 0.31915 -0.41347 0.00301 50 1PZ -0.00352 -0.14213 -0.01102 -0.10305 0.00404 51 21 C 1S 0.00000 0.00000 0.00000 -0.32135 0.00000 52 1PX 0.00301 0.00000 0.00000 -0.33474 0.00000 53 1PY 0.00000 0.01382 0.67148 0.00000 0.00635 54 1PZ -0.00783 0.00000 0.00000 0.31343 0.00000 55 22 H 1S 0.00137 0.00000 0.00000 0.08271 0.00000 56 23 H 1S 0.00230 0.00000 0.00000 0.08905 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 1 1 C 1S -0.00023 -0.03825 0.00117 -0.01533 -0.00007 2 1PX 0.00229 -0.01414 0.00079 -0.06902 -0.00023 3 1PY 0.00021 0.21429 -0.00516 0.01449 -0.00153 4 1PZ 0.00162 0.01614 0.00095 0.09487 0.00000 5 2 C 1S 0.00109 -0.07327 0.00145 0.18887 -0.00137 6 1PX -0.00396 0.05877 -0.00110 -0.23761 0.00252 7 1PY 0.00017 0.16899 -0.00401 -0.15505 -0.00142 8 1PZ -0.00166 -0.07308 0.00321 0.32333 0.00115 9 3 C 1S 0.00109 0.07327 -0.00145 0.18887 0.00137 10 1PX -0.00396 -0.05878 0.00110 -0.23761 -0.00252 11 1PY -0.00017 0.16899 -0.00401 0.15504 -0.00142 12 1PZ -0.00166 0.07308 -0.00321 0.32333 -0.00115 13 4 C 1S -0.00023 0.03825 -0.00117 -0.01533 0.00007 14 1PX 0.00229 0.01414 -0.00079 -0.06902 0.00023 15 1PY -0.00021 0.21429 -0.00516 -0.01449 -0.00153 16 1PZ 0.00162 -0.01614 -0.00095 0.09487 0.00000 17 5 H 1S 0.00050 -0.07425 0.00174 0.16662 0.00015 18 6 H 1S 0.00050 0.07425 -0.00174 0.16662 -0.00015 19 7 C 1S -0.13207 -0.00370 -0.30900 0.00300 -0.44066 20 1PX 0.25519 0.00647 0.23928 0.00066 -0.14340 21 1PY -0.11331 0.00001 -0.07237 0.00128 0.45671 22 1PZ -0.25433 -0.00204 -0.24976 0.00294 0.13049 23 8 H 1S -0.13326 0.00009 0.09520 -0.00153 0.20476 24 9 C 1S -0.13207 0.00370 0.30900 0.00300 0.44066 25 1PX 0.25519 -0.00647 -0.23928 0.00066 0.14340 26 1PY 0.11331 0.00001 -0.07237 -0.00128 0.45671 27 1PZ -0.25433 0.00204 0.24975 0.00294 -0.13049 28 10 H 1S -0.13326 -0.00009 -0.09520 -0.00153 -0.20476 29 11 H 1S 0.00007 0.17545 -0.00321 -0.00408 -0.00033 30 12 H 1S 0.00007 -0.17545 0.00321 -0.00408 0.00033 31 13 C 1S -0.00025 0.13162 -0.00329 -0.13272 0.00103 32 1PX -0.00024 -0.06052 0.00592 -0.25319 -0.00157 33 1PY 0.00023 0.58212 -0.00762 0.10975 0.00157 34 1PZ 0.00070 0.07933 -0.00285 0.34058 -0.00056 35 14 H 1S -0.00008 0.05676 0.00219 -0.11577 -0.00109 36 15 H 1S -0.00027 0.06015 0.00060 -0.11581 0.00110 37 16 C 1S -0.00025 -0.13162 0.00329 -0.13272 -0.00103 38 1PX -0.00024 0.06052 -0.00592 -0.25319 0.00157 39 1PY -0.00023 0.58212 -0.00762 -0.10976 0.00157 40 1PZ 0.00070 -0.07932 0.00285 0.34058 0.00056 41 17 H 1S -0.00008 -0.05676 -0.00219 -0.11577 0.00109 42 18 H 1S -0.00027 -0.06015 -0.00060 -0.11581 -0.00110 43 19 O 1S 0.02760 -0.00030 -0.03204 0.00003 0.02445 44 1PX 0.28681 -0.00552 -0.29901 0.00191 0.05221 45 1PY -0.14086 0.00093 0.00905 -0.00309 -0.07692 46 1PZ -0.28370 0.00449 0.29291 0.00087 -0.05352 47 20 O 1S 0.02760 0.00030 0.03204 0.00004 -0.02445 48 1PX 0.28681 0.00552 0.29901 0.00191 -0.05221 49 1PY 0.14086 0.00093 0.00905 0.00309 -0.07692 50 1PZ -0.28370 -0.00449 -0.29291 0.00087 0.05352 51 21 C 1S 0.26292 0.00000 0.00000 0.02115 0.00000 52 1PX 0.32133 0.00000 0.00000 -0.00153 0.00000 53 1PY 0.00000 0.00933 0.43378 0.00000 -0.10567 54 1PZ -0.30756 0.00000 0.00000 0.01329 0.00000 55 22 H 1S 0.06906 0.00000 0.00000 -0.01392 0.00000 56 23 H 1S 0.07621 0.00000 0.00000 -0.02351 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 1 1 C 1S -0.20715 -0.00597 0.00169 -0.12534 -0.01012 2 1PX 0.02607 0.00085 -0.00101 -0.07548 -0.01476 3 1PY 0.41512 -0.00242 0.00082 0.36222 -0.00530 4 1PZ -0.03905 0.00496 -0.00077 0.10286 -0.01709 5 2 C 1S -0.09371 0.01092 -0.00233 0.15559 0.00606 6 1PX 0.09292 -0.01867 0.00469 -0.21657 0.05532 7 1PY 0.15166 -0.01194 0.00269 0.00354 -0.01560 8 1PZ -0.12317 0.00871 0.00005 0.29908 0.04015 9 3 C 1S 0.09371 0.01092 -0.00233 -0.15559 0.00606 10 1PX -0.09292 -0.01867 0.00469 0.21657 0.05532 11 1PY 0.15166 0.01194 -0.00269 0.00354 0.01560 12 1PZ 0.12317 0.00871 0.00005 -0.29908 0.04015 13 4 C 1S 0.20715 -0.00596 0.00169 0.12534 -0.01012 14 1PX -0.02607 0.00085 -0.00101 0.07548 -0.01476 15 1PY 0.41512 0.00242 -0.00082 0.36222 0.00530 16 1PZ 0.03905 0.00496 -0.00077 -0.10286 -0.01709 17 5 H 1S -0.08512 0.01134 -0.00213 0.06846 0.00616 18 6 H 1S 0.08512 0.01134 -0.00213 -0.06846 0.00616 19 7 C 1S -0.00341 0.00366 0.00139 0.00077 0.01289 20 1PX 0.00031 -0.04336 0.00127 0.00110 -0.00260 21 1PY -0.00057 0.00915 0.00200 0.00420 0.01139 22 1PZ -0.00208 0.04077 0.01158 0.00135 0.00593 23 8 H 1S 0.00211 0.03632 0.00318 -0.00260 -0.01031 24 9 C 1S 0.00341 0.00366 0.00139 -0.00077 0.01290 25 1PX -0.00031 -0.04336 0.00127 -0.00110 -0.00259 26 1PY -0.00057 -0.00915 -0.00200 0.00420 -0.01139 27 1PZ 0.00208 0.04077 0.01158 -0.00135 0.00593 28 10 H 1S -0.00211 0.03632 0.00318 0.00260 -0.01032 29 11 H 1S 0.08809 0.00273 -0.00081 0.15970 0.00992 30 12 H 1S -0.08809 0.00272 -0.00081 -0.15970 0.00992 31 13 C 1S -0.24714 -0.02976 0.00758 0.13081 -0.02086 32 1PX -0.16635 0.04010 -0.01661 0.20335 -0.34969 33 1PY -0.26509 0.01748 -0.00444 -0.08858 0.01194 34 1PZ 0.22062 0.03479 -0.01077 -0.27380 -0.26796 35 14 H 1S -0.04736 0.05328 -0.02039 0.04824 -0.36771 36 15 H 1S -0.04478 -0.02490 0.01096 0.04912 0.39665 37 16 C 1S 0.24714 -0.02976 0.00758 -0.13081 -0.02086 38 1PX 0.16635 0.04011 -0.01661 -0.20335 -0.34970 39 1PY -0.26509 -0.01748 0.00444 -0.08858 -0.01193 40 1PZ -0.22062 0.03478 -0.01077 0.27380 -0.26795 41 17 H 1S 0.04736 0.05328 -0.02039 -0.04823 -0.36771 42 18 H 1S 0.04478 -0.02490 0.01096 -0.04912 0.39665 43 19 O 1S -0.00034 -0.03100 -0.00477 0.00017 -0.00360 44 1PX -0.00109 -0.04393 -0.06088 0.00024 0.00131 45 1PY -0.00063 -0.00820 -0.00111 0.00011 -0.00501 46 1PZ 0.00199 0.05927 -0.04800 -0.00142 0.01607 47 20 O 1S 0.00034 -0.03100 -0.00477 -0.00017 -0.00360 48 1PX 0.00109 -0.04393 -0.06088 -0.00024 0.00131 49 1PY -0.00063 0.00820 0.00111 0.00011 0.00501 50 1PZ -0.00199 0.05927 -0.04800 0.00142 0.01607 51 21 C 1S 0.00000 -0.49913 -0.08658 0.00000 -0.04273 52 1PX 0.00000 0.19811 0.50180 0.00000 0.00773 53 1PY 0.00082 0.00000 0.00000 -0.00020 0.00000 54 1PZ 0.00000 -0.34132 0.43450 0.00000 -0.05373 55 22 H 1S 0.00000 0.43635 0.60238 0.00000 0.02046 56 23 H 1S 0.00000 0.60427 -0.41782 0.00000 0.08638 46 47 48 49 50 V V V V V Eigenvalues -- 0.20448 0.20604 0.21052 0.21681 0.22090 1 1 C 1S -0.00541 -0.00690 -0.08571 -0.21348 0.37834 2 1PX 0.00043 -0.00968 0.25754 0.01084 -0.03557 3 1PY 0.00260 -0.00243 -0.06241 -0.10964 0.13362 4 1PZ 0.00386 0.01665 -0.35510 -0.01673 0.07318 5 2 C 1S -0.00117 -0.02013 0.36137 -0.07189 -0.29865 6 1PX 0.00014 0.00300 0.08449 0.05222 -0.14010 7 1PY -0.00398 -0.00885 -0.17154 -0.37658 0.03894 8 1PZ 0.00295 0.00662 -0.11760 -0.08251 0.16287 9 3 C 1S 0.00117 -0.02013 0.36137 -0.07189 0.29865 10 1PX -0.00014 0.00300 0.08449 0.05222 0.14010 11 1PY -0.00398 0.00885 0.17154 0.37658 0.03894 12 1PZ -0.00295 0.00662 -0.11760 -0.08251 -0.16287 13 4 C 1S 0.00541 -0.00690 -0.08571 -0.21348 -0.37834 14 1PX -0.00043 -0.00968 0.25754 0.01084 0.03557 15 1PY 0.00260 0.00243 0.06242 0.10964 0.13361 16 1PZ -0.00386 0.01665 -0.35510 -0.01673 -0.07318 17 5 H 1S 0.00413 0.02098 -0.28720 0.18479 -0.28363 18 6 H 1S -0.00413 0.02098 -0.28720 0.18479 0.28363 19 7 C 1S -0.06714 -0.30837 -0.01366 0.00941 0.00077 20 1PX -0.22113 -0.12388 -0.00482 0.00519 -0.00002 21 1PY -0.39771 -0.30014 -0.01356 0.01125 -0.00075 22 1PZ 0.20981 0.11589 0.00513 -0.01145 0.00246 23 8 H 1S 0.48726 0.52071 0.02382 -0.02485 0.00135 24 9 C 1S 0.06713 -0.30837 -0.01366 0.00941 -0.00077 25 1PX 0.22113 -0.12389 -0.00482 0.00519 0.00002 26 1PY -0.39770 0.30015 0.01356 -0.01125 -0.00075 27 1PZ -0.20981 0.11589 0.00513 -0.01145 -0.00246 28 10 H 1S -0.48726 0.52072 0.02382 -0.02485 -0.00135 29 11 H 1S -0.00089 0.01985 -0.10762 0.39389 -0.18692 30 12 H 1S 0.00089 0.01985 -0.10762 0.39389 0.18692 31 13 C 1S 0.00780 -0.00665 -0.06780 -0.17891 -0.15359 32 1PX -0.00993 -0.00422 -0.06555 0.05442 -0.06241 33 1PY 0.00178 0.00173 0.04234 0.06480 -0.00610 34 1PZ -0.00619 -0.01300 0.09702 -0.04225 -0.09257 35 14 H 1S -0.01209 -0.00328 0.01167 0.17897 0.04535 36 15 H 1S 0.00411 0.01763 0.00258 0.14618 0.20490 37 16 C 1S -0.00780 -0.00665 -0.06780 -0.17891 0.15359 38 1PX 0.00993 -0.00423 -0.06555 0.05443 0.06241 39 1PY 0.00178 -0.00173 -0.04234 -0.06480 -0.00610 40 1PZ 0.00619 -0.01300 0.09702 -0.04224 0.09257 41 17 H 1S 0.01209 -0.00328 0.01167 0.17898 -0.04535 42 18 H 1S -0.00411 0.01763 0.00258 0.14617 -0.20490 43 19 O 1S 0.02830 -0.00281 0.00007 0.00163 0.00022 44 1PX 0.00154 0.05958 0.00257 -0.00410 -0.00036 45 1PY 0.06598 -0.05034 -0.00207 0.00523 0.00068 46 1PZ -0.00362 -0.05881 -0.00322 -0.00381 -0.00100 47 20 O 1S -0.02830 -0.00281 0.00007 0.00163 -0.00022 48 1PX -0.00154 0.05958 0.00257 -0.00410 0.00036 49 1PY 0.06598 0.05034 0.00207 -0.00523 0.00068 50 1PZ 0.00362 -0.05881 -0.00322 -0.00381 0.00100 51 21 C 1S 0.00000 0.06287 0.00528 0.01167 0.00000 52 1PX 0.00000 0.02851 0.00089 -0.00755 0.00000 53 1PY 0.05216 0.00000 0.00000 0.00000 0.00092 54 1PZ 0.00000 -0.02285 0.00208 0.01950 0.00000 55 22 H 1S 0.00000 -0.01711 -0.00183 -0.00858 0.00000 56 23 H 1S 0.00000 -0.02027 -0.00616 -0.03066 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 1 1 C 1S 0.09017 0.15764 0.26451 0.04827 0.07958 2 1PX -0.03404 0.05948 0.10371 -0.04678 -0.26219 3 1PY 0.03688 0.13902 -0.12476 0.11935 -0.15057 4 1PZ -0.00522 -0.07869 -0.13703 0.06886 0.35956 5 2 C 1S -0.06952 -0.21471 0.20657 -0.13978 -0.14316 6 1PX 0.01957 -0.01113 -0.04009 -0.08535 -0.04438 7 1PY 0.00722 -0.21009 0.28098 -0.09568 0.30526 8 1PZ 0.08266 0.01286 0.05626 0.11060 0.06552 9 3 C 1S 0.06952 -0.21471 -0.20657 0.13978 0.14316 10 1PX -0.01957 -0.01113 0.04009 0.08535 0.04438 11 1PY 0.00723 0.21009 0.28098 -0.09568 0.30527 12 1PZ -0.08266 0.01286 -0.05626 -0.11060 -0.06552 13 4 C 1S -0.09017 0.15764 -0.26451 -0.04827 -0.07959 14 1PX 0.03404 0.05949 -0.10371 0.04678 0.26219 15 1PY 0.03688 -0.13902 -0.12476 0.11934 -0.15057 16 1PZ 0.00522 -0.07869 0.13703 -0.06886 -0.35956 17 5 H 1S -0.07165 -0.24282 -0.26730 -0.01742 0.32749 18 6 H 1S 0.07166 -0.24282 0.26730 0.01742 -0.32749 19 7 C 1S 0.00081 0.00257 -0.00235 -0.00301 -0.00021 20 1PX -0.00603 -0.00099 -0.00110 0.00200 0.00010 21 1PY -0.00518 0.00036 -0.00275 0.00181 0.00020 22 1PZ 0.01094 0.00705 -0.00097 -0.01143 -0.00030 23 8 H 1S 0.01152 0.00329 0.00435 -0.00738 -0.00018 24 9 C 1S -0.00081 0.00257 0.00235 0.00301 0.00021 25 1PX 0.00603 -0.00099 0.00110 -0.00200 -0.00010 26 1PY -0.00518 -0.00036 -0.00275 0.00180 0.00020 27 1PZ -0.01094 0.00705 0.00097 0.01143 0.00030 28 10 H 1S -0.01152 0.00329 -0.00435 0.00738 0.00018 29 11 H 1S -0.04358 0.33151 0.37147 -0.15679 0.15074 30 12 H 1S 0.04359 0.33151 -0.37147 0.15679 -0.15074 31 13 C 1S -0.01462 0.22632 0.09114 0.38220 -0.07641 32 1PX 0.37151 -0.07616 -0.02632 -0.14080 -0.06795 33 1PY -0.00372 -0.14368 -0.12565 -0.02323 -0.05382 34 1PZ 0.28071 0.08905 0.02372 0.15633 0.09691 35 14 H 1S 0.36885 -0.23145 -0.11439 -0.34145 -0.00974 36 15 H 1S -0.34158 -0.21590 -0.10309 -0.30925 -0.01458 37 16 C 1S 0.01461 0.22632 -0.09114 -0.38220 0.07641 38 1PX -0.37151 -0.07616 0.02632 0.14079 0.06795 39 1PY -0.00372 0.14368 -0.12565 -0.02323 -0.05382 40 1PZ -0.28071 0.08905 -0.02372 -0.15633 -0.09691 41 17 H 1S -0.36884 -0.23145 0.11439 0.34145 0.00974 42 18 H 1S 0.34158 -0.21590 0.10309 0.30925 0.01458 43 19 O 1S 0.00124 -0.00145 -0.00006 -0.00104 -0.00004 44 1PX -0.00403 0.00264 0.00118 0.00398 0.00005 45 1PY 0.00471 -0.00358 -0.00078 -0.00427 -0.00011 46 1PZ -0.00636 0.00659 0.00209 0.00643 0.00014 47 20 O 1S -0.00124 -0.00145 0.00006 0.00104 0.00004 48 1PX 0.00403 0.00264 -0.00118 -0.00398 -0.00005 49 1PY 0.00471 0.00358 -0.00078 -0.00427 -0.00011 50 1PZ 0.00636 0.00659 -0.00209 -0.00643 -0.00014 51 21 C 1S 0.00000 -0.01262 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00764 0.00000 0.00000 0.00000 53 1PY 0.00700 0.00000 -0.00156 -0.00643 -0.00012 54 1PZ 0.00000 -0.01763 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00909 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.03122 0.00000 0.00000 0.00000 56 V Eigenvalues -- 0.24225 1 1 C 1S -0.28397 2 1PX -0.02737 3 1PY -0.21615 4 1PZ 0.03163 5 2 C 1S 0.10066 6 1PX 0.15952 7 1PY -0.00482 8 1PZ -0.21603 9 3 C 1S 0.10066 10 1PX 0.15952 11 1PY 0.00482 12 1PZ -0.21603 13 4 C 1S -0.28397 14 1PX -0.02738 15 1PY 0.21615 16 1PZ 0.03163 17 5 H 1S 0.28994 18 6 H 1S 0.28994 19 7 C 1S 0.00311 20 1PX -0.00093 21 1PY 0.00099 22 1PZ 0.00669 23 8 H 1S 0.00216 24 9 C 1S 0.00311 25 1PX -0.00093 26 1PY -0.00099 27 1PZ 0.00669 28 10 H 1S 0.00216 29 11 H 1S -0.05460 30 12 H 1S -0.05460 31 13 C 1S 0.26810 32 1PX -0.05541 33 1PY -0.16062 34 1PZ 0.06563 35 14 H 1S -0.22423 36 15 H 1S -0.21352 37 16 C 1S 0.26810 38 1PX -0.05541 39 1PY 0.16062 40 1PZ 0.06563 41 17 H 1S -0.22423 42 18 H 1S -0.21352 43 19 O 1S -0.00126 44 1PX 0.00274 45 1PY -0.00341 46 1PZ 0.00628 47 20 O 1S -0.00126 48 1PX 0.00274 49 1PY 0.00341 50 1PZ 0.00628 51 21 C 1S -0.00945 52 1PX 0.00702 53 1PY 0.00000 54 1PZ -0.01406 55 22 H 1S 0.00728 56 23 H 1S 0.02581 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10221 2 1PX 0.03430 1.03943 3 1PY 0.02609 0.01859 0.99317 4 1PZ -0.05215 -0.00131 -0.02478 1.04287 5 2 C 1S 0.32199 -0.26039 0.25034 0.36238 1.11333 6 1PX 0.24608 0.48145 0.18625 0.64562 -0.00641 7 1PY -0.27412 0.18649 -0.07039 -0.27170 0.06016 8 1PZ -0.34637 0.64578 -0.26591 0.05729 0.00935 9 3 C 1S 0.00180 0.00393 0.00389 -0.00515 -0.02627 10 1PX -0.00015 -0.00348 0.00888 -0.01052 0.00625 11 1PY -0.01009 -0.00557 0.01639 0.00873 -0.01835 12 1PZ 0.00168 -0.01072 -0.01697 0.00329 -0.00910 13 4 C 1S 0.26244 -0.00812 -0.47377 0.00906 0.00180 14 1PX -0.00813 0.20577 0.00307 0.08888 0.00393 15 1PY 0.47377 -0.00306 -0.67790 0.00160 -0.00389 16 1PZ 0.00906 0.08888 -0.00160 0.14775 -0.00515 17 5 H 1S 0.57137 0.42155 0.36298 -0.57332 -0.01913 18 6 H 1S -0.01824 0.00196 0.02287 -0.00051 0.03725 19 7 C 1S -0.00215 0.00550 -0.00079 0.00430 -0.00295 20 1PX -0.00055 -0.00223 -0.00061 -0.00032 0.00041 21 1PY -0.00150 0.00505 -0.00041 0.00371 -0.00173 22 1PZ 0.00049 -0.00333 0.00056 -0.00185 0.00221 23 8 H 1S 0.00169 -0.00471 0.00097 -0.00274 0.00275 24 9 C 1S -0.00051 0.00006 0.00025 -0.00001 0.00002 25 1PX -0.00134 0.00696 -0.00097 0.00470 -0.00293 26 1PY 0.00035 -0.00161 -0.00017 -0.00099 0.00041 27 1PZ -0.00117 0.00635 -0.00043 0.00371 -0.00223 28 10 H 1S 0.00023 0.00010 -0.00051 0.00038 -0.00007 29 11 H 1S 0.04850 -0.00205 -0.07790 0.00150 0.01059 30 12 H 1S -0.01933 0.01218 -0.00712 -0.01520 0.56925 31 13 C 1S -0.02557 0.00770 0.01329 -0.01214 0.00313 32 1PX -0.01393 -0.00290 0.01769 -0.00429 -0.00452 33 1PY -0.01202 0.00930 -0.01837 -0.01614 -0.00352 34 1PZ 0.01826 -0.00424 -0.02300 -0.00037 0.00563 35 14 H 1S 0.00520 -0.00256 -0.00218 0.00018 0.02156 36 15 H 1S 0.00509 0.00095 -0.00159 0.00281 0.02175 37 16 C 1S 0.00146 0.00756 0.00414 -0.00871 0.23143 38 1PX -0.00557 -0.03900 -0.00769 -0.05090 0.26932 39 1PY 0.00227 0.01048 0.00749 -0.01271 0.18164 40 1PZ 0.00801 -0.04947 0.01099 -0.00618 -0.36147 41 17 H 1S 0.02167 0.06403 0.01658 0.07769 -0.00156 42 18 H 1S 0.02351 -0.09239 0.01811 -0.03427 -0.00267 43 19 O 1S -0.00006 0.00012 -0.00011 0.00013 -0.00032 44 1PX 0.00032 -0.00265 0.00005 -0.00173 0.00005 45 1PY -0.00006 0.00015 -0.00022 0.00012 -0.00037 46 1PZ 0.00006 -0.00190 0.00056 -0.00124 0.00032 47 20 O 1S 0.00013 -0.00172 -0.00013 -0.00144 0.00025 48 1PX 0.00000 -0.00117 -0.00043 -0.00147 -0.00078 49 1PY -0.00029 0.00231 0.00003 0.00193 -0.00071 50 1PZ -0.00090 0.00067 -0.00034 -0.00027 -0.00077 51 21 C 1S -0.00046 -0.00001 -0.00021 -0.00042 0.00004 52 1PX -0.00026 0.00061 -0.00009 0.00042 -0.00017 53 1PY -0.00030 0.00204 -0.00011 0.00165 -0.00077 54 1PZ -0.00033 -0.00240 -0.00016 -0.00252 0.00072 55 22 H 1S 0.00026 -0.00003 0.00005 0.00022 -0.00020 56 23 H 1S 0.00008 -0.00013 -0.00004 0.00008 -0.00023 6 7 8 9 10 6 1PX 0.97922 7 1PY -0.00308 1.05118 8 1PZ 0.00305 0.00326 0.97689 9 3 C 1S 0.00625 0.01835 -0.00910 1.11333 10 1PX -0.18269 -0.00263 -0.10938 -0.00641 0.97922 11 1PY 0.00262 0.01091 -0.00844 -0.06016 0.00308 12 1PZ -0.10938 0.00844 -0.11085 0.00935 0.00305 13 4 C 1S -0.00015 0.01009 0.00168 0.32199 0.24608 14 1PX -0.00348 0.00557 -0.01073 -0.26039 0.48145 15 1PY -0.00888 0.01639 0.01697 -0.25034 -0.18625 16 1PZ -0.01052 -0.00873 0.00329 0.36237 0.64562 17 5 H 1S -0.00441 0.01442 0.01058 0.03725 0.02602 18 6 H 1S 0.02602 -0.02660 -0.03813 -0.01913 -0.00441 19 7 C 1S 0.00271 -0.00176 0.00244 0.00002 -0.00113 20 1PX -0.00943 -0.00232 -0.00643 -0.00293 0.00377 21 1PY 0.00071 -0.00074 0.00111 -0.00041 -0.00117 22 1PZ -0.00873 0.00012 -0.00622 -0.00223 0.00419 23 8 H 1S -0.00810 0.00066 -0.00691 -0.00007 0.00019 24 9 C 1S -0.00113 0.00049 -0.00088 -0.00295 0.00271 25 1PX 0.00377 0.00013 0.00100 0.00041 -0.00943 26 1PY 0.00117 0.00009 0.00071 0.00173 -0.00071 27 1PZ 0.00419 0.00006 0.00196 0.00221 -0.00873 28 10 H 1S 0.00019 -0.00030 -0.00007 0.00275 -0.00810 29 11 H 1S -0.00189 -0.00483 0.00322 0.56925 -0.00182 30 12 H 1S -0.00183 0.80078 0.01405 0.01059 -0.00189 31 13 C 1S -0.00113 0.00733 0.00090 0.23143 -0.22364 32 1PX 0.02023 -0.00443 0.00564 0.26933 -0.09926 33 1PY 0.01092 0.02004 -0.01320 -0.18163 0.16356 34 1PZ 0.00620 0.00600 0.01570 -0.36147 0.34369 35 14 H 1S -0.03809 -0.01559 0.00896 -0.00156 -0.03608 36 15 H 1S 0.00225 -0.01638 0.03832 -0.00267 0.03143 37 16 C 1S -0.22364 -0.21333 0.30416 0.00313 -0.00113 38 1PX -0.09926 -0.20097 0.34790 -0.00452 0.02023 39 1PY -0.16356 -0.05250 0.21904 0.00352 -0.01092 40 1PZ 0.34368 0.26859 -0.31133 0.00563 0.00620 41 17 H 1S -0.03608 0.00375 -0.02242 0.02156 -0.03810 42 18 H 1S 0.03143 0.00356 0.02549 0.02175 0.00225 43 19 O 1S 0.00076 0.00010 0.00013 0.00025 -0.00053 44 1PX -0.00008 0.00011 -0.00064 -0.00078 0.00278 45 1PY 0.00080 -0.00003 0.00023 0.00071 -0.00154 46 1PZ 0.00008 0.00053 -0.00030 -0.00077 0.00410 47 20 O 1S -0.00053 -0.00025 -0.00027 -0.00032 0.00076 48 1PX 0.00278 -0.00032 0.00149 0.00005 -0.00008 49 1PY 0.00154 0.00005 0.00092 0.00037 -0.00080 50 1PZ 0.00410 -0.00012 0.00314 0.00032 0.00008 51 21 C 1S 0.00057 -0.00035 0.00093 0.00004 0.00057 52 1PX 0.00065 -0.00024 0.00051 -0.00017 0.00065 53 1PY 0.00209 0.00013 0.00088 0.00077 -0.00209 54 1PZ 0.00070 -0.00023 0.00122 0.00072 0.00070 55 22 H 1S -0.00007 0.00008 -0.00046 -0.00020 -0.00007 56 23 H 1S 0.00074 -0.00002 -0.00022 -0.00023 0.00074 11 12 13 14 15 11 1PY 1.05118 12 1PZ -0.00326 0.97689 13 4 C 1S 0.27412 -0.34637 1.10221 14 1PX -0.18649 0.64578 0.03430 1.03943 15 1PY -0.07040 0.26591 -0.02608 -0.01859 0.99317 16 1PZ 0.27171 0.05730 -0.05215 -0.00131 0.02478 17 5 H 1S 0.02660 -0.03813 -0.01824 0.00196 -0.02287 18 6 H 1S -0.01442 0.01058 0.57137 0.42155 -0.36297 19 7 C 1S -0.00049 -0.00088 -0.00051 0.00006 -0.00025 20 1PX -0.00013 0.00100 -0.00134 0.00696 0.00097 21 1PY 0.00009 -0.00071 -0.00035 0.00161 -0.00017 22 1PZ -0.00006 0.00196 -0.00117 0.00635 0.00043 23 8 H 1S 0.00030 -0.00007 0.00023 0.00010 0.00051 24 9 C 1S 0.00176 0.00244 -0.00215 0.00550 0.00079 25 1PX 0.00232 -0.00643 -0.00055 -0.00223 0.00061 26 1PY -0.00074 -0.00111 0.00150 -0.00505 -0.00041 27 1PZ -0.00012 -0.00622 0.00049 -0.00333 -0.00056 28 10 H 1S -0.00066 -0.00691 0.00169 -0.00471 -0.00097 29 11 H 1S -0.80078 0.01404 -0.01933 0.01218 0.00712 30 12 H 1S 0.00483 0.00322 0.04850 -0.00205 0.07790 31 13 C 1S 0.21332 0.30416 0.00146 0.00757 -0.00414 32 1PX 0.20097 0.34790 -0.00557 -0.03900 0.00769 33 1PY -0.05249 -0.21904 -0.00227 -0.01048 0.00749 34 1PZ -0.26859 -0.31133 0.00801 -0.04947 -0.01099 35 14 H 1S -0.00375 -0.02242 0.02167 0.06403 -0.01658 36 15 H 1S -0.00356 0.02549 0.02351 -0.09239 -0.01811 37 16 C 1S -0.00733 0.00090 -0.02557 0.00770 -0.01328 38 1PX 0.00443 0.00564 -0.01393 -0.00290 -0.01769 39 1PY 0.02004 0.01320 0.01202 -0.00930 -0.01837 40 1PZ -0.00600 0.01570 0.01826 -0.00424 0.02300 41 17 H 1S 0.01559 0.00896 0.00520 -0.00256 0.00218 42 18 H 1S 0.01638 0.03832 0.00509 0.00095 0.00159 43 19 O 1S 0.00025 -0.00027 0.00013 -0.00172 0.00013 44 1PX 0.00032 0.00149 0.00000 -0.00117 0.00043 45 1PY 0.00005 -0.00092 0.00029 -0.00231 0.00003 46 1PZ 0.00012 0.00314 -0.00090 0.00067 0.00034 47 20 O 1S -0.00010 0.00013 -0.00006 0.00012 0.00011 48 1PX -0.00011 -0.00064 0.00032 -0.00265 -0.00005 49 1PY -0.00003 -0.00023 0.00006 -0.00015 -0.00022 50 1PZ -0.00053 -0.00030 0.00006 -0.00190 -0.00056 51 21 C 1S 0.00035 0.00093 -0.00046 -0.00001 0.00021 52 1PX 0.00024 0.00051 -0.00026 0.00061 0.00009 53 1PY 0.00013 -0.00088 0.00030 -0.00204 -0.00011 54 1PZ 0.00023 0.00122 -0.00033 -0.00240 0.00016 55 22 H 1S -0.00008 -0.00046 0.00026 -0.00003 -0.00005 56 23 H 1S 0.00002 -0.00022 0.00008 -0.00013 0.00004 16 17 18 19 20 16 1PZ 1.04287 17 5 H 1S -0.00052 0.85982 18 6 H 1S -0.57332 -0.01195 0.85982 19 7 C 1S -0.00001 -0.00001 0.00036 1.12152 20 1PX 0.00470 0.00098 0.00066 0.09529 0.95700 21 1PY 0.00099 -0.00034 -0.00018 0.02836 0.07614 22 1PZ 0.00371 0.00046 0.00054 -0.09966 0.11943 23 8 H 1S 0.00038 0.00230 0.00033 0.62127 0.36655 24 9 C 1S 0.00430 0.00036 -0.00001 0.34147 0.00841 25 1PX -0.00032 0.00066 0.00098 0.00841 0.53972 26 1PY -0.00371 0.00018 0.00034 0.51439 0.03085 27 1PZ -0.00185 0.00054 0.00046 -0.01423 0.37948 28 10 H 1S -0.00274 0.00033 0.00230 -0.03967 0.02393 29 11 H 1S -0.01520 -0.01310 -0.01570 0.00069 0.00046 30 12 H 1S 0.00150 -0.01570 -0.01310 -0.00044 0.00123 31 13 C 1S -0.00871 0.00945 0.04473 -0.00142 -0.00377 32 1PX -0.05090 0.00357 0.04693 0.00142 0.00416 33 1PY 0.01271 0.00324 -0.03019 0.00020 0.00229 34 1PZ -0.00618 -0.00472 -0.06323 -0.00015 0.00161 35 14 H 1S 0.07769 0.00553 -0.00501 0.00138 -0.00160 36 15 H 1S -0.03427 0.00587 -0.00611 0.00097 0.00398 37 16 C 1S -0.01214 0.04473 0.00945 -0.00325 -0.00467 38 1PX -0.00429 0.04693 0.00357 0.00205 0.00659 39 1PY 0.01614 0.03019 -0.00324 -0.00124 -0.00243 40 1PZ -0.00037 -0.06323 -0.00472 -0.00100 -0.00275 41 17 H 1S 0.00018 -0.00501 0.00553 0.00819 0.00592 42 18 H 1S 0.00281 -0.00611 0.00587 0.00094 0.00306 43 19 O 1S -0.00144 -0.00009 0.00013 0.01874 0.02681 44 1PX -0.00147 -0.00033 0.00001 0.01118 -0.15767 45 1PY -0.00193 -0.00013 0.00018 -0.06691 0.01574 46 1PZ -0.00027 -0.00015 0.00010 -0.00822 -0.10938 47 20 O 1S 0.00013 0.00013 -0.00009 0.08915 -0.19922 48 1PX -0.00173 0.00001 -0.00033 0.27190 -0.19409 49 1PY -0.00012 -0.00018 0.00013 -0.17160 0.24297 50 1PZ -0.00124 0.00010 -0.00015 -0.27586 0.46650 51 21 C 1S -0.00042 0.00007 0.00007 0.01950 -0.02817 52 1PX 0.00042 -0.00002 -0.00002 0.00195 -0.00146 53 1PY -0.00165 -0.00021 0.00021 0.04338 0.05001 54 1PZ -0.00252 0.00020 0.00020 -0.00150 -0.01043 55 22 H 1S 0.00022 -0.00010 -0.00010 0.02650 -0.03742 56 23 H 1S 0.00008 -0.00007 -0.00007 0.02831 -0.02672 21 22 23 24 25 21 1PY 0.98067 22 1PZ -0.08058 0.95858 23 8 H 1S 0.53970 -0.35543 0.80844 24 9 C 1S -0.51439 -0.01423 -0.03967 1.12152 25 1PX -0.03085 0.37948 0.02393 0.09529 0.95700 26 1PY -0.57114 -0.02573 -0.03138 -0.02835 -0.07614 27 1PZ 0.02572 0.54527 -0.01829 -0.09966 0.11943 28 10 H 1S 0.03138 -0.01829 0.02473 0.62127 0.36656 29 11 H 1S -0.00054 0.00033 0.00008 -0.00044 0.00123 30 12 H 1S -0.00016 0.00180 0.00415 0.00069 0.00046 31 13 C 1S 0.00023 -0.00523 0.00085 -0.00325 -0.00467 32 1PX 0.00033 0.00670 -0.00151 0.00205 0.00659 33 1PY -0.00046 0.00260 0.00015 0.00124 0.00243 34 1PZ 0.00086 0.00170 -0.00076 -0.00100 -0.00275 35 14 H 1S -0.00222 -0.00024 0.00142 0.00819 0.00592 36 15 H 1S -0.00034 0.00445 -0.00042 0.00094 0.00306 37 16 C 1S -0.00062 -0.00110 -0.00149 -0.00142 -0.00377 38 1PX -0.00002 -0.00301 0.00236 0.00142 0.00416 39 1PY 0.00011 -0.00018 -0.00091 -0.00020 -0.00229 40 1PZ 0.00003 -0.00591 -0.00090 -0.00015 0.00161 41 17 H 1S 0.00393 0.01743 0.00429 0.00138 -0.00160 42 18 H 1S -0.00042 0.00018 0.00154 0.00097 0.00398 43 19 O 1S -0.03181 -0.02854 0.02573 0.08915 -0.19922 44 1PX 0.03840 -0.10653 0.04071 0.27190 -0.19409 45 1PY 0.03662 -0.01951 0.04953 0.17160 -0.24298 46 1PZ -0.03583 -0.15793 -0.04471 -0.27586 0.46649 47 20 O 1S 0.10336 0.20156 -0.00908 0.01874 0.02681 48 1PX 0.20167 0.46205 -0.01046 0.01118 -0.15767 49 1PY 0.00741 -0.24781 0.03937 0.06692 -0.01574 50 1PZ -0.20409 -0.19799 0.01375 -0.00822 -0.10938 51 21 C 1S 0.04808 0.02822 0.04935 0.01950 -0.02817 52 1PX 0.02226 -0.01156 0.04668 0.00195 -0.00145 53 1PY -0.01391 -0.05352 0.07607 -0.04338 -0.05001 54 1PZ -0.01994 -0.00071 -0.04428 -0.00150 -0.01043 55 22 H 1S 0.01000 0.02363 -0.00149 0.02650 -0.03742 56 23 H 1S 0.01075 0.03884 -0.00195 0.02831 -0.02672 26 27 28 29 30 26 1PY 0.98066 27 1PZ 0.08059 0.95859 28 10 H 1S -0.53969 -0.35543 0.80844 29 11 H 1S 0.00016 0.00180 0.00415 0.86735 30 12 H 1S 0.00054 0.00033 0.00008 0.01215 0.86735 31 13 C 1S 0.00062 -0.00110 -0.00149 -0.02260 0.03330 32 1PX 0.00002 -0.00301 0.00236 -0.01717 0.00171 33 1PY 0.00011 0.00018 0.00091 0.00663 0.06592 34 1PZ -0.00003 -0.00591 -0.00090 0.02347 -0.00205 35 14 H 1S -0.00393 0.01743 0.00429 -0.00091 -0.00605 36 15 H 1S 0.00042 0.00018 0.00154 -0.00169 -0.00634 37 16 C 1S -0.00023 -0.00523 0.00085 0.03330 -0.02260 38 1PX -0.00033 0.00670 -0.00151 0.00171 -0.01717 39 1PY -0.00046 -0.00260 -0.00015 -0.06592 -0.00663 40 1PZ -0.00086 0.00170 -0.00076 -0.00205 0.02347 41 17 H 1S 0.00222 -0.00024 0.00142 -0.00605 -0.00091 42 18 H 1S 0.00034 0.00445 -0.00042 -0.00634 -0.00169 43 19 O 1S -0.10336 0.20156 -0.00908 0.00013 0.00005 44 1PX -0.20168 0.46205 -0.01046 0.00034 0.00000 45 1PY 0.00740 0.24782 -0.03937 0.00014 0.00000 46 1PZ 0.20409 -0.19799 0.01375 0.00020 0.00015 47 20 O 1S 0.03181 -0.02854 0.02573 0.00005 0.00013 48 1PX -0.03840 -0.10653 0.04071 0.00000 0.00034 49 1PY 0.03662 0.01951 -0.04953 0.00000 -0.00014 50 1PZ 0.03583 -0.15793 -0.04471 0.00015 0.00020 51 21 C 1S -0.04808 0.02822 0.04935 -0.00004 -0.00004 52 1PX -0.02226 -0.01156 0.04668 -0.00017 -0.00017 53 1PY -0.01391 0.05352 -0.07607 0.00012 -0.00012 54 1PZ 0.01994 -0.00071 -0.04428 0.00032 0.00032 55 22 H 1S -0.01000 0.02363 -0.00149 -0.00002 -0.00002 56 23 H 1S -0.01075 0.03884 -0.00195 -0.00004 -0.00004 31 32 33 34 35 31 13 C 1S 1.08315 32 1PX -0.02969 1.10986 33 1PY -0.01975 0.02088 0.99735 34 1PZ 0.03450 0.05188 -0.02508 1.07065 35 14 H 1S 0.50225 -0.79610 -0.25561 -0.08314 0.85139 36 15 H 1S 0.50454 0.30277 -0.25993 0.74127 0.02331 37 16 C 1S 0.20177 0.02110 0.44153 -0.02682 -0.00613 38 1PX 0.02110 0.06999 0.02119 -0.01317 0.00455 39 1PY -0.44153 -0.02119 -0.74278 0.02642 0.00509 40 1PZ -0.02683 -0.01317 -0.02643 0.07763 0.00973 41 17 H 1S -0.00613 0.00455 -0.00509 0.00973 -0.02756 42 18 H 1S -0.00596 -0.01094 -0.00650 -0.00120 0.04053 43 19 O 1S -0.00395 0.00757 0.00213 0.00117 0.00230 44 1PX -0.01057 0.01578 0.00537 0.00184 0.01737 45 1PY -0.00295 0.00732 0.00222 0.00136 -0.00465 46 1PZ -0.00751 0.01003 0.00347 0.00101 0.01765 47 20 O 1S 0.00026 -0.00036 0.00030 -0.00017 0.00067 48 1PX 0.00044 0.00032 0.00030 -0.00066 0.00192 49 1PY 0.00061 -0.00093 -0.00083 -0.00005 -0.00103 50 1PZ 0.00197 -0.00299 -0.00104 -0.00112 0.00136 51 21 C 1S -0.00436 0.00659 0.00188 0.00027 0.00400 52 1PX -0.00145 -0.00005 0.00049 -0.00050 0.00840 53 1PY -0.00145 0.00490 0.00054 0.00110 -0.00641 54 1PZ -0.00677 0.01250 0.00422 0.00110 0.00226 55 22 H 1S 0.00155 -0.00270 -0.00052 -0.00038 0.00150 56 23 H 1S -0.00133 -0.00138 0.00068 0.00035 0.01476 36 37 38 39 40 36 15 H 1S 0.86248 37 16 C 1S -0.00596 1.08315 38 1PX -0.01094 -0.02969 1.10986 39 1PY 0.00650 0.01975 -0.02088 0.99735 40 1PZ -0.00120 0.03450 0.05188 0.02508 1.07065 41 17 H 1S 0.04053 0.50225 -0.79610 0.25561 -0.08313 42 18 H 1S -0.02732 0.50454 0.30278 0.25992 0.74127 43 19 O 1S 0.00092 0.00026 -0.00036 -0.00030 -0.00017 44 1PX 0.00193 0.00044 0.00032 -0.00030 -0.00066 45 1PY 0.00183 -0.00061 0.00093 -0.00083 0.00005 46 1PZ 0.00023 0.00197 -0.00299 0.00104 -0.00112 47 20 O 1S -0.00054 -0.00395 0.00757 -0.00213 0.00117 48 1PX -0.00150 -0.01057 0.01578 -0.00537 0.00184 49 1PY 0.00025 0.00295 -0.00732 0.00222 -0.00136 50 1PZ -0.00182 -0.00751 0.01003 -0.00347 0.00101 51 21 C 1S -0.00006 -0.00436 0.00659 -0.00188 0.00027 52 1PX -0.00043 -0.00145 -0.00005 -0.00049 -0.00050 53 1PY 0.00146 0.00145 -0.00490 0.00054 -0.00110 54 1PZ 0.00017 -0.00677 0.01250 -0.00422 0.00110 55 22 H 1S -0.00030 0.00155 -0.00270 0.00052 -0.00038 56 23 H 1S 0.00014 -0.00133 -0.00138 -0.00068 0.00035 41 42 43 44 45 41 17 H 1S 0.85140 42 18 H 1S 0.02331 0.86248 43 19 O 1S 0.00067 -0.00054 1.85923 44 1PX 0.00192 -0.00150 -0.06290 1.57513 45 1PY 0.00103 -0.00025 -0.25496 0.03462 1.38841 46 1PZ 0.00136 -0.00182 0.06891 0.33181 -0.02114 47 20 O 1S 0.00230 0.00092 0.02485 -0.03909 -0.00404 48 1PX 0.01737 0.00193 -0.03909 0.02074 -0.02409 49 1PY 0.00465 -0.00183 0.00404 0.02409 0.16240 50 1PZ 0.01765 0.00023 0.03648 0.04640 0.02213 51 21 C 1S 0.00400 -0.00006 0.05967 -0.14969 0.33720 52 1PX 0.00840 -0.00043 0.11004 -0.04397 0.37484 53 1PY 0.00641 -0.00146 -0.23522 0.30385 -0.45994 54 1PZ 0.00226 0.00017 -0.10412 0.14121 -0.35368 55 22 H 1S 0.00150 -0.00030 0.00183 0.05779 -0.04184 56 23 H 1S 0.01476 0.00014 0.00066 -0.05714 -0.04381 46 47 48 49 50 46 1PZ 1.58023 47 20 O 1S 0.03648 1.85923 48 1PX 0.04640 -0.06290 1.57513 49 1PY -0.02213 0.25496 -0.03462 1.38841 50 1PZ 0.01674 0.06891 0.33181 0.02114 1.58023 51 21 C 1S 0.14295 0.05967 -0.14969 -0.33720 0.14295 52 1PX 0.14092 0.11004 -0.04397 -0.37484 0.14091 53 1PY -0.28364 0.23522 -0.30385 -0.45995 0.28364 54 1PZ -0.02822 -0.10412 0.14121 0.35367 -0.02821 55 22 H 1S 0.05941 0.00183 0.05779 0.04184 0.05941 56 23 H 1S -0.05626 0.00066 -0.05714 0.04381 -0.05626 51 52 53 54 55 51 21 C 1S 1.12868 52 1PX -0.10182 0.98519 53 1PY 0.00000 0.00000 0.69330 54 1PZ 0.09421 0.10964 0.00000 0.99469 55 22 H 1S 0.56182 -0.76622 0.00000 -0.23229 0.86800 56 23 H 1S 0.56102 0.18899 0.00000 0.77870 -0.05562 56 56 23 H 1S 0.87099 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10221 2 1PX 0.00000 1.03943 3 1PY 0.00000 0.00000 0.99317 4 1PZ 0.00000 0.00000 0.00000 1.04287 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11333 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97922 7 1PY 0.00000 1.05118 8 1PZ 0.00000 0.00000 0.97689 9 3 C 1S 0.00000 0.00000 0.00000 1.11333 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97922 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05118 12 1PZ 0.00000 0.97689 13 4 C 1S 0.00000 0.00000 1.10221 14 1PX 0.00000 0.00000 0.00000 1.03943 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99317 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04287 17 5 H 1S 0.00000 0.85982 18 6 H 1S 0.00000 0.00000 0.85982 19 7 C 1S 0.00000 0.00000 0.00000 1.12152 20 1PX 0.00000 0.00000 0.00000 0.00000 0.95700 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.98067 22 1PZ 0.00000 0.95858 23 8 H 1S 0.00000 0.00000 0.80844 24 9 C 1S 0.00000 0.00000 0.00000 1.12152 25 1PX 0.00000 0.00000 0.00000 0.00000 0.95700 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.98066 27 1PZ 0.00000 0.95859 28 10 H 1S 0.00000 0.00000 0.80844 29 11 H 1S 0.00000 0.00000 0.00000 0.86735 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86735 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08315 32 1PX 0.00000 1.10986 33 1PY 0.00000 0.00000 0.99735 34 1PZ 0.00000 0.00000 0.00000 1.07065 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.85139 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.86248 37 16 C 1S 0.00000 1.08315 38 1PX 0.00000 0.00000 1.10986 39 1PY 0.00000 0.00000 0.00000 0.99735 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.07065 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.85140 42 18 H 1S 0.00000 0.86248 43 19 O 1S 0.00000 0.00000 1.85923 44 1PX 0.00000 0.00000 0.00000 1.57513 45 1PY 0.00000 0.00000 0.00000 0.00000 1.38841 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.58023 47 20 O 1S 0.00000 1.85923 48 1PX 0.00000 0.00000 1.57513 49 1PY 0.00000 0.00000 0.00000 1.38841 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.58023 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 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 C 1S 1.12868 52 1PX 0.00000 0.98519 53 1PY 0.00000 0.00000 0.69330 54 1PZ 0.00000 0.00000 0.00000 0.99469 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.86800 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87099 Gross orbital populations: 1 1 1 C 1S 1.10221 2 1PX 1.03943 3 1PY 0.99317 4 1PZ 1.04287 5 2 C 1S 1.11333 6 1PX 0.97922 7 1PY 1.05118 8 1PZ 0.97689 9 3 C 1S 1.11333 10 1PX 0.97922 11 1PY 1.05118 12 1PZ 0.97689 13 4 C 1S 1.10221 14 1PX 1.03943 15 1PY 0.99317 16 1PZ 1.04287 17 5 H 1S 0.85982 18 6 H 1S 0.85982 19 7 C 1S 1.12152 20 1PX 0.95700 21 1PY 0.98067 22 1PZ 0.95858 23 8 H 1S 0.80844 24 9 C 1S 1.12152 25 1PX 0.95700 26 1PY 0.98066 27 1PZ 0.95859 28 10 H 1S 0.80844 29 11 H 1S 0.86735 30 12 H 1S 0.86735 31 13 C 1S 1.08315 32 1PX 1.10986 33 1PY 0.99735 34 1PZ 1.07065 35 14 H 1S 0.85139 36 15 H 1S 0.86248 37 16 C 1S 1.08315 38 1PX 1.10986 39 1PY 0.99735 40 1PZ 1.07065 41 17 H 1S 0.85140 42 18 H 1S 0.86248 43 19 O 1S 1.85923 44 1PX 1.57513 45 1PY 1.38841 46 1PZ 1.58023 47 20 O 1S 1.85923 48 1PX 1.57513 49 1PY 1.38841 50 1PZ 1.58023 51 21 C 1S 1.12868 52 1PX 0.98519 53 1PY 0.69330 54 1PZ 0.99469 55 22 H 1S 0.86800 56 23 H 1S 0.87099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177684 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.120625 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.120625 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.177684 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859816 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859816 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 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 C 4.017778 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.808441 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.017778 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.808441 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867349 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867349 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.261018 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851395 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862477 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.261017 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851395 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862476 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.402994 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.402994 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.801858 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.868004 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870987 Mulliken charges: 1 1 C -0.177684 2 C -0.120625 3 C -0.120625 4 C -0.177684 5 H 0.140184 6 H 0.140184 7 C -0.017778 8 H 0.191559 9 C -0.017778 10 H 0.191559 11 H 0.132651 12 H 0.132651 13 C -0.261018 14 H 0.148605 15 H 0.137523 16 C -0.261017 17 H 0.148605 18 H 0.137524 19 O -0.402994 20 O -0.402994 21 C 0.198142 22 H 0.131996 23 H 0.129013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037500 2 C 0.012026 3 C 0.012026 4 C -0.037500 7 C 0.173781 9 C 0.173781 13 C 0.025111 16 C 0.025111 19 O -0.402994 20 O -0.402994 21 C 0.459151 APT charges: 1 1 C -0.177684 2 C -0.120625 3 C -0.120625 4 C -0.177684 5 H 0.140184 6 H 0.140184 7 C -0.017778 8 H 0.191559 9 C -0.017778 10 H 0.191559 11 H 0.132651 12 H 0.132651 13 C -0.261018 14 H 0.148605 15 H 0.137523 16 C -0.261017 17 H 0.148605 18 H 0.137524 19 O -0.402994 20 O -0.402994 21 C 0.198142 22 H 0.131996 23 H 0.129013 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.037500 2 C 0.012026 3 C 0.012026 4 C -0.037500 7 C 0.173781 9 C 0.173781 13 C 0.025111 16 C 0.025111 19 O -0.402994 20 O -0.402994 21 C 0.459151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2787 Y= 0.0000 Z= 0.3676 Tot= 0.4612 N-N= 3.617877462162D+02 E-N=-6.474836264349D+02 KE=-3.714473221212D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181810 -1.009053 2 O -1.071363 -0.858128 3 O -1.071137 -1.114487 4 O -0.979094 -0.925786 5 O -0.952699 -0.998356 6 O -0.949683 -0.984774 7 O -0.886481 -0.795768 8 O -0.813322 -0.718472 9 O -0.797136 -0.824491 10 O -0.760617 -0.785300 11 O -0.659851 -0.595854 12 O -0.639945 -0.585717 13 O -0.630511 -0.636382 14 O -0.588084 -0.652112 15 O -0.583026 -0.459975 16 O -0.577081 -0.509531 17 O -0.567027 -0.600576 18 O -0.534150 -0.496594 19 O -0.511674 -0.531434 20 O -0.507444 -0.438661 21 O -0.495154 -0.324223 22 O -0.483286 -0.508371 23 O -0.470433 -0.379389 24 O -0.466817 -0.436560 25 O -0.451550 -0.428859 26 O -0.427179 -0.445185 27 O -0.416831 -0.443096 28 O -0.414498 -0.447731 29 O -0.322166 -0.378875 30 O -0.322068 -0.258628 31 V 0.021108 -0.299154 32 V 0.029792 -0.254010 33 V 0.048934 -0.179868 34 V 0.070660 -0.142409 35 V 0.079814 -0.258059 36 V 0.099430 -0.125475 37 V 0.148259 -0.216102 38 V 0.151852 -0.098805 39 V 0.154064 -0.223900 40 V 0.168930 -0.200638 41 V 0.171699 -0.217101 42 V 0.172950 -0.268138 43 V 0.179981 -0.240940 44 V 0.182762 -0.195034 45 V 0.200151 -0.274937 46 V 0.204475 -0.224117 47 V 0.206036 -0.250963 48 V 0.210519 -0.214739 49 V 0.216809 -0.251406 50 V 0.220903 -0.256697 51 V 0.222264 -0.250881 52 V 0.229731 -0.263691 53 V 0.232583 -0.243018 54 V 0.238070 -0.260327 55 V 0.240838 -0.189515 56 V 0.242254 -0.228701 Total kinetic energy from orbitals=-3.714473221212D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.003 0.000 77.619 -24.842 0.000 50.933 This type of calculation cannot be archived. WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 38 minutes 6.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:26:26 2017.