Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3228. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_m olecule_PM6_IRC_attempt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.08121 -0.77074 -0.57474 C 0.99127 -1.35677 0.29067 C 0.99019 1.35664 0.29125 C 2.0812 0.77181 -0.57372 H 3.05501 -1.1366 -0.1838 H 2.01808 -1.15575 -1.60931 H 3.05454 1.13713 -0.18113 H 2.01929 1.15832 -1.6078 C 0.60066 -0.70444 1.45229 H 0.13918 -1.25027 2.26994 C 0.59998 0.70343 1.45261 H 0.13787 1.2485 2.2704 H 0.83563 2.43005 0.1896 H 0.8374 -2.4302 0.18841 C -0.62257 0.69983 -0.95555 H -0.29545 1.41444 -1.68643 C -0.62248 -0.69958 -0.95578 H -0.29511 -1.4142 -1.68647 C -2.40415 -0.00019 0.32811 H -2.23775 -0.00037 1.41328 H -3.44973 -0.00029 -0.00432 O -1.74928 -1.16428 -0.24413 O -1.74956 1.16419 -0.24376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081213 -0.770740 -0.574741 2 6 0 0.991273 -1.356773 0.290672 3 6 0 0.990187 1.356639 0.291248 4 6 0 2.081195 0.771814 -0.573724 5 1 0 3.055007 -1.136598 -0.183801 6 1 0 2.018081 -1.155754 -1.609314 7 1 0 3.054535 1.137128 -0.181132 8 1 0 2.019289 1.158321 -1.607801 9 6 0 0.600657 -0.704435 1.452285 10 1 0 0.139182 -1.250273 2.269938 11 6 0 0.599981 0.703430 1.452610 12 1 0 0.137874 1.248504 2.270396 13 1 0 0.835626 2.430052 0.189600 14 1 0 0.837395 -2.430199 0.188408 15 6 0 -0.622570 0.699834 -0.955547 16 1 0 -0.295452 1.414439 -1.686426 17 6 0 -0.622482 -0.699575 -0.955778 18 1 0 -0.295110 -1.414196 -1.686470 19 6 0 -2.404154 -0.000190 0.328105 20 1 0 -2.237752 -0.000366 1.413278 21 1 0 -3.449731 -0.000285 -0.004324 22 8 0 -1.749280 -1.164284 -0.244134 23 8 0 -1.749562 1.164185 -0.243759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510081 0.000000 3 C 2.542836 2.713412 0.000000 4 C 1.542554 2.542832 1.510131 0.000000 5 H 1.111288 2.128990 3.271908 2.177702 0.000000 6 H 1.105696 2.169030 3.313732 2.189052 1.762858 7 H 2.177669 3.270962 2.129052 1.111294 2.273728 8 H 2.189138 3.314621 2.169048 1.105683 2.892601 9 C 2.511031 1.388334 2.397450 2.911360 2.981170 10 H 3.477590 2.157521 3.381629 3.993327 3.812583 11 C 2.911594 2.397425 1.388418 2.510916 3.477168 12 H 3.993585 3.381577 2.157581 3.477463 4.496828 13 H 3.518632 3.791370 1.089237 2.209945 4.217354 14 H 2.209815 1.089211 3.791314 3.518632 2.594175 15 C 3.101297 2.896063 2.141699 2.731541 4.182421 16 H 3.414585 3.639257 2.359534 2.701763 4.471157 17 C 2.731340 2.142371 2.895478 3.101745 3.782970 18 H 2.701275 2.359485 3.638802 3.415211 3.682168 19 C 4.639762 3.656589 3.655666 4.639789 5.599635 20 H 4.816550 3.677864 3.676956 4.816403 5.644022 21 H 5.613405 4.652913 4.652040 5.613510 6.605682 22 O 3.864823 2.798875 3.761166 4.304607 4.804746 23 O 4.304454 3.762050 2.798124 3.864910 5.327390 6 7 8 9 10 6 H 0.000000 7 H 2.893311 0.000000 8 H 2.314076 1.762830 0.000000 9 C 3.403846 3.475762 3.853116 0.000000 10 H 4.311356 4.495188 4.936901 1.086027 0.000000 11 C 3.852655 2.980276 3.404038 1.407865 2.167329 12 H 4.936374 3.811733 4.311411 2.167359 2.498777 13 H 4.182379 2.594735 2.499802 3.387417 4.284581 14 H 2.500007 4.216407 4.183386 2.152136 2.492487 15 C 3.292971 3.783126 2.759541 3.043996 3.845379 16 H 3.458941 3.683100 2.330194 3.891548 4.789824 17 C 2.758221 4.182584 3.294824 2.700900 3.359858 18 H 2.328862 4.471624 3.461282 3.340351 3.983547 19 C 4.964381 5.599116 4.965554 3.284605 3.435401 20 H 5.346316 5.643079 5.347137 2.924688 2.818856 21 H 5.814471 6.605335 5.815813 4.361557 4.428886 22 O 4.007093 5.327017 4.632083 2.934536 3.145511 23 O 4.630550 4.804581 4.008102 3.448454 3.964295 11 12 13 14 15 11 C 0.000000 12 H 1.086012 0.000000 13 H 2.152196 2.492514 0.000000 14 H 3.387359 4.284491 4.860251 0.000000 15 C 2.700715 3.359468 2.536011 3.638301 0.000000 16 H 3.340790 3.983936 2.414597 4.424883 1.073243 17 C 3.043546 3.844652 3.637655 2.536821 1.399409 18 H 3.890932 4.788970 4.424528 2.414539 2.260664 19 C 3.283964 3.434187 4.052337 4.053653 2.304742 20 H 2.923971 2.817433 4.104872 4.106206 2.951343 21 H 4.360968 4.427723 4.930358 4.931640 3.063957 22 O 3.447655 3.963049 4.448496 2.912133 2.291401 23 O 2.934334 3.144916 2.910913 4.449574 1.411515 16 17 18 19 20 16 H 0.000000 17 C 2.260498 0.000000 18 H 2.828635 1.073204 0.000000 19 C 3.241317 2.304745 3.241295 0.000000 20 H 3.922036 2.951342 3.921889 1.097857 0.000000 21 H 3.844527 3.063920 3.844528 1.097151 1.865071 22 O 3.292967 1.411405 2.063347 1.453077 2.083345 23 O 2.063577 2.291480 3.293159 1.453027 2.083334 21 22 23 21 H 0.000000 22 O 2.074593 0.000000 23 O 2.074583 2.328469 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): 1.9534667 1.0813214 0.9941668 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.932922594201 -1.456487519660 -1.086103087341 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 1.873234492924 -2.563929394494 0.549290474498 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 1.871182250344 2.563676171192 0.550378956751 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.932888579131 1.458517085527 -1.084181235864 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 5.773126564049 -2.147858943186 -0.347333552951 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 3.813620403980 -2.184058536987 -3.041162721819 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 5.772234613314 2.148860498036 -0.342289873902 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 3.815903193149 2.188909463970 -3.038303566180 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 1.135077229801 -1.331189228419 2.744420916898 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 0.263015862627 -2.362673561341 4.289561158630 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 26 - 29 1.133799774935 1.329290053656 2.745035077891 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 30 - 30 0.260544100845 2.359330635812 4.290426653199 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 1.579104289519 4.592132768671 0.358292074795 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 1.582447215048 -4.592410558413 0.356039521245 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -1.176486798551 1.322494598482 -1.805722137100 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 -0.558323365413 2.672902341673 -3.186883283378 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 -1.176320502651 -1.322005159413 -1.806158663837 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -0.557677079076 -2.672443138222 -3.186966431328 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 -4.543192641282 -0.000359047965 0.620028592830 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -4.228738433317 -0.000691639765 2.670708369632 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -6.519046822126 -0.000538571948 -0.008171175799 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 -3.305660129734 -2.200177900901 -0.461346399726 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 -3.306193032504 2.199990818013 -0.460637752426 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1363596944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615371838614E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.14D-06 Max=8.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.19D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-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 -- -1.16555 -1.08677 -1.05741 -0.96427 -0.95369 Alpha occ. eigenvalues -- -0.94492 -0.86780 -0.80106 -0.78772 -0.76551 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55263 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49386 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38880 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01788 0.06114 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11347 0.14396 0.14881 0.16243 0.16810 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18559 0.18862 0.19230 Alpha virt. eigenvalues -- 0.19975 0.20750 0.20837 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21913 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16555 -1.08677 -1.05741 -0.96427 -0.95369 1 1 C 1S 0.05194 0.35854 -0.01638 -0.16259 0.36134 2 1PX -0.01962 -0.06175 0.00806 -0.01093 0.05261 3 1PY 0.00817 0.05597 0.01025 -0.02754 0.06880 4 1PZ 0.00953 0.05340 -0.00312 0.05528 -0.03068 5 2 C 1S 0.07842 0.34279 -0.04737 0.07202 -0.02278 6 1PX -0.01941 0.03417 0.01566 -0.03934 0.12761 7 1PY 0.02804 0.10657 0.00219 0.03776 -0.01309 8 1PZ -0.00056 0.01497 0.00397 0.14899 -0.11332 9 3 C 1S 0.07846 0.34275 0.04737 0.07182 -0.02314 10 1PX -0.01942 0.03427 -0.01569 -0.03927 0.12762 11 1PY -0.02806 -0.10654 0.00220 -0.03786 0.01322 12 1PZ -0.00058 0.01494 -0.00396 0.14892 -0.11323 13 4 C 1S 0.05193 0.35852 0.01633 -0.16256 0.36114 14 1PX -0.01962 -0.06177 -0.00806 -0.01093 0.05267 15 1PY -0.00819 -0.05605 0.01025 0.02748 -0.06888 16 1PZ 0.00952 0.05330 0.00312 0.05528 -0.03081 17 5 H 1S 0.01687 0.13859 -0.00629 -0.06380 0.16935 18 6 H 1S 0.02106 0.13602 -0.00917 -0.09998 0.16253 19 7 H 1S 0.01687 0.13861 0.00626 -0.06376 0.16923 20 8 H 1S 0.02104 0.13598 0.00915 -0.09994 0.16247 21 9 C 1S 0.07831 0.31896 -0.02255 0.34755 -0.26066 22 1PX -0.00693 0.04179 0.00275 -0.00630 0.03275 23 1PY 0.01520 0.05633 0.01636 0.08246 -0.06031 24 1PZ -0.03267 -0.10649 0.01277 0.00628 -0.00116 25 10 H 1S 0.02533 0.09114 -0.01099 0.14488 -0.11100 26 11 C 1S 0.07833 0.31893 0.02255 0.34742 -0.26079 27 1PX -0.00692 0.04186 -0.00277 -0.00623 0.03267 28 1PY -0.01518 -0.05626 0.01637 -0.08256 0.06024 29 1PZ -0.03269 -0.10650 -0.01276 0.00629 -0.00105 30 12 H 1S 0.02535 0.09112 0.01099 0.14483 -0.11105 31 13 H 1S 0.02763 0.10992 0.02648 0.00896 -0.00938 32 14 H 1S 0.02761 0.10994 -0.02647 0.00905 -0.00919 33 15 C 1S 0.29766 0.08230 0.15944 -0.33991 -0.26069 34 1PX -0.13707 0.09792 -0.12182 -0.00280 0.00098 35 1PY -0.07179 -0.01740 0.11261 0.07165 0.05844 36 1PZ 0.09568 -0.00353 0.07637 0.05882 0.00785 37 16 H 1S 0.07464 0.05560 0.06658 -0.15757 -0.09808 38 17 C 1S 0.29773 0.08226 -0.15946 -0.33988 -0.26061 39 1PX -0.13714 0.09794 0.12179 -0.00281 0.00101 40 1PY 0.07169 0.01744 0.11270 -0.07168 -0.05850 41 1PZ 0.09574 -0.00356 -0.07633 0.05881 0.00784 42 18 H 1S 0.07466 0.05561 -0.06662 -0.15755 -0.09801 43 19 C 1S 0.32745 -0.12251 0.00016 0.32563 0.30521 44 1PX 0.15188 -0.02441 0.00001 -0.02602 -0.03264 45 1PY 0.00002 0.00001 0.24859 -0.00005 -0.00001 46 1PZ -0.11809 0.03798 0.00001 0.03215 0.00052 47 20 H 1S 0.10657 -0.03308 0.00006 0.16303 0.12549 48 21 H 1S 0.09841 -0.04771 0.00006 0.15043 0.14922 49 22 O 1S 0.46991 -0.14657 -0.62336 0.04731 0.07256 50 1PX 0.06625 0.03276 -0.06261 -0.16020 -0.15775 51 1PY 0.21024 -0.05234 -0.08794 0.04656 0.05142 52 1PZ -0.02409 -0.00930 0.02664 0.13804 0.10549 53 23 O 1S 0.46972 -0.14645 0.62351 0.04716 0.07253 54 1PX 0.06624 0.03276 0.06255 -0.16018 -0.15777 55 1PY -0.21020 0.05233 -0.08805 -0.04662 -0.05149 56 1PZ -0.02411 -0.00930 -0.02659 0.13801 0.10548 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86780 -0.80106 -0.78772 -0.76551 1 1 C 1S -0.24927 -0.05792 -0.01007 -0.35325 -0.14483 2 1PX 0.06394 -0.03204 -0.00617 -0.02908 -0.16659 3 1PY 0.14722 -0.00955 0.00664 0.19068 -0.15116 4 1PZ -0.05242 -0.01773 -0.03333 0.03608 0.11405 5 2 C 1S -0.45039 -0.01730 -0.08689 0.05574 0.36694 6 1PX -0.02338 -0.03106 -0.02990 -0.18343 -0.01681 7 1PY 0.01793 0.00422 -0.00672 0.00329 -0.13520 8 1PZ -0.01943 -0.02975 -0.10380 0.23233 -0.02719 9 3 C 1S 0.45040 -0.01732 0.08659 -0.05601 0.36699 10 1PX 0.02350 -0.03113 0.02994 0.18356 -0.01674 11 1PY 0.01793 -0.00425 -0.00689 0.00344 0.13520 12 1PZ 0.01945 -0.02973 0.10386 -0.23219 -0.02719 13 4 C 1S 0.24952 -0.05809 0.01014 0.35339 -0.14459 14 1PX -0.06399 -0.03202 0.00622 0.02922 -0.16666 15 1PY 0.14709 0.00948 0.00654 0.19060 0.15113 16 1PZ 0.05251 -0.01771 0.03326 -0.03589 0.11410 17 5 H 1S -0.11720 -0.04282 -0.01543 -0.19977 -0.09846 18 6 H 1S -0.11788 -0.01039 0.01808 -0.21515 -0.09232 19 7 H 1S 0.11731 -0.04291 0.01548 0.19983 -0.09829 20 8 H 1S 0.11801 -0.01053 -0.01799 0.21525 -0.09221 21 9 C 1S -0.22650 -0.04029 -0.13027 0.27372 -0.19902 22 1PX -0.03166 -0.01983 -0.01672 -0.02360 0.07311 23 1PY 0.16123 -0.00342 0.08818 -0.18283 -0.22221 24 1PZ 0.09488 -0.00561 0.01037 -0.01482 -0.21609 25 10 H 1S -0.10206 -0.01400 -0.07682 0.17638 -0.13881 26 11 C 1S 0.22642 -0.04024 0.13045 -0.27372 -0.19911 27 1PX 0.03158 -0.01986 0.01659 0.02379 0.07296 28 1PY 0.16130 0.00343 0.08801 -0.18290 0.22231 29 1PZ -0.09480 -0.00561 -0.01019 0.01483 -0.21597 30 12 H 1S 0.10202 -0.01396 0.07693 -0.17638 -0.13886 31 13 H 1S 0.21565 -0.00746 0.02297 -0.02664 0.25166 32 14 H 1S -0.21566 -0.00745 -0.02319 0.02644 0.25165 33 15 C 1S 0.08311 0.24801 -0.34477 -0.06140 -0.04227 34 1PX 0.05076 0.12915 0.02474 0.01345 0.06122 35 1PY 0.05956 -0.21357 -0.23463 -0.04145 0.08068 36 1PZ 0.00338 -0.09961 0.04236 -0.01757 0.03666 37 16 H 1S 0.07476 0.10075 -0.25990 -0.02589 0.01390 38 17 C 1S -0.08337 0.24792 0.34481 0.06160 -0.04200 39 1PX -0.05073 0.12913 -0.02466 -0.01350 0.06116 40 1PY 0.05951 0.21368 -0.23462 -0.04129 -0.08087 41 1PZ -0.00327 -0.09953 -0.04246 0.01743 0.03657 42 18 H 1S -0.07492 0.10067 0.25996 0.02595 0.01414 43 19 C 1S 0.00015 0.44574 0.00008 0.00006 0.03926 44 1PX -0.00001 -0.09702 -0.00007 -0.00004 -0.02292 45 1PY -0.06679 -0.00010 0.28203 0.06806 0.00012 46 1PZ 0.00002 0.08247 0.00009 -0.00002 0.01772 47 20 H 1S 0.00008 0.23520 0.00006 -0.00001 0.01919 48 21 H 1S 0.00007 0.23732 0.00004 0.00005 0.02861 49 22 O 1S 0.09223 -0.36998 -0.11803 -0.03480 0.03688 50 1PX -0.05376 -0.09858 0.30265 0.08106 -0.01425 51 1PY 0.02198 0.16917 -0.06438 -0.01479 -0.03693 52 1PZ 0.02397 0.08001 -0.23237 -0.04210 0.03659 53 23 O 1S -0.09225 -0.37011 0.11787 0.03462 0.03694 54 1PX 0.05362 -0.09847 -0.30264 -0.08109 -0.01452 55 1PY 0.02195 -0.16918 -0.06451 -0.01494 0.03685 56 1PZ -0.02382 0.07990 0.23235 0.04201 0.03684 11 12 13 14 15 O O O O O Eigenvalues -- -0.65826 -0.63424 -0.62156 -0.60248 -0.58367 1 1 C 1S 0.00588 0.01753 -0.00507 0.17286 0.00383 2 1PX -0.00581 0.06979 -0.17196 0.17802 0.25785 3 1PY 0.06722 -0.07304 0.13830 -0.06646 0.01814 4 1PZ 0.14644 -0.15187 -0.00257 -0.06994 0.26331 5 2 C 1S 0.01968 0.00393 -0.05545 -0.21918 -0.01740 6 1PX 0.04716 -0.08948 -0.03987 0.04679 0.05549 7 1PY 0.14465 -0.18820 0.24661 0.16933 0.00444 8 1PZ 0.05181 -0.04183 -0.07091 0.13963 0.12728 9 3 C 1S 0.01950 0.00398 -0.05512 0.21934 -0.01711 10 1PX 0.04717 -0.08963 -0.03970 -0.04702 0.05498 11 1PY -0.14475 0.18821 -0.24628 0.16957 -0.00402 12 1PZ 0.05189 -0.04191 -0.07136 -0.13973 0.12700 13 4 C 1S 0.00593 0.01753 -0.00531 -0.17283 0.00342 14 1PX -0.00577 0.06976 -0.17210 -0.17863 0.25730 15 1PY -0.06739 0.07324 -0.13839 -0.06659 -0.01865 16 1PZ 0.14630 -0.15184 -0.00261 0.06890 0.26328 17 5 H 1S 0.01648 0.03110 -0.13461 0.18335 0.21576 18 6 H 1S -0.11126 0.11449 -0.02530 0.13315 -0.18423 19 7 H 1S 0.01662 0.03094 -0.13473 -0.18383 0.21532 20 8 H 1S -0.11118 0.11460 -0.02566 -0.13268 -0.18422 21 9 C 1S -0.05645 -0.00340 -0.03797 0.21862 -0.01530 22 1PX 0.08936 -0.15539 0.01906 -0.04435 0.08030 23 1PY 0.03125 -0.11709 0.17251 -0.12290 -0.05499 24 1PZ -0.16901 0.13721 -0.17089 0.14094 -0.04021 25 10 H 1S -0.14212 0.14884 -0.16064 0.23341 -0.03024 26 11 C 1S -0.05630 -0.00355 -0.03840 -0.21854 -0.01567 27 1PX 0.08935 -0.15553 0.01927 0.04436 0.08020 28 1PY -0.03100 0.11679 -0.17266 -0.12273 0.05488 29 1PZ -0.16896 0.13722 -0.17113 -0.14081 -0.04041 30 12 H 1S -0.14198 0.14874 -0.16100 -0.23324 -0.03059 31 13 H 1S -0.09554 0.13341 -0.17514 0.23901 -0.02322 32 14 H 1S -0.09538 0.13334 -0.17555 -0.23880 -0.02376 33 15 C 1S -0.06105 -0.01202 0.03059 0.04204 0.04352 34 1PX -0.09785 0.01012 0.16207 0.12401 -0.17851 35 1PY -0.25564 0.00602 0.10679 0.03059 0.14742 36 1PZ 0.21783 0.18943 0.04919 -0.05833 0.02722 37 16 H 1S -0.25944 -0.07174 0.07372 0.09658 0.02729 38 17 C 1S -0.06101 -0.01200 0.03053 -0.04233 0.04304 39 1PX -0.09789 0.01009 0.16202 -0.12391 -0.17918 40 1PY 0.25556 -0.00608 -0.10677 0.03107 -0.14714 41 1PZ 0.21790 0.18939 0.04920 0.05848 0.02777 42 18 H 1S -0.25942 -0.07168 0.07369 -0.09699 0.02642 43 19 C 1S -0.09628 0.00952 0.03689 -0.00016 0.12409 44 1PX 0.26688 0.28854 0.05817 0.00008 -0.19096 45 1PY 0.00005 0.00000 0.00000 0.16702 0.00045 46 1PZ -0.09157 0.34001 0.35296 -0.00071 0.27731 47 20 H 1S -0.09460 0.25501 0.25151 -0.00059 0.23554 48 21 H 1S -0.19938 -0.24024 -0.08243 -0.00001 0.13930 49 22 O 1S -0.14881 -0.07003 0.10816 0.02482 -0.07290 50 1PX 0.08789 0.24894 0.10173 0.14116 0.24258 51 1PY 0.26458 0.04488 -0.20146 -0.04010 -0.08591 52 1PZ 0.05546 0.19867 0.18920 -0.12620 -0.14551 53 23 O 1S -0.14880 -0.07003 0.10815 -0.02495 -0.07307 54 1PX 0.08790 0.24891 0.10158 -0.14182 0.24173 55 1PY -0.26453 -0.04488 0.20137 -0.04085 0.08570 56 1PZ 0.05538 0.19872 0.18927 0.12611 -0.14480 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55263 -0.52881 -0.50293 -0.49928 1 1 C 1S -0.03417 -0.01699 -0.01053 0.03491 -0.05862 2 1PX 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0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.00381 47 20 H 1S 0.00000 0.87368 48 21 H 1S 0.00000 0.00000 0.87189 49 22 O 1S 0.00000 0.00000 0.00000 1.85723 50 1PX 0.00000 0.00000 0.00000 0.00000 1.45267 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.40158 52 1PZ 0.00000 1.71438 53 23 O 1S 0.00000 0.00000 1.85725 54 1PX 0.00000 0.00000 0.00000 1.45270 55 1PY 0.00000 0.00000 0.00000 0.00000 1.40148 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.71448 Gross orbital populations: 1 1 1 C 1S 1.08630 2 1PX 1.07756 3 1PY 1.00091 4 1PZ 1.09976 5 2 C 1S 1.12078 6 1PX 0.95952 7 1PY 1.04872 8 1PZ 0.96772 9 3 C 1S 1.12081 10 1PX 0.95938 11 1PY 1.04871 12 1PZ 0.96762 13 4 C 1S 1.08632 14 1PX 1.07745 15 1PY 1.00096 16 1PZ 1.09987 17 5 H 1S 0.85783 18 6 H 1S 0.87073 19 7 H 1S 0.85781 20 8 H 1S 0.87073 21 9 C 1S 1.10350 22 1PX 1.05074 23 1PY 1.00042 24 1PZ 1.01971 25 10 H 1S 0.85669 26 11 C 1S 1.10351 27 1PX 1.05092 28 1PY 1.00040 29 1PZ 1.01977 30 12 H 1S 0.85668 31 13 H 1S 0.86795 32 14 H 1S 0.86795 33 15 C 1S 1.12966 34 1PX 0.88911 35 1PY 0.97600 36 1PZ 0.99910 37 16 H 1S 0.82535 38 17 C 1S 1.12967 39 1PX 0.88912 40 1PY 0.97597 41 1PZ 0.99909 42 18 H 1S 0.82534 43 19 C 1S 1.12671 44 1PX 0.96821 45 1PY 0.68783 46 1PZ 1.00381 47 20 H 1S 0.87368 48 21 H 1S 0.87189 49 22 O 1S 1.85723 50 1PX 1.45267 51 1PY 1.40158 52 1PZ 1.71438 53 23 O 1S 1.85725 54 1PX 1.45270 55 1PY 1.40148 56 1PZ 1.71448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.264525 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096743 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096512 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264597 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857831 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870732 7 H 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857811 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870728 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.174366 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856692 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.174604 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856676 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867945 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867946 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993874 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.825349 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993848 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825336 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.786553 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873681 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871894 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425850 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425908 Mulliken charges: 1 1 C -0.264525 2 C -0.096743 3 C -0.096512 4 C -0.264597 5 H 0.142169 6 H 0.129268 7 H 0.142189 8 H 0.129272 9 C -0.174366 10 H 0.143308 11 C -0.174604 12 H 0.143324 13 H 0.132055 14 H 0.132054 15 C 0.006126 16 H 0.174651 17 C 0.006152 18 H 0.174664 19 C 0.213447 20 H 0.126319 21 H 0.128106 22 O -0.425850 23 O -0.425908 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006913 2 C 0.035311 3 C 0.035543 4 C 0.006865 9 C -0.031058 11 C -0.031280 15 C 0.180777 17 C 0.180816 19 C 0.467871 22 O -0.425850 23 O -0.425908 APT charges: 1 1 C -0.264525 2 C -0.096743 3 C -0.096512 4 C -0.264597 5 H 0.142169 6 H 0.129268 7 H 0.142189 8 H 0.129272 9 C -0.174366 10 H 0.143308 11 C -0.174604 12 H 0.143324 13 H 0.132055 14 H 0.132054 15 C 0.006126 16 H 0.174651 17 C 0.006152 18 H 0.174664 19 C 0.213447 20 H 0.126319 21 H 0.128106 22 O -0.425850 23 O -0.425908 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006913 2 C 0.035311 3 C 0.035543 4 C 0.006865 9 C -0.031058 11 C -0.031280 15 C 0.180777 17 C 0.180816 19 C 0.467871 22 O -0.425850 23 O -0.425908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1540 Y= 0.0000 Z= -0.8201 Tot= 1.4157 N-N= 3.821363596944D+02 E-N=-6.880654201360D+02 KE=-3.752880160196D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165553 -1.023668 2 O -1.086772 -1.118414 3 O -1.057411 -0.868334 4 O -0.964270 -0.969650 5 O -0.953690 -0.967441 6 O -0.944921 -0.984033 7 O -0.867799 -0.803184 8 O -0.801058 -0.735962 9 O -0.787722 -0.817685 10 O -0.765514 -0.794923 11 O -0.658258 -0.633330 12 O -0.634242 -0.606800 13 O -0.621559 -0.602725 14 O -0.602480 -0.640953 15 O -0.583675 -0.555619 16 O -0.567802 -0.543469 17 O -0.552626 -0.507312 18 O -0.528814 -0.499505 19 O -0.502927 -0.527588 20 O -0.499278 -0.494062 21 O -0.493861 -0.487752 22 O -0.486212 -0.342752 23 O -0.463796 -0.415849 24 O -0.461717 -0.470794 25 O -0.443941 -0.403885 26 O -0.429386 -0.448082 27 O -0.423923 -0.445396 28 O -0.388802 -0.382038 29 O -0.308448 -0.370857 30 O -0.298947 -0.302338 31 V 0.016317 -0.300415 32 V 0.017880 -0.285194 33 V 0.061143 -0.190751 34 V 0.083468 -0.151129 35 V 0.089340 -0.257391 36 V 0.113466 -0.133727 37 V 0.143960 -0.214544 38 V 0.148809 -0.227468 39 V 0.162431 -0.159931 40 V 0.168104 -0.154013 41 V 0.173741 -0.218999 42 V 0.184890 -0.270746 43 V 0.185589 -0.196637 44 V 0.188625 -0.267230 45 V 0.192295 -0.245687 46 V 0.199747 -0.226012 47 V 0.207503 -0.259831 48 V 0.208370 -0.240250 49 V 0.212160 -0.257047 50 V 0.217978 -0.270274 51 V 0.219133 -0.261656 52 V 0.227078 -0.263241 53 V 0.230029 -0.261827 54 V 0.236028 -0.243484 55 V 0.239530 -0.246723 56 V 0.241069 -0.215535 Total kinetic energy from orbitals=-3.752880160196D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.150 -0.010 83.076 0.869 0.009 68.586 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006451 0.000003682 -0.000000256 2 6 -0.000034234 0.000007766 -0.000035774 3 6 -0.000026681 -0.000020694 0.000003294 4 6 -0.000021585 0.000013702 0.000006268 5 1 0.000001997 0.000000192 -0.000000841 6 1 -0.000000418 -0.000002404 0.000000009 7 1 -0.000004671 0.000005414 0.000003577 8 1 -0.000005306 -0.000009641 -0.000003556 9 6 -0.000001905 -0.000033360 0.000027582 10 1 -0.000002117 -0.000000711 -0.000000461 11 6 0.000019254 0.000058813 -0.000006642 12 1 -0.000000070 -0.000000419 0.000001417 13 1 -0.000000640 -0.000008268 -0.000006005 14 1 -0.000005441 -0.000003817 -0.000002894 15 6 0.000033060 -0.000011979 0.000009308 16 1 0.000000778 0.000009153 0.000009843 17 6 -0.000002904 0.000014115 -0.000004562 18 1 0.000012187 -0.000003283 -0.000013483 19 6 0.000002801 -0.000009036 0.000002747 20 1 -0.000000949 -0.000000305 0.000001914 21 1 0.000000079 0.000000289 -0.000001244 22 8 -0.000002927 -0.000014352 0.000025781 23 8 0.000033241 0.000005143 -0.000016022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058813 RMS 0.000014734 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 0.2579 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 2.118329 -0.770625 -0.578867 2 6 0 1.041510 -1.360689 0.299257 3 6 0 1.040430 1.360566 0.299850 4 6 0 2.118315 0.771708 -0.577851 5 1 0 3.094410 -1.135736 -0.191088 6 1 0 2.052087 -1.156156 -1.612746 7 1 0 3.093949 1.136276 -0.188422 8 1 0 2.053299 1.158729 -1.611238 9 6 0 0.639880 -0.710053 1.445057 10 1 0 0.166364 -1.247716 2.261468 11 6 0 0.639200 0.709060 1.445384 12 1 0 0.165045 1.245946 2.261918 13 1 0 0.874985 2.431121 0.185506 14 1 0 0.876777 -2.431266 0.184329 15 6 0 -0.597467 0.692804 -0.971136 16 1 0 -0.242953 1.421239 -1.674774 17 6 0 -0.597368 -0.692535 -0.971353 18 1 0 -0.242612 -1.420978 -1.674809 19 6 0 -2.367172 -0.000186 0.324444 20 1 0 -2.200079 -0.000360 1.409488 21 1 0 -3.412736 -0.000280 -0.007828 22 8 0 -1.711515 -1.164690 -0.247581 23 8 0 -1.711795 1.164600 -0.247207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509575 0.000000 3 C 2.544796 2.721256 0.000000 4 C 1.542333 2.544788 1.509618 0.000000 5 H 1.111940 2.122602 3.269767 2.177312 0.000000 6 H 1.105408 2.172293 3.318939 2.189075 1.762942 7 H 2.177280 3.268818 2.122652 1.111947 2.272013 8 H 2.189161 3.319816 2.172302 1.105396 2.892284 9 C 2.507140 1.377495 2.399876 2.910935 2.980418 10 H 3.479266 2.151492 3.378621 3.993735 3.821129 11 C 2.911166 2.399859 1.377569 2.507028 3.479852 12 H 3.993988 3.378576 2.151546 3.479146 4.502313 13 H 3.518714 3.797169 1.089281 2.209578 4.217835 14 H 2.209446 1.089257 3.797120 3.518718 2.595618 15 C 3.109831 2.918386 2.178077 2.745245 4.193088 16 H 3.403077 3.644965 2.355821 2.683415 4.458411 17 C 2.745024 2.178716 2.917801 3.110271 3.799272 18 H 2.682926 2.355747 3.644511 3.403698 3.663128 19 C 4.639965 3.670248 3.669333 4.639995 5.602153 20 H 4.816172 3.686599 3.685691 4.816028 5.646462 21 H 5.613573 4.667475 4.666611 5.613681 6.608009 22 O 3.864291 2.813645 3.774891 4.304220 4.806344 23 O 4.304061 3.775765 2.812902 3.864379 5.328630 6 7 8 9 10 6 H 0.000000 7 H 2.892994 0.000000 8 H 2.314885 1.762913 0.000000 9 C 3.397572 3.478454 3.851109 0.000000 10 H 4.309741 4.500682 4.934507 1.086198 0.000000 11 C 3.850642 2.979535 3.397767 1.419114 2.172220 12 H 4.933968 3.820298 4.309808 2.172249 2.493663 13 H 4.181845 2.596198 2.497137 3.392450 4.283177 14 H 2.497346 4.216889 4.182861 2.146655 2.493990 15 C 3.294002 3.799455 2.766474 3.055654 3.846919 16 H 3.451669 3.664063 2.312081 3.880096 4.773350 17 C 2.765130 4.193251 3.295856 2.714798 3.367885 18 H 2.310764 4.458871 3.454003 3.319303 3.961257 19 C 4.961736 5.601644 4.962914 3.286647 3.424500 20 H 5.343283 5.645528 5.344108 2.927507 2.807458 21 H 5.811721 6.607671 5.813068 4.363296 4.417665 22 O 4.003555 5.328266 4.629434 2.932708 3.135068 23 O 4.627895 4.806186 4.004565 3.450863 3.954770 11 12 13 14 15 11 C 0.000000 12 H 1.086185 0.000000 13 H 2.146714 2.494021 0.000000 14 H 3.392396 4.283087 4.862387 0.000000 15 C 2.714623 3.367496 2.554933 3.642568 0.000000 16 H 3.319756 3.961658 2.393802 4.421748 1.073036 17 C 3.055191 3.846170 3.641892 2.555756 1.385338 18 H 3.879467 4.772472 4.421364 2.393764 2.255915 19 C 3.286002 3.423269 4.054891 4.056228 2.300134 20 H 2.926785 2.806016 4.106854 4.108206 2.952322 21 H 4.362703 4.416486 4.932914 4.934221 3.055170 22 O 3.450062 3.953508 4.450551 2.913763 2.283619 23 O 2.932500 3.134462 2.912516 4.451649 1.410103 16 17 18 19 20 16 H 0.000000 17 C 2.255760 0.000000 18 H 2.842217 1.073001 0.000000 19 C 3.244939 2.300140 3.244907 0.000000 20 H 3.919688 2.952319 3.919530 1.097834 0.000000 21 H 3.853174 3.055142 3.853167 1.097091 1.865294 22 O 3.298573 1.410000 2.064059 1.453674 2.083323 23 O 2.064293 2.283699 3.298751 1.453627 2.083312 21 22 23 21 H 0.000000 22 O 2.075448 0.000000 23 O 2.075440 2.329290 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): 1.9492359 1.0782757 0.9916247 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 381.9717895956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.071579 0.000009 -0.007554 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710663313896E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.41D-05 Max=5.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.73D-09 Max=1.27D-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 -0.000325068 0.000040606 0.000156622 2 6 0.008127650 -0.003121855 0.006995279 3 6 0.008139038 0.003111056 0.007045496 4 6 -0.000350813 -0.000023996 0.000162428 5 1 0.000122796 0.000067741 -0.000233695 6 1 -0.000264278 -0.000028671 0.000064551 7 1 0.000116823 -0.000062104 -0.000229488 8 1 -0.000268913 0.000016371 0.000060606 9 6 0.000546498 -0.002582715 -0.000916551 10 1 -0.000529765 0.000158476 -0.000256407 11 6 0.000565765 0.002608737 -0.000950209 12 1 -0.000528306 -0.000160163 -0.000255115 13 1 0.000199397 0.000061970 0.000077484 14 1 0.000195749 -0.000074668 0.000081282 15 6 -0.007898334 -0.002555619 -0.007690560 16 1 0.000601969 0.000114354 0.000978385 17 6 -0.007925936 0.002557743 -0.007695302 18 1 0.000613077 -0.000108037 0.000955270 19 6 -0.000643763 -0.000009673 0.000360437 20 1 -0.000016687 -0.000000208 0.000021885 21 1 -0.000044888 0.000000299 0.000031159 22 8 -0.000235242 -0.000338942 0.000639956 23 8 -0.000196770 0.000329301 0.000596485 ------------------------------------------------------------------- Cartesian Forces: Max 0.008139038 RMS 0.002767461 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 = 0.000019539 at pt 19 Maximum DWI gradient std dev = 0.030207980 at pt 22 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.25775 # 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 2.117960 -0.770575 -0.578568 2 6 0 1.054721 -1.365503 0.311276 3 6 0 1.053671 1.365381 0.311920 4 6 0 2.117904 0.771668 -0.577561 5 1 0 3.097232 -1.134451 -0.196037 6 1 0 2.046882 -1.156463 -1.611794 7 1 0 3.096708 1.135098 -0.193387 8 1 0 2.047980 1.158903 -1.610349 9 6 0 0.640945 -0.714592 1.443120 10 1 0 0.155880 -1.245268 2.257342 11 6 0 0.640286 0.713618 1.443444 12 1 0 0.154605 1.243495 2.257810 13 1 0 0.879588 2.433282 0.187618 14 1 0 0.881346 -2.433455 0.186466 15 6 0 -0.610641 0.687696 -0.983578 16 1 0 -0.230424 1.427215 -1.660275 17 6 0 -0.610580 -0.687432 -0.983824 18 1 0 -0.230080 -1.426780 -1.660529 19 6 0 -2.368194 -0.000194 0.325013 20 1 0 -2.200421 -0.000353 1.409918 21 1 0 -3.413732 -0.000264 -0.007182 22 8 0 -1.711910 -1.165141 -0.246790 23 8 0 -1.712155 1.165030 -0.246461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508720 0.000000 3 C 2.547152 2.730884 0.000000 4 C 1.542243 2.547133 1.508730 0.000000 5 H 1.112524 2.117215 3.268535 2.176679 0.000000 6 H 1.105223 2.174000 3.323679 2.189148 1.762977 7 H 2.176672 3.267629 2.117160 1.112533 2.269550 8 H 2.189145 3.324430 2.174030 1.105211 2.891485 9 C 2.504381 1.369659 2.403381 2.910932 2.982693 10 H 3.481016 2.146985 3.377304 3.994276 3.831827 11 C 2.911164 2.403395 1.369681 2.504233 3.484227 12 H 3.994531 3.377288 2.147012 3.480876 4.509439 13 H 3.519276 3.804830 1.089114 2.209047 4.218276 14 H 2.208996 1.089109 3.804811 3.519322 2.596897 15 C 3.120232 2.943757 2.215289 2.759866 4.205801 16 H 3.393417 3.652107 2.354204 2.667706 4.447406 17 C 2.759723 2.215918 2.943251 3.120680 3.816844 18 H 2.667309 2.354249 3.651676 3.393969 3.647081 19 C 4.640638 3.685188 3.684308 4.640634 5.606150 20 H 4.816195 3.696837 3.695936 4.816017 5.650699 21 H 5.614220 4.683200 4.682360 5.614286 6.611709 22 O 3.864409 2.829457 3.790004 4.304429 4.809507 23 O 4.304258 3.790814 2.828731 3.864416 5.331074 6 7 8 9 10 6 H 0.000000 7 H 2.892276 0.000000 8 H 2.315367 1.763003 0.000000 9 C 3.391814 3.482854 3.848819 0.000000 10 H 4.307434 4.507847 4.931442 1.086215 0.000000 11 C 3.848401 2.981755 3.391981 1.428210 2.175849 12 H 4.930958 3.830938 4.307515 2.175856 2.488764 13 H 4.181713 2.597319 2.494367 3.397402 4.282434 14 H 2.494579 4.217427 4.182657 2.142770 2.495318 15 C 3.295149 3.816937 2.771849 3.069486 3.850645 16 H 3.444396 3.647862 2.294691 3.870101 4.758059 17 C 2.770639 4.205994 3.296882 2.730771 3.376951 18 H 2.293470 4.447836 3.446424 3.301293 3.941019 19 C 4.957931 5.605603 4.959005 3.288685 3.413950 20 H 5.339187 5.649727 5.339926 2.929950 2.796444 21 H 5.807743 6.611319 5.808968 4.365094 4.406839 22 O 3.998978 5.330736 4.625716 2.931675 3.125018 23 O 4.624264 4.809249 3.999856 3.453222 3.945646 11 12 13 14 15 11 C 0.000000 12 H 1.086208 0.000000 13 H 2.142803 2.495374 0.000000 14 H 3.397378 4.282357 4.866738 0.000000 15 C 2.730554 3.376553 2.576733 3.651933 0.000000 16 H 3.301580 3.941243 2.378867 4.421681 1.072088 17 C 3.069078 3.849959 3.651265 2.577599 1.375129 18 H 3.869560 4.757282 4.421209 2.379087 2.252576 19 C 3.288065 3.412767 4.060637 4.061953 2.296649 20 H 2.929249 2.795036 4.111332 4.112676 2.954596 21 H 4.364517 4.405695 4.938896 4.940203 3.046959 22 O 3.452456 3.944416 4.455695 2.919127 2.277862 23 O 2.931472 3.124471 2.917879 4.456766 1.408731 16 17 18 19 20 16 H 0.000000 17 C 2.252519 0.000000 18 H 2.853995 1.072075 0.000000 19 C 3.247912 2.296642 3.247931 0.000000 20 H 3.917260 2.954603 3.917216 1.097801 0.000000 21 H 3.860553 3.046915 3.860588 1.097042 1.865555 22 O 3.303491 1.408671 2.064687 1.454225 2.083280 23 O 2.064738 2.277891 3.303576 1.454206 2.083293 21 22 23 21 H 0.000000 22 O 2.076186 0.000000 23 O 2.076181 2.330170 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): 1.9433145 1.0745735 0.9885865 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 381.7279156573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000080 0.000002 0.000199 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.942907755945E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.20D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.33D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.69D-09 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 -0.000220190 0.000012808 0.000402612 2 6 0.012830036 -0.004895884 0.010903206 3 6 0.012843474 0.004905515 0.010924968 4 6 -0.000227786 -0.000013510 0.000392728 5 1 0.000250211 0.000119722 -0.000449136 6 1 -0.000461357 -0.000025140 0.000100006 7 1 0.000250842 -0.000117687 -0.000452437 8 1 -0.000464299 0.000023562 0.000098439 9 6 0.000815878 -0.003502100 -0.001258899 10 1 -0.000811914 0.000217676 -0.000355665 11 6 0.000818504 0.003503120 -0.001248987 12 1 -0.000811301 -0.000218118 -0.000355356 13 1 0.000465350 0.000196850 0.000239779 14 1 0.000465808 -0.000196774 0.000239433 15 6 -0.012473631 -0.003634855 -0.012139852 16 1 0.000832441 0.000272217 0.001222121 17 6 -0.012475318 0.003634406 -0.012137961 18 1 0.000830170 -0.000272059 0.001218016 19 6 -0.001061202 -0.000001228 0.000588660 20 1 -0.000032207 0.000000419 0.000033455 21 1 -0.000083413 0.000000478 0.000057014 22 8 -0.000644676 -0.000541845 0.000995420 23 8 -0.000635418 0.000532426 0.000982435 ------------------------------------------------------------------- Cartesian Forces: Max 0.012843474 RMS 0.004324291 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 = 0.000015921 at pt 45 Maximum DWI gradient std dev = 0.018936184 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 0.51546 # 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 2.117903 -0.770578 -0.578063 2 6 0 1.068366 -1.370640 0.322934 3 6 0 1.067328 1.370526 0.323601 4 6 0 2.117842 0.771671 -0.577066 5 1 0 3.100918 -1.132933 -0.202250 6 1 0 2.040741 -1.156661 -1.610658 7 1 0 3.100406 1.133600 -0.199637 8 1 0 2.041810 1.159085 -1.609234 9 6 0 0.641833 -0.718253 1.441783 10 1 0 0.145647 -1.242857 2.253322 11 6 0 0.641176 0.717281 1.442115 12 1 0 0.144375 1.241075 2.253793 13 1 0 0.886520 2.436221 0.191458 14 1 0 0.888286 -2.436393 0.190302 15 6 0 -0.624003 0.683734 -0.996465 16 1 0 -0.220076 1.432393 -1.647623 17 6 0 -0.623939 -0.683472 -0.996706 18 1 0 -0.219762 -1.431948 -1.647905 19 6 0 -2.369347 -0.000195 0.325647 20 1 0 -2.200868 -0.000349 1.410392 21 1 0 -3.414893 -0.000260 -0.006414 22 8 0 -1.712557 -1.165583 -0.245989 23 8 0 -1.712797 1.165467 -0.245667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507779 0.000000 3 C 2.549712 2.741166 0.000000 4 C 1.542249 2.549685 1.507783 0.000000 5 H 1.113039 2.112721 3.267922 2.175877 0.000000 6 H 1.105109 2.174874 3.327997 2.189228 1.762995 7 H 2.175870 3.267030 2.112657 1.113048 2.266534 8 H 2.189224 3.328719 2.174897 1.105098 2.890443 9 C 2.502259 1.363584 2.407151 2.911053 2.986955 10 H 3.482756 2.143395 3.376847 3.994869 3.843897 11 C 2.911282 2.407170 1.363601 2.502118 3.489636 12 H 3.995118 3.376837 2.143418 3.482625 4.517655 13 H 3.520230 3.813468 1.088971 2.208508 4.218699 14 H 2.208457 1.088968 3.813458 3.520275 2.597854 15 C 3.131793 2.970753 2.252744 2.775129 4.219726 16 H 3.385732 3.660624 2.355198 2.654903 4.438356 17 C 2.774986 2.253341 2.970270 3.132236 3.835067 18 H 2.654552 2.355257 3.660232 3.386300 3.634039 19 C 4.641723 3.700810 3.699948 4.641716 5.611200 20 H 4.816532 3.707850 3.706955 4.816353 5.656173 21 H 5.615336 4.699576 4.698751 5.615396 6.616425 22 O 3.865065 2.845919 3.805791 4.305174 4.813784 23 O 4.304999 3.806574 2.845208 3.865061 5.334452 6 7 8 9 10 6 H 0.000000 7 H 2.891222 0.000000 8 H 2.315746 1.763020 0.000000 9 C 3.386228 3.488295 3.846172 0.000000 10 H 4.304551 4.516100 4.927890 1.086281 0.000000 11 C 3.845759 2.986048 3.386399 1.435534 2.178474 12 H 4.927405 3.843044 4.304644 2.178484 2.483933 13 H 4.181942 2.598281 2.491638 3.402042 4.282032 14 H 2.491852 4.217864 4.182871 2.139848 2.496416 15 C 3.296232 3.835171 2.776329 3.084308 3.855545 16 H 3.437420 3.634768 2.278662 3.861682 4.744269 17 C 2.775133 4.219931 3.297942 2.747657 3.386423 18 H 2.277508 4.438810 3.439426 3.286012 3.922863 19 C 4.953338 5.610669 4.954392 3.290679 3.403723 20 H 5.334327 5.655222 5.335048 2.932118 2.785765 21 H 5.802999 6.616048 5.804198 4.366899 4.396350 22 O 3.993701 5.334136 4.621449 2.931182 3.115357 23 O 4.620013 4.813528 3.994549 3.455455 3.936850 11 12 13 14 15 11 C 0.000000 12 H 1.086275 0.000000 13 H 2.139881 2.496474 0.000000 14 H 3.402023 4.281959 4.872614 0.000000 15 C 2.747448 3.386032 2.600779 3.664782 0.000000 16 H 3.286277 3.923069 2.369481 4.424244 1.071286 17 C 3.083906 3.854859 3.664110 2.601643 1.367206 18 H 3.861168 4.743511 4.423782 2.369743 2.250310 19 C 3.290063 3.402542 4.068759 4.070079 2.293897 20 H 2.931417 2.784353 4.117601 4.118956 2.957605 21 H 4.366324 4.395205 4.947499 4.948816 3.039262 22 O 3.454697 3.935621 4.463133 2.927403 2.273354 23 O 2.930984 3.114820 2.926148 4.464201 1.407564 16 17 18 19 20 16 H 0.000000 17 C 2.250263 0.000000 18 H 2.864341 1.071277 0.000000 19 C 3.250456 2.293890 3.250467 0.000000 20 H 3.915065 2.957614 3.915027 1.097751 0.000000 21 H 3.866900 3.039223 3.866922 1.097010 1.865796 22 O 3.307802 1.407514 2.065128 1.454740 2.083223 23 O 2.065174 2.273377 3.307867 1.454725 2.083236 21 22 23 21 H 0.000000 22 O 2.076853 0.000000 23 O 2.076847 2.331050 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): 1.9366205 1.0704299 0.9852434 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 381.4355696400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000086 0.000000 0.000180 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124533951442E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.67D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.37D-08 Max=5.82D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.44D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.05D-09 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 0.000154001 -0.000042958 0.000703027 2 6 0.015264428 -0.005895754 0.012410673 3 6 0.015278203 0.005905357 0.012436437 4 6 0.000149541 0.000043118 0.000693147 5 1 0.000374407 0.000157299 -0.000648210 6 1 -0.000622427 -0.000013203 0.000130361 7 1 0.000375537 -0.000155419 -0.000651549 8 1 -0.000624996 0.000011472 0.000128386 9 6 0.000803674 -0.003335425 -0.000940847 10 1 -0.000916025 0.000234648 -0.000388754 11 6 0.000806526 0.003336137 -0.000933207 12 1 -0.000915700 -0.000235541 -0.000388623 13 1 0.000774721 0.000311529 0.000449159 14 1 0.000775391 -0.000311525 0.000448773 15 6 -0.014689134 -0.003239796 -0.014509888 16 1 0.000761580 0.000308280 0.001164764 17 6 -0.014685949 0.003237492 -0.014503473 18 1 0.000759390 -0.000307631 0.001162222 19 6 -0.001358355 -0.000001405 0.000751086 20 1 -0.000048681 0.000000358 0.000044183 21 1 -0.000113626 0.000000319 0.000077477 22 8 -0.001155414 -0.000635911 0.001187856 23 8 -0.001147092 0.000628558 0.001177000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015278203 RMS 0.005054776 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 = 0.000010554 at pt 45 Maximum DWI gradient std dev = 0.010363985 at pt 47 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 0.77320 # 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 2.118235 -0.770631 -0.577335 2 6 0 1.082291 -1.375946 0.334237 3 6 0 1.081265 1.375841 0.334927 4 6 0 2.118171 0.771724 -0.576346 5 1 0 3.105498 -1.131264 -0.209826 6 1 0 2.033622 -1.156696 -1.609318 7 1 0 3.105000 1.131951 -0.207248 8 1 0 2.034666 1.159103 -1.607917 9 6 0 0.642561 -0.721146 1.440985 10 1 0 0.135845 -1.240571 2.249477 11 6 0 0.641907 0.720174 1.441323 12 1 0 0.134575 1.238778 2.249949 13 1 0 0.896095 2.439935 0.197219 14 1 0 0.897867 -2.440107 0.196058 15 6 0 -0.637459 0.680815 -1.009692 16 1 0 -0.212381 1.436804 -1.637340 17 6 0 -0.637391 -0.680556 -1.009927 18 1 0 -0.212089 -1.436353 -1.637643 19 6 0 -2.370621 -0.000196 0.326346 20 1 0 -2.201433 -0.000345 1.410917 21 1 0 -3.416224 -0.000257 -0.005506 22 8 0 -1.713486 -1.166019 -0.245181 23 8 0 -1.713720 1.165898 -0.244866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506834 0.000000 3 C 2.552424 2.751787 0.000000 4 C 1.542356 2.552390 1.506834 0.000000 5 H 1.113465 2.109322 3.268003 2.174974 0.000000 6 H 1.105077 2.174973 3.331789 2.189288 1.762992 7 H 2.174969 3.267125 2.109251 1.113476 2.263216 8 H 2.189282 3.332484 2.174992 1.105067 2.889138 9 C 2.500735 1.359049 2.411053 2.911307 2.993230 10 H 3.484476 2.140614 3.377118 3.995525 3.857324 11 C 2.911533 2.411078 1.359061 2.500601 3.496197 12 H 3.995768 3.377114 2.140634 3.484356 4.527026 13 H 3.521547 3.822877 1.088829 2.207895 4.219077 14 H 2.207846 1.088827 3.822875 3.521592 2.598354 15 C 3.144436 2.998991 2.290213 2.790977 4.234753 16 H 3.380555 3.670811 2.359465 2.645660 4.431827 17 C 2.790829 2.290775 2.998530 3.144874 3.853896 18 H 2.645345 2.359530 3.670454 3.381134 3.624655 19 C 4.643279 3.716901 3.716056 4.643272 5.617354 20 H 4.817263 3.719457 3.718568 4.817083 5.662976 21 H 5.617001 4.716416 4.715607 5.617058 6.622218 22 O 3.866361 2.862894 3.822069 4.306520 4.819238 23 O 4.306340 3.822827 2.862199 3.866348 5.338824 6 7 8 9 10 6 H 0.000000 7 H 2.889906 0.000000 8 H 2.315799 1.763016 0.000000 9 C 3.380695 3.494888 3.843057 0.000000 10 H 4.301033 4.525510 4.923762 1.086380 0.000000 11 C 3.842645 2.992353 3.380872 1.441320 2.180305 12 H 4.923272 3.856508 4.301141 2.180316 2.479349 13 H 4.182499 2.598784 2.489054 3.406416 4.282040 14 H 2.489270 4.218256 4.183413 2.137720 2.497217 15 C 3.297070 3.854016 2.779727 3.099962 3.861593 16 H 3.430971 3.625344 2.264333 3.855354 4.732540 17 C 2.778541 4.234970 3.298761 2.765302 3.396354 18 H 2.263235 4.432302 3.432955 3.274125 3.907568 19 C 4.947893 5.616842 4.948929 3.292637 3.394014 20 H 5.328664 5.662048 5.329372 2.934069 2.775646 21 H 5.797446 6.621855 5.798623 4.368725 4.386402 22 O 3.987703 5.338531 4.616479 2.931215 3.106268 23 O 4.615057 4.818987 3.988528 3.457613 3.928578 11 12 13 14 15 11 C 0.000000 12 H 1.086375 0.000000 13 H 2.137752 2.497276 0.000000 14 H 3.406402 4.281971 4.880042 0.000000 15 C 2.765104 3.395971 2.627342 3.681197 0.000000 16 H 3.274375 3.907762 2.366557 4.429948 1.070585 17 C 3.099560 3.860902 3.680522 2.628201 1.361370 18 H 3.854860 4.731793 4.429491 2.366851 2.248924 19 C 3.292025 3.392833 4.079503 4.080828 2.291861 20 H 2.933369 2.774227 4.125858 4.127225 2.961308 21 H 4.368153 4.385255 4.959005 4.960330 3.032126 22 O 3.456861 3.927346 4.473089 2.938904 2.270045 23 O 2.931020 3.105738 2.937642 4.474156 1.406629 16 17 18 19 20 16 H 0.000000 17 C 2.248887 0.000000 18 H 2.873157 1.070578 0.000000 19 C 3.252542 2.291855 3.252546 0.000000 20 H 3.913259 2.961317 3.913224 1.097688 0.000000 21 H 3.872032 3.032091 3.872043 1.097001 1.866004 22 O 3.311512 1.406588 2.065484 1.455201 2.083158 23 O 2.065525 2.270064 3.311560 1.455189 2.083171 21 22 23 21 H 0.000000 22 O 2.077441 0.000000 23 O 2.077433 2.331916 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): 1.9292808 1.0658635 0.9816200 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 381.0966693281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000091 0.000000 0.000151 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157670310301E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=7.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.66D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.84D-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 0.000631825 -0.000098317 0.000980754 2 6 0.016160712 -0.006185216 0.012689329 3 6 0.016174441 0.006195145 0.012714643 4 6 0.000629658 0.000099023 0.000971010 5 1 0.000467841 0.000172264 -0.000805244 6 1 -0.000738938 0.000006006 0.000156812 7 1 0.000469396 -0.000170410 -0.000808535 8 1 -0.000741194 -0.000007650 0.000154702 9 6 0.000713512 -0.002772707 -0.000531516 10 1 -0.000907754 0.000226556 -0.000383526 11 6 0.000716221 0.002771980 -0.000524412 12 1 -0.000907580 -0.000227568 -0.000383490 13 1 0.001063843 0.000400899 0.000656542 14 1 0.001064540 -0.000400753 0.000655936 15 6 -0.015442047 -0.002477853 -0.015427075 16 1 0.000545364 0.000282545 0.000938947 17 6 -0.015436656 0.002475167 -0.015418005 18 1 0.000543543 -0.000282340 0.000937015 19 6 -0.001546666 -0.000001301 0.000848468 20 1 -0.000060857 0.000000328 0.000051205 21 1 -0.000136122 0.000000216 0.000096075 22 8 -0.001635113 -0.000638891 0.001219655 23 8 -0.001627967 0.000632876 0.001210712 ------------------------------------------------------------------- Cartesian Forces: Max 0.016174441 RMS 0.005288317 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 = 0.000006429 at pt 34 Maximum DWI gradient std dev = 0.007222843 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 1.03094 # 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 2.118980 -0.770724 -0.576393 2 6 0 1.096359 -1.381226 0.345257 3 6 0 1.095345 1.381130 0.345969 4 6 0 2.118915 0.771818 -0.575413 5 1 0 3.110837 -1.129586 -0.218660 6 1 0 2.025596 -1.156536 -1.607756 7 1 0 3.110358 1.130293 -0.216114 8 1 0 2.026618 1.158926 -1.606378 9 6 0 0.643177 -0.723410 1.440578 10 1 0 0.126652 -1.238449 2.245831 11 6 0 0.642525 0.722437 1.440923 12 1 0 0.125383 1.236645 2.246304 13 1 0 0.908307 2.444325 0.204916 14 1 0 0.910087 -2.444494 0.203749 15 6 0 -0.650949 0.678701 -1.023107 16 1 0 -0.207478 1.440439 -1.629698 17 6 0 -0.650876 -0.678445 -1.023334 18 1 0 -0.207204 -1.439984 -1.630018 19 6 0 -2.372008 -0.000197 0.327101 20 1 0 -2.202085 -0.000342 1.411486 21 1 0 -3.417730 -0.000256 -0.004423 22 8 0 -1.714691 -1.166426 -0.244405 23 8 0 -1.714921 1.166302 -0.244096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505957 0.000000 3 C 2.555201 2.762356 0.000000 4 C 1.542542 2.555162 1.505955 0.000000 5 H 1.113793 2.107000 3.268747 2.174056 0.000000 6 H 1.105117 2.174449 3.334989 2.189290 1.762970 7 H 2.174050 3.267883 2.106925 1.113804 2.259881 8 H 2.189281 3.335661 2.174466 1.105107 2.887661 9 C 2.499681 1.355664 2.414894 2.911654 3.001233 10 H 3.486128 2.138434 3.377874 3.996211 3.871812 11 C 2.911874 2.414921 1.355672 2.499555 3.503822 12 H 3.996445 3.377872 2.138451 3.486018 4.537404 13 H 3.523168 3.832740 1.088698 2.207208 4.219407 14 H 2.207159 1.088697 3.832746 3.523212 2.598213 15 C 3.157989 3.028004 2.327513 2.807356 4.250656 16 H 3.378032 3.682694 2.367304 2.640205 4.428010 17 C 2.807201 2.328041 3.027561 3.158424 3.873180 18 H 2.639919 2.367370 3.682369 3.378623 3.619072 19 C 4.645319 3.733248 3.732420 4.645313 5.624497 20 H 4.818377 3.731410 3.730528 4.818199 5.670954 21 H 5.619247 4.733535 4.732742 5.619303 6.628988 22 O 3.868311 2.880250 3.838604 4.308467 4.825737 23 O 4.308281 3.839339 2.879569 3.868292 5.344126 6 7 8 9 10 6 H 0.000000 7 H 2.888419 0.000000 8 H 2.315462 1.762994 0.000000 9 C 3.375059 3.502546 3.839406 0.000000 10 H 4.296840 4.535925 4.919024 1.086506 0.000000 11 C 3.838993 3.000387 3.375245 1.445847 2.181530 12 H 4.918527 3.871032 4.296963 2.181541 2.475094 13 H 4.183338 2.598649 2.486696 3.410527 4.282422 14 H 2.486915 4.218600 4.184237 2.136146 2.497683 15 C 3.297545 3.873320 2.782119 3.116155 3.868602 16 H 3.425110 3.619731 2.251884 3.851292 4.723114 17 C 2.780940 4.250885 3.299219 2.783426 3.406698 18 H 2.250830 4.428506 3.427077 3.265760 3.895418 19 C 4.941631 5.624005 4.942653 3.294573 3.384980 20 H 5.322208 5.670051 5.322907 2.935846 2.766235 21 H 5.791154 6.628642 5.792313 4.370578 4.377146 22 O 3.981026 5.343858 4.610816 2.931719 3.097903 23 O 4.609405 4.825494 3.981831 3.459734 3.920963 11 12 13 14 15 11 C 0.000000 12 H 1.086501 0.000000 13 H 2.136177 2.497743 0.000000 14 H 3.410519 4.282357 4.888819 0.000000 15 C 2.783241 3.406324 2.656454 3.700859 0.000000 16 H 3.265998 3.895603 2.370354 4.438827 1.069983 17 C 3.115753 3.867903 3.700181 2.657305 1.357146 18 H 3.850815 4.722375 4.438378 2.370671 2.248127 19 C 3.293965 3.383797 4.092809 4.094136 2.290417 20 H 2.935146 2.764808 4.136030 4.137406 2.965530 21 H 4.370009 4.375996 4.973369 4.974700 3.025521 22 O 3.458988 3.919726 4.485480 2.953601 2.267690 23 O 2.931527 3.097379 2.952335 4.486544 1.405933 16 17 18 19 20 16 H 0.000000 17 C 2.248098 0.000000 18 H 2.880422 1.069978 0.000000 19 C 3.254179 2.290412 3.254178 0.000000 20 H 3.911919 2.965539 3.911888 1.097618 0.000000 21 H 3.875930 3.025491 3.875932 1.097015 1.866170 22 O 3.314584 1.405900 2.065737 1.455601 2.083094 23 O 2.065775 2.267706 3.314621 1.455592 2.083108 21 22 23 21 H 0.000000 22 O 2.077953 0.000000 23 O 2.077946 2.332728 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): 1.9215525 1.0609304 0.9777697 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 380.7202023198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000095 0.000000 0.000121 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191330273033E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=3.46D-08 Max=2.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.48D-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 0.001106822 -0.000136616 0.001201883 2 6 0.016110535 -0.005976750 0.012343196 3 6 0.016123520 0.005986188 0.012366765 4 6 0.001106286 0.000137939 0.001192548 5 1 0.000524242 0.000165318 -0.000912430 6 1 -0.000813059 0.000027592 0.000179809 7 1 0.000526011 -0.000163449 -0.000915548 8 1 -0.000815046 -0.000029135 0.000177633 9 6 0.000620545 -0.002160858 -0.000199150 10 1 -0.000835548 0.000204739 -0.000356815 11 6 0.000623411 0.002159071 -0.000192901 12 1 -0.000835414 -0.000205753 -0.000356830 13 1 0.001302273 0.000457295 0.000833644 14 1 0.001302867 -0.000456988 0.000832824 15 6 -0.015346966 -0.001760693 -0.015405351 16 1 0.000284655 0.000232165 0.000649369 17 6 -0.015341014 0.001757886 -0.015395473 18 1 0.000283201 -0.000232197 0.000647907 19 6 -0.001651967 -0.000001115 0.000898026 20 1 -0.000066395 0.000000298 0.000054854 21 1 -0.000152136 0.000000143 0.000113866 22 8 -0.002031486 -0.000575494 0.001124865 23 8 -0.002025335 0.000570414 0.001117308 ------------------------------------------------------------------- Cartesian Forces: Max 0.016123520 RMS 0.005233673 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 = 0.000003884 at pt 34 Maximum DWI gradient std dev = 0.005231318 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 1.28871 # 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 2.120141 -0.770842 -0.575255 2 6 0 1.110474 -1.386323 0.356051 3 6 0 1.109471 1.386235 0.356782 4 6 0 2.120076 0.771937 -0.574283 5 1 0 3.116771 -1.128039 -0.228585 6 1 0 2.016769 -1.156164 -1.605956 7 1 0 3.116312 1.128766 -0.226070 8 1 0 2.017771 1.158540 -1.604601 9 6 0 0.643721 -0.725175 1.440447 10 1 0 0.118200 -1.236521 2.242418 11 6 0 0.643072 0.724200 1.440796 12 1 0 0.116933 1.234707 2.242891 13 1 0 0.923042 2.449252 0.214467 14 1 0 0.924827 -2.449417 0.213290 15 6 0 -0.664443 0.677179 -1.036574 16 1 0 -0.205323 1.443338 -1.624776 17 6 0 -0.664365 -0.676925 -1.036792 18 1 0 -0.205064 -1.442883 -1.625108 19 6 0 -2.373498 -0.000198 0.327906 20 1 0 -2.202775 -0.000339 1.412089 21 1 0 -3.419412 -0.000254 -0.003125 22 8 0 -1.716160 -1.166786 -0.243705 23 8 0 -1.716386 1.166659 -0.243401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505183 0.000000 3 C 2.557954 2.772558 0.000000 4 C 1.542779 2.557910 1.505181 0.000000 5 H 1.114021 2.105645 3.270089 2.173205 0.000000 6 H 1.105216 2.173434 3.337563 2.189200 1.762937 7 H 2.173200 3.269240 2.105569 1.114032 2.256807 8 H 2.189188 3.338214 2.173449 1.105207 2.886116 9 C 2.498991 1.353104 2.418533 2.912062 3.010638 10 H 3.487679 2.136687 3.378918 3.996901 3.887036 11 C 2.912275 2.418563 1.353109 2.498873 3.512380 12 H 3.997126 3.378918 2.136702 3.487579 4.548603 13 H 3.525012 3.842761 1.088583 2.206446 4.219686 14 H 2.206399 1.088584 3.842774 3.525055 2.597289 15 C 3.172300 3.057413 2.364523 2.824223 4.267229 16 H 3.378146 3.696212 2.378764 2.638522 4.426923 17 C 2.824059 2.365018 3.056987 3.172732 3.892775 18 H 2.638259 2.378829 3.695917 3.378747 3.617180 19 C 4.647837 3.749693 3.748881 4.647833 5.632475 20 H 4.819835 3.743499 3.742623 4.819660 5.679885 21 H 5.622081 4.750796 4.750018 5.622138 6.636598 22 O 3.870904 2.897889 3.855216 4.310990 4.833110 23 O 4.310797 3.855930 2.897223 3.870882 5.350259 6 7 8 9 10 6 H 0.000000 7 H 2.886865 0.000000 8 H 2.314705 1.762960 0.000000 9 C 3.369210 3.511137 3.835194 0.000000 10 H 4.291969 4.547163 4.913679 1.086648 0.000000 11 C 3.834777 3.009823 3.369406 1.449375 2.182318 12 H 4.913172 3.886292 4.292107 2.182329 2.471228 13 H 4.184400 2.597728 2.484628 3.414386 4.283138 14 H 2.484853 4.218891 4.185285 2.134935 2.497825 15 C 3.297611 3.892937 2.783636 3.132654 3.876412 16 H 3.419863 3.617817 2.241353 3.849535 4.716090 17 C 2.782462 4.267471 3.299271 2.801808 3.417422 18 H 2.240338 4.427440 3.421814 3.260854 3.886496 19 C 4.934625 5.632004 4.935636 3.296506 3.376746 20 H 5.314986 5.679008 5.315677 2.937470 2.757629 21 H 5.784225 6.636271 5.785369 4.372467 4.368698 22 O 3.973738 5.350015 4.604500 2.932649 3.090397 23 O 4.603098 4.832878 3.974526 3.461861 3.914112 11 12 13 14 15 11 C 0.000000 12 H 1.086644 0.000000 13 H 2.134963 2.497886 0.000000 14 H 3.414382 4.283076 4.898669 0.000000 15 C 2.801637 3.417056 2.688020 3.723378 0.000000 16 H 3.261084 3.886673 2.380732 4.450761 1.069473 17 C 3.132249 3.875704 3.722699 2.688859 1.354105 18 H 3.849072 4.715356 4.450323 2.381065 2.247680 19 C 3.295902 3.375560 4.108510 4.109838 2.289436 20 H 2.936771 2.756195 4.147954 4.149337 2.970092 21 H 4.371901 4.367546 4.990424 4.991759 3.019403 22 O 3.461119 3.912871 4.500115 2.971330 2.266045 23 O 2.932461 3.089876 2.970062 4.501175 1.405453 16 17 18 19 20 16 H 0.000000 17 C 2.247657 0.000000 18 H 2.886221 1.069470 0.000000 19 C 3.255419 2.289432 3.255413 0.000000 20 H 3.911083 2.970100 3.911055 1.097542 0.000000 21 H 3.878670 3.019377 3.878666 1.097050 1.866290 22 O 3.317037 1.405426 2.065893 1.455940 2.083038 23 O 2.065929 2.266058 3.317065 1.455934 2.083051 21 22 23 21 H 0.000000 22 O 2.078400 0.000000 23 O 2.078393 2.333445 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): 1.9136531 1.0556853 0.9737404 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 380.3148919586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000100 0.000000 0.000092 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224188881476E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001520544 -0.000152976 0.001355459 2 6 0.015512700 -0.005464509 0.011686094 3 6 0.015524540 0.005472977 0.011707201 4 6 0.001521144 0.000154889 0.001346635 5 1 0.000546249 0.000142462 -0.000970941 6 1 -0.000849113 0.000047880 0.000199459 7 1 0.000548090 -0.000140590 -0.000973826 8 1 -0.000850865 -0.000049293 0.000197292 9 6 0.000549997 -0.001631072 0.000027457 10 1 -0.000731778 0.000176411 -0.000318725 11 6 0.000553128 0.001628544 0.000032759 12 1 -0.000731616 -0.000177354 -0.000318759 13 1 0.001477119 0.000481155 0.000967028 14 1 0.001477557 -0.000480702 0.000966030 15 6 -0.014781752 -0.001208130 -0.014803076 16 1 0.000036858 0.000177909 0.000360788 17 6 -0.014776169 0.001205363 -0.014793517 18 1 0.000035738 -0.000178079 0.000359711 19 6 -0.001695617 -0.000000883 0.000914684 20 1 -0.000064337 0.000000268 0.000055708 21 1 -0.000162851 0.000000091 0.000131175 22 8 -0.002332399 -0.000471747 0.000938915 23 8 -0.002327167 0.000467387 0.000932447 ------------------------------------------------------------------- Cartesian Forces: Max 0.015524540 RMS 0.005016341 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 = 0.000002343 at pt 34 Maximum DWI gradient std dev = 0.003922119 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 1.54648 # 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 2.121705 -0.770969 -0.573946 2 6 0 1.124576 -1.391123 0.366654 3 6 0 1.123584 1.391042 0.367405 4 6 0 2.121640 0.772066 -0.572982 5 1 0 3.123131 -1.126731 -0.239401 6 1 0 2.007275 -1.155585 -1.603901 7 1 0 3.122694 1.127479 -0.236916 8 1 0 2.008259 1.157946 -1.602571 9 6 0 0.644229 -0.726554 1.440505 10 1 0 0.110579 -1.234807 2.239268 11 6 0 0.643582 0.725576 1.440859 12 1 0 0.109313 1.232983 2.239740 13 1 0 0.940093 2.454556 0.225711 14 1 0 0.941883 -2.454717 0.224522 15 6 0 -0.677927 0.676080 -1.049981 16 1 0 -0.205737 1.445585 -1.622485 17 6 0 -0.677844 -0.675829 -1.050190 18 1 0 -0.205489 -1.445131 -1.622826 19 6 0 -2.375083 -0.000199 0.328758 20 1 0 -2.203435 -0.000336 1.412716 21 1 0 -3.421271 -0.000253 -0.001572 22 8 0 -1.717883 -1.167084 -0.243123 23 8 0 -1.718105 1.166954 -0.242823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504521 0.000000 3 C 2.560601 2.782165 0.000000 4 C 1.543036 2.560555 1.504518 0.000000 5 H 1.114155 2.105096 3.271939 2.172485 0.000000 6 H 1.105365 2.172032 3.339501 2.188999 1.762903 7 H 2.172481 3.271105 2.105020 1.114166 2.254212 8 H 2.188985 3.340134 2.172047 1.105356 2.884601 9 C 2.498583 1.351125 2.421887 2.912514 3.021123 10 H 3.489118 2.135253 3.380108 3.997582 3.902685 11 C 2.912719 2.421917 1.351129 2.498474 3.521715 12 H 3.997796 3.380110 2.135267 3.489027 4.560427 13 H 3.526992 3.852680 1.088489 2.205615 4.219906 14 H 2.205569 1.088490 3.852699 3.527034 2.595499 15 C 3.187240 3.086940 2.401165 2.841534 4.284298 16 H 3.380759 3.711242 2.393685 2.640411 4.428442 17 C 2.841361 2.401627 3.086530 3.187670 3.912557 18 H 2.640166 2.393747 3.710974 3.381371 3.618696 19 C 4.650813 3.766128 3.765331 4.650812 5.641121 20 H 4.821569 3.755555 3.754685 4.821398 5.689513 21 H 5.625495 4.768106 4.767342 5.625554 6.644901 22 O 3.874117 2.915749 3.871780 4.314053 4.841183 23 O 4.313853 3.872474 2.915097 3.874092 5.357105 6 7 8 9 10 6 H 0.000000 7 H 2.885340 0.000000 8 H 2.313532 1.762925 0.000000 9 C 3.363089 3.520507 3.830434 0.000000 10 H 4.286452 4.559026 4.907768 1.086796 0.000000 11 C 3.830011 3.020339 3.363294 1.452130 2.182809 12 H 4.907249 3.901976 4.286605 2.182819 2.467791 13 H 4.185627 2.595939 2.482899 3.417999 4.284146 14 H 2.483130 4.219122 4.186498 2.133954 2.497688 15 C 3.297292 3.912742 2.784447 3.149285 3.884892 16 H 3.415239 3.619315 2.232692 3.850004 4.711443 17 C 2.783276 4.284556 3.298940 2.820285 3.428498 18 H 2.231708 4.428981 3.417177 3.259198 3.880710 19 C 4.926982 5.640673 4.927983 3.298457 3.369395 20 H 5.307038 5.688664 5.307724 2.938937 2.749867 21 H 5.776795 6.644595 5.777925 4.374401 4.361129 22 O 3.965936 5.356887 4.597608 2.933980 3.083849 23 O 4.596214 4.840964 3.966710 3.464042 3.908109 11 12 13 14 15 11 C 0.000000 12 H 1.086792 0.000000 13 H 2.133981 2.497749 0.000000 14 H 3.418000 4.284088 4.909273 0.000000 15 C 2.820127 3.428141 2.721829 3.748337 0.000000 16 H 3.259421 3.880881 2.397244 4.465514 1.069047 17 C 3.148877 3.884176 3.747660 2.722655 1.351909 18 H 3.849553 4.710713 4.465087 2.397587 2.247417 19 C 3.297856 3.368207 4.126359 4.127685 2.288802 20 H 2.938239 2.748427 4.161399 4.162789 2.974826 21 H 4.373838 4.359975 5.009915 5.011249 3.013723 22 O 3.463304 3.906863 4.516738 2.991829 2.264902 23 O 2.933797 3.083332 2.990562 4.517792 1.405145 16 17 18 19 20 16 H 0.000000 17 C 2.247399 0.000000 18 H 2.890715 1.069045 0.000000 19 C 3.256332 2.288797 3.256324 0.000000 20 H 3.910745 2.974832 3.910720 1.097464 0.000000 21 H 3.880395 3.013701 3.880385 1.097099 1.866369 22 O 3.318925 1.405122 2.065968 1.456222 2.082994 23 O 2.066001 2.264914 3.318946 1.456218 2.083007 21 22 23 21 H 0.000000 22 O 2.078791 0.000000 23 O 2.078785 2.334038 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): 1.9057514 1.0501761 0.9695712 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 379.8883469819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000106 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255519767118E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-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 0.001848316 -0.000149799 0.001443392 2 6 0.014622895 -0.004800290 0.010880963 3 6 0.014633415 0.004807566 0.010899321 4 6 0.001849647 0.000152221 0.001435116 5 1 0.000541107 0.000111482 -0.000987195 6 1 -0.000852577 0.000064459 0.000215591 7 1 0.000542915 -0.000109635 -0.000989820 8 1 -0.000854113 -0.000065724 0.000213495 9 6 0.000506215 -0.001211870 0.000169662 10 1 -0.000617428 0.000146139 -0.000275744 11 6 0.000509628 0.001208859 0.000174034 12 1 -0.000617203 -0.000146973 -0.000275780 13 1 0.001586972 0.000476559 0.001053540 14 1 0.001587247 -0.000475992 0.001052417 15 6 -0.013968987 -0.000816796 -0.013865199 16 1 -0.000171197 0.000129865 0.000108051 17 6 -0.013964234 0.000814142 -0.013856628 18 1 -0.000172035 -0.000130103 0.000107293 19 6 -0.001693707 -0.000000644 0.000909665 20 1 -0.000055004 0.000000240 0.000054406 21 1 -0.000169331 0.000000057 0.000148060 22 8 -0.002548470 -0.000352231 0.000695476 23 8 -0.002544071 0.000348467 0.000689882 ------------------------------------------------------------------- Cartesian Forces: Max 0.014633415 RMS 0.004712588 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 = 0.000001395 at pt 34 Maximum DWI gradient std dev = 0.003065992 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.80427 # 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 2.123650 -0.771093 -0.572489 2 6 0 1.138637 -1.395549 0.377092 3 6 0 1.137654 1.395474 0.377860 4 6 0 2.123587 0.772193 -0.571533 5 1 0 3.129769 -1.125727 -0.250900 6 1 0 1.997270 -1.154818 -1.601579 7 1 0 3.129353 1.126497 -0.248444 8 1 0 1.998237 1.157165 -1.600274 9 6 0 0.644730 -0.727635 1.440698 10 1 0 0.103828 -1.233321 2.236403 11 6 0 0.644087 0.726654 1.441055 12 1 0 0.102566 1.231488 2.236876 13 1 0 0.959198 2.460072 0.238443 14 1 0 0.960990 -2.460226 0.237241 15 6 0 -0.691399 0.675279 -1.063241 16 1 0 -0.208470 1.447279 -1.622618 17 6 0 -0.691312 -0.675031 -1.063442 18 1 0 -0.208231 -1.446827 -1.622967 19 6 0 -2.376754 -0.000199 0.329654 20 1 0 -2.203991 -0.000333 1.413355 21 1 0 -3.423306 -0.000253 0.000281 22 8 0 -1.719854 -1.167313 -0.242697 23 8 0 -1.720074 1.167180 -0.242401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503961 0.000000 3 C 2.563077 2.791023 0.000000 4 C 1.543286 2.563029 1.503958 0.000000 5 H 1.114208 2.105180 3.274189 2.171936 0.000000 6 H 1.105551 2.170332 3.340824 2.188680 1.762877 7 H 2.171932 3.273371 2.105105 1.114218 2.252225 8 H 2.188664 3.341443 2.170347 1.105543 2.883188 9 C 2.498402 1.349559 2.424911 2.913001 3.032391 10 H 3.490445 2.134053 3.381353 3.998252 3.918491 11 C 2.913196 2.424941 1.349561 2.498301 3.531663 12 H 3.998454 3.381354 2.134067 3.490364 4.572685 13 H 3.529021 3.862284 1.088417 2.204723 4.220046 14 H 2.204680 1.088419 3.862306 3.529062 2.592831 15 C 3.202707 3.116396 2.437394 2.859251 4.301726 16 H 3.385666 3.727628 2.411773 2.645565 4.432360 17 C 2.859069 2.437827 3.116001 3.203137 3.932431 18 H 2.645334 2.411829 3.727384 3.386287 3.623247 19 C 4.654220 3.782489 3.781705 4.654223 5.650278 20 H 4.823497 3.767443 3.766580 4.823330 5.699583 21 H 5.629474 4.785411 4.784661 5.629535 6.653764 22 O 3.877921 2.933803 3.888229 4.317621 4.849808 23 O 4.317415 3.888904 2.933164 3.877896 5.364556 6 7 8 9 10 6 H 0.000000 7 H 2.883918 0.000000 8 H 2.311984 1.762898 0.000000 9 C 3.356679 3.530489 3.825175 0.000000 10 H 4.280349 4.571324 4.901357 1.086941 0.000000 11 C 3.824744 3.031638 3.356896 1.454289 2.183107 12 H 4.900825 3.917815 4.280516 2.183117 2.464809 13 H 4.186968 2.593271 2.481542 3.421371 4.285400 14 H 2.481779 4.219274 4.187823 2.133120 2.497333 15 C 3.296666 3.932638 2.784737 3.165931 3.893943 16 H 3.411252 3.623854 2.225808 3.852545 4.709055 17 C 2.783570 4.302000 3.298303 2.838748 3.439901 18 H 2.224851 4.432920 3.413179 3.260494 3.877848 19 C 4.918830 5.649854 4.919823 3.300446 3.362970 20 H 5.298420 5.698761 5.299102 2.940225 2.742936 21 H 5.769022 6.653478 5.770141 4.376391 4.354467 22 O 3.957743 5.364364 4.590252 2.935710 3.078330 23 O 4.588865 4.849601 3.958504 3.466329 3.903010 11 12 13 14 15 11 C 0.000000 12 H 1.086937 0.000000 13 H 2.133146 2.497392 0.000000 14 H 3.421374 4.285345 4.920299 0.000000 15 C 2.838602 3.439552 2.757596 3.775320 0.000000 16 H 3.260713 3.878015 2.419245 4.482780 1.068694 17 C 3.165520 3.893219 3.774647 2.758406 1.350310 18 H 3.852103 4.708328 4.482366 2.419593 2.247239 19 C 3.299849 3.361781 4.146062 4.147385 2.288416 20 H 2.939528 2.741491 4.176096 4.177490 2.979583 21 H 4.375832 4.353311 5.031527 5.032859 3.008444 22 O 3.465595 3.901761 4.535056 3.014779 2.264102 23 O 2.935531 3.077818 3.013516 4.536103 1.404961 16 17 18 19 20 16 H 0.000000 17 C 2.247224 0.000000 18 H 2.894107 1.068693 0.000000 19 C 3.256995 2.288412 3.256985 0.000000 20 H 3.910859 2.979587 3.910838 1.097385 0.000000 21 H 3.881278 3.008425 3.881265 1.097160 1.866416 22 O 3.320325 1.404942 2.065981 1.456453 2.082964 23 O 2.066011 2.264111 3.320341 1.456451 2.082976 21 22 23 21 H 0.000000 22 O 2.079138 0.000000 23 O 2.079133 2.334492 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): 1.8979681 1.0444413 0.9652899 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 379.4466371296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000114 0.000000 0.000049 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284943894118E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.62D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.24D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-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 0.002086431 -0.000132905 0.001474281 2 6 0.013597969 -0.004089374 0.010017857 3 6 0.013607141 0.004095432 0.010033474 4 6 0.002088176 0.000135721 0.001466561 5 1 0.000517123 0.000079289 -0.000969752 6 1 -0.000829461 0.000076093 0.000228021 7 1 0.000518832 -0.000077499 -0.000972109 8 1 -0.000830803 -0.000077203 0.000226038 9 6 0.000487921 -0.000893972 0.000255748 10 1 -0.000505416 0.000116840 -0.000232304 11 6 0.000491575 0.000890687 0.000259259 12 1 -0.000505111 -0.000117549 -0.000232322 13 1 0.001636975 0.000449477 0.001096247 14 1 0.001637100 -0.000448842 0.001095054 15 6 -0.013037691 -0.000550082 -0.012756433 16 1 -0.000331396 0.000091591 -0.000094139 17 6 -0.013033917 0.000547573 -0.012749163 18 1 -0.000332012 -0.000091851 -0.000094646 19 6 -0.001657985 -0.000000430 0.000890714 20 1 -0.000039524 0.000000213 0.000051489 21 1 -0.000172440 0.000000034 0.000164502 22 8 -0.002698577 -0.000236416 0.000423250 23 8 -0.002694911 0.000233175 0.000418375 ------------------------------------------------------------------- Cartesian Forces: Max 0.013607141 RMS 0.004369195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000800 at pt 34 Maximum DWI gradient std dev = 0.002548127 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 2.06207 # 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 2.125953 -0.771202 -0.570909 2 6 0 1.152647 -1.399559 0.387381 3 6 0 1.151673 1.399491 0.388163 4 6 0 2.125892 0.772304 -0.569962 5 1 0 3.136567 -1.125045 -0.262883 6 1 0 1.986917 -1.153893 -1.598984 7 1 0 3.136173 1.125837 -0.260455 8 1 0 1.987868 1.156228 -1.597704 9 6 0 0.645256 -0.728485 1.440994 10 1 0 0.097952 -1.232063 2.233838 11 6 0 0.644617 0.727501 1.441355 12 1 0 0.096693 1.230222 2.234310 13 1 0 0.980060 2.465638 0.252438 14 1 0 0.981853 -2.465785 0.251220 15 6 0 -0.704863 0.674690 -1.076292 16 1 0 -0.213245 1.448529 -1.624905 17 6 0 -0.704773 -0.674444 -1.076486 18 1 0 -0.213013 -1.448079 -1.625258 19 6 0 -2.378500 -0.000200 0.330595 20 1 0 -2.204361 -0.000331 1.413997 21 1 0 -3.425519 -0.000253 0.002482 22 8 0 -1.722078 -1.167471 -0.242461 23 8 0 -1.722295 1.167335 -0.242168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503488 0.000000 3 C 2.565335 2.799050 0.000000 4 C 1.543506 2.565288 1.503485 0.000000 5 H 1.114193 2.105740 3.276728 2.171565 0.000000 6 H 1.105767 2.168410 3.341579 2.188249 1.762864 7 H 2.171563 3.275927 2.105667 1.114203 2.250884 8 H 2.188232 3.342186 2.168426 1.105759 2.881920 9 C 2.498408 1.348290 2.427590 2.913519 3.044189 10 H 3.491674 2.133035 3.382590 3.998915 3.934241 11 C 2.913704 2.427620 1.348291 2.498315 3.542057 12 H 3.999105 3.382593 2.133048 3.491600 4.585203 13 H 3.531020 3.871401 1.088367 2.203781 4.220081 14 H 2.203741 1.088369 3.871427 3.531060 2.589339 15 C 3.218622 3.145662 2.473195 2.877338 4.319405 16 H 3.392632 3.745204 2.432663 2.653629 4.438426 17 C 2.877147 2.473602 3.145281 3.219054 3.952326 18 H 2.653408 2.432714 3.744982 3.393262 3.630441 19 C 4.658031 3.798741 3.797970 4.658038 5.659811 20 H 4.825527 3.779059 3.778201 4.825365 5.709853 21 H 5.634002 4.802688 4.801950 5.634066 6.663074 22 O 3.882299 2.952051 3.904539 4.321673 4.858873 23 O 4.321458 3.905198 2.951424 3.882272 5.372520 6 7 8 9 10 6 H 0.000000 7 H 2.882641 0.000000 8 H 2.310121 1.762885 0.000000 9 C 3.349998 3.540919 3.819481 0.000000 10 H 4.273736 4.583883 4.894531 1.087076 0.000000 11 C 3.819040 3.043465 3.350226 1.455986 2.183292 12 H 4.893985 3.933597 4.273915 2.183301 2.462285 13 H 4.188380 2.589778 2.480577 3.424498 4.286847 14 H 2.480820 4.219319 4.189220 2.132385 2.496823 15 C 3.295846 3.952554 2.784700 3.182522 3.903482 16 H 3.407929 3.631041 2.220603 3.856961 4.708748 17 C 2.783535 4.319697 3.297475 2.857132 3.451601 18 H 2.219668 4.439007 3.409846 3.264405 3.877626 19 C 4.910311 5.659411 4.911297 3.302497 3.357474 20 H 5.289194 5.709059 5.289874 2.941302 2.736777 21 H 5.761080 6.662809 5.762188 4.378453 4.348695 22 O 3.949301 5.372354 4.582571 2.937856 3.073879 23 O 4.581190 4.858680 3.950052 3.468785 3.898848 11 12 13 14 15 11 C 0.000000 12 H 1.087072 0.000000 13 H 2.132409 2.496880 0.000000 14 H 3.424503 4.286796 4.931424 0.000000 15 C 2.856997 3.451259 2.794993 3.803929 0.000000 16 H 3.264622 3.877790 2.445998 4.502216 1.068406 17 C 3.182110 3.902751 3.803264 2.795785 1.349133 18 H 3.856526 4.708023 4.501816 2.446345 2.247093 19 C 3.301904 3.356285 4.167301 4.168619 2.288202 20 H 2.940606 2.735329 4.191750 4.193146 2.984240 21 H 4.377898 4.347540 5.054921 5.056249 3.003543 22 O 3.468054 3.897596 4.554773 3.039833 2.263527 23 O 2.937682 3.073372 3.038577 4.555811 1.404859 16 17 18 19 20 16 H 0.000000 17 C 2.247081 0.000000 18 H 2.896608 1.068406 0.000000 19 C 3.257472 2.288198 3.257461 0.000000 20 H 3.911350 2.984242 3.911332 1.097308 0.000000 21 H 3.881502 3.003526 3.881486 1.097227 1.866441 22 O 3.321322 1.404843 2.065949 1.456642 2.082947 23 O 2.065977 2.263534 3.321334 1.456641 2.082959 21 22 23 21 H 0.000000 22 O 2.079449 0.000000 23 O 2.079445 2.334807 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): 1.8903838 1.0385098 0.9609137 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 378.9942952161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000123 0.000000 0.000036 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312286375471E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.45D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-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 0.002242536 -0.000108843 0.001460185 2 6 0.012530333 -0.003398348 0.009148764 3 6 0.012538230 0.003403275 0.009161821 4 6 0.002244453 0.000111917 0.001453018 5 1 0.000481728 0.000050620 -0.000927350 6 1 -0.000785939 0.000082473 0.000236640 7 1 0.000483294 -0.000048915 -0.000929450 8 1 -0.000787104 -0.000083433 0.000234802 9 6 0.000493214 -0.000657980 0.000307955 10 1 -0.000402963 0.000090324 -0.000191358 11 6 0.000497032 0.000654583 0.000310736 12 1 -0.000402579 -0.000090910 -0.000191357 13 1 0.001635637 0.000406487 0.001101464 14 1 0.001635638 -0.000405820 0.001100256 15 6 -0.012062534 -0.000371135 -0.011584828 16 1 -0.000445608 0.000063148 -0.000243847 17 6 -0.012059742 0.000368772 -0.011578945 18 1 -0.000446050 -0.000063408 -0.000244166 19 6 -0.001597334 -0.000000252 0.000863135 20 1 -0.000019448 0.000000187 0.000047410 21 1 -0.000172874 0.000000022 0.000180432 22 8 -0.002801473 -0.000136831 0.000144470 23 8 -0.002798448 0.000134067 0.000140212 ------------------------------------------------------------------- Cartesian Forces: Max 0.012538230 RMS 0.004014607 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 = 0.000000420 at pt 34 Maximum DWI gradient std dev = 0.002303240 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 2.31987 # 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 2.128590 -0.771288 -0.569229 2 6 0 1.166609 -1.403137 0.397532 3 6 0 1.165643 1.403074 0.398328 4 6 0 2.128532 0.772395 -0.568289 5 1 0 3.143442 -1.124669 -0.275169 6 1 0 1.976380 -1.152850 -1.596110 7 1 0 3.143070 1.125484 -0.272766 8 1 0 1.977317 1.155174 -1.594856 9 6 0 0.645840 -0.729158 1.441376 10 1 0 0.092922 -1.231027 2.231571 11 6 0 0.645206 0.728169 1.441740 12 1 0 0.091669 1.229178 2.232043 13 1 0 1.002372 2.471108 0.267466 14 1 0 1.004165 -2.471246 0.266231 15 6 0 -0.718324 0.674250 -1.089092 16 1 0 -0.219792 1.449431 -1.629046 17 6 0 -0.718230 -0.674006 -1.089280 18 1 0 -0.219566 -1.448985 -1.629403 19 6 0 -2.380315 -0.000200 0.331582 20 1 0 -2.204463 -0.000328 1.414632 21 1 0 -3.427913 -0.000252 0.005087 22 8 0 -1.724565 -1.167565 -0.242446 23 8 0 -1.724779 1.167427 -0.242156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503086 0.000000 3 C 2.567350 2.806211 0.000000 4 C 1.543683 2.567303 1.503083 0.000000 5 H 1.114125 2.106642 3.279446 2.171362 0.000000 6 H 1.106002 2.166329 3.341830 2.187723 1.762871 7 H 2.171360 3.278662 2.106571 1.114134 2.250154 8 H 2.187704 3.342426 2.166346 1.105995 2.880816 9 C 2.498571 1.347241 2.429929 2.914067 3.056300 10 H 3.492819 2.132164 3.383784 3.999578 3.949775 11 C 2.914241 2.429958 1.347241 2.498486 3.552741 12 H 3.999755 3.383786 2.132175 3.492753 4.597828 13 H 3.532925 3.879905 1.088338 2.202805 4.219981 14 H 2.202767 1.088340 3.879933 3.532963 2.585129 15 C 3.234927 3.174674 2.508573 2.895765 4.337259 16 H 3.401427 3.763811 2.455978 2.664246 4.446383 17 C 2.895566 2.508956 3.174307 3.235361 3.972202 18 H 2.664034 2.456023 3.763607 3.402066 3.639911 19 C 4.662217 3.814872 3.814113 4.662228 5.669609 20 H 4.827570 3.790315 3.789463 4.827413 5.720109 21 H 5.639065 4.819930 4.819203 5.639133 6.672747 22 O 3.887239 2.970513 3.920724 4.326196 4.868306 23 O 4.325974 3.921368 2.969898 3.887212 5.380927 6 7 8 9 10 6 H 0.000000 7 H 2.881529 0.000000 8 H 2.308024 1.762891 0.000000 9 C 3.343078 3.551639 3.813429 0.000000 10 H 4.266693 4.596548 4.887376 1.087198 0.000000 11 C 3.812977 3.055604 3.343317 1.457327 2.183415 12 H 4.886814 3.949161 4.266885 2.183424 2.460205 13 H 4.189830 2.585564 2.480009 3.427372 4.288428 14 H 2.480259 4.219230 4.190655 2.131720 2.496210 15 C 3.294964 3.972451 2.784522 3.199025 3.913438 16 H 3.405309 3.640506 2.216990 3.863038 4.710309 17 C 2.783360 4.337569 3.296587 2.875405 3.463566 18 H 2.216074 4.446985 3.407217 3.270591 3.879726 19 C 4.901571 5.669232 4.902552 3.304639 3.352879 20 H 5.279425 5.719342 5.280103 2.942131 2.731297 21 H 5.753147 6.672503 5.754245 4.380604 4.343767 22 O 3.940764 5.380787 4.574720 2.940455 3.070512 23 O 4.573343 4.868127 3.941506 3.471477 3.895632 11 12 13 14 15 11 C 0.000000 12 H 1.087194 0.000000 13 H 2.131742 2.496264 0.000000 14 H 3.427379 4.288380 4.942354 0.000000 15 C 2.875279 3.463232 2.833680 3.833798 0.000000 16 H 3.270805 3.879888 2.476745 4.523478 1.068171 17 C 3.198612 3.912702 3.833142 2.834453 1.348256 18 H 3.862609 4.709585 4.523093 2.477088 2.246958 19 C 3.304050 3.351691 4.189755 4.191067 2.288103 20 H 2.941437 2.729848 4.208061 4.209459 2.988695 21 H 4.380053 4.342613 5.079753 5.081074 2.999009 22 O 3.470749 3.894378 4.575602 3.066643 2.263098 23 O 2.940286 3.070010 3.065396 4.576629 1.404805 16 17 18 19 20 16 H 0.000000 17 C 2.246948 0.000000 18 H 2.898416 1.068172 0.000000 19 C 3.257814 2.288098 3.257803 0.000000 20 H 3.912122 2.988696 3.912106 1.097233 0.000000 21 H 3.881238 2.998993 3.881220 1.097296 1.866453 22 O 3.321998 1.404791 2.065882 1.456797 2.082943 23 O 2.065908 2.263104 3.322008 1.456797 2.082954 21 22 23 21 H 0.000000 22 O 2.079732 0.000000 23 O 2.079728 2.334993 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): 1.8830474 1.0324016 0.9564506 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 378.5344858957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000134 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337494412572E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=3.59D-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 0.002329270 -0.000083216 0.001414179 2 6 0.011471895 -0.002765109 0.008303561 3 6 0.011478616 0.002769070 0.008314335 4 6 0.002331189 0.000086416 0.001407564 5 1 0.000440700 0.000027821 -0.000867787 6 1 -0.000727911 0.000084024 0.000241535 7 1 0.000442112 -0.000026227 -0.000869637 8 1 -0.000728921 -0.000084850 0.000239850 9 6 0.000520350 -0.000484652 0.000340991 10 1 -0.000313331 0.000067590 -0.000154644 11 6 0.000524248 0.000481286 0.000343155 12 1 -0.000312882 -0.000068065 -0.000154611 13 1 0.001592838 0.000353927 0.001076721 14 1 0.001592743 -0.000353279 0.001075536 15 6 -0.011087065 -0.000251478 -0.010418868 16 1 -0.000520198 0.000043000 -0.000346225 17 6 -0.011085086 0.000249268 -0.010414265 18 1 -0.000520524 -0.000043244 -0.000346416 19 6 -0.001518841 -0.000000117 0.000830671 20 1 0.000003556 0.000000165 0.000042562 21 1 -0.000171201 0.000000011 0.000195713 22 8 -0.002872034 -0.000059352 -0.000125098 23 8 -0.002869522 0.000057009 -0.000128820 ------------------------------------------------------------------- Cartesian Forces: Max 0.011478616 RMS 0.003665647 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002270427 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 2.57769 # 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 2.131542 -0.771350 -0.567464 2 6 0 1.180530 -1.406284 0.407556 3 6 0 1.179572 1.406225 0.408365 4 6 0 2.131486 0.772460 -0.566532 5 1 0 3.150338 -1.124558 -0.287593 6 1 0 1.965816 -1.151732 -1.592957 7 1 0 3.149988 1.125397 -0.285216 8 1 0 1.966739 1.154045 -1.591729 9 6 0 0.646520 -0.729691 1.441839 10 1 0 0.088697 -1.230196 2.229594 11 6 0 0.645891 0.728698 1.442205 12 1 0 0.087451 1.228341 2.230068 13 1 0 1.025827 2.476356 0.283307 14 1 0 1.027618 -2.476485 0.282055 15 6 0 -0.731787 0.673918 -1.101616 16 1 0 -0.227869 1.450072 -1.634753 17 6 0 -0.731692 -0.673677 -1.101799 18 1 0 -0.227646 -1.449629 -1.635113 19 6 0 -2.382189 -0.000200 0.332618 20 1 0 -2.204214 -0.000326 1.415250 21 1 0 -3.430491 -0.000252 0.008155 22 8 0 -1.727336 -1.167605 -0.242676 23 8 0 -1.727549 1.167465 -0.242390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502741 0.000000 3 C 2.569109 2.812510 0.000000 4 C 1.543810 2.569065 1.502739 0.000000 5 H 1.114015 2.107783 3.282246 2.171300 0.000000 6 H 1.106251 2.164146 3.341649 2.187124 1.762897 7 H 2.171300 3.281479 2.107714 1.114024 2.249956 8 H 2.187104 3.342237 2.164163 1.106244 2.879879 9 C 2.498865 1.346360 2.431944 2.914642 3.068543 10 H 3.493894 2.131414 3.384908 4.000243 3.964976 11 C 2.914803 2.431972 1.346360 2.498787 3.563568 12 H 4.000407 3.384910 2.131425 3.493834 4.610425 13 H 3.534687 3.887707 1.088328 2.201811 4.219722 14 H 2.201776 1.088330 3.887735 3.534723 2.580339 15 C 3.251580 3.203404 2.543543 2.914508 4.355232 16 H 3.411839 3.783303 2.481359 2.677090 4.455989 17 C 2.914303 2.543906 3.203049 3.252017 3.992040 18 H 2.676884 2.481398 3.783116 3.412485 3.651337 19 C 4.666754 3.830882 3.830133 4.666770 5.679587 20 H 4.829536 3.801138 3.800291 4.829385 5.730166 21 H 5.644656 4.837143 4.836427 5.644726 6.682727 22 O 3.892743 2.989223 3.936823 4.331195 4.878071 23 O 4.330965 3.937453 2.988619 3.892717 5.389730 6 7 8 9 10 6 H 0.000000 7 H 2.880584 0.000000 8 H 2.305777 1.762917 0.000000 9 C 3.335963 3.562501 3.807095 0.000000 10 H 4.259299 4.609185 4.879975 1.087305 0.000000 11 C 3.806630 3.067875 3.336213 1.458389 2.183509 12 H 4.879397 3.964389 4.259503 2.183518 2.458538 13 H 4.191297 2.580769 2.479835 3.429986 4.290079 14 H 2.480092 4.218981 4.192107 2.131109 2.495539 15 C 3.294158 3.992308 2.784381 3.215433 3.923749 16 H 3.403437 3.651928 2.214901 3.870574 4.713516 17 C 2.783222 4.355561 3.295774 2.893562 3.475764 18 H 2.214001 4.456612 3.405338 3.278736 3.883836 19 C 4.892751 5.679232 4.893728 3.306904 3.349133 20 H 5.269174 5.729425 5.269852 2.942680 2.726385 21 H 5.745398 6.682503 5.746488 4.382870 4.339613 22 O 3.932288 5.389616 4.566858 2.943562 3.068227 23 O 4.565485 4.877906 3.933022 3.474483 3.893358 11 12 13 14 15 11 C 0.000000 12 H 1.087301 0.000000 13 H 2.131128 2.495590 0.000000 14 H 3.429994 4.290035 4.952841 0.000000 15 C 2.893445 3.475436 2.873326 3.864594 0.000000 16 H 3.278950 3.883997 2.510770 4.546234 1.067981 17 C 3.215019 3.923010 3.863949 2.874080 1.347595 18 H 3.870150 4.712794 4.545865 2.511106 2.246826 19 C 3.306319 3.347948 4.213115 4.214419 2.288075 20 H 2.941989 2.724937 4.224738 4.226136 2.992868 21 H 4.382323 4.338462 5.105689 5.107003 2.994845 22 O 3.473758 3.892104 4.597284 3.094880 2.262764 23 O 2.943398 3.067732 3.093644 4.598299 1.404777 16 17 18 19 20 16 H 0.000000 17 C 2.246818 0.000000 18 H 2.899701 1.067982 0.000000 19 C 3.258057 2.288070 3.258046 0.000000 20 H 3.913070 2.992868 3.913057 1.097164 0.000000 21 H 3.880641 2.994831 3.880623 1.097366 1.866460 22 O 3.322426 1.404765 2.065790 1.456925 2.082948 23 O 2.065813 2.262768 3.322434 1.456925 2.082959 21 22 23 21 H 0.000000 22 O 2.079991 0.000000 23 O 2.079987 2.335070 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): 1.8759851 1.0261294 0.9519014 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 378.0692422012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000145 0.000000 0.000028 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360589540040E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.47D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-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 0.002360534 -0.000059950 0.001348649 2 6 0.010449981 -0.002208039 0.007498277 3 6 0.010455674 0.002211187 0.007507079 4 6 0.002362338 0.000063150 0.001342594 5 1 0.000398105 0.000011363 -0.000797471 6 1 -0.000660675 0.000081656 0.000242916 7 1 0.000399343 -0.000009895 -0.000799097 8 1 -0.000661541 -0.000082365 0.000241402 9 6 0.000567332 -0.000357913 0.000363810 10 1 -0.000237177 0.000048995 -0.000122863 11 6 0.000571205 0.000354677 0.000365513 12 1 -0.000236677 -0.000049370 -0.000122800 13 1 0.001518524 0.000297356 0.001029456 14 1 0.001518361 -0.000296731 0.001028332 15 6 -0.010136938 -0.000171143 -0.009299881 16 1 -0.000562865 0.000029158 -0.000409516 17 6 -0.010135648 0.000169074 -0.009296383 18 1 -0.000563105 -0.000029382 -0.000409621 19 6 -0.001428440 -0.000000023 0.000796005 20 1 0.000027924 0.000000146 0.000037229 21 1 -0.000167855 0.000000007 0.000210149 22 8 -0.002920238 -0.000004670 -0.000375278 23 8 -0.002918164 0.000002713 -0.000378499 ------------------------------------------------------------------- Cartesian Forces: Max 0.010455674 RMS 0.003331824 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 = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002386096 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 2.83551 # 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 2.134795 -0.771387 -0.565624 2 6 0 1.194417 -1.409016 0.417459 3 6 0 1.193467 1.408961 0.418279 4 6 0 2.134741 0.772501 -0.564700 5 1 0 3.157224 -1.124662 -0.300012 6 1 0 1.955370 -1.150579 -1.589526 7 1 0 3.156895 1.125525 -0.297658 8 1 0 1.956280 1.152882 -1.588322 9 6 0 0.647340 -0.730114 1.442384 10 1 0 0.085230 -1.229550 2.227894 11 6 0 0.646715 0.729116 1.442752 12 1 0 0.083993 1.227689 2.228368 13 1 0 1.050132 2.481284 0.299756 14 1 0 1.051920 -2.481403 0.298486 15 6 0 -0.745259 0.673665 -1.113850 16 1 0 -0.237263 1.450519 -1.641765 17 6 0 -0.745163 -0.673427 -1.114029 18 1 0 -0.237044 -1.450079 -1.642126 19 6 0 -2.384115 -0.000200 0.333706 20 1 0 -2.203534 -0.000324 1.415843 21 1 0 -3.433259 -0.000252 0.011751 22 8 0 -1.730419 -1.167602 -0.243178 23 8 0 -1.730629 1.167460 -0.242895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502442 0.000000 3 C 2.570618 2.817977 0.000000 4 C 1.543888 2.570576 1.502440 0.000000 5 H 1.113874 2.109084 3.285046 2.171350 0.000000 6 H 1.106506 2.161904 3.341111 2.186476 1.762944 7 H 2.171352 3.284297 2.109016 1.113883 2.250188 8 H 2.186456 3.341693 2.161923 1.106499 2.879100 9 C 2.499264 1.345612 2.433657 2.915235 3.080768 10 H 3.494906 2.130769 3.385947 4.000910 3.979756 11 C 2.915384 2.433683 1.345612 2.499193 3.574406 12 H 4.001060 3.385948 2.130778 3.494853 4.622879 13 H 3.536275 3.894753 1.088333 2.200818 4.219290 14 H 2.200786 1.088335 3.894781 3.536309 2.575122 15 C 3.268553 3.231843 2.578127 2.933554 4.373293 16 H 3.423683 3.803558 2.508485 2.691873 4.467035 17 C 2.933343 2.578472 3.231500 3.268993 4.011840 18 H 2.691673 2.508517 3.803386 3.424336 3.664454 19 C 4.671624 3.846774 3.846035 4.671644 5.689680 20 H 4.831340 3.811463 3.810621 4.831194 5.739863 21 H 5.650773 4.854338 4.853632 5.650846 6.692979 22 O 3.898825 3.008220 3.952886 4.336685 4.888162 23 O 4.336449 3.953504 3.007626 3.898800 5.398907 6 7 8 9 10 6 H 0.000000 7 H 2.879797 0.000000 8 H 2.303461 1.762963 0.000000 9 C 3.328695 3.573374 3.800549 0.000000 10 H 4.251629 4.621679 4.872403 1.087396 0.000000 11 C 3.800071 3.080125 3.328956 1.459230 2.183595 12 H 4.871809 3.979193 4.251845 2.183603 2.457239 13 H 4.192764 2.575546 2.480040 3.432334 4.291741 14 H 2.480303 4.218558 4.193559 2.130540 2.494843 15 C 3.293559 4.012126 2.784437 3.231758 3.934360 16 H 3.402363 3.665044 2.214289 3.879389 4.718160 17 C 2.783280 4.373642 3.295171 2.911619 3.488162 18 H 2.213402 4.467679 3.404258 3.288569 3.889672 19 C 4.883986 5.689347 4.884959 3.309329 3.346179 20 H 5.258499 5.739148 5.259177 2.942920 2.721923 21 H 5.738001 6.692775 5.739084 4.385282 4.336153 22 O 3.924026 5.398818 4.559145 2.947245 3.067020 23 O 4.557775 4.888011 3.924753 3.477886 3.892017 11 12 13 14 15 11 C 0.000000 12 H 1.087393 0.000000 13 H 2.130558 2.494889 0.000000 14 H 3.432342 4.291700 4.962687 0.000000 15 C 2.911509 3.487840 2.913623 3.896023 0.000000 16 H 3.288782 3.889832 2.547423 4.570183 1.067828 17 C 3.231344 3.933619 3.895391 2.914358 1.347092 18 H 3.878969 4.717439 4.569830 2.547750 2.246697 19 C 3.308749 3.344998 4.237094 4.238389 2.288091 20 H 2.942232 2.720476 4.241505 4.242902 2.996694 21 H 4.384739 4.335008 5.132422 5.133727 2.991067 22 O 3.477164 3.890765 4.619589 3.124241 2.262492 23 O 2.947087 3.066533 3.123017 4.620592 1.404760 16 17 18 19 20 16 H 0.000000 17 C 2.246690 0.000000 18 H 2.900598 1.067830 0.000000 19 C 3.258228 2.288086 3.258217 0.000000 20 H 3.914094 2.996693 3.914083 1.097101 0.000000 21 H 3.879851 2.991054 3.879832 1.097432 1.866467 22 O 3.322667 1.404749 2.065676 1.457031 2.082961 23 O 2.065697 2.262495 3.322673 1.457032 2.082971 21 22 23 21 H 0.000000 22 O 2.080230 0.000000 23 O 2.080227 2.335062 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): 1.8692069 1.0197002 0.9472611 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 377.5997118372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000157 0.000000 0.000031 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381639398585E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.72D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-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 0.002349367 -0.000041123 0.001274057 2 6 0.009477700 -0.001732880 0.006740337 3 6 0.009482496 0.001735388 0.006747485 4 6 0.002350985 0.000044213 0.001268570 5 1 0.000356556 0.000000524 -0.000721366 6 1 -0.000588639 0.000076517 0.000241111 7 1 0.000357630 0.000000806 -0.000722788 8 1 -0.000589384 -0.000077126 0.000239764 9 6 0.000631413 -0.000265343 0.000381673 10 1 -0.000173556 0.000034439 -0.000095941 11 6 0.000635178 0.000262331 0.000383031 12 1 -0.000173027 -0.000034733 -0.000095848 13 1 0.001421916 0.000241173 0.000966332 14 1 0.001421709 -0.000240603 0.000965291 15 6 -0.009227505 -0.000116823 -0.008251323 16 1 -0.000580963 0.000019785 -0.000442455 17 6 -0.009226748 0.000114899 -0.008248745 18 1 -0.000581147 -0.000019988 -0.000442507 19 6 -0.001331082 0.000000039 0.000760976 20 1 0.000052298 0.000000127 0.000031620 21 1 -0.000163153 0.000000004 0.000223477 22 8 -0.002951889 0.000029728 -0.000599991 23 8 -0.002950154 -0.000031355 -0.000602762 ------------------------------------------------------------------- Cartesian Forces: Max 0.009482496 RMS 0.003018145 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002591812 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.09333 # 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 2.138338 -0.771401 -0.563709 2 6 0 1.208274 -1.411356 0.427243 3 6 0 1.207330 1.411305 0.428072 4 6 0 2.138286 0.772520 -0.562794 5 1 0 3.164086 -1.124932 -0.312292 6 1 0 1.945177 -1.149425 -1.585819 7 1 0 3.163776 1.125818 -0.309962 8 1 0 1.946074 1.151719 -1.584640 9 6 0 0.648349 -0.730449 1.443017 10 1 0 0.082480 -1.229061 2.226455 11 6 0 0.647730 0.729447 1.443388 12 1 0 0.081253 1.227196 2.226932 13 1 0 1.075012 2.485819 0.316622 14 1 0 1.076797 -2.485928 0.315334 15 6 0 -0.758745 0.673470 -1.125788 16 1 0 -0.247797 1.450823 -1.649856 17 6 0 -0.758648 -0.673235 -1.125964 18 1 0 -0.247582 -1.450387 -1.650218 19 6 0 -2.386086 -0.000200 0.334853 20 1 0 -2.202346 -0.000322 1.416402 21 1 0 -3.436224 -0.000252 0.015943 22 8 0 -1.733845 -1.167568 -0.243974 23 8 0 -1.734053 1.167425 -0.243694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502181 0.000000 3 C 2.571889 2.822661 0.000000 4 C 1.543922 2.571850 1.502178 0.000000 5 H 1.113712 2.110487 3.287785 2.171483 0.000000 6 H 1.106762 2.159642 3.340287 2.185806 1.763012 7 H 2.171486 3.287053 2.110421 1.113720 2.250751 8 H 2.185785 3.340865 2.159662 1.106755 2.878465 9 C 2.499739 1.344971 2.435094 2.915837 3.092841 10 H 3.495858 2.130214 3.386887 4.001572 3.994043 11 C 2.915973 2.435118 1.344971 2.499676 3.585134 12 H 4.001708 3.386889 2.130222 3.495810 4.635086 13 H 3.537673 3.901021 1.088351 2.199845 4.218683 14 H 2.199815 1.088354 3.901047 3.537704 2.569631 15 C 3.285830 3.259995 2.612343 2.952891 4.391427 16 H 3.436807 3.824468 2.537074 2.708357 4.479346 17 C 2.952676 2.612672 3.259664 3.286274 4.031617 18 H 2.708161 2.537101 3.824309 3.437467 3.679055 19 C 4.676812 3.862553 3.861823 4.676837 5.699844 20 H 4.832902 3.821228 3.820390 4.832762 5.749063 21 H 5.657420 4.871523 4.870825 5.657497 6.703487 22 O 3.905506 3.027544 3.968973 4.342694 4.898593 23 O 4.342450 3.969579 3.026960 3.905482 5.408454 6 7 8 9 10 6 H 0.000000 7 H 2.879154 0.000000 8 H 2.301145 1.763030 0.000000 9 C 3.321318 3.584137 3.793858 0.000000 10 H 4.243751 4.633925 4.864725 1.087473 0.000000 11 C 3.793366 3.092222 3.321591 1.459897 2.183680 12 H 4.864115 3.993502 4.243977 2.183688 2.456257 13 H 4.194219 2.570048 2.480599 3.434412 4.293357 14 H 2.480868 4.217960 4.194999 2.130010 2.494146 15 C 3.293292 4.031919 2.784837 3.248025 3.945228 16 H 3.402136 3.679644 2.215127 3.889331 4.724051 17 C 2.783683 4.391795 3.294900 2.929603 3.500736 18 H 2.214253 4.480009 3.404025 3.299864 3.896989 19 C 4.875401 5.699533 4.876370 3.311961 3.343961 20 H 5.247449 5.748373 5.248128 2.942831 2.717797 21 H 5.731118 6.703301 5.732193 4.387876 4.333314 22 O 3.916130 5.408389 4.551734 2.951585 3.066894 23 O 4.550366 4.898455 3.916851 3.481775 3.891603 11 12 13 14 15 11 C 0.000000 12 H 1.087470 0.000000 13 H 2.130026 2.494188 0.000000 14 H 3.434420 4.293320 4.971747 0.000000 15 C 2.929500 3.500420 2.954289 3.927829 0.000000 16 H 3.300077 3.897149 2.586132 4.595055 1.067705 17 C 3.247612 3.944487 3.927210 2.955004 1.346705 18 H 3.888915 4.723333 4.594718 2.586449 2.246572 19 C 3.311385 3.342787 4.261434 4.262719 2.288130 20 H 2.942146 2.716354 4.258108 4.259503 3.000119 21 H 4.387338 4.332175 5.159670 5.160966 2.987698 22 O 3.481056 3.890353 4.642325 3.154457 2.262264 23 O 2.951433 3.066415 3.153246 4.643315 1.404745 16 17 18 19 20 16 H 0.000000 17 C 2.246565 0.000000 18 H 2.901211 1.067706 0.000000 19 C 3.258346 2.288125 3.258335 0.000000 20 H 3.915102 3.000117 3.915093 1.097046 0.000000 21 H 3.878991 2.987686 3.878972 1.097494 1.866477 22 O 3.322773 1.404735 2.065548 1.457123 2.082980 23 O 2.065567 2.262266 3.322777 1.457124 2.082990 21 22 23 21 H 0.000000 22 O 2.080451 0.000000 23 O 2.080448 2.334993 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): 1.8627123 1.0131169 0.9425210 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 377.1263841091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000170 0.000000 0.000039 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400740556643E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-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 0.002307042 -0.000027327 0.001198290 2 6 0.008560449 -0.001337757 0.006032188 3 6 0.008564480 0.001339766 0.006037975 4 6 0.002308438 0.000030224 0.001193378 5 1 0.000317573 -0.000005913 -0.000643153 6 1 -0.000515252 0.000069740 0.000236466 7 1 0.000318493 0.000007100 -0.000644391 8 1 -0.000515893 -0.000070265 0.000235282 9 6 0.000708985 -0.000197718 0.000397613 10 1 -0.000120760 0.000023476 -0.000073285 11 6 0.000712562 0.000194996 0.000398732 12 1 -0.000120221 -0.000023704 -0.000073166 13 1 0.001311022 0.000188580 0.000892918 14 1 0.001310790 -0.000188073 0.000891975 15 6 -0.008367964 -0.000079815 -0.007285244 16 1 -0.000580811 0.000013437 -0.000452886 17 6 -0.008367592 0.000078035 -0.007283379 18 1 -0.000580960 -0.000013620 -0.000452906 19 6 -0.001230838 0.000000072 0.000726663 20 1 0.000075573 0.000000111 0.000025851 21 1 -0.000157312 0.000000002 0.000235392 22 8 -0.002969641 0.000047941 -0.000795980 23 8 -0.002968162 -0.000049286 -0.000798333 ------------------------------------------------------------------- Cartesian Forces: Max 0.008564480 RMS 0.002726939 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 = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002844541 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.35116 # 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 2.142168 -0.771397 -0.561716 2 6 0 1.222095 -1.413336 0.436901 3 6 0 1.221158 1.413288 0.437739 4 6 0 2.142118 0.772521 -0.560808 5 1 0 3.170922 -1.125322 -0.324311 6 1 0 1.935363 -1.148297 -1.581843 7 1 0 3.170631 1.126231 -0.322003 8 1 0 1.936249 1.150583 -1.580688 9 6 0 0.649601 -0.730714 1.443750 10 1 0 0.080422 -1.228704 2.225272 11 6 0 0.648988 0.729708 1.444123 12 1 0 0.079205 1.226834 2.225751 13 1 0 1.100212 2.489913 0.333729 14 1 0 1.101993 -2.490012 0.332423 15 6 0 -0.772250 0.673319 -1.137430 16 1 0 -0.259324 1.451023 -1.658835 17 6 0 -0.772152 -0.673087 -1.137603 18 1 0 -0.259111 -1.450591 -1.659197 19 6 0 -2.388095 -0.000200 0.336064 20 1 0 -2.200578 -0.000319 1.416919 21 1 0 -3.439391 -0.000252 0.020801 22 8 0 -1.737648 -1.167516 -0.245085 23 8 0 -1.737855 1.167371 -0.244807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501950 0.000000 3 C 2.572940 2.826624 0.000000 4 C 1.543918 2.572904 1.501948 0.000000 5 H 1.113534 2.111948 3.290416 2.171676 0.000000 6 H 1.107015 2.157388 3.339239 2.185132 1.763099 7 H 2.171680 3.289700 2.111884 1.113542 2.251555 8 H 2.185112 3.339814 2.157410 1.107008 2.877958 9 C 2.500261 1.344421 2.436284 2.916432 3.104644 10 H 3.496746 2.129737 3.387724 4.002217 4.007774 11 C 2.916555 2.436305 1.344421 2.500204 3.595642 12 H 4.002339 3.387725 2.129744 3.496702 4.646953 13 H 3.538876 3.906514 1.088379 2.198910 4.217912 14 H 2.198883 1.088381 3.906539 3.538905 2.564010 15 C 3.303405 3.287865 2.646202 2.972520 4.409634 16 H 3.451085 3.845941 2.566881 2.726345 4.492783 17 C 2.972301 2.646516 3.287544 3.303853 4.051393 18 H 2.726153 2.566902 3.845795 3.451751 3.694976 19 C 4.682311 3.878220 3.877498 4.682341 5.710050 20 H 4.834150 3.830371 3.829537 4.834015 5.757649 21 H 5.664609 4.888701 4.888011 5.664689 6.714248 22 O 3.912817 3.047230 3.985138 4.349254 4.909390 23 O 4.349003 3.985734 3.046654 3.912794 5.418381 6 7 8 9 10 6 H 0.000000 7 H 2.878640 0.000000 8 H 2.298881 1.763117 0.000000 9 C 3.313876 3.594679 3.787079 0.000000 10 H 4.235729 4.645828 4.856998 1.087536 0.000000 11 C 3.786573 3.104048 3.314159 1.460422 2.183767 12 H 4.856371 4.007254 4.235965 2.183775 2.455538 13 H 4.195649 2.564420 2.481483 3.436224 4.294883 14 H 2.481757 4.217198 4.196416 2.129516 2.493469 15 C 3.293472 4.051711 2.785717 3.264270 3.956325 16 H 3.402800 3.695565 2.217411 3.900277 4.731031 17 C 2.784566 4.410021 3.295076 2.947556 3.513477 18 H 2.216547 4.493465 3.404684 3.312441 3.905589 19 C 4.867113 5.709758 4.868079 3.314848 3.342440 20 H 5.236070 5.756983 5.236751 2.942400 2.713913 21 H 5.724898 6.714080 5.725966 4.390697 4.331036 22 O 3.908747 5.418339 4.544770 2.956674 3.067864 23 O 4.543403 4.909265 3.909462 3.486244 3.892120 11 12 13 14 15 11 C 0.000000 12 H 1.087534 0.000000 13 H 2.129530 2.493506 0.000000 14 H 3.436232 4.294850 4.979926 0.000000 15 C 2.947458 3.513167 2.995068 3.959788 0.000000 16 H 3.312654 3.905749 2.626394 4.620612 1.067605 17 C 3.263860 3.955586 3.959183 2.995765 1.346406 18 H 3.899864 4.730316 4.620291 2.626700 2.246452 19 C 3.314278 3.341273 4.285902 4.287178 2.288180 20 H 2.941719 2.712477 4.274316 4.275708 3.003100 21 H 4.390163 4.329904 5.187180 5.188466 2.984768 22 O 3.485529 3.890874 4.665325 3.185290 2.262067 23 O 2.956527 3.067394 3.184093 4.666303 1.404726 16 17 18 19 20 16 H 0.000000 17 C 2.246446 0.000000 18 H 2.901614 1.067606 0.000000 19 C 3.258426 2.288175 3.258416 0.000000 20 H 3.916009 3.003098 3.916002 1.097000 0.000000 21 H 3.878170 2.984757 3.878151 1.097549 1.866494 22 O 3.322781 1.404717 2.065410 1.457203 2.083004 23 O 2.065427 2.262068 3.322785 1.457205 2.083014 21 22 23 21 H 0.000000 22 O 2.080656 0.000000 23 O 2.080653 2.334886 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): 1.8564940 1.0063801 0.9376705 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 376.6492837706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000182 0.000000 0.000050 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.418007607071E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-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 0.002242750 -0.000018126 0.001126432 2 6 0.007699847 -0.001016439 0.005373706 3 6 0.007703231 0.001018066 0.005378392 4 6 0.002243917 0.000020769 0.001122091 5 1 0.000281999 -0.000009225 -0.000565461 6 1 -0.000443047 0.000062275 0.000229328 7 1 0.000282777 0.000010270 -0.000566534 8 1 -0.000443602 -0.000062729 0.000228300 9 6 0.000795645 -0.000148268 0.000413500 10 1 -0.000076867 0.000015550 -0.000054085 11 6 0.000798973 0.000145878 0.000414461 12 1 -0.000076338 -0.000015725 -0.000053944 13 1 0.001192442 0.000141642 0.000813669 14 1 0.001192199 -0.000141203 0.000812830 15 6 -0.007563684 -0.000054467 -0.006406565 16 1 -0.000567499 0.000009089 -0.000447215 17 6 -0.007563583 0.000052829 -0.006405232 18 1 -0.000567627 -0.000009255 -0.000447217 19 6 -0.001130936 0.000000086 0.000693450 20 1 0.000096878 0.000000096 0.000019964 21 1 -0.000150470 0.000000000 0.000245562 22 8 -0.002974147 0.000054400 -0.000961733 23 8 -0.002972857 -0.000055514 -0.000963698 ------------------------------------------------------------------- Cartesian Forces: Max 0.007703231 RMS 0.002458986 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003112730 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.60898 # 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 2.146285 -0.771379 -0.559632 2 6 0 1.235866 -1.414989 0.446421 3 6 0 1.234935 1.414943 0.447268 4 6 0 2.146237 0.772508 -0.558732 5 1 0 3.177738 -1.125796 -0.335948 6 1 0 1.926049 -1.147213 -1.577606 7 1 0 3.177464 1.126728 -0.333660 8 1 0 1.926924 1.149490 -1.576473 9 6 0 0.651157 -0.730923 1.444599 10 1 0 0.079048 -1.228450 2.224347 11 6 0 0.650550 0.729912 1.444973 12 1 0 0.077844 1.226577 2.224829 13 1 0 1.125493 2.493544 0.350908 14 1 0 1.127269 -2.493633 0.349583 15 6 0 -0.785776 0.673202 -1.148778 16 1 0 -0.271718 1.451146 -1.668540 17 6 0 -0.785678 -0.672972 -1.148948 18 1 0 -0.271508 -1.450717 -1.668902 19 6 0 -2.390140 -0.000200 0.337348 20 1 0 -2.198163 -0.000317 1.417383 21 1 0 -3.442767 -0.000252 0.026393 22 8 0 -1.741865 -1.167453 -0.246532 23 8 0 -1.742071 1.167307 -0.246257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501745 0.000000 3 C 2.573794 2.829932 0.000000 4 C 1.543887 2.573762 1.501743 0.000000 5 H 1.113346 2.113433 3.292911 2.171908 0.000000 6 H 1.107260 2.155167 3.338023 2.184471 1.763206 7 H 2.171913 3.292211 2.113371 1.113355 2.252525 8 H 2.184451 3.338595 2.155190 1.107254 2.877562 9 C 2.500798 1.343946 2.437254 2.917003 3.116069 10 H 3.497559 2.129329 3.388453 4.002828 4.020886 11 C 2.917112 2.437273 1.343946 2.500746 3.605830 12 H 4.002937 3.388453 2.129334 3.497520 4.658388 13 H 3.539890 3.911257 1.088413 2.198028 4.217001 14 H 2.198005 1.088414 3.911279 3.539917 2.558389 15 C 3.321278 3.315454 2.679704 2.992443 4.427925 16 H 3.466415 3.867893 2.597683 2.745675 4.507236 17 C 2.992221 2.680006 3.315143 3.321731 4.071201 18 H 2.745487 2.597700 3.867759 3.467088 3.712093 19 C 4.688117 3.893770 3.893055 4.688150 5.720276 20 H 4.835014 3.838830 3.838001 4.834884 5.765517 21 H 5.672351 4.905865 4.905182 5.672433 6.725268 22 O 3.920793 3.067302 4.001434 4.356405 4.920592 23 O 4.356147 4.002020 3.066735 3.920771 5.428709 6 7 8 9 10 6 H 0.000000 7 H 2.878237 0.000000 8 H 2.296703 1.763223 0.000000 9 C 3.306414 3.604900 3.780266 0.000000 10 H 4.227630 4.657300 4.849276 1.087588 0.000000 11 C 3.779746 3.115493 3.306708 1.460835 2.183855 12 H 4.848634 4.020384 4.227877 2.183861 2.455028 13 H 4.197042 2.558790 2.482654 3.437781 4.296284 14 H 2.482933 4.216294 4.197796 2.129059 2.492828 15 C 3.294207 4.071532 2.787206 3.280540 3.967640 16 H 3.404397 3.712682 2.221148 3.912130 4.738970 17 C 2.786057 4.428331 3.295809 2.965526 3.526390 18 H 2.220294 4.507938 3.406277 3.326155 3.915313 19 C 4.859236 5.720003 4.860199 3.318049 3.341595 20 H 5.224410 5.764873 5.225091 2.941624 2.710202 21 H 5.719486 6.725116 5.720548 4.393791 4.329279 22 O 3.902021 5.428689 4.538390 2.962607 3.069965 23 O 4.537025 4.920479 3.902732 3.491390 3.893585 11 12 13 14 15 11 C 0.000000 12 H 1.087586 0.000000 13 H 2.129072 2.492861 0.000000 14 H 3.437788 4.296255 4.987178 0.000000 15 C 2.965433 3.526086 3.035729 3.991700 0.000000 16 H 3.326368 3.915475 2.667763 4.646641 1.067523 17 C 3.280132 3.966904 3.991111 3.036408 1.346174 18 H 3.911720 4.738258 4.646336 2.668059 2.246337 19 C 3.317483 3.340435 4.310292 4.311557 2.288235 20 H 2.940946 2.708772 4.289919 4.291308 3.005603 21 H 4.393262 4.328155 5.214722 5.215998 2.982309 22 O 3.490678 3.892344 4.688451 3.216526 2.261894 23 O 2.962466 3.069506 3.215343 4.689416 1.404701 16 17 18 19 20 16 H 0.000000 17 C 2.246332 0.000000 18 H 2.901863 1.067525 0.000000 19 C 3.258481 2.288230 3.258472 0.000000 20 H 3.916741 3.005601 3.916736 1.096965 0.000000 21 H 3.877488 2.982299 3.877469 1.097596 1.866519 22 O 3.322725 1.404693 2.065267 1.457277 2.083033 23 O 2.065283 2.261895 3.322729 1.457278 2.083042 21 22 23 21 H 0.000000 22 O 2.080844 0.000000 23 O 2.080841 2.334760 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): 1.8505402 0.9994889 0.9326978 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 376.1681294740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000196 0.000000 0.000064 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433565892884E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-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 0.002163707 -0.000012578 0.001061057 2 6 0.006895950 -0.000760456 0.004763713 3 6 0.006898791 0.000761787 0.004767516 4 6 0.002164650 0.000014935 0.001057276 5 1 0.000250205 -0.000010487 -0.000490141 6 1 -0.000373799 0.000054795 0.000220009 7 1 0.000250855 0.000011396 -0.000491066 8 1 -0.000374278 -0.000055189 0.000219128 9 6 0.000886537 -0.000112070 0.000430532 10 1 -0.000040135 0.000010054 -0.000037521 11 6 0.000889572 0.000110035 0.000431391 12 1 -0.000039630 -0.000010186 -0.000037365 13 1 0.001071373 0.000101477 0.000732038 14 1 0.001071128 -0.000101104 0.000731303 15 6 -0.006817529 -0.000037062 -0.005615746 16 1 -0.000544976 0.000006061 -0.000430405 17 6 -0.006817603 0.000035563 -0.005614797 18 1 -0.000545091 -0.000006212 -0.000430399 19 6 -0.001033862 0.000000088 0.000661136 20 1 0.000115546 0.000000082 0.000013938 21 1 -0.000142702 -0.000000001 0.000253654 22 8 -0.002964933 0.000053172 -0.001096820 23 8 -0.002963775 -0.000054099 -0.001098430 ------------------------------------------------------------------- Cartesian Forces: Max 0.006898791 RMS 0.002214176 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003372938 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.86680 # 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 2.150693 -0.771352 -0.557442 2 6 0 1.249565 -1.416350 0.455785 3 6 0 1.248639 1.416308 0.456639 4 6 0 2.150647 0.772485 -0.556550 5 1 0 3.184547 -1.126325 -0.347082 6 1 0 1.917356 -1.146181 -1.573122 7 1 0 3.184290 1.127279 -0.344814 8 1 0 1.918220 1.148451 -1.572011 9 6 0 0.653077 -0.731085 1.445584 10 1 0 0.078372 -1.228276 2.223692 11 6 0 0.652476 0.730071 1.445960 12 1 0 0.077179 1.226400 2.224179 13 1 0 1.150631 2.496705 0.367994 14 1 0 1.152402 -2.496785 0.366652 15 6 0 -0.799326 0.673110 -1.159837 16 1 0 -0.284869 1.451212 -1.678830 17 6 0 -0.799228 -0.672883 -1.160006 18 1 0 -0.284661 -1.450787 -1.679192 19 6 0 -2.392216 -0.000200 0.338708 20 1 0 -2.195042 -0.000316 1.417784 21 1 0 -3.446355 -0.000252 0.032781 22 8 0 -1.746532 -1.167389 -0.248331 23 8 0 -1.746735 1.167242 -0.248058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501561 0.000000 3 C 2.574474 2.832658 0.000000 4 C 1.543837 2.574445 1.501558 0.000000 5 H 1.113153 2.114914 3.295252 2.172166 0.000000 6 H 1.107496 2.152998 3.336684 2.183832 1.763332 7 H 2.172172 3.294567 2.114854 1.113161 2.253605 8 H 2.183812 3.337254 2.153023 1.107490 2.877263 9 C 2.501318 1.343536 2.438033 2.917530 3.127012 10 H 3.498286 2.128982 3.389075 4.003388 4.033311 11 C 2.917627 2.438050 1.343536 2.501272 3.615603 12 H 4.003484 3.389076 2.128986 3.498251 4.669307 13 H 3.540727 3.915290 1.088449 2.197214 4.215981 14 H 2.197193 1.088450 3.915310 3.540751 2.552878 15 C 3.339456 3.342758 2.712840 3.012669 4.446322 16 H 3.482709 3.890242 2.629276 2.766211 4.522620 17 C 3.012444 2.713131 3.342458 3.339912 4.091078 18 H 2.766027 2.629289 3.890118 3.483387 3.730308 19 C 4.694229 3.909189 3.908481 4.694266 5.730510 20 H 4.835436 3.846546 3.845721 4.835311 5.772575 21 H 5.680661 4.923000 4.922323 5.680745 6.736556 22 O 3.929473 3.087775 4.017900 4.364185 4.932238 23 O 4.363922 4.018477 3.087216 3.929452 5.439466 6 7 8 9 10 6 H 0.000000 7 H 2.877930 0.000000 8 H 2.294632 1.763348 0.000000 9 C 3.298984 3.614703 3.773476 0.000000 10 H 4.219526 4.668254 4.841615 1.087629 0.000000 11 C 3.772943 3.126456 3.299288 1.461156 2.183938 12 H 4.840959 4.032826 4.219783 2.183945 2.454677 13 H 4.198383 2.553271 2.484070 3.439097 4.297539 14 H 2.484353 4.215281 4.199123 2.128642 2.492239 15 C 3.295601 4.091422 2.789425 3.296886 3.979183 16 H 3.406966 3.730897 2.226359 3.924809 4.747766 17 C 2.788280 4.446745 3.297201 2.983568 3.539500 18 H 2.225515 4.523341 3.408843 3.340891 3.926043 19 C 4.851884 5.730255 4.852845 3.321622 3.341428 20 H 5.212519 5.771953 5.213202 2.940507 2.706620 21 H 5.715022 6.736420 5.716078 4.397212 4.328029 22 O 3.896100 5.439468 4.532731 2.969483 3.073252 23 O 4.531367 4.932136 3.896807 3.497308 3.896033 11 12 13 14 15 11 C 0.000000 12 H 1.087627 0.000000 13 H 2.128653 2.492267 0.000000 14 H 3.439103 4.297512 4.993490 0.000000 15 C 2.983480 3.539203 3.076052 4.023387 0.000000 16 H 3.341103 3.926206 2.709834 4.672946 1.067456 17 C 3.296481 3.978451 4.022813 3.076713 1.345993 18 H 3.924403 4.747058 4.672657 2.710118 2.246229 19 C 3.321061 3.340278 4.334414 4.335670 2.288293 20 H 2.939833 2.705198 4.304730 4.306114 3.007600 21 H 4.396687 4.326915 5.242083 5.243349 2.980355 22 O 3.496600 3.894798 4.711580 3.247970 2.261743 23 O 2.969348 3.072803 3.246801 4.712532 1.404668 16 17 18 19 20 16 H 0.000000 17 C 2.246225 0.000000 18 H 2.901999 1.067458 0.000000 19 C 3.258522 2.288287 3.258514 0.000000 20 H 3.917233 3.007598 3.917229 1.096942 0.000000 21 H 3.877029 2.980345 3.877011 1.097634 1.866552 22 O 3.322628 1.404661 2.065126 1.457345 2.083066 23 O 2.065139 2.261742 3.322631 1.457347 2.083075 21 22 23 21 H 0.000000 22 O 2.081017 0.000000 23 O 2.081014 2.334631 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): 1.8448366 0.9924426 0.9275916 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 375.6824662556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000211 0.000000 0.000080 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447546408994E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002075304 -0.000009629 0.001002699 2 6 0.006148380 -0.000560438 0.004200812 3 6 0.006150770 0.000561546 0.004203913 4 6 0.002076050 0.000011689 0.000999458 5 1 0.000222304 -0.000010506 -0.000418492 6 1 -0.000308682 0.000047702 0.000208814 7 1 0.000222842 0.000011285 -0.000419285 8 1 -0.000309098 -0.000048042 0.000208068 9 6 0.000976709 -0.000085440 0.000449454 10 1 -0.000009189 0.000006405 -0.000022920 11 6 0.000979424 0.000083760 0.000450243 12 1 -0.000008720 -0.000006504 -0.000022754 13 1 0.000951749 0.000068460 0.000650659 14 1 0.000951509 -0.000068152 0.000650023 15 6 -0.006130562 -0.000025121 -0.004910373 16 1 -0.000516245 0.000003913 -0.000406208 17 6 -0.006130741 0.000023754 -0.004909697 18 1 -0.000516349 -0.000004051 -0.000406195 19 6 -0.000941494 0.000000081 0.000629086 20 1 0.000131078 0.000000071 0.000007720 21 1 -0.000134052 -0.000000002 0.000259347 22 8 -0.002941031 0.000047584 -0.001201541 23 8 -0.002939956 -0.000048366 -0.001202832 ------------------------------------------------------------------- Cartesian Forces: Max 0.006150770 RMS 0.001991873 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 = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003605245 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 4.12462 # 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 2.155400 -0.771318 -0.555130 2 6 0 1.263158 -1.417458 0.464964 3 6 0 1.262238 1.417417 0.465824 4 6 0 2.155356 0.772455 -0.554244 5 1 0 3.191366 -1.126887 -0.357590 6 1 0 1.909404 -1.145208 -1.568411 7 1 0 3.191125 1.127861 -0.355341 8 1 0 1.910258 1.147470 -1.567321 9 6 0 0.655423 -0.731211 1.446729 10 1 0 0.078421 -1.228159 2.223336 11 6 0 0.654828 0.730193 1.447106 12 1 0 0.077241 1.226280 2.223827 13 1 0 1.175408 2.499406 0.384824 14 1 0 1.177174 -2.499478 0.383466 15 6 0 -0.812901 0.673038 -1.170616 16 1 0 -0.298675 1.451237 -1.689579 17 6 0 -0.812804 -0.672814 -1.170784 18 1 0 -0.298470 -1.450815 -1.689941 19 6 0 -2.394321 -0.000199 0.340150 20 1 0 -2.191170 -0.000314 1.418106 21 1 0 -3.450154 -0.000252 0.040015 22 8 0 -1.751678 -1.167329 -0.250497 23 8 0 -1.751880 1.167180 -0.250227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501394 0.000000 3 C 2.575005 2.834875 0.000000 4 C 1.543774 2.574980 1.501391 0.000000 5 H 1.112958 2.116368 3.297428 2.172439 0.000000 6 H 1.107721 2.150899 3.335264 2.183222 1.763477 7 H 2.172446 3.296756 2.116309 1.112966 2.254749 8 H 2.183203 3.335831 2.150925 1.107715 2.877045 9 C 2.501795 1.343183 2.438647 2.917997 3.137377 10 H 3.498917 2.128687 3.389594 4.003882 4.044981 11 C 2.918082 2.438662 1.343182 2.501754 3.624872 12 H 4.003967 3.389594 2.128691 3.498885 4.679625 13 H 3.541403 3.918666 1.088485 2.196476 4.214886 14 H 2.196457 1.088487 3.918684 3.541425 2.547576 15 C 3.357946 3.369765 2.745585 3.033207 4.464851 16 H 3.499888 3.912900 2.661457 2.787830 4.538866 17 C 3.032980 2.745866 3.369474 3.358407 4.111064 18 H 2.787650 2.661468 3.912786 3.500572 3.749540 19 C 4.700650 3.924456 3.923755 4.700691 5.740746 20 H 4.835368 3.853461 3.852639 4.835248 5.778751 21 H 5.689550 4.940077 4.939406 5.689636 6.748125 22 O 3.938894 3.108647 4.034566 4.372636 4.944370 23 O 4.372366 4.035134 3.108095 3.938873 5.450684 6 7 8 9 10 6 H 0.000000 7 H 2.877706 0.000000 8 H 2.292678 1.763491 0.000000 9 C 3.291645 3.624002 3.766769 0.000000 10 H 4.211499 4.678604 4.834079 1.087662 0.000000 11 C 3.766223 3.136839 3.291959 1.461403 2.184015 12 H 4.833409 4.044511 4.211765 2.184021 2.454440 13 H 4.199654 2.547960 2.485680 3.440190 4.298634 14 H 2.485967 4.214193 4.200382 2.128267 2.491712 15 C 3.297757 4.111419 2.792499 3.313365 3.990980 16 H 3.410545 3.750129 2.233071 3.938249 4.757338 17 C 2.791358 4.465291 3.299354 3.001745 3.552850 18 H 2.232235 4.539604 3.412419 3.356552 3.937685 19 C 4.845172 5.740508 4.846131 3.325632 3.341964 20 H 5.200459 5.778148 5.201143 2.939068 2.703154 21 H 5.711639 6.748002 5.712688 4.401012 4.327295 22 O 3.891132 5.450706 4.527924 2.977400 3.077794 23 O 4.526560 4.944279 3.891835 3.504091 3.899508 11 12 13 14 15 11 C 0.000000 12 H 1.087660 0.000000 13 H 2.128277 2.491736 0.000000 14 H 3.440196 4.298611 4.998884 0.000000 15 C 3.001661 3.552559 3.115829 4.054679 0.000000 16 H 3.356765 3.937850 2.752222 4.699339 1.067401 17 C 3.312963 3.990253 4.054120 3.116473 1.345852 18 H 3.937847 4.756635 4.699066 2.752496 2.246127 19 C 3.325076 3.340824 4.358094 4.359339 2.288352 20 H 2.938399 2.701741 4.318578 4.319958 3.009071 21 H 4.400492 4.326190 5.269061 5.270317 2.978935 22 O 3.503387 3.898280 4.734598 3.279436 2.261609 23 O 2.977271 3.077355 3.278281 4.735536 1.404627 16 17 18 19 20 16 H 0.000000 17 C 2.246123 0.000000 18 H 2.902052 1.067403 0.000000 19 C 3.258558 2.288346 3.258550 0.000000 20 H 3.917428 3.009070 3.917425 1.096931 0.000000 21 H 3.876872 2.978924 3.876853 1.097663 1.866594 22 O 3.322509 1.404620 2.064988 1.457411 2.083102 23 O 2.065000 2.261608 3.322511 1.457412 2.083111 21 22 23 21 H 0.000000 22 O 2.081174 0.000000 23 O 2.081171 2.334510 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): 1.8393672 0.9852412 0.9223425 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 375.1917802484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000228 0.000000 0.000099 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460082052192E-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=1.18D-02 Max=1.04D-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=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.09D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.69D-09 Max=3.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001981481 -0.000008280 0.000950560 2 6 0.005456747 -0.000406980 0.003683768 3 6 0.005458765 0.000407915 0.003686310 4 6 0.001982065 0.000010054 0.000947829 5 1 0.000198210 -0.000009834 -0.000351451 6 1 -0.000248498 0.000041174 0.000196015 7 1 0.000198650 0.000010493 -0.000352129 8 1 -0.000248860 -0.000041465 0.000195393 9 6 0.001061442 -0.000065649 0.000470532 10 1 0.000016953 0.000004099 -0.000009815 11 6 0.001063829 0.000064304 0.000471271 12 1 0.000017375 -0.000004171 -0.000009647 13 1 0.000836473 0.000042457 0.000571521 14 1 0.000836243 -0.000042205 0.000570980 15 6 -0.005502434 -0.000016965 -0.004286138 16 1 -0.000483582 0.000002363 -0.000377447 17 6 -0.005502668 0.000015719 -0.004285644 18 1 -0.000483679 -0.000002489 -0.000377430 19 6 -0.000855216 0.000000071 0.000596402 20 1 0.000143116 0.000000060 0.000001248 21 1 -0.000124561 -0.000000002 0.000262348 22 8 -0.002901436 0.000040138 -0.001276734 23 8 -0.002900413 -0.000040805 -0.001277741 ------------------------------------------------------------------- Cartesian Forces: Max 0.005502668 RMS 0.001791099 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 = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003791069 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 4.38244 # 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 2.160414 -0.771282 -0.552678 2 6 0 1.276605 -1.418345 0.473925 3 6 0 1.275689 1.418307 0.474792 4 6 0 2.160370 0.772424 -0.551799 5 1 0 3.198217 -1.127462 -0.367352 6 1 0 1.902312 -1.144294 -1.563499 7 1 0 3.197990 1.128455 -0.365120 8 1 0 1.903156 1.146550 -1.562428 9 6 0 0.658254 -0.731306 1.448062 10 1 0 0.079233 -1.228081 2.223313 11 6 0 0.657665 0.730285 1.448442 12 1 0 0.078066 1.226199 2.223809 13 1 0 1.199616 2.501671 0.401238 14 1 0 1.201376 -2.501734 0.399864 15 6 0 -0.826500 0.672981 -1.181123 16 1 0 -0.313041 1.451232 -1.700671 17 6 0 -0.826403 -0.672761 -1.181290 18 1 0 -0.312839 -1.450814 -1.701032 19 6 0 -2.396455 -0.000199 0.341673 20 1 0 -2.186517 -0.000312 1.418330 21 1 0 -3.454158 -0.000252 0.048129 22 8 0 -1.757330 -1.167277 -0.253038 23 8 0 -1.757530 1.167127 -0.252769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501240 0.000000 3 C 2.575409 2.836652 0.000000 4 C 1.543706 2.575387 1.501238 0.000000 5 H 1.112765 2.117771 3.299433 2.172720 0.000000 6 H 1.107932 2.148886 3.333799 2.182645 1.763639 7 H 2.172728 3.298775 2.117713 1.112773 2.255919 8 H 2.182626 3.334364 2.148914 1.107926 2.876894 9 C 2.502208 1.342879 2.439123 2.918390 3.147075 10 H 3.499443 2.128440 3.390015 4.004297 4.055827 11 C 2.918465 2.439135 1.342878 2.502171 3.633557 12 H 4.004371 3.390015 2.128443 3.499415 4.689262 13 H 3.541936 3.921446 1.088519 2.195820 4.213756 14 H 2.195803 1.088520 3.921462 3.541955 2.542562 15 C 3.376757 3.396451 2.777906 3.054068 4.483544 16 H 3.517874 3.935773 2.694027 2.810418 4.555912 17 C 3.053839 2.778178 3.396169 3.377222 4.131200 18 H 2.810242 2.694035 3.935669 3.518563 3.769718 19 C 4.707386 3.939542 3.938848 4.707429 5.750982 20 H 4.834778 3.859525 3.858707 4.834662 5.783986 21 H 5.699024 4.957056 4.956391 5.699112 6.759980 22 O 3.949090 3.129900 4.051443 4.381789 4.957026 23 O 4.381513 4.052003 3.129354 3.949070 5.462389 6 7 8 9 10 6 H 0.000000 7 H 2.877549 0.000000 8 H 2.290844 1.763653 0.000000 9 C 3.284470 3.632713 3.760210 0.000000 10 H 4.203640 4.688272 4.826738 1.087688 0.000000 11 C 3.759652 3.146554 3.284792 1.461592 2.184080 12 H 4.826056 4.055372 4.203913 2.184086 2.454281 13 H 4.200838 2.542937 2.487430 3.441083 4.299565 14 H 2.487720 4.213069 4.201555 2.127937 2.491258 15 C 3.300775 4.131566 2.796548 3.330035 4.003071 16 H 3.415166 3.770308 2.241310 3.952393 4.767625 17 C 2.795409 4.484000 3.302370 3.020120 3.566494 18 H 2.240482 4.556667 3.417037 3.373057 3.950167 19 C 4.839218 5.750760 4.840174 3.330145 3.343246 20 H 5.188306 5.783402 5.188992 2.937339 2.699822 21 H 5.709461 6.759870 5.710505 4.405246 4.327106 22 O 3.887263 5.462431 4.524097 2.986447 3.083663 23 O 4.522734 4.956945 3.887962 3.511822 3.904063 11 12 13 14 15 11 C 0.000000 12 H 1.087686 0.000000 13 H 2.127946 2.491278 0.000000 14 H 3.441088 4.299546 5.003406 0.000000 15 C 3.020040 3.566210 3.154856 4.085415 0.000000 16 H 3.373269 3.950334 2.794561 4.725637 1.067354 17 C 3.329637 4.002350 4.084870 3.155484 1.345742 18 H 3.951995 4.766926 4.725378 2.794824 2.246032 19 C 3.329594 3.342116 4.381167 4.382402 2.288414 20 H 2.936674 2.698418 4.331315 4.332690 3.010005 21 H 4.404731 4.326011 5.295462 5.296709 2.978069 22 O 3.511123 3.902843 4.757393 3.310740 2.261491 23 O 2.986322 3.083235 3.309599 4.758319 1.404578 16 17 18 19 20 16 H 0.000000 17 C 2.246028 0.000000 18 H 2.902047 1.067356 0.000000 19 C 3.258594 2.288409 3.258586 0.000000 20 H 3.917277 3.010003 3.917276 1.096934 0.000000 21 H 3.877077 2.978059 3.877059 1.097681 1.866645 22 O 3.322379 1.404572 2.064857 1.457475 2.083142 23 O 2.064869 2.261490 3.322381 1.457476 2.083151 21 22 23 21 H 0.000000 22 O 2.081316 0.000000 23 O 2.081313 2.334405 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): 1.8341150 0.9778867 0.9169435 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 374.6956057431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000246 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471304713504E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=1.18D-02 Max=1.04D-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=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.07D-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 0.001884941 -0.000007731 0.000903101 2 6 0.004820703 -0.000291251 0.003211566 3 6 0.004822418 0.000292040 0.003213667 4 6 0.001885384 0.000009239 0.000900831 5 1 0.000177702 -0.000008836 -0.000289724 6 1 -0.000193786 0.000035251 0.000181904 7 1 0.000178059 0.000009388 -0.000290289 8 1 -0.000194088 -0.000035496 0.000181391 9 6 0.001136554 -0.000050652 0.000493499 10 1 0.000038926 0.000002718 0.000002046 11 6 0.001138609 0.000049615 0.000494191 12 1 0.000039302 -0.000002768 0.000002206 13 1 0.000727659 0.000022968 0.000496156 14 1 0.000727443 -0.000022761 0.000495696 15 6 -0.004931667 -0.000011441 -0.003737478 16 1 -0.000448737 0.000001225 -0.000346271 17 6 -0.004931931 0.000010306 -0.003737105 18 1 -0.000448825 -0.000001343 -0.000346253 19 6 -0.000776031 0.000000061 0.000562112 20 1 0.000151422 0.000000051 -0.000005510 21 1 -0.000114292 -0.000000003 0.000262411 22 8 -0.002845376 0.000032528 -0.001323701 23 8 -0.002844387 -0.000033108 -0.001324447 ------------------------------------------------------------------- Cartesian Forces: Max 0.004931931 RMS 0.001610625 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003914136 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 4.64024 # 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 2.165740 -0.771246 -0.550073 2 6 0 1.289856 -1.419046 0.482632 3 6 0 1.288945 1.419010 0.483504 4 6 0 2.165697 0.772391 -0.549200 5 1 0 3.205121 -1.128036 -0.376251 6 1 0 1.896194 -1.143441 -1.558422 7 1 0 3.204907 1.129048 -0.374035 8 1 0 1.897029 1.145690 -1.557368 9 6 0 0.661623 -0.731378 1.449616 10 1 0 0.080852 -1.228025 2.223666 11 6 0 0.661039 0.730355 1.449997 12 1 0 0.079696 1.226142 2.224167 13 1 0 1.223054 2.503531 0.417076 14 1 0 1.224808 -2.503587 0.415687 15 6 0 -0.840118 0.672936 -1.191367 16 1 0 -0.327870 1.451207 -1.711997 17 6 0 -0.840023 -0.672719 -1.191532 18 1 0 -0.327670 -1.450793 -1.712358 19 6 0 -2.398619 -0.000199 0.343270 20 1 0 -2.181079 -0.000311 1.418434 21 1 0 -3.458357 -0.000252 0.057130 22 8 0 -1.763505 -1.167235 -0.255956 23 8 0 -1.763702 1.167084 -0.255688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501098 0.000000 3 C 2.575708 2.838056 0.000000 4 C 1.543637 2.575689 1.501096 0.000000 5 H 1.112576 2.119104 3.301265 2.173002 0.000000 6 H 1.108129 2.146975 3.332322 2.182103 1.763818 7 H 2.173011 3.300618 2.119047 1.112584 2.257085 8 H 2.182085 3.332886 2.147005 1.108123 2.876799 9 C 2.502541 1.342617 2.439483 2.918703 3.156027 10 H 3.499862 2.128234 3.390346 4.004627 4.065787 11 C 2.918768 2.439494 1.342617 2.502510 3.641586 12 H 4.004690 3.390347 2.128236 3.499836 4.698149 13 H 3.542344 3.923694 1.088550 2.195248 4.212628 14 H 2.195233 1.088551 3.923708 3.542360 2.537901 15 C 3.395895 3.422785 2.809756 3.075256 4.502430 16 H 3.536587 3.958760 2.726784 2.833860 4.573700 17 C 3.075026 2.810020 3.422511 3.396364 4.151528 18 H 2.833687 2.726790 3.958665 3.537282 3.790774 19 C 4.714441 3.954416 3.953727 4.714487 5.761218 20 H 4.833652 3.864703 3.863888 4.833541 5.788247 21 H 5.709080 4.973888 4.973227 5.709169 6.772123 22 O 3.960085 3.151497 4.068528 4.391671 4.970236 23 O 4.391389 4.069079 3.150957 3.960065 5.474606 6 7 8 9 10 6 H 0.000000 7 H 2.877448 0.000000 8 H 2.289132 1.763831 0.000000 9 C 3.277537 3.640767 3.753874 0.000000 10 H 4.196047 4.697187 4.819672 1.087707 0.000000 11 C 3.753305 3.155521 3.277868 1.461733 2.184132 12 H 4.818979 4.065344 4.196329 2.184137 2.454168 13 H 4.201918 2.538268 2.489258 3.441800 4.300338 14 H 2.489550 4.211946 4.202624 2.127654 2.490880 15 C 3.304749 4.151903 2.801683 3.346956 4.015506 16 H 3.420854 3.791364 2.251094 3.967186 4.778575 17 C 2.800548 4.502902 3.306342 3.038757 3.580496 18 H 2.250274 4.574471 3.422723 3.390330 3.963433 19 C 4.834134 5.761010 4.835089 3.335222 3.345328 20 H 5.176154 5.787680 5.176841 2.935368 2.696666 21 H 5.708600 6.772025 5.709637 4.409966 4.327506 22 O 3.884634 5.474667 4.521372 2.996696 3.090933 23 O 4.520009 4.970164 3.885329 3.520571 3.909747 11 12 13 14 15 11 C 0.000000 12 H 1.087706 0.000000 13 H 2.127661 2.490897 0.000000 14 H 3.441804 4.300321 5.007119 0.000000 15 C 3.038680 3.580218 3.192937 4.115440 0.000000 16 H 3.390542 3.963603 2.836495 4.751657 1.067314 17 C 3.346562 4.014792 4.114909 3.193549 1.345656 18 H 3.966792 4.777882 4.751412 2.836748 2.245943 19 C 3.334676 3.344209 4.403480 4.404705 2.288481 20 H 2.934707 2.695273 4.342818 4.344187 3.010398 21 H 4.409455 4.326421 5.321101 5.322339 2.977768 22 O 3.519877 3.908536 4.779857 3.341699 2.261386 23 O 2.996576 3.090515 3.340571 4.780770 1.404522 16 17 18 19 20 16 H 0.000000 17 C 2.245940 0.000000 18 H 2.901999 1.067316 0.000000 19 C 3.258635 2.288476 3.258628 0.000000 20 H 3.916744 3.010397 3.916744 1.096951 0.000000 21 H 3.877692 2.977758 3.877674 1.097689 1.866706 22 O 3.322250 1.404517 2.064736 1.457538 2.083186 23 O 2.064746 2.261385 3.322251 1.457539 2.083194 21 22 23 21 H 0.000000 22 O 2.081441 0.000000 23 O 2.081439 2.334319 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): 1.8290633 0.9703846 0.9113918 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 374.1936213460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000267 0.000000 0.000142 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481342881886E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=1.18D-02 Max=1.04D-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=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001787329 -0.000007412 0.000858504 2 6 0.004240009 -0.000205365 0.002783447 3 6 0.004241470 0.000206046 0.002785189 4 6 0.001787687 0.000008687 0.000856667 5 1 0.000160456 -0.000007738 -0.000233818 6 1 -0.000144915 0.000029909 0.000166838 7 1 0.000160745 0.000008192 -0.000234287 8 1 -0.000145168 -0.000030110 0.000166423 9 6 0.001198547 -0.000039013 0.000517433 10 1 0.000057133 0.000001936 0.000012740 11 6 0.001200293 0.000038243 0.000518072 12 1 0.000057456 -0.000001970 0.000012891 13 1 0.000626785 0.000009240 0.000425705 14 1 0.000626584 -0.000009077 0.000425320 15 6 -0.004415839 -0.000007734 -0.003257995 16 1 -0.000413065 0.000000381 -0.000314321 17 6 -0.004416106 0.000006699 -0.003257712 18 1 -0.000413146 -0.000000489 -0.000314303 19 6 -0.000704652 0.000000047 0.000525340 20 1 0.000155895 0.000000042 -0.000012536 21 1 -0.000103374 -0.000000001 0.000259383 22 8 -0.002772549 0.000025806 -0.001344222 23 8 -0.002771573 -0.000026319 -0.001344760 ------------------------------------------------------------------- Cartesian Forces: Max 0.004416106 RMS 0.001449030 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003964145 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 4.89805 # 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 2.171383 -0.771211 -0.547307 2 6 0 1.302862 -1.419591 0.491045 3 6 0 1.301955 1.419557 0.491923 4 6 0 2.171341 0.772360 -0.546440 5 1 0 3.212099 -1.128597 -0.384182 6 1 0 1.891154 -1.142648 -1.553219 7 1 0 3.211897 1.129625 -0.381981 8 1 0 1.891980 1.144892 -1.552182 9 6 0 0.665572 -0.731432 1.451421 10 1 0 0.083315 -1.227981 2.224437 11 6 0 0.664994 0.730406 1.451804 12 1 0 0.082171 1.226097 2.224943 13 1 0 1.245538 2.505027 0.432189 14 1 0 1.247286 -2.505076 0.430785 15 6 0 -0.853750 0.672901 -1.201355 16 1 0 -0.343066 1.451167 -1.723457 17 6 0 -0.853655 -0.672687 -1.201519 18 1 0 -0.342869 -1.450757 -1.723818 19 6 0 -2.400818 -0.000199 0.344929 20 1 0 -2.174878 -0.000309 1.418391 21 1 0 -3.462734 -0.000252 0.066993 22 8 0 -1.770205 -1.167204 -0.259242 23 8 0 -1.770400 1.167051 -0.258975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500966 0.000000 3 C 2.575921 2.839148 0.000000 4 C 1.543571 2.575903 1.500964 0.000000 5 H 1.112396 2.120350 3.302922 2.173279 0.000000 6 H 1.108311 2.145181 3.330864 2.181597 1.764013 7 H 2.173288 3.302286 2.120294 1.112403 2.258223 8 H 2.181580 3.331427 2.145212 1.108305 2.876750 9 C 2.502791 1.342394 2.439748 2.918934 3.164170 10 H 3.500176 2.128064 3.390597 4.004869 4.074808 11 C 2.918991 2.439758 1.342394 2.502763 3.648901 12 H 4.004924 3.390597 2.128065 3.500153 4.706226 13 H 3.542646 3.925478 1.088576 2.194758 4.211537 14 H 2.194745 1.088576 3.925490 3.542659 2.533645 15 C 3.415358 3.448727 2.841083 3.096770 4.521537 16 H 3.555945 3.981752 2.759530 2.858040 4.592171 17 C 3.096539 2.841339 3.448462 3.415830 4.172080 18 H 2.857870 2.759533 3.981665 3.556645 3.812638 19 C 4.721818 3.969039 3.968356 4.721867 5.771457 20 H 4.832002 3.868980 3.868169 4.831894 5.791530 21 H 5.719704 4.990516 4.989859 5.719793 6.784549 22 O 3.971890 3.173385 4.085798 4.402292 4.984020 23 O 4.402005 4.086342 3.172850 3.971869 5.487346 6 7 8 9 10 6 H 0.000000 7 H 2.877393 0.000000 8 H 2.287541 1.764025 0.000000 9 C 3.270934 3.648104 3.747839 0.000000 10 H 4.188825 4.705290 4.812966 1.087722 0.000000 11 C 3.747261 3.163678 3.271273 1.461838 2.184168 12 H 4.812264 4.074377 4.189114 2.184173 2.454078 13 H 4.202880 2.534003 2.491101 3.442363 4.300961 14 H 2.491395 4.210860 4.203576 2.127417 2.490580 15 C 3.309762 4.172464 2.808005 3.364180 4.028336 16 H 3.427622 3.813228 2.262426 3.982579 4.790146 17 C 2.806872 4.522023 3.311355 3.057711 3.594919 18 H 2.261613 4.592958 3.429490 3.408303 3.977434 19 C 4.830029 5.771263 4.830981 3.340925 3.348271 20 H 5.164109 5.790979 5.164797 2.933222 2.693756 21 H 5.709139 6.784460 5.710170 4.415221 4.328550 22 O 3.883366 5.487425 4.519854 3.008201 3.099660 23 O 4.518490 4.983956 3.884058 3.530390 3.916602 11 12 13 14 15 11 C 0.000000 12 H 1.087721 0.000000 13 H 2.127423 2.490593 0.000000 14 H 3.442366 4.300947 5.010104 0.000000 15 C 3.057637 3.594648 3.229886 4.144607 0.000000 16 H 3.408514 3.977606 2.877689 4.777220 1.067280 17 C 3.363791 4.027629 4.144090 3.230483 1.345588 18 H 3.982190 4.789459 4.776990 2.877933 2.245861 19 C 3.340383 3.347162 4.424894 4.426109 2.288553 20 H 2.932564 2.692372 4.352993 4.354357 3.010259 21 H 4.414714 4.327475 5.345804 5.347034 2.978026 22 O 3.529702 3.915400 4.801881 3.372134 2.261294 23 O 3.008084 3.099251 3.371019 4.802782 1.404461 16 17 18 19 20 16 H 0.000000 17 C 2.245858 0.000000 18 H 2.901924 1.067282 0.000000 19 C 3.258685 2.288549 3.258679 0.000000 20 H 3.915805 3.010258 3.915806 1.096982 0.000000 21 H 3.878744 2.978017 3.878727 1.097685 1.866776 22 O 3.322125 1.404456 2.064625 1.457599 2.083232 23 O 2.064634 2.261293 3.322127 1.457601 2.083240 21 22 23 21 H 0.000000 22 O 2.081552 0.000000 23 O 2.081549 2.334255 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): 1.8241956 0.9627443 0.9056893 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 373.6857355415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000289 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490319549606E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.65D-08 Max=8.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-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 0.001689585 -0.000006965 0.000815160 2 6 0.003714181 -0.000142628 0.002398677 3 6 0.003715433 0.000143222 0.002400129 4 6 0.001689892 0.000008042 0.000813707 5 1 0.000146037 -0.000006673 -0.000184123 6 1 -0.000102127 0.000025104 0.000151188 7 1 0.000146270 0.000007041 -0.000184503 8 1 -0.000102332 -0.000025264 0.000150857 9 6 0.001244830 -0.000029702 0.000540854 10 1 0.000071831 0.000001514 0.000022227 11 6 0.001246287 0.000029158 0.000541431 12 1 0.000072103 -0.000001536 0.000022362 13 1 0.000534885 0.000000382 0.000361058 14 1 0.000534702 -0.000000253 0.000360738 15 6 -0.003951793 -0.000005292 -0.002840937 16 1 -0.000377626 -0.000000248 -0.000282841 17 6 -0.003952060 0.000004344 -0.002840716 18 1 -0.000377702 0.000000148 -0.000282823 19 6 -0.000641510 0.000000037 0.000485485 20 1 0.000156556 0.000000035 -0.000019724 21 1 -0.000092004 -0.000000001 0.000253196 22 8 -0.002683202 0.000020490 -0.001340522 23 8 -0.002682236 -0.000020953 -0.001340881 ------------------------------------------------------------------- Cartesian Forces: Max 0.003952060 RMS 0.001304731 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003942398 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 5.15585 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.177340 -0.771179 -0.544378 2 6 0 1.315572 -1.420006 0.499129 3 6 0 1.314669 1.419974 0.500012 4 6 0 2.177300 0.772331 -0.543515 5 1 0 3.219169 -1.129134 -0.391062 6 1 0 1.887272 -1.141917 -1.547938 7 1 0 3.218979 1.130177 -0.388875 8 1 0 1.888091 1.144155 -1.546915 9 6 0 0.670132 -0.731470 1.453507 10 1 0 0.086650 -1.227940 2.225666 11 6 0 0.669558 0.730442 1.453892 12 1 0 0.085517 1.226055 2.226178 13 1 0 1.266905 2.506203 0.446444 14 1 0 1.268647 -2.506245 0.445027 15 6 0 -0.867385 0.672873 -1.211095 16 1 0 -0.358535 1.451117 -1.734960 17 6 0 -0.867291 -0.672663 -1.211259 18 1 0 -0.358342 -1.450711 -1.735320 19 6 0 -2.403059 -0.000199 0.346630 20 1 0 -2.167973 -0.000308 1.418172 21 1 0 -3.467265 -0.000253 0.077655 22 8 0 -1.777423 -1.167182 -0.262879 23 8 0 -1.777615 1.167028 -0.262613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500843 0.000000 3 C 2.576064 2.839981 0.000000 4 C 1.543510 2.576048 1.500841 0.000000 5 H 1.112226 2.121493 3.304404 2.173546 0.000000 6 H 1.108476 2.143516 3.329453 2.181129 1.764221 7 H 2.173556 3.303778 2.121438 1.112233 2.259312 8 H 2.181112 3.330015 2.143548 1.108470 2.876736 9 C 2.502958 1.342204 2.439938 2.919087 3.171461 10 H 3.500394 2.127926 3.390777 4.005030 4.082856 11 C 2.919136 2.439946 1.342204 2.502934 3.655462 12 H 4.005077 3.390777 2.127926 3.500374 4.713453 13 H 3.542859 3.926864 1.088597 2.194345 4.210514 14 H 2.194334 1.088598 3.926874 3.542870 2.529826 15 C 3.435134 3.474235 2.871830 3.118599 4.540882 16 H 3.575856 4.004639 2.792075 2.882837 4.611261 17 C 3.118367 2.872079 3.473978 3.435610 4.192880 18 H 2.882671 2.792077 4.004561 3.576562 3.835235 19 C 4.729520 3.983381 3.982703 4.729572 5.781708 20 H 4.829864 3.872372 3.871565 4.829760 5.793866 21 H 5.730866 5.006882 5.006229 5.730956 6.797241 22 O 3.984496 3.195496 4.103220 4.413649 4.998381 23 O 4.413356 4.103755 3.194965 3.984475 5.500611 6 7 8 9 10 6 H 0.000000 7 H 2.877374 0.000000 8 H 2.286072 1.764232 0.000000 9 C 3.264747 3.654685 3.742182 0.000000 10 H 4.182073 4.712540 4.806703 1.087733 0.000000 11 C 3.741596 3.170982 3.265092 1.461913 2.184189 12 H 4.805992 4.082435 4.182369 2.184193 2.453996 13 H 4.203711 2.530177 2.492895 3.442796 4.301449 14 H 2.493191 4.209840 4.204399 2.127223 2.490353 15 C 3.315879 4.193273 2.815586 3.381751 4.041609 16 H 3.435469 3.835825 2.275283 3.998520 4.802301 17 C 2.814457 4.541381 3.317472 3.077028 3.609819 18 H 2.274477 4.612063 3.437337 3.426906 3.992125 19 C 4.826992 5.781525 4.827943 3.347303 3.352130 20 H 5.152290 5.793330 5.152979 2.930987 2.691181 21 H 5.711131 6.797160 5.712157 4.421052 4.330298 22 O 3.883556 5.500706 4.519626 3.020985 3.109874 23 O 4.518261 4.998325 3.884245 3.541303 3.924652 11 12 13 14 15 11 C 0.000000 12 H 1.087732 0.000000 13 H 2.127229 2.490363 0.000000 14 H 3.442799 4.301437 5.012449 0.000000 15 C 3.076957 3.609553 3.265536 4.172788 0.000000 16 H 3.427117 3.992298 2.917839 4.802164 1.067251 17 C 3.381366 4.040909 4.172284 3.266119 1.345536 18 H 3.998136 4.801620 4.801947 2.918074 2.245784 19 C 3.346766 3.351031 4.445296 4.446502 2.288631 20 H 2.930334 2.689806 4.361794 4.363152 3.009609 21 H 4.420549 4.329231 5.369422 5.370645 2.978818 22 O 3.540621 3.923459 4.823363 3.401876 2.261213 23 O 3.020870 3.109473 3.400773 4.824251 1.404395 16 17 18 19 20 16 H 0.000000 17 C 2.245781 0.000000 18 H 2.901828 1.067253 0.000000 19 C 3.258744 2.288627 3.258738 0.000000 20 H 3.914453 3.009609 3.914454 1.097027 0.000000 21 H 3.880238 2.978809 3.880221 1.097671 1.866855 22 O 3.322010 1.404391 2.064525 1.457659 2.083280 23 O 2.064534 2.261212 3.322012 1.457661 2.083288 21 22 23 21 H 0.000000 22 O 2.081647 0.000000 23 O 2.081644 2.334209 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): 1.8194968 0.9549799 0.8998428 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 373.1721388151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000312 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498350313778E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.33D-08 Max=8.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-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 0.001592072 -0.000006263 0.000771792 2 6 0.003242437 -0.000097539 0.002056424 3 6 0.003243509 0.000098062 0.002057637 4 6 0.001592364 0.000007174 0.000770681 5 1 0.000133940 -0.000005709 -0.000140865 6 1 -0.000065531 0.000020807 0.000135408 7 1 0.000134131 0.000006002 -0.000141165 8 1 -0.000065689 -0.000020927 0.000135149 9 6 0.001273764 -0.000022095 0.000561829 10 1 0.000083226 0.000001289 0.000030402 11 6 0.001274963 0.000021735 0.000562337 12 1 0.000083447 -0.000001302 0.000030519 13 1 0.000452589 -0.000004604 0.000302840 14 1 0.000452426 0.000004704 0.000302577 15 6 -0.003535861 -0.000003711 -0.002479442 16 1 -0.000343241 -0.000000713 -0.000252737 17 6 -0.003536127 0.000002839 -0.002479276 18 1 -0.000343312 0.000000620 -0.000252721 19 6 -0.000586778 0.000000024 0.000442316 20 1 0.000153579 0.000000028 -0.000026878 21 1 -0.000080466 0.000000002 0.000243920 22 8 -0.002578202 0.000016732 -0.001315258 23 8 -0.002577242 -0.000017156 -0.001315484 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536127 RMS 0.001176040 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003871286 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 5.41364 # 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 2.183602 -0.771149 -0.541290 2 6 0 1.327941 -1.420317 0.506855 3 6 0 1.327042 1.420287 0.507742 4 6 0 2.183563 0.772305 -0.540431 5 1 0 3.226347 -1.129639 -0.396840 6 1 0 1.884598 -1.141246 -1.542627 7 1 0 3.226167 1.130695 -0.394665 8 1 0 1.885411 1.143481 -1.541617 9 6 0 0.675313 -0.731497 1.455898 10 1 0 0.090867 -1.227898 2.227383 11 6 0 0.674744 0.730468 1.456285 12 1 0 0.089744 1.226013 2.227899 13 1 0 1.287032 2.507107 0.459737 14 1 0 1.288767 -2.507143 0.458308 15 6 0 -0.881008 0.672851 -1.220595 16 1 0 -0.374188 1.451060 -1.746425 17 6 0 -0.880915 -0.672644 -1.220758 18 1 0 -0.373998 -1.450659 -1.746785 19 6 0 -2.405354 -0.000199 0.348345 20 1 0 -2.160458 -0.000307 1.417745 21 1 0 -3.471926 -0.000252 0.089015 22 8 0 -1.785134 -1.167168 -0.266839 23 8 0 -1.785323 1.167013 -0.266574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500727 0.000000 3 C 2.576152 2.840604 0.000000 4 C 1.543455 2.576138 1.500725 0.000000 5 H 1.112069 2.122523 3.305715 2.173800 0.000000 6 H 1.108626 2.141991 3.328112 2.180700 1.764441 7 H 2.173811 3.305097 2.122469 1.112077 2.260336 8 H 2.180683 3.328673 2.142024 1.108620 2.876751 9 C 2.503052 1.342043 2.440067 2.919172 3.177881 10 H 3.500530 2.127814 3.390897 4.005120 4.089920 11 C 2.919214 2.440073 1.342042 2.503030 3.661250 12 H 4.005161 3.390898 2.127814 3.500512 4.719813 13 H 3.543001 3.927919 1.088615 2.194001 4.209583 14 H 2.193992 1.088615 3.927928 3.543010 2.526462 15 C 3.455203 3.499270 2.901947 3.140718 4.560472 16 H 3.596228 4.027321 2.824252 2.908130 4.630900 17 C 3.140485 2.902190 3.499021 3.455683 4.213940 18 H 2.907966 2.824253 4.027252 3.596940 3.858483 19 C 4.737545 3.997418 3.996745 4.737599 5.791977 20 H 4.827306 3.874930 3.874126 4.827205 5.795325 21 H 5.742522 5.022937 5.022286 5.742613 6.810171 22 O 3.997877 3.217751 4.120745 4.425716 5.013307 23 O 4.425416 4.121271 3.217224 3.997856 5.514383 6 7 8 9 10 6 H 0.000000 7 H 2.877384 0.000000 8 H 2.284727 1.764451 0.000000 9 C 3.259051 3.660491 3.736973 0.000000 10 H 4.175878 4.718920 4.800957 1.087742 0.000000 11 C 3.736380 3.177413 3.259403 1.461965 2.184194 12 H 4.800238 4.089508 4.176180 2.184198 2.453912 13 H 4.204405 2.526807 2.494584 3.443122 4.301819 14 H 2.494881 4.208913 4.205085 2.127071 2.490192 15 C 3.323135 4.214341 2.824468 3.399697 4.055359 16 H 3.444371 3.859073 2.289615 4.014957 4.815002 17 C 2.823340 4.560985 3.324728 3.096740 3.625237 18 H 2.288815 4.631717 3.446242 3.446074 4.007459 19 C 4.825086 5.791806 4.826036 3.354397 3.356955 20 H 5.140820 5.794802 5.141510 2.928770 2.689044 21 H 5.714584 6.810098 5.715605 4.427491 4.332808 22 O 3.885259 5.514494 4.520736 3.035034 3.121572 23 O 4.519368 5.013258 3.885946 3.553305 3.933892 11 12 13 14 15 11 C 0.000000 12 H 1.087740 0.000000 13 H 2.127076 2.490201 0.000000 14 H 3.443124 4.301809 5.014250 0.000000 15 C 3.096671 3.624977 3.299759 4.199881 0.000000 16 H 3.446282 4.007634 2.956694 4.826348 1.067227 17 C 3.399317 4.054666 4.199390 3.300329 1.345495 18 H 4.014577 4.814327 4.826144 2.956921 2.245713 19 C 3.353865 3.355865 4.464606 4.465803 2.288711 20 H 2.928120 2.687679 4.369221 4.370573 3.008483 21 H 4.426991 4.331748 5.391843 5.393058 2.980101 22 O 3.552630 3.932709 4.844214 3.430778 2.261142 23 O 3.034921 3.121178 3.429686 4.845091 1.404328 16 17 18 19 20 16 H 0.000000 17 C 2.245710 0.000000 18 H 2.901719 1.067228 0.000000 19 C 3.258811 2.288707 3.258805 0.000000 20 H 3.912697 3.008483 3.912699 1.097083 0.000000 21 H 3.882155 2.980093 3.882138 1.097646 1.866942 22 O 3.321906 1.404324 2.064439 1.457718 2.083329 23 O 2.064447 2.261141 3.321907 1.457720 2.083337 21 22 23 21 H 0.000000 22 O 2.081728 0.000000 23 O 2.081725 2.334180 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): 1.8149532 0.9471100 0.8938643 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 372.6533189916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000335 0.000000 0.000209 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505541696685E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.03D-08 Max=8.37D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-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 0.001494875 -0.000005313 0.000727584 2 6 0.002823397 -0.000065707 0.001755526 3 6 0.002824316 0.000066166 0.001756536 4 6 0.001495174 0.000006090 0.000726771 5 1 0.000123621 -0.000004867 -0.000104106 6 1 -0.000035089 0.000017007 0.000119964 7 1 0.000123781 0.000005094 -0.000104325 8 1 -0.000035195 -0.000017089 0.000119762 9 6 0.001284739 -0.000015838 0.000578306 10 1 0.000091509 0.000001164 0.000037145 11 6 0.001285697 0.000015626 0.000578740 12 1 0.000091689 -0.000001168 0.000037243 13 1 0.000380188 -0.000006731 0.000251436 14 1 0.000380043 0.000006812 0.000251216 15 6 -0.003164073 -0.000002709 -0.002166859 16 1 -0.000310519 -0.000001048 -0.000224625 17 6 -0.003164329 0.000001902 -0.002166721 18 1 -0.000310586 0.000000961 -0.000224613 19 6 -0.000540323 0.000000017 0.000396061 20 1 0.000147268 0.000000025 -0.000033717 21 1 -0.000069105 0.000000000 0.000231748 22 8 -0.002459016 0.000014427 -0.001271490 23 8 -0.002458062 -0.000014821 -0.001271584 ------------------------------------------------------------------- Cartesian Forces: Max 0.003164329 RMS 0.001061212 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003796160 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 5.67144 # 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 2.190152 -0.771123 -0.538056 2 6 0 1.339938 -1.420544 0.514203 3 6 0 1.339043 1.420517 0.515094 4 6 0 2.190114 0.772282 -0.537200 5 1 0 3.233640 -1.130107 -0.401503 6 1 0 1.883143 -1.140636 -1.537332 7 1 0 3.233469 1.131174 -0.399336 8 1 0 1.883952 1.142868 -1.536332 9 6 0 0.681113 -0.731514 1.458607 10 1 0 0.095955 -1.227852 2.229603 11 6 0 0.680547 0.730485 1.458996 12 1 0 0.094841 1.225967 2.230124 13 1 0 1.305844 2.507786 0.472004 14 1 0 1.307573 -2.507817 0.470564 15 6 0 -0.894605 0.672833 -1.229862 16 1 0 -0.389942 1.450998 -1.757786 17 6 0 -0.894514 -0.672629 -1.230025 18 1 0 -0.389756 -1.450602 -1.758145 19 6 0 -2.407718 -0.000199 0.350039 20 1 0 -2.152462 -0.000305 1.417082 21 1 0 -3.476688 -0.000252 0.100932 22 8 0 -1.793298 -1.167160 -0.271086 23 8 0 -1.793484 1.167003 -0.270821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500620 0.000000 3 C 2.576198 2.841061 0.000000 4 C 1.543405 2.576186 1.500618 0.000000 5 H 1.111927 2.123435 3.306860 2.174038 0.000000 6 H 1.108759 2.140611 3.326860 2.180309 1.764670 7 H 2.174049 3.306248 2.123381 1.111935 2.261282 8 H 2.180293 3.327421 2.140646 1.108754 2.876788 9 C 2.503084 1.341906 2.440149 2.919201 3.183438 10 H 3.500600 2.127727 3.390969 4.005152 4.096015 11 C 2.919238 2.440155 1.341906 2.503066 3.666270 12 H 4.005186 3.390969 2.127726 3.500583 4.725315 13 H 3.543087 3.928705 1.088629 2.193719 4.208761 14 H 2.193710 1.088629 3.928712 3.543094 2.523553 15 C 3.475533 3.523801 2.931397 3.163094 4.580303 16 H 3.616967 4.049713 2.855924 2.933799 4.651016 17 C 3.162860 2.931634 3.523560 3.476018 4.235255 18 H 2.933638 2.855925 4.049652 3.617685 3.882292 19 C 4.745887 4.011142 4.010474 4.745944 5.802278 20 H 4.824419 3.876742 3.875942 4.824321 5.796015 21 H 5.754617 5.038642 5.037994 5.754709 6.823306 22 O 4.011981 3.240070 4.138322 4.438448 5.028766 23 O 4.438142 4.138841 3.239547 4.011960 5.528632 6 7 8 9 10 6 H 0.000000 7 H 2.877418 0.000000 8 H 2.283505 1.764679 0.000000 9 C 3.253907 3.665526 3.732264 0.000000 10 H 4.170305 4.724438 4.795781 1.087748 0.000000 11 C 3.731663 3.182979 3.254264 1.461999 2.184186 12 H 4.795055 4.095611 4.170613 2.184190 2.453819 13 H 4.204960 2.523892 2.496121 3.443362 4.302090 14 H 2.496420 4.208094 4.205633 2.126954 2.490089 15 C 3.331530 4.235663 2.834649 3.418032 4.069608 16 H 3.454284 3.882883 2.305337 4.031836 4.828209 17 C 2.833521 4.580828 3.333126 3.116858 3.641198 18 H 2.304540 4.651847 3.456159 3.465738 4.023390 19 C 4.824340 5.802117 4.825291 3.362235 3.362778 20 H 5.129817 5.795504 5.130510 2.926694 2.687460 21 H 5.719455 6.823240 5.720474 4.434561 4.336130 22 O 3.888483 5.528759 4.523190 3.050301 3.134710 23 O 4.521818 5.028723 3.889169 3.566360 3.944292 11 12 13 14 15 11 C 0.000000 12 H 1.087747 0.000000 13 H 2.126958 2.490095 0.000000 14 H 3.443364 4.302082 5.015603 0.000000 15 C 3.116791 3.640942 3.332473 4.225822 0.000000 16 H 3.465945 4.023565 2.994070 4.849672 1.067206 17 C 3.417657 4.068921 4.225342 3.333031 1.345463 18 H 4.031462 4.827540 4.849480 2.994290 2.245647 19 C 3.361706 3.361697 4.482790 4.483979 2.288792 20 H 2.926047 2.686103 4.375337 4.376683 3.006930 21 H 4.434064 4.335077 5.413000 5.414209 2.981813 22 O 3.565691 3.943117 4.864370 3.458729 2.261078 23 O 3.050188 3.134322 3.457647 4.865235 1.404260 16 17 18 19 20 16 H 0.000000 17 C 2.245644 0.000000 18 H 2.901599 1.067208 0.000000 19 C 3.258883 2.288788 3.258877 0.000000 20 H 3.910568 3.006930 3.910570 1.097150 0.000000 21 H 3.884451 2.981805 3.884435 1.097611 1.867037 22 O 3.321812 1.404257 2.064368 1.457775 2.083377 23 O 2.064376 2.261077 3.321813 1.457776 2.083385 21 22 23 21 H 0.000000 22 O 2.081795 0.000000 23 O 2.081793 2.334163 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): 1.8105529 0.9391570 0.8877699 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 372.1300236150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000357 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511989810636E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.77D-08 Max=8.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.81D-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 0.001397986 -0.000004232 0.000682161 2 6 0.002455024 -0.000043670 0.001494333 3 6 0.002455805 0.000044084 0.001495176 4 6 0.001398329 0.000004897 0.000681617 5 1 0.000114561 -0.000004142 -0.000073705 6 1 -0.000010598 0.000013687 0.000105294 7 1 0.000114701 0.000004312 -0.000073854 8 1 -0.000010657 -0.000013733 0.000105141 9 6 0.001278044 -0.000010758 0.000588416 10 1 0.000096910 0.000001080 0.000042366 11 6 0.001278799 0.000010661 0.000588773 12 1 0.000097047 -0.000001079 0.000042444 13 1 0.000317597 -0.000006965 0.000206955 14 1 0.000317474 0.000007028 0.000206778 15 6 -0.002832269 -0.000002079 -0.001896844 16 1 -0.000279881 -0.000001275 -0.000198867 17 6 -0.002832531 0.000001331 -0.001896749 18 1 -0.000279945 0.000001195 -0.000198858 19 6 -0.000501730 0.000000007 0.000347353 20 1 0.000138090 0.000000018 -0.000039917 21 1 -0.000058315 0.000000003 0.000217041 22 8 -0.002327690 0.000013300 -0.001212521 23 8 -0.002326748 -0.000013671 -0.001212535 ------------------------------------------------------------------- Cartesian Forces: Max 0.002832531 RMS 0.000958520 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003776190 at pt 71 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 5.92924 # 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 2.196963 -0.771100 -0.534693 2 6 0 1.351548 -1.420707 0.521170 3 6 0 1.350657 1.420681 0.522065 4 6 0 2.196927 0.772261 -0.533839 5 1 0 3.241047 -1.130533 -0.405079 6 1 0 1.882872 -1.140086 -1.532093 7 1 0 3.240885 1.131610 -0.402918 8 1 0 1.883680 1.142318 -1.531102 9 6 0 0.687506 -0.731525 1.461638 10 1 0 0.101882 -1.227801 2.232326 11 6 0 0.686944 0.730495 1.462029 12 1 0 0.100775 1.225915 2.232851 13 1 0 1.323322 2.508286 0.483224 14 1 0 1.325045 -2.508313 0.481774 15 6 0 -0.908163 0.672819 -1.238905 16 1 0 -0.405729 1.450932 -1.768993 17 6 0 -0.908073 -0.672619 -1.239067 18 1 0 -0.405547 -1.450540 -1.769351 19 6 0 -2.410173 -0.000199 0.351672 20 1 0 -2.144142 -0.000305 1.416157 21 1 0 -3.481529 -0.000252 0.113237 22 8 0 -1.801867 -1.167156 -0.275575 23 8 0 -1.802049 1.166998 -0.275310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500520 0.000000 3 C 2.576213 2.841388 0.000000 4 C 1.543361 2.576202 1.500518 0.000000 5 H 1.111802 2.124227 3.307849 2.174256 0.000000 6 H 1.108878 2.139379 3.325710 2.179957 1.764905 7 H 2.174268 3.307242 2.124174 1.111809 2.262144 8 H 2.179941 3.326271 2.139414 1.108873 2.876843 9 C 2.503071 1.341792 2.440196 2.919187 3.188167 10 H 3.500619 2.127659 3.391001 4.005138 4.101185 11 C 2.919219 2.440201 1.341791 2.503055 3.670552 12 H 4.005168 3.391002 2.127658 3.500604 4.729992 13 H 3.543131 3.929278 1.088642 2.193487 4.208058 14 H 2.193480 1.088642 3.929284 3.543136 2.521081 15 C 3.496087 3.547817 2.960166 3.185686 4.600357 16 H 3.637984 4.071754 2.886997 2.959733 4.671531 17 C 3.185450 2.960398 3.547584 3.496577 4.256808 18 H 2.959574 2.886998 4.071702 3.638710 3.906570 19 C 4.754538 4.024565 4.023901 4.754598 5.812625 20 H 4.821321 3.877937 3.877141 4.821227 5.796083 21 H 5.767086 5.053982 5.053337 5.767178 6.836608 22 O 4.026740 3.262378 4.155903 4.451785 5.044709 23 O 4.451471 4.156413 3.261858 4.026719 5.543311 6 7 8 9 10 6 H 0.000000 7 H 2.877470 0.000000 8 H 2.282404 1.764913 0.000000 9 C 3.249346 3.669820 3.728084 0.000000 10 H 4.165390 4.729130 4.791206 1.087752 0.000000 11 C 3.727477 3.187716 3.249709 1.462020 2.184165 12 H 4.790474 4.100788 4.165703 2.184169 2.453717 13 H 4.205380 2.521415 2.497475 3.443535 4.302281 14 H 2.497775 4.207393 4.206049 2.126867 2.490034 15 C 3.341027 4.257225 2.846084 3.436754 4.084360 16 H 3.465140 3.907163 2.322333 4.049106 4.841883 17 C 2.844954 4.600895 3.342628 3.137380 3.657705 18 H 2.321537 4.672377 3.467021 3.485834 4.039867 19 C 4.824744 5.812474 4.825698 3.370828 3.369613 20 H 5.119388 5.795583 5.120085 2.924890 2.686541 21 H 5.725656 6.836547 5.726673 4.442274 4.340305 22 O 3.893183 5.543454 4.526949 3.066702 3.149207 23 O 4.525570 5.044672 3.893870 3.580400 3.955787 11 12 13 14 15 11 C 0.000000 12 H 1.087751 0.000000 13 H 2.126870 2.490038 0.000000 14 H 3.443537 4.302274 5.016599 0.000000 15 C 3.137314 3.657453 3.363658 4.250595 0.000000 16 H 3.486038 4.040041 3.029868 4.872079 1.067189 17 C 3.436383 4.083678 4.250126 3.364206 1.345438 18 H 4.048737 4.841219 4.871898 3.030082 2.245585 19 C 3.370303 3.368538 4.499866 4.501046 2.288869 20 H 2.924247 2.685192 4.380263 4.381602 3.005012 21 H 4.441779 4.339257 5.432886 5.434090 2.983877 22 O 3.579738 3.954622 4.883795 3.485664 2.261021 23 O 3.066589 3.148822 3.484591 4.884649 1.404194 16 17 18 19 20 16 H 0.000000 17 C 2.245582 0.000000 18 H 2.901473 1.067191 0.000000 19 C 3.258956 2.288866 3.258951 0.000000 20 H 3.908113 3.005011 3.908115 1.097225 0.000000 21 H 3.887064 2.983870 3.887048 1.097567 1.867138 22 O 3.321728 1.404191 2.064312 1.457829 2.083423 23 O 2.064320 2.261020 3.321729 1.457830 2.083431 21 22 23 21 H 0.000000 22 O 2.081851 0.000000 23 O 2.081848 2.334153 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): 1.8062860 0.9311449 0.8815777 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 371.6031761295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000377 0.000000 0.000244 Rot= 1.000000 0.000000 -0.000090 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517779558520E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.53D-08 Max=7.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-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 0.001301521 -0.000003152 0.000635551 2 6 0.002134391 -0.000028734 0.001270527 3 6 0.002135048 0.000029108 0.001271222 4 6 0.001301927 0.000003728 0.000635245 5 1 0.000106307 -0.000003505 -0.000049334 6 1 0.000008310 0.000010872 0.000091760 7 1 0.000106434 0.000003627 -0.000049418 8 1 0.000008300 -0.000010885 0.000091646 9 6 0.001254847 -0.000006760 0.000590830 10 1 0.000099686 0.000001013 0.000046030 11 6 0.001255418 0.000006751 0.000591107 12 1 0.000099785 -0.000001008 0.000046088 13 1 0.000264442 -0.000006128 0.000169260 14 1 0.000264341 0.000006179 0.000169120 15 6 -0.002536345 -0.000001685 -0.001663586 16 1 -0.000251577 -0.000001416 -0.000175615 17 6 -0.002536611 0.000000987 -0.001663524 18 1 -0.000251641 0.000001342 -0.000175611 19 6 -0.000470257 -0.000000001 0.000297209 20 1 0.000126608 0.000000013 -0.000045153 21 1 -0.000048455 0.000000006 0.000200266 22 8 -0.002186705 0.000013005 -0.001141836 23 8 -0.002185772 -0.000013357 -0.001141784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536611 RMS 0.000866321 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003862332 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 6.18704 # 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 2.204003 -0.771079 -0.531222 2 6 0 1.362775 -1.420821 0.527766 3 6 0 1.361887 1.420797 0.528665 4 6 0 2.203970 0.772243 -0.530370 5 1 0 3.248562 -1.130917 -0.407638 6 1 0 1.883712 -1.139594 -1.526941 7 1 0 3.248409 1.132001 -0.405480 8 1 0 1.884521 1.141827 -1.525957 9 6 0 0.694456 -0.731530 1.464982 10 1 0 0.108595 -1.227744 2.235534 11 6 0 0.693897 0.730500 1.465374 12 1 0 0.107493 1.225859 2.236062 13 1 0 1.339507 2.508649 0.493425 14 1 0 1.341224 -2.508671 0.491967 15 6 0 -0.921671 0.672808 -1.247735 16 1 0 -0.421497 1.450863 -1.780013 17 6 0 -0.921582 -0.672611 -1.247897 18 1 0 -0.421318 -1.450477 -1.780372 19 6 0 -2.412744 -0.000199 0.353203 20 1 0 -2.135676 -0.000304 1.414953 21 1 0 -3.486430 -0.000252 0.125740 22 8 0 -1.810780 -1.167153 -0.280256 23 8 0 -1.810959 1.166993 -0.279991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500428 0.000000 3 C 2.576206 2.841618 0.000000 4 C 1.543322 2.576197 1.500427 0.000000 5 H 1.111692 2.124904 3.308693 2.174455 0.000000 6 H 1.108984 2.138290 3.324668 2.179642 1.765143 7 H 2.174467 3.308090 2.124851 1.111699 2.262919 8 H 2.179627 3.325230 2.138326 1.108978 2.876910 9 C 2.503024 1.341695 2.440219 2.919143 3.192127 10 H 3.500603 2.127609 3.391005 4.005094 4.105500 11 C 2.919171 2.440223 1.341695 2.503010 3.674148 12 H 4.005119 3.391006 2.127607 3.500590 4.733906 13 H 3.543144 3.929689 1.088653 2.193299 4.207475 14 H 2.193292 1.088653 3.929694 3.543149 2.519014 15 C 3.516822 3.571327 2.988264 3.208447 4.620609 16 H 3.659201 4.093414 2.917423 2.985835 4.692370 17 C 3.208209 2.988492 3.571101 3.517318 4.278572 18 H 2.985677 2.917425 4.093370 3.659935 3.931226 19 C 4.763488 4.037720 4.037060 4.763551 5.823040 20 H 4.818144 3.878676 3.877884 4.818054 5.795700 21 H 5.779862 5.068967 5.068324 5.779955 6.850037 22 O 4.042072 3.284616 4.173446 4.465650 5.061075 23 O 4.465329 4.173948 3.284097 4.042051 5.558367 6 7 8 9 10 6 H 0.000000 7 H 2.877536 0.000000 8 H 2.281421 1.765150 0.000000 9 C 3.245373 3.673425 3.724437 0.000000 10 H 4.161133 4.733053 4.787232 1.087756 0.000000 11 C 3.723823 3.191682 3.245741 1.462030 2.184135 12 H 4.786493 4.105108 4.161451 2.184139 2.453603 13 H 4.205676 2.519345 2.498629 3.443658 4.302409 14 H 2.498930 4.206811 4.206343 2.126805 2.490016 15 C 3.351556 4.278997 2.858688 3.455845 4.099599 16 H 3.476852 3.931822 2.340462 4.066717 4.855981 17 C 2.857553 4.621160 3.353165 3.158285 3.674743 18 H 2.339666 4.693231 3.478743 3.506303 4.056836 19 C 4.826251 5.822897 4.827209 3.380176 3.377452 20 H 5.109618 5.795210 5.110322 2.923498 2.686394 21 H 5.733051 6.849981 5.734069 4.450634 4.345362 22 O 3.899263 5.558523 4.531931 3.084126 3.164944 23 O 4.530543 5.061045 3.899953 3.595334 3.968289 11 12 13 14 15 11 C 0.000000 12 H 1.087755 0.000000 13 H 2.126808 2.490019 0.000000 14 H 3.443659 4.302404 5.017321 0.000000 15 C 3.158220 3.674492 3.393358 4.274233 0.000000 16 H 3.506503 4.057008 3.064077 4.893566 1.067176 17 C 3.455479 4.098922 4.273775 3.393897 1.345419 18 H 4.066353 4.855322 4.893397 3.064287 2.245527 19 C 3.379654 3.376384 4.515902 4.517075 2.288939 20 H 2.922858 2.685051 4.384171 4.385504 3.002798 21 H 4.450140 4.344317 5.451554 5.452755 2.986207 22 O 3.594679 3.967132 4.902491 3.511571 2.260970 23 O 3.084012 3.164561 3.510506 4.903334 1.404130 16 17 18 19 20 16 H 0.000000 17 C 2.245524 0.000000 18 H 2.901340 1.067177 0.000000 19 C 3.259027 2.288936 3.259022 0.000000 20 H 3.905394 3.002798 3.905397 1.097306 0.000000 21 H 3.889915 2.986200 3.889900 1.097516 1.867246 22 O 3.321654 1.404127 2.064273 1.457880 2.083466 23 O 2.064280 2.260969 3.321655 1.457881 2.083473 21 22 23 21 H 0.000000 22 O 2.081896 0.000000 23 O 2.081894 2.334146 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): 1.8021440 0.9230975 0.8753069 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 371.0737670536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000395 0.000000 0.000255 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522984526879E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.32D-08 Max=7.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-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 0.001205776 -0.000002194 0.000588099 2 6 0.001857784 -0.000018813 0.001081094 3 6 0.001858320 0.000019154 0.001081659 4 6 0.001206263 0.000002694 0.000587997 5 1 0.000098521 -0.000002963 -0.000030481 6 1 0.000022158 0.000008534 0.000079602 7 1 0.000098642 0.000003042 -0.000030501 8 1 0.000022198 -0.000008516 0.000079516 9 6 0.001216965 -0.000003758 0.000584930 10 1 0.000100141 0.000000952 0.000048177 11 6 0.001217376 0.000003816 0.000585135 12 1 0.000100207 -0.000000943 0.000048215 13 1 0.000220054 -0.000004851 0.000137963 14 1 0.000219974 0.000004896 0.000137852 15 6 -0.002272317 -0.000001423 -0.001461819 16 1 -0.000225715 -0.000001489 -0.000154862 17 6 -0.002272593 0.000000770 -0.001461788 18 1 -0.000225777 0.000001420 -0.000154862 19 6 -0.000444885 -0.000000007 0.000246890 20 1 0.000113459 0.000000010 -0.000049154 21 1 -0.000039817 0.000000006 0.000181992 22 8 -0.002038826 0.000013174 -0.001062879 23 8 -0.002037908 -0.000013511 -0.001062774 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272593 RMS 0.000783129 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004065938 at pt 36 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 6.44486 # 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 2.211238 -0.771060 -0.527669 2 6 0 1.373642 -1.420898 0.534018 3 6 0 1.372757 1.420876 0.534919 4 6 0 2.211208 0.772228 -0.526817 5 1 0 3.256174 -1.131260 -0.409288 6 1 0 1.885550 -1.139156 -1.521894 7 1 0 3.256031 1.132348 -0.407128 8 1 0 1.886364 1.141392 -1.520916 9 6 0 0.701913 -0.731531 1.468620 10 1 0 0.116023 -1.227682 2.239195 11 6 0 0.701356 0.730502 1.469013 12 1 0 0.114925 1.225797 2.239725 13 1 0 1.354494 2.508910 0.502676 14 1 0 1.356206 -2.508928 0.501211 15 6 0 -0.935123 0.672799 -1.256368 16 1 0 -0.437209 1.450792 -1.790831 17 6 0 -0.935035 -0.672606 -1.256530 18 1 0 -0.437035 -1.450410 -1.791190 19 6 0 -2.415459 -0.000199 0.354592 20 1 0 -2.127249 -0.000303 1.413460 21 1 0 -3.491380 -0.000252 0.138244 22 8 0 -1.819977 -1.167149 -0.285081 23 8 0 -1.820152 1.166988 -0.284815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500345 0.000000 3 C 2.576185 2.841774 0.000000 4 C 1.543288 2.576177 1.500343 0.000000 5 H 1.111598 2.125475 3.309409 2.174634 0.000000 6 H 1.109077 2.137335 3.323733 2.179362 1.765380 7 H 2.174646 3.308808 2.125422 1.111605 2.263610 8 H 2.179347 3.324299 2.137373 1.109071 2.876985 9 C 2.502957 1.341614 2.440223 2.919081 3.195399 10 H 3.500566 2.127573 3.390987 4.005029 4.109052 11 C 2.919105 2.440227 1.341614 2.502945 3.677128 12 H 4.005051 3.390988 2.127571 3.500554 4.737134 13 H 3.543138 3.929979 1.088664 2.193144 4.207007 14 H 2.193138 1.088664 3.929983 3.543141 2.517311 15 C 3.537699 3.594362 3.015732 3.231335 4.641028 16 H 3.680554 4.114694 2.947201 3.012026 4.713464 17 C 3.231094 3.015956 3.594143 3.538202 4.300514 18 H 3.011869 2.947205 4.114660 3.681298 3.956174 19 C 4.772728 4.050662 4.050006 4.772795 5.833544 20 H 4.815030 3.879143 3.878354 4.814944 5.795060 21 H 5.792879 5.083632 5.082991 5.792974 6.863561 22 O 4.057885 3.306738 4.190922 4.479964 5.077798 23 O 4.479633 4.191415 3.306220 4.057864 5.573735 6 7 8 9 10 6 H 0.000000 7 H 2.877613 0.000000 8 H 2.280548 1.765387 0.000000 9 C 3.241964 3.676411 3.721302 0.000000 10 H 4.157506 4.736287 4.783832 1.087758 0.000000 11 C 3.720680 3.194957 3.242337 1.462033 2.184096 12 H 4.783084 4.108662 4.157829 2.184100 2.453479 13 H 4.205864 2.517639 2.499583 3.443743 4.302490 14 H 2.499886 4.206341 4.206530 2.126763 2.490027 15 C 3.363016 4.300949 2.872342 3.475283 4.115300 16 H 3.489322 3.956774 2.359571 4.084625 4.870462 17 C 2.871200 4.641592 3.364637 3.179547 3.692279 18 H 2.358771 4.714341 3.491228 3.527089 4.074247 19 C 4.828778 5.833410 4.829745 3.390267 3.386273 20 H 5.100573 5.794579 5.101286 2.922652 2.687111 21 H 5.741475 6.863510 5.742499 4.459639 4.351315 22 O 3.906587 5.573907 4.538018 3.102445 3.181781 23 O 4.536617 5.077774 3.907283 3.611056 3.981689 11 12 13 14 15 11 C 0.000000 12 H 1.087757 0.000000 13 H 2.126765 2.490029 0.000000 14 H 3.443744 4.302486 5.017838 0.000000 15 C 3.179480 3.692028 3.421678 4.296819 0.000000 16 H 3.527285 4.074415 3.096771 4.914181 1.067166 17 C 3.474921 4.114627 4.296370 3.422209 1.345405 18 H 4.084268 4.869808 4.914022 3.096979 2.245472 19 C 3.389748 3.385208 4.531015 4.532182 2.288998 20 H 2.922015 2.685774 4.387278 4.388605 3.000369 21 H 4.459146 4.350271 5.469113 5.470311 2.988711 22 O 3.610408 3.980539 4.920491 3.536491 2.260923 23 O 3.102327 3.181397 3.535431 4.921326 1.404071 16 17 18 19 20 16 H 0.000000 17 C 2.245469 0.000000 18 H 2.901202 1.067167 0.000000 19 C 3.259093 2.288995 3.259088 0.000000 20 H 3.902486 3.000368 3.902489 1.097391 0.000000 21 H 3.892919 2.988705 3.892904 1.097458 1.867359 22 O 3.321588 1.404068 2.064251 1.457928 2.083503 23 O 2.064258 2.260922 3.321589 1.457929 2.083511 21 22 23 21 H 0.000000 22 O 2.081932 0.000000 23 O 2.081930 2.334137 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): 1.7981200 0.9150366 0.8689756 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 370.5427447723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000409 0.000000 0.000263 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527667603433E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.12D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001111269 -0.000001425 0.000540348 2 6 0.001620816 -0.000012346 0.000922444 3 6 0.001621240 0.000012662 0.000922894 4 6 0.001111853 0.000001865 0.000540437 5 1 0.000090996 -0.000002487 -0.000016490 6 1 0.000031586 0.000006642 0.000068921 7 1 0.000091119 0.000002531 -0.000016450 8 1 0.000031674 -0.000006597 0.000068857 9 6 0.001166672 -0.000001637 0.000570863 10 1 0.000098615 0.000000893 0.000048920 11 6 0.001166935 0.000001743 0.000570990 12 1 0.000098651 -0.000000882 0.000048940 13 1 0.000183537 -0.000003555 0.000112467 14 1 0.000183479 0.000003593 0.000112384 15 6 -0.002036448 -0.000001229 -0.001286863 16 1 -0.000202273 -0.000001508 -0.000136477 17 6 -0.002036732 0.000000616 -0.001286859 18 1 -0.000202335 0.000001443 -0.000136481 19 6 -0.000424414 -0.000000014 0.000197751 20 1 0.000099320 0.000000006 -0.000051757 21 1 -0.000032574 0.000000007 0.000162846 22 8 -0.001886942 0.000013493 -0.000978914 23 8 -0.001886043 -0.000013813 -0.000978772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036732 RMS 0.000707662 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004355358 at pt 36 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 6.70268 # 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 2.218630 -0.771044 -0.524056 2 6 0 1.384189 -1.420949 0.539962 3 6 0 1.383307 1.420930 0.540867 4 6 0 2.218605 0.772214 -0.523203 5 1 0 3.263869 -1.131565 -0.410156 6 1 0 1.888251 -1.138768 -1.516962 7 1 0 3.263735 1.132655 -0.407990 8 1 0 1.889074 1.141008 -1.515988 9 6 0 0.709822 -0.731530 1.472526 10 1 0 0.124088 -1.227615 2.243264 11 6 0 0.709266 0.730501 1.472920 12 1 0 0.122992 1.225731 2.243795 13 1 0 1.368417 2.509095 0.511081 14 1 0 1.370126 -2.509110 0.509609 15 6 0 -0.948518 0.672791 -1.264819 16 1 0 -0.452849 1.450719 -1.801447 17 6 0 -0.948433 -0.672603 -1.264981 18 1 0 -0.452681 -1.450343 -1.801806 19 6 0 -2.418347 -0.000199 0.355801 20 1 0 -2.119045 -0.000303 1.411677 21 1 0 -3.496380 -0.000251 0.150561 22 8 0 -1.829397 -1.167144 -0.290001 23 8 0 -1.829567 1.166981 -0.289734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500268 0.000000 3 C 2.576155 2.841879 0.000000 4 C 1.543258 2.576147 1.500266 0.000000 5 H 1.111518 2.125950 3.310013 2.174794 0.000000 6 H 1.109159 2.136502 3.322902 2.179115 1.765615 7 H 2.174807 3.309411 2.125898 1.111525 2.264221 8 H 2.179101 3.323472 2.136541 1.109154 2.877067 9 C 2.502879 1.341546 2.440215 2.919008 3.198074 10 H 3.500518 2.127550 3.390955 4.004954 4.111944 11 C 2.919029 2.440219 1.341546 2.502868 3.679573 12 H 4.004973 3.390956 2.127548 3.500507 4.739769 13 H 3.543118 3.930182 1.088675 2.193016 4.206640 14 H 2.193011 1.088675 3.930186 3.543121 2.515921 15 C 3.558682 3.616974 3.042633 3.254312 4.661582 16 H 3.701994 4.135624 2.976372 3.038247 4.734752 17 C 3.254066 3.042854 3.616763 3.559194 4.322598 18 H 3.038091 2.976379 4.135598 3.702749 3.981338 19 C 4.782250 4.063462 4.062810 4.782321 5.844164 20 H 4.812123 3.879531 3.878747 4.812042 5.794358 21 H 5.806081 5.098036 5.097395 5.806179 6.877153 22 O 4.074089 3.328722 4.208316 4.494642 5.094807 23 O 4.494302 4.208801 3.328204 4.074070 5.589356 6 7 8 9 10 6 H 0.000000 7 H 2.877697 0.000000 8 H 2.279776 1.765621 0.000000 9 C 3.239071 3.678858 3.718636 0.000000 10 H 4.154451 4.738924 4.780954 1.087760 0.000000 11 C 3.718005 3.197634 3.239449 1.462031 2.184051 12 H 4.780197 4.111556 4.154779 2.184055 2.453347 13 H 4.205959 2.516249 2.500351 3.443803 4.302536 14 H 2.500656 4.205972 4.206627 2.126735 2.490060 15 C 3.375289 4.323043 2.886909 3.495034 4.131425 16 H 3.502445 3.981945 2.379499 4.102793 4.885285 17 C 2.885754 4.662161 3.376927 3.201129 3.710273 18 H 2.378692 4.735646 3.504370 3.548148 4.092049 19 C 4.832222 5.844039 4.833201 3.401082 3.396033 20 H 5.092293 5.793884 5.093018 2.922478 2.688768 21 H 5.750748 6.877107 5.751780 4.469283 4.358167 22 O 3.914989 5.589543 4.545067 3.121521 3.199561 23 O 4.543647 5.094790 3.915695 3.627451 3.995865 11 12 13 14 15 11 C 0.000000 12 H 1.087759 0.000000 13 H 2.126738 2.490061 0.000000 14 H 3.443804 4.302532 5.018206 0.000000 15 C 3.201061 3.710020 3.448770 4.318472 0.000000 16 H 3.548338 4.092211 3.128091 4.934011 1.067159 17 C 3.494677 4.130755 4.318031 3.449295 1.345395 18 H 4.102442 4.884635 4.933862 3.128298 2.245420 19 C 3.400564 3.394971 4.545355 4.546517 2.289045 20 H 2.921843 2.687436 4.389823 4.391144 2.997803 21 H 4.468790 4.357123 5.485713 5.486909 2.991302 22 O 3.626810 3.994721 4.937862 3.560505 2.260880 23 O 3.121399 3.199173 3.559449 4.938687 1.404016 16 17 18 19 20 16 H 0.000000 17 C 2.245417 0.000000 18 H 2.901062 1.067160 0.000000 19 C 3.259150 2.289042 3.259146 0.000000 20 H 3.899466 2.997803 3.899469 1.097477 0.000000 21 H 3.895988 2.991296 3.895973 1.097396 1.867476 22 O 3.321529 1.404014 2.064244 1.457972 2.083536 23 O 2.064251 2.260879 3.321530 1.457974 2.083543 21 22 23 21 H 0.000000 22 O 2.081962 0.000000 23 O 2.081960 2.334125 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): 1.7942078 0.9069809 0.8625996 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 370.0109393916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000419 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531882189286E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.94D-08 Max=7.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001018695 -0.000000872 0.000492975 2 6 0.001418659 -0.000008177 0.000790570 3 6 0.001418972 0.000008472 0.000790913 4 6 0.001019386 0.000001261 0.000493231 5 1 0.000083637 -0.000002073 -0.000006608 6 1 0.000037309 0.000005151 0.000059701 7 1 0.000083765 0.000002085 -0.000006513 8 1 0.000037445 -0.000005082 0.000059652 9 6 0.001106500 -0.000000256 0.000549439 10 1 0.000095464 0.000000835 0.000048440 11 6 0.001106629 0.000000397 0.000549491 12 1 0.000095474 -0.000000822 0.000048444 13 1 0.000153862 -0.000002458 0.000092045 14 1 0.000153825 0.000002493 0.000091985 15 6 -0.001825267 -0.000001078 -0.001134644 16 1 -0.000181150 -0.000001492 -0.000120274 17 6 -0.001825566 0.000000501 -0.001134671 18 1 -0.000181212 0.000001431 -0.000120281 19 6 -0.000407521 -0.000000019 0.000151092 20 1 0.000084840 0.000000002 -0.000052916 21 1 -0.000026783 0.000000009 0.000143472 22 8 -0.001733922 0.000013709 -0.000892857 23 8 -0.001733043 -0.000014018 -0.000892685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825566 RMS 0.000638867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004677800 at pt 36 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 6.96050 # 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 2.226146 -0.771029 -0.520406 2 6 0 1.394465 -1.420982 0.545645 3 6 0 1.393585 1.420964 0.546552 4 6 0 2.226126 0.772202 -0.519551 5 1 0 3.271629 -1.131836 -0.410386 6 1 0 1.891667 -1.138423 -1.512144 7 1 0 3.271506 1.132925 -0.408209 8 1 0 1.892506 1.140671 -1.511172 9 6 0 0.718123 -0.731526 1.476668 10 1 0 0.132706 -1.227544 2.247690 11 6 0 0.717568 0.730498 1.477061 12 1 0 0.131610 1.225662 2.248220 13 1 0 1.381438 2.509228 0.518761 14 1 0 1.383144 -2.509239 0.517284 15 6 0 -0.961861 0.672786 -1.273109 16 1 0 -0.468414 1.450645 -1.811870 17 6 0 -0.961778 -0.672602 -1.273271 18 1 0 -0.468251 -1.450275 -1.812230 19 6 0 -2.421439 -0.000199 0.356798 20 1 0 -2.111232 -0.000303 1.409612 21 1 0 -3.501435 -0.000250 0.162514 22 8 0 -1.838982 -1.167136 -0.294974 23 8 0 -1.839146 1.166971 -0.294706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500199 0.000000 3 C 2.576120 2.841947 0.000000 4 C 1.543232 2.576113 1.500197 0.000000 5 H 1.111450 2.126346 3.310524 2.174937 0.000000 6 H 1.109233 2.135777 3.322165 2.178898 1.765845 7 H 2.174950 3.309919 2.126293 1.111457 2.264762 8 H 2.178883 3.322741 2.135817 1.109227 2.877151 9 C 2.502798 1.341488 2.440200 2.918931 3.200251 10 H 3.500465 2.127536 3.390912 4.004874 4.114288 11 C 2.918950 2.440203 1.341488 2.502788 3.681572 12 H 4.004891 3.390913 2.127534 3.500455 4.741909 13 H 3.543090 3.930324 1.088686 2.192909 4.206362 14 H 2.192904 1.088686 3.930327 3.543092 2.514794 15 C 3.579741 3.639230 3.069048 3.277346 4.682241 16 H 3.723489 4.156252 3.005007 3.064461 4.756184 17 C 3.277095 3.069268 3.639026 3.580264 4.344790 18 H 3.064304 3.005020 4.156236 3.724257 4.006653 19 C 4.792047 4.076200 4.075551 4.792124 5.854929 20 H 4.809556 3.880035 3.879254 4.809481 5.793785 21 H 5.819421 5.112250 5.111610 5.819524 6.890798 22 O 4.090597 3.350560 4.225625 4.509608 5.112035 23 O 4.509256 4.226101 3.350041 4.090579 5.605169 6 7 8 9 10 6 H 0.000000 7 H 2.877786 0.000000 8 H 2.279095 1.765850 0.000000 9 C 3.236629 3.680856 3.716381 0.000000 10 H 4.151896 4.741063 4.778534 1.087760 0.000000 11 C 3.715740 3.199811 3.237015 1.462024 2.184001 12 H 4.777765 4.113899 4.152230 2.184004 2.453206 13 H 4.205980 2.515122 2.500953 3.443844 4.302557 14 H 2.501262 4.205688 4.206654 2.126719 2.490109 15 C 3.388250 4.345247 2.902241 3.515069 4.147934 16 H 3.516120 4.007269 2.400093 4.121191 4.900415 17 C 2.901069 4.682836 3.389911 3.222996 3.728676 18 H 2.399274 4.757098 3.518070 3.569444 4.110196 19 C 4.836464 5.854812 4.837461 3.412594 3.406686 20 H 5.084799 5.793319 5.085541 2.923086 2.691422 21 H 5.760683 6.890758 5.761730 4.479558 4.365912 22 O 3.924292 5.605371 4.552924 3.141219 3.218127 23 O 4.551480 5.112026 3.925012 3.644404 4.010696 11 12 13 14 15 11 C 0.000000 12 H 1.087759 0.000000 13 H 2.126721 2.490109 0.000000 14 H 3.443844 4.302554 5.018468 0.000000 15 C 3.222925 3.728419 3.474819 4.339337 0.000000 16 H 3.569626 4.110350 3.158225 4.953172 1.067154 17 C 3.514715 4.147265 4.338903 3.475340 1.345388 18 H 4.120847 4.899768 4.953032 3.158435 2.245371 19 C 3.412078 3.405624 4.559093 4.560252 2.289077 20 H 2.922453 2.690091 4.392050 4.393367 2.995178 21 H 4.479064 4.364865 5.501531 5.502727 2.993899 22 O 3.643771 4.009557 4.954686 3.583727 2.260840 23 O 3.141091 3.217732 3.582673 4.955503 1.403966 16 17 18 19 20 16 H 0.000000 17 C 2.245368 0.000000 18 H 2.900920 1.067155 0.000000 19 C 3.259199 2.289075 3.259194 0.000000 20 H 3.896414 2.995178 3.896418 1.097564 0.000000 21 H 3.899039 2.993893 3.899025 1.097332 1.867597 22 O 3.321476 1.403964 2.064252 1.458014 2.083562 23 O 2.064259 2.260840 3.321477 1.458015 2.083569 21 22 23 21 H 0.000000 22 O 2.081987 0.000000 23 O 2.081985 2.334107 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): 1.7904022 0.8989452 0.8561921 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 369.4790251850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535673752109E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.78D-08 Max=7.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-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 0.000928836 -0.000000512 0.000446682 2 6 0.001246319 -0.000005507 0.000681331 3 6 0.001246525 0.000005784 0.000681577 4 6 0.000929644 0.000000858 0.000447089 5 1 0.000076442 -0.000001715 -0.000000053 6 1 0.000040067 0.000004003 0.000051827 7 1 0.000076579 0.000001700 0.000000096 8 1 0.000040249 -0.000003911 0.000051791 9 6 0.001039059 0.000000562 0.000521941 10 1 0.000091055 0.000000777 0.000046960 11 6 0.001039067 -0.000000397 0.000521922 12 1 0.000091037 -0.000000762 0.000046945 13 1 0.000129941 -0.000001633 0.000075891 14 1 0.000129924 0.000001666 0.000075854 15 6 -0.001635709 -0.000000939 -0.001001660 16 1 -0.000162172 -0.000001455 -0.000106015 17 6 -0.001636013 0.000000394 -0.001001705 18 1 -0.000162235 0.000001399 -0.000106027 19 6 -0.000392861 -0.000000025 0.000108088 20 1 0.000070608 0.000000000 -0.000052701 21 1 -0.000022363 0.000000010 0.000124464 22 8 -0.001582430 0.000013678 -0.000807244 23 8 -0.001581569 -0.000013973 -0.000807051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636013 RMS 0.000575913 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004983116 at pt 36 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 7.21834 # 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 2.233753 -0.771016 -0.516740 2 6 0 1.404525 -1.421002 0.551113 3 6 0 1.403646 1.420987 0.552022 4 6 0 2.233741 0.772192 -0.515880 5 1 0 3.279438 -1.132077 -0.410120 6 1 0 1.895653 -1.138117 -1.507432 7 1 0 3.279328 1.133163 -0.407925 8 1 0 1.896514 1.140375 -1.506462 9 6 0 0.726762 -0.731521 1.481012 10 1 0 0.141794 -1.227470 2.252420 11 6 0 0.726206 0.730494 1.481405 12 1 0 0.140695 1.225589 2.252948 13 1 0 1.393726 2.509324 0.525847 14 1 0 1.395432 -2.509332 0.524368 15 6 0 -0.975160 0.672782 -1.281256 16 1 0 -0.483911 1.450571 -1.822118 17 6 0 -0.975080 -0.672602 -1.281419 18 1 0 -0.483754 -1.450207 -1.822480 19 6 0 -2.424762 -0.000199 0.357558 20 1 0 -2.103959 -0.000304 1.407280 21 1 0 -3.506560 -0.000249 0.173956 22 8 0 -1.848680 -1.167125 -0.299961 23 8 0 -1.848839 1.166959 -0.299692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500137 0.000000 3 C 2.576083 2.841989 0.000000 4 C 1.543208 2.576077 1.500135 0.000000 5 H 1.111391 2.126675 3.310958 2.175065 0.000000 6 H 1.109299 2.135144 3.321510 2.178705 1.766067 7 H 2.175079 3.310347 2.126622 1.111399 2.265241 8 H 2.178691 3.322095 2.135185 1.109293 2.877235 9 C 2.502717 1.341439 2.440181 2.918855 3.202028 10 H 3.500412 2.127531 3.390862 4.004794 4.116191 11 C 2.918872 2.440183 1.341439 2.502708 3.683210 12 H 4.004809 3.390863 2.127529 3.500403 4.743652 13 H 3.543058 3.930422 1.088697 2.192817 4.206155 14 H 2.192813 1.088697 3.930424 3.543060 2.513877 15 C 3.600855 3.661203 3.095067 3.300413 4.702978 16 H 3.745017 4.176643 3.033197 3.090644 4.777720 17 C 3.300156 3.095286 3.661005 3.601390 4.367059 18 H 3.090485 3.033216 4.176636 3.745802 4.032069 19 C 4.802116 4.088959 4.088312 4.802200 5.865865 20 H 4.807452 3.880833 3.880055 4.807383 5.793515 21 H 5.832866 5.126357 5.125716 5.832974 6.904487 22 O 4.107329 3.372258 4.242855 4.524790 5.129421 23 O 4.524424 4.243323 3.371737 4.107315 5.621120 6 7 8 9 10 6 H 0.000000 7 H 2.877879 0.000000 8 H 2.278492 1.766072 0.000000 9 C 3.234567 3.682488 3.714473 0.000000 10 H 4.149758 4.742798 4.776497 1.087760 0.000000 11 C 3.713820 3.201584 3.234961 1.462015 2.183947 12 H 4.775714 4.115799 4.150099 2.183950 2.453059 13 H 4.205945 2.514208 2.501418 3.443872 4.302559 14 H 2.501732 4.205473 4.206627 2.126711 2.490169 15 C 3.401776 4.367531 2.918197 3.535354 4.164782 16 H 3.530249 4.032698 2.421215 4.139797 4.915818 17 C 2.917001 4.703591 3.403466 3.245113 3.747439 18 H 2.420379 4.778656 3.532231 3.590949 4.128648 19 C 4.841387 5.865758 4.842407 3.424775 3.418173 20 H 5.078096 5.793055 5.078860 2.924567 2.695107 21 H 5.771109 6.904453 5.772177 4.490452 4.374536 22 O 3.934318 5.621338 4.561434 3.161410 3.237326 23 O 4.559959 5.129421 3.935057 3.661810 4.026063 11 12 13 14 15 11 C 0.000000 12 H 1.087760 0.000000 13 H 2.126713 2.490169 0.000000 14 H 3.443873 4.302556 5.018656 0.000000 15 C 3.245038 3.747176 3.500019 4.359568 0.000000 16 H 3.591122 4.128791 3.187384 4.971796 1.067153 17 C 3.535004 4.164113 4.359141 3.500538 1.345384 18 H 4.139459 4.915174 4.971665 3.187598 2.245325 19 C 3.424258 3.417108 4.572404 4.573561 2.289096 20 H 2.923934 2.693777 4.394195 4.395508 2.992567 21 H 4.489957 4.373483 5.516755 5.517953 2.996430 22 O 3.661183 4.024927 4.971059 3.606286 2.260803 23 O 3.161276 3.236920 3.605231 4.971869 1.403921 16 17 18 19 20 16 H 0.000000 17 C 2.245322 0.000000 18 H 2.900778 1.067154 0.000000 19 C 3.259237 2.289093 3.259233 0.000000 20 H 3.893406 2.992567 3.893409 1.097648 0.000000 21 H 3.901999 2.996425 3.901985 1.097268 1.867720 22 O 3.321429 1.403919 2.064273 1.458053 2.083581 23 O 2.064279 2.260802 3.321430 1.458054 2.083588 21 22 23 21 H 0.000000 22 O 2.082009 0.000000 23 O 2.082007 2.334083 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): 1.7866984 0.8909409 0.8497639 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 368.9475259829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000428 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539081435155E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.63D-08 Max=6.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-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 0.000842487 -0.000000310 0.000402124 2 6 0.001098933 -0.000003790 0.000590708 3 6 0.001099031 0.000004053 0.000590861 4 6 0.000843423 0.000000619 0.000402677 5 1 0.000069453 -0.000001412 0.000003939 6 1 0.000040573 0.000003136 0.000045138 7 1 0.000069603 0.000001371 0.000004140 8 1 0.000040803 -0.000003021 0.000045108 9 6 0.000966873 0.000000977 0.000489903 10 1 0.000085731 0.000000718 0.000044713 11 6 0.000966767 -0.000000796 0.000489808 12 1 0.000085689 -0.000000702 0.000044683 13 1 0.000110706 -0.000001067 0.000063206 14 1 0.000110710 0.000001097 0.000063189 15 6 -0.001465050 -0.000000808 -0.000884940 16 1 -0.000145137 -0.000001404 -0.000093458 17 6 -0.001465359 0.000000293 -0.000885003 18 1 -0.000145201 0.000001352 -0.000093472 19 6 -0.000379181 -0.000000030 0.000069673 20 1 0.000057125 -0.000000004 -0.000051279 21 1 -0.000019144 0.000000011 0.000106347 22 8 -0.001434838 0.000013332 -0.000724139 23 8 -0.001433995 -0.000013615 -0.000723926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465359 RMS 0.000518163 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005237179 at pt 36 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 7.47617 # 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 2.241424 -0.771004 -0.513074 2 6 0 1.414424 -1.421013 0.556413 3 6 0 1.413546 1.421000 0.557323 4 6 0 2.241422 0.772183 -0.512208 5 1 0 3.287282 -1.132294 -0.409490 6 1 0 1.900071 -1.137842 -1.502815 7 1 0 3.287187 1.133374 -0.407268 8 1 0 1.900962 1.140114 -1.501845 9 6 0 0.735684 -0.731514 1.485526 10 1 0 0.151276 -1.227393 2.257402 11 6 0 0.735127 0.730490 1.485918 12 1 0 0.150170 1.225514 2.257926 13 1 0 1.405445 2.509394 0.532465 14 1 0 1.407153 -2.509399 0.530985 15 6 0 -0.988426 0.672778 -1.289280 16 1 0 -0.499353 1.450498 -1.832213 17 6 0 -0.988349 -0.672604 -1.289444 18 1 0 -0.499204 -1.450139 -1.832578 19 6 0 -2.428337 -0.000199 0.358064 20 1 0 -2.097346 -0.000304 1.404704 21 1 0 -3.511769 -0.000248 0.184765 22 8 0 -1.858449 -1.167112 -0.304932 23 8 0 -1.858602 1.166943 -0.304661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500081 0.000000 3 C 2.576046 2.842013 0.000000 4 C 1.543187 2.576040 1.500079 0.000000 5 H 1.111341 2.126952 3.311333 2.175180 0.000000 6 H 1.109360 2.134586 3.320925 2.178536 1.766280 7 H 2.175194 3.310712 2.126898 1.111349 2.265669 8 H 2.178521 3.321523 2.134629 1.109354 2.877318 9 C 2.502641 1.341397 2.440159 2.918783 3.203492 10 H 3.500364 2.127533 3.390808 4.004717 4.117753 11 C 2.918798 2.440161 1.341397 2.502633 3.684567 12 H 4.004731 3.390809 2.127531 3.500355 4.745086 13 H 3.543024 3.930490 1.088708 2.192738 4.206005 14 H 2.192734 1.088707 3.930492 3.543026 2.513124 15 C 3.622007 3.682965 3.120777 3.323498 4.723770 16 H 3.766571 4.196862 3.061035 3.116789 4.799330 17 C 3.323231 3.120997 3.682774 3.622557 4.389380 18 H 3.116626 3.061062 4.196865 3.767376 4.057546 19 C 4.812452 4.101813 4.101168 4.812546 5.876996 20 H 4.805910 3.882079 3.881304 4.805849 5.793696 21 H 5.846390 5.140436 5.139794 5.846506 6.918220 22 O 4.124219 3.393829 4.260018 4.540128 5.146911 23 O 4.539745 4.260477 3.393304 4.124210 5.637163 6 7 8 9 10 6 H 0.000000 7 H 2.877974 0.000000 8 H 2.277956 1.766285 0.000000 9 C 3.232813 3.683835 3.712849 0.000000 10 H 4.147956 4.744220 4.774770 1.087760 0.000000 11 C 3.712180 3.203042 3.233217 1.462004 2.183890 12 H 4.773968 4.117357 4.148306 2.183893 2.452907 13 H 4.205870 2.513460 2.501775 3.443892 4.302548 14 H 2.502095 4.205311 4.206565 2.126709 2.490238 15 C 3.415751 4.389870 2.934647 3.555860 4.181928 16 H 3.544749 4.058192 2.442743 4.158592 4.931468 17 C 2.933418 4.724404 3.417481 3.267448 3.766517 18 H 2.441883 4.800292 3.546772 3.612642 4.147370 19 C 4.846877 5.876899 4.847928 3.437590 3.430436 20 H 5.072178 5.793242 5.072972 2.926988 2.699840 21 H 5.781873 6.918194 5.782970 4.501955 4.384017 22 O 3.944901 5.637399 4.570455 3.181982 3.257021 23 O 4.568942 5.146921 3.945667 3.679570 4.041859 11 12 13 14 15 11 C 0.000000 12 H 1.087759 0.000000 13 H 2.126711 2.490237 0.000000 14 H 3.443892 4.302546 5.018793 0.000000 15 C 3.267368 3.766243 3.524561 4.379317 0.000000 16 H 3.612804 4.147498 3.215776 4.990016 1.067154 17 C 3.555513 4.181257 4.378893 3.525082 1.345382 18 H 4.158261 4.930824 4.989891 3.216000 2.245282 19 C 3.437073 3.429366 4.585451 4.586608 2.289102 20 H 2.926356 2.698508 4.396467 4.397778 2.990032 21 H 4.501456 4.382954 5.531564 5.532766 2.998839 22 O 3.678950 4.040724 4.987076 3.628312 2.260769 23 O 3.181839 3.256601 3.627252 4.987880 1.403880 16 17 18 19 20 16 H 0.000000 17 C 2.245279 0.000000 18 H 2.900638 1.067155 0.000000 19 C 3.259267 2.289099 3.259263 0.000000 20 H 3.890506 2.990032 3.890510 1.097730 0.000000 21 H 3.904807 2.998834 3.904793 1.097204 1.867845 22 O 3.321387 1.403878 2.064304 1.458088 2.083595 23 O 2.064310 2.260768 3.321387 1.458090 2.083601 21 22 23 21 H 0.000000 22 O 2.082029 0.000000 23 O 2.082027 2.334055 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): 1.7830922 0.8829768 0.8433235 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 368.4168456112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000428 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542139493214E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.49D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-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 0.000760357 -0.000000224 0.000359872 2 6 0.000972009 -0.000002679 0.000515009 3 6 0.000972003 0.000002929 0.000515075 4 6 0.000761431 0.000000502 0.000360561 5 1 0.000062735 -0.000001156 0.000006065 6 1 0.000039482 0.000002490 0.000039450 7 1 0.000062901 0.000001092 0.000006317 8 1 0.000039760 -0.000002354 0.000039425 9 6 0.000892259 0.000001131 0.000454900 10 1 0.000079814 0.000000658 0.000041934 11 6 0.000892038 -0.000000941 0.000454728 12 1 0.000079747 -0.000000641 0.000041887 13 1 0.000095169 -0.000000705 0.000053236 14 1 0.000095195 0.000000734 0.000053240 15 6 -0.001310943 -0.000000680 -0.000781992 16 1 -0.000129830 -0.000001351 -0.000082373 17 6 -0.001311259 0.000000194 -0.000782072 18 1 -0.000129895 0.000001302 -0.000082391 19 6 -0.000365385 -0.000000031 0.000036490 20 1 0.000044776 -0.000000007 -0.000048880 21 1 -0.000016894 0.000000013 0.000089544 22 8 -0.001293148 0.000012684 -0.000645126 23 8 -0.001292323 -0.000012958 -0.000644900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311259 RMS 0.000465134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005423308 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 7.73401 # 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 2.249138 -0.770993 -0.509421 2 6 0 1.424211 -1.421017 0.561586 3 6 0 1.423332 1.421007 0.562496 4 6 0 2.249148 0.772175 -0.508547 5 1 0 3.295148 -1.132492 -0.408609 6 1 0 1.904804 -1.137593 -1.498279 7 1 0 3.295071 1.133561 -0.406352 8 1 0 1.905735 1.139883 -1.497308 9 6 0 0.744845 -0.731507 1.490180 10 1 0 0.161081 -1.227314 2.262590 11 6 0 0.744284 0.730485 1.490570 12 1 0 0.159965 1.225437 2.263106 13 1 0 1.416740 2.509446 0.538726 14 1 0 1.418452 -2.509448 0.537248 15 6 0 -1.001668 0.672776 -1.297199 16 1 0 -0.514757 1.450426 -1.842178 17 6 0 -1.001594 -0.672606 -1.297363 18 1 0 -0.514616 -1.450074 -1.842545 19 6 0 -2.432182 -0.000200 0.358306 20 1 0 -2.091481 -0.000305 1.401907 21 1 0 -3.517082 -0.000246 0.194855 22 8 0 -1.868251 -1.167097 -0.309864 23 8 0 -1.868398 1.166926 -0.309591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500031 0.000000 3 C 2.576010 2.842025 0.000000 4 C 1.543169 2.576005 1.500029 0.000000 5 H 1.111297 2.127189 3.311661 2.175285 0.000000 6 H 1.109416 2.134091 3.320398 2.178385 1.766484 7 H 2.175299 3.311026 2.127134 1.111305 2.266054 8 H 2.178370 3.321012 2.134136 1.109410 2.877399 9 C 2.502571 1.341361 2.440136 2.918716 3.204721 10 H 3.500321 2.127541 3.390752 4.004644 4.119061 11 C 2.918730 2.440138 1.341361 2.502563 3.685712 12 H 4.004657 3.390753 2.127538 3.500313 4.746289 13 H 3.542990 3.930537 1.088718 2.192668 4.205898 14 H 2.192665 1.088718 3.930539 3.542992 2.512496 15 C 3.643186 3.704583 3.146258 3.346589 4.744598 16 H 3.788148 4.216973 3.088610 3.142891 4.820992 17 C 3.346310 3.146480 3.704397 3.643755 4.411731 18 H 3.142723 3.088647 4.216986 3.788976 4.083055 19 C 4.823052 4.114828 4.114184 4.823158 5.888340 20 H 4.805008 3.883896 3.883124 4.804958 5.794444 21 H 5.859979 5.154557 5.153913 5.860104 6.932001 22 O 4.141209 3.415290 4.277127 4.555571 5.164459 23 O 4.555169 4.277578 3.414759 4.141207 5.653259 6 7 8 9 10 6 H 0.000000 7 H 2.878071 0.000000 8 H 2.277476 1.766488 0.000000 9 C 3.231300 3.684965 3.711449 0.000000 10 H 4.146414 4.745405 4.773287 1.087759 0.000000 11 C 3.710760 3.204262 3.231716 1.461992 2.183830 12 H 4.772462 4.118657 4.146776 2.183834 2.452751 13 H 4.205769 2.512839 2.502050 3.443906 4.302529 14 H 2.502378 4.205186 4.206480 2.126711 2.490312 15 C 3.430079 4.412244 2.951478 3.576562 4.199336 16 H 3.559548 4.083723 2.464580 4.177564 4.947339 17 C 2.950208 4.745258 3.431859 3.289972 3.785866 18 H 2.463687 4.821985 3.561624 3.634506 4.166331 19 C 4.852836 5.888255 4.853928 3.451007 3.443417 20 H 5.067030 5.793996 5.067861 2.930391 2.705616 21 H 5.792850 6.931984 5.793985 4.514048 4.394327 22 O 3.955899 5.653515 4.579863 3.202837 3.277093 23 O 4.578301 5.164483 3.956701 3.697602 4.057990 11 12 13 14 15 11 C 0.000000 12 H 1.087758 0.000000 13 H 2.126712 2.490311 0.000000 14 H 3.443906 4.302527 5.018894 0.000000 15 C 3.289883 3.785577 3.548615 4.398718 0.000000 16 H 3.634654 4.166441 3.243595 5.007950 1.067157 17 C 3.576217 4.198658 4.398297 3.549142 1.345382 18 H 4.177238 4.946695 5.007832 3.243831 2.245242 19 C 3.450487 3.442336 4.598377 4.599536 2.289097 20 H 2.929757 2.704278 4.399039 4.400348 2.987625 21 H 4.513545 4.393250 5.546116 5.547326 3.001082 22 O 3.696988 4.056853 5.002823 3.649921 2.260736 23 O 3.202681 3.276653 3.648853 5.003623 1.403843 16 17 18 19 20 16 H 0.000000 17 C 2.245239 0.000000 18 H 2.900500 1.067158 0.000000 19 C 3.259289 2.289095 3.259285 0.000000 20 H 3.887771 2.987625 3.887775 1.097807 0.000000 21 H 3.907418 3.001078 3.907403 1.097144 1.867971 22 O 3.321348 1.403841 2.064343 1.458122 2.083602 23 O 2.064349 2.260735 3.321349 1.458123 2.083608 21 22 23 21 H 0.000000 22 O 2.082049 0.000000 23 O 2.082047 2.334023 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): 1.7795796 0.8750596 0.8368782 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 367.8873084507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000424 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544878429191E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.35D-08 Max=6.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-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 0.000683023 -0.000000212 0.000320354 2 6 0.000861621 -0.000001947 0.000451046 3 6 0.000861506 0.000002186 0.000451026 4 6 0.000684241 0.000000460 0.000321179 5 1 0.000056349 -0.000000944 0.000006919 6 1 0.000037353 0.000002013 0.000034592 7 1 0.000056534 0.000000857 0.000007225 8 1 0.000037683 -0.000001856 0.000034567 9 6 0.000817211 0.000001126 0.000418374 10 1 0.000073581 0.000000597 0.000038826 11 6 0.000816876 -0.000000930 0.000418123 12 1 0.000073490 -0.000000579 0.000038764 13 1 0.000082474 -0.000000485 0.000045330 14 1 0.000082522 0.000000514 0.000045353 15 6 -0.001171398 -0.000000558 -0.000690757 16 1 -0.000116045 -0.000001299 -0.000072552 17 6 -0.001171716 0.000000096 -0.000690849 18 1 -0.000116112 0.000001254 -0.000072571 19 6 -0.000350630 -0.000000035 0.000008879 20 1 0.000033834 -0.000000009 -0.000045768 21 1 -0.000015352 0.000000013 0.000074361 22 8 -0.001158931 0.000011800 -0.000571333 23 8 -0.001158115 -0.000012063 -0.000571090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171716 RMS 0.000416444 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 = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005539446 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 7.99186 # 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 2.256878 -0.770984 -0.505789 2 6 0 1.433924 -1.421018 0.566666 3 6 0 1.433044 1.421011 0.567574 4 6 0 2.256904 0.772169 -0.504905 5 1 0 3.303026 -1.132675 -0.407568 6 1 0 1.909757 -1.137365 -1.493813 7 1 0 3.302972 1.133728 -0.405263 8 1 0 1.910741 1.139677 -1.492840 9 6 0 0.754202 -0.731500 1.494948 10 1 0 0.171153 -1.227233 2.267942 11 6 0 0.753637 0.730480 1.495334 12 1 0 0.170023 1.225359 2.268448 13 1 0 1.427730 2.509486 0.544724 14 1 0 1.429451 -2.509484 0.543251 15 6 0 -1.014894 0.672774 -1.305027 16 1 0 -0.530138 1.450356 -1.852031 17 6 0 -1.014824 -0.672610 -1.305193 18 1 0 -0.530006 -1.450010 -1.852401 19 6 0 -2.436303 -0.000200 0.358284 20 1 0 -2.086419 -0.000307 1.398919 21 1 0 -3.522513 -0.000244 0.204175 22 8 0 -1.878059 -1.167081 -0.314740 23 8 0 -1.878198 1.166908 -0.314465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499986 0.000000 3 C 2.575976 2.842029 0.000000 4 C 1.543153 2.575971 1.499984 0.000000 5 H 1.111258 2.127396 3.311955 2.175380 0.000000 6 H 1.109468 2.133647 3.319919 2.178250 1.766678 7 H 2.175395 3.311301 2.127340 1.111266 2.266404 8 H 2.178234 3.320554 2.133694 1.109462 2.877474 9 C 2.502508 1.341330 2.440113 2.918654 3.205778 10 H 3.500285 2.127553 3.390695 4.004578 4.120184 11 C 2.918668 2.440115 1.341330 2.502500 3.686702 12 H 4.004590 3.390696 2.127551 3.500277 4.747325 13 H 3.542957 3.930570 1.088728 2.192606 4.205821 14 H 2.192603 1.088727 3.930572 3.542959 2.511960 15 C 3.664384 3.726112 3.171575 3.369679 4.765450 16 H 3.809747 4.237029 3.115996 3.168956 4.842692 17 C 3.369385 3.171803 3.725931 3.664976 4.434097 18 H 3.168780 3.116047 4.237052 3.810603 4.108574 19 C 4.833910 4.128051 4.127407 4.834030 5.899909 20 H 4.804798 3.886371 3.885600 4.804759 5.795840 21 H 5.873624 5.168778 5.168130 5.873762 6.945834 22 O 4.158256 3.436654 4.294193 4.571079 5.182030 23 O 4.570655 4.294637 3.436115 4.158264 5.669377 6 7 8 9 10 6 H 0.000000 7 H 2.878168 0.000000 8 H 2.277043 1.766681 0.000000 9 C 3.229973 3.685933 3.710224 0.000000 10 H 4.145071 4.746414 4.771992 1.087758 0.000000 11 C 3.709509 3.205306 3.230405 1.461980 2.183770 12 H 4.771137 4.119769 4.145446 2.183773 2.452592 13 H 4.205652 2.512313 2.502267 3.443916 4.302503 14 H 2.502605 4.205087 4.206386 2.126715 2.490390 15 C 3.444681 4.434638 2.968605 3.597436 4.216970 16 H 3.574592 4.109272 2.486650 4.196700 4.963412 17 C 2.967279 4.766140 3.446524 3.312659 3.805448 18 H 2.485714 4.843721 3.576733 3.656528 4.185508 19 C 4.859182 5.899837 4.860327 3.464986 3.457055 20 H 5.062629 5.795398 5.063508 2.934790 2.712412 21 H 5.803944 6.945830 5.805130 4.526712 4.405429 22 O 3.967196 5.669655 4.589560 3.223895 3.297443 23 O 4.587934 5.182072 3.968044 3.715839 4.074381 11 12 13 14 15 11 C 0.000000 12 H 1.087757 0.000000 13 H 2.126717 2.490388 0.000000 14 H 3.443916 4.302501 5.018971 0.000000 15 C 3.312560 3.805141 3.572324 4.417886 0.000000 16 H 3.656658 4.185593 3.270999 5.025703 1.067162 17 C 3.597091 4.216284 4.417464 3.572860 1.345384 18 H 4.196381 4.962765 5.025589 3.271254 2.245206 19 C 3.464462 3.455959 4.611294 4.612459 2.289083 20 H 2.934154 2.711063 4.402039 4.403349 2.985385 21 H 4.526203 4.404333 5.560542 5.561763 3.003132 22 O 3.715230 4.073238 5.018372 3.671214 2.260705 23 O 3.223725 3.296978 3.670133 5.019171 1.403808 16 17 18 19 20 16 H 0.000000 17 C 2.245203 0.000000 18 H 2.900366 1.067163 0.000000 19 C 3.259305 2.289081 3.259301 0.000000 20 H 3.885242 2.985385 3.885246 1.097880 0.000000 21 H 3.909800 3.003127 3.909786 1.097088 1.868096 22 O 3.321314 1.403806 2.064387 1.458153 2.083603 23 O 2.064393 2.260705 3.321315 1.458154 2.083610 21 22 23 21 H 0.000000 22 O 2.082069 0.000000 23 O 2.082067 2.333989 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): 1.7761574 0.8671951 0.8304341 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 367.3591956674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000419 0.000000 0.000241 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547325809036E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.36D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.23D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000610869 -0.000000246 0.000283851 2 6 0.000764510 -0.000001454 0.000396202 3 6 0.000764278 0.000001683 0.000396094 4 6 0.000612253 0.000000467 0.000284817 5 1 0.000050345 -0.000000767 0.000006979 6 1 0.000034637 0.000001662 0.000030408 7 1 0.000050555 0.000000658 0.000007340 8 1 0.000035020 -0.000001480 0.000030381 9 6 0.000743352 0.000001039 0.000381545 10 1 0.000067258 0.000000535 0.000035564 11 6 0.000742902 -0.000000840 0.000381213 12 1 0.000067139 -0.000000516 0.000035483 13 1 0.000071917 -0.000000358 0.000038948 14 1 0.000071988 0.000000387 0.000038990 15 6 -0.001044733 -0.000000446 -0.000609545 16 1 -0.000103595 -0.000001252 -0.000063811 17 6 -0.001045059 0.000000006 -0.000609654 18 1 -0.000103663 0.000001211 -0.000063832 19 6 -0.000334340 -0.000000037 -0.000013123 20 1 0.000024445 -0.000000011 -0.000042210 21 1 -0.000014265 0.000000013 0.000060978 22 8 -0.001033309 0.000010763 -0.000503437 23 8 -0.001032502 -0.000011018 -0.000503182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045059 RMS 0.000371783 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005595600 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 8.24970 # 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 2.264632 -0.770975 -0.502186 2 6 0 1.443594 -1.421016 0.571678 3 6 0 1.442710 1.421012 0.572583 4 6 0 2.264677 0.772163 -0.501287 5 1 0 3.310908 -1.132847 -0.406435 6 1 0 1.914859 -1.137154 -1.489405 7 1 0 3.310881 1.133878 -0.404067 8 1 0 1.915913 1.139495 -1.488428 9 6 0 0.763723 -0.731492 1.499807 10 1 0 0.181442 -1.227151 2.273424 11 6 0 0.763151 0.730475 1.500188 12 1 0 0.180291 1.225280 2.273915 13 1 0 1.438506 2.509517 0.550527 14 1 0 1.440240 -2.509512 0.549063 15 6 0 -1.028112 0.672773 -1.312777 16 1 0 -0.545507 1.450288 -1.861789 17 6 0 -1.028046 -0.672614 -1.312945 18 1 0 -0.545387 -1.449950 -1.862163 19 6 0 -2.440702 -0.000200 0.358003 20 1 0 -2.082180 -0.000308 1.395766 21 1 0 -3.528074 -0.000242 0.212706 22 8 0 -1.887852 -1.167065 -0.319549 23 8 0 -1.887983 1.166890 -0.319271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499946 0.000000 3 C 2.575944 2.842028 0.000000 4 C 1.543138 2.575940 1.499944 0.000000 5 H 1.111222 2.127582 3.312225 2.175467 0.000000 6 H 1.109518 2.133244 3.319478 2.178128 1.766860 7 H 2.175483 3.311543 2.127524 1.111230 2.266726 8 H 2.178112 3.320141 2.133293 1.109511 2.877543 9 C 2.502451 1.341302 2.440090 2.918599 3.206710 10 H 3.500255 2.127570 3.390638 4.004516 4.121176 11 C 2.918612 2.440092 1.341302 2.502444 3.687580 12 H 4.004528 3.390638 2.127567 3.500247 4.748241 13 H 3.542924 3.930593 1.088737 2.192549 4.205767 14 H 2.192546 1.088736 3.930595 3.542926 2.511490 15 C 3.685597 3.747593 3.196780 3.392765 4.786315 16 H 3.831372 4.257073 3.143252 3.194989 4.864420 17 C 3.392452 3.197016 3.747415 3.686217 4.456467 18 H 3.194801 3.143320 4.257105 3.832262 4.134091 19 C 4.845016 4.141513 4.140867 4.845154 5.911706 20 H 4.805301 3.889552 3.888782 4.805277 5.797927 21 H 5.887320 5.183140 5.182486 5.887475 6.959727 22 O 4.175328 3.457934 4.311228 4.586625 5.199598 23 O 4.586174 4.311665 3.457383 4.175348 5.685495 6 7 8 9 10 6 H 0.000000 7 H 2.878267 0.000000 8 H 2.276649 1.766863 0.000000 9 C 3.228787 3.686781 3.709135 0.000000 10 H 4.143877 4.747295 4.770842 1.087756 0.000000 11 C 3.708388 3.206221 3.229239 1.461968 2.183708 12 H 4.769947 4.120745 4.144269 2.183711 2.452432 13 H 4.205526 2.511857 2.502442 3.443923 4.302473 14 H 2.502795 4.205002 4.206291 2.126721 2.490470 15 C 3.459496 4.457043 2.985961 3.618462 4.234805 16 H 3.589837 4.134828 2.508900 4.215991 4.979671 17 C 2.984565 4.787041 3.461420 3.335488 3.825234 18 H 2.507908 4.865492 3.592061 3.678695 4.204878 19 C 4.865850 5.911649 4.867063 3.479489 3.471294 20 H 5.058947 5.797490 5.059888 2.940173 2.720186 21 H 5.815090 6.959737 5.816343 4.539921 4.417281 22 O 3.978702 5.685799 4.599470 3.245094 3.317996 23 O 4.597765 5.199661 3.979611 3.734227 4.090968 11 12 13 14 15 11 C 0.000000 12 H 1.087755 0.000000 13 H 2.126723 2.490469 0.000000 14 H 3.443923 4.302471 5.019030 0.000000 15 C 3.335375 3.824900 3.595794 4.436907 0.000000 16 H 3.678805 4.204932 3.298112 5.043354 1.067169 17 C 3.618116 4.234105 4.436481 3.596346 1.345387 18 H 4.215677 4.979016 5.043241 3.298393 2.245172 19 C 3.478958 3.470176 4.624284 4.625458 2.289064 20 H 2.939534 2.718821 4.405551 4.406864 2.983338 21 H 4.539402 4.416159 5.574937 5.576174 3.004972 22 O 3.733621 4.089815 5.033780 3.692268 2.260677 23 O 3.244905 3.317496 3.691169 5.034581 1.403775 16 17 18 19 20 16 H 0.000000 17 C 2.245170 0.000000 18 H 2.900238 1.067170 0.000000 19 C 3.259318 2.289062 3.259314 0.000000 20 H 3.882944 2.983338 3.882949 1.097948 0.000000 21 H 3.911939 3.004968 3.911924 1.097037 1.868219 22 O 3.321284 1.403774 2.064435 1.458182 2.083600 23 O 2.064441 2.260676 3.321285 1.458183 2.083606 21 22 23 21 H 0.000000 22 O 2.082091 0.000000 23 O 2.082089 2.333955 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): 1.7728224 0.8593879 0.8239970 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 366.8327692637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000412 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549506802537E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.11D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-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 0.000544100 -0.000000304 0.000250488 2 6 0.000678100 -0.000001112 0.000348446 3 6 0.000677744 0.000001334 0.000348249 4 6 0.000545667 0.000000500 0.000251606 5 1 0.000044753 -0.000000620 0.000006597 6 1 0.000031667 0.000001399 0.000026772 7 1 0.000044992 0.000000489 0.000007021 8 1 0.000032110 -0.000001192 0.000026738 9 6 0.000671919 0.000000917 0.000345360 10 1 0.000061017 0.000000476 0.000032276 11 6 0.000671341 -0.000000718 0.000344935 12 1 0.000060874 -0.000000454 0.000032180 13 1 0.000062948 -0.000000286 0.000033675 14 1 0.000063044 0.000000315 0.000033737 15 6 -0.000929567 -0.000000341 -0.000536985 16 1 -0.000092319 -0.000001213 -0.000056004 17 6 -0.000929908 -0.000000080 -0.000537115 18 1 -0.000092387 0.000001174 -0.000056026 19 6 -0.000316238 -0.000000038 -0.000029749 20 1 0.000016645 -0.000000014 -0.000038448 21 1 -0.000013410 0.000000014 0.000049454 22 8 -0.000916948 0.000009673 -0.000441739 23 8 -0.000916145 -0.000009919 -0.000441470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929908 RMS 0.000330876 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005609983 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 8.50755 # 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 2.272392 -0.770966 -0.498612 2 6 0 1.453241 -1.421012 0.576639 3 6 0 1.452351 1.421011 0.577540 4 6 0 2.272463 0.772159 -0.497696 5 1 0 3.318789 -1.133010 -0.405253 6 1 0 1.920064 -1.136955 -1.485046 7 1 0 3.318798 1.134012 -0.402803 8 1 0 1.921208 1.139332 -1.484064 9 6 0 0.773382 -0.731485 1.504740 10 1 0 0.191910 -1.227069 2.279009 11 6 0 0.772800 0.730471 1.505114 12 1 0 0.190731 1.225201 2.279480 13 1 0 1.449131 2.509542 0.556187 14 1 0 1.450885 -2.509534 0.554736 15 6 0 -1.041326 0.672772 -1.320460 16 1 0 -0.560875 1.450222 -1.871465 17 6 0 -1.041265 -0.672620 -1.320629 18 1 0 -0.560768 -1.449893 -1.871844 19 6 0 -2.445369 -0.000201 0.357478 20 1 0 -2.078753 -0.000311 1.392475 21 1 0 -3.533769 -0.000239 0.220460 22 8 0 -1.897615 -1.167050 -0.324287 23 8 0 -1.897738 1.166872 -0.324005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499910 0.000000 3 C 2.575915 2.842023 0.000000 4 C 1.543125 2.575911 1.499909 0.000000 5 H 1.111188 2.127752 3.312476 2.175548 0.000000 6 H 1.109566 2.132876 3.319068 2.178018 1.767032 7 H 2.175565 3.311760 2.127690 1.111197 2.267023 8 H 2.178001 3.319767 2.132928 1.109558 2.877604 9 C 2.502401 1.341278 2.440069 2.918550 3.207553 10 H 3.500231 2.127589 3.390581 4.004461 4.122073 11 C 2.918562 2.440070 1.341278 2.502394 3.688377 12 H 4.004471 3.390581 2.127587 3.500223 4.749073 13 H 3.542893 3.930609 1.088745 2.192498 4.205731 14 H 2.192495 1.088745 3.930611 3.542895 2.511068 15 C 3.706823 3.769055 3.221907 3.415847 4.807188 16 H 3.853026 4.277132 3.170419 3.220997 4.886171 17 C 3.415510 3.222154 3.768880 3.707479 4.478833 18 H 3.220792 3.170510 4.277174 3.853958 4.159599 19 C 4.856360 4.155225 4.154574 4.856521 5.923726 20 H 4.806515 3.893451 3.892682 4.806510 5.800715 21 H 5.901067 5.197665 5.197004 5.901244 6.973682 22 O 4.192402 3.479138 4.328236 4.602190 5.217144 23 O 4.601705 4.328668 3.478572 4.192439 5.701598 6 7 8 9 10 6 H 0.000000 7 H 2.878367 0.000000 8 H 2.276288 1.767034 0.000000 9 C 3.227710 3.687538 3.708155 0.000000 10 H 4.142796 4.748079 4.769806 1.087753 0.000000 11 C 3.707365 3.207039 3.228187 1.461955 2.183646 12 H 4.768861 4.121621 4.143210 2.183649 2.452270 13 H 4.205396 2.511454 2.502590 3.443929 4.302440 14 H 2.502961 4.204926 4.206202 2.126729 2.490553 15 C 3.474483 4.479454 3.003506 3.639622 4.252816 16 H 3.605256 4.160387 2.531298 4.235427 4.996100 17 C 3.002018 4.807959 3.476511 3.358440 3.845196 18 H 2.530231 4.887297 3.607584 3.700997 4.224424 19 C 4.872793 5.923688 4.874095 3.494473 3.486076 20 H 5.055950 5.800282 5.056971 2.946505 2.728881 21 H 5.826249 6.973711 5.827589 4.553640 4.429833 22 O 3.990357 5.701931 4.609544 3.266387 3.338693 23 O 4.607738 5.217234 3.991346 3.752725 4.107709 11 12 13 14 15 11 C 0.000000 12 H 1.087753 0.000000 13 H 2.126730 2.490551 0.000000 14 H 3.443929 4.302438 5.019076 0.000000 15 C 3.358310 3.844829 3.619102 4.455843 0.000000 16 H 3.701083 4.224439 3.325022 5.060958 1.067178 17 C 3.639274 4.252096 4.455408 3.619677 1.345392 18 H 4.235119 4.995435 5.060845 3.325339 2.245142 19 C 3.493932 3.484928 4.637394 4.638583 2.289040 20 H 2.945859 2.727492 4.409615 4.410935 2.981495 21 H 4.553109 4.428675 5.589365 5.590624 3.006601 22 O 3.752121 4.106539 5.049087 3.713138 2.260650 23 O 3.266175 3.338149 3.712012 5.049893 1.403744 16 17 18 19 20 16 H 0.000000 17 C 2.245140 0.000000 18 H 2.900115 1.067178 0.000000 19 C 3.259329 2.289039 3.259326 0.000000 20 H 3.880890 2.981496 3.880895 1.098010 0.000000 21 H 3.913832 3.006597 3.913817 1.096991 1.868339 22 O 3.321257 1.403743 2.064484 1.458210 2.083594 23 O 2.064490 2.260649 3.321258 1.458211 2.083600 21 22 23 21 H 0.000000 22 O 2.082113 0.000000 23 O 2.082112 2.333923 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): 1.7695720 0.8516423 0.8175720 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 366.3082826865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551444533464E-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=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.99D-08 Max=6.57D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-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 0.000482733 -0.000000367 0.000220264 2 6 0.000600484 -0.000000867 0.000306284 3 6 0.000599989 0.000001082 0.000305990 4 6 0.000484510 0.000000538 0.000221549 5 1 0.000039590 -0.000000497 0.000006019 6 1 0.000028671 0.000001202 0.000023582 7 1 0.000039866 0.000000343 0.000006509 8 1 0.000029181 -0.000000966 0.000023537 9 6 0.000603750 0.000000782 0.000310483 10 1 0.000054984 0.000000414 0.000029059 11 6 0.000603044 -0.000000583 0.000309963 12 1 0.000054809 -0.000000391 0.000028943 13 1 0.000055169 -0.000000245 0.000029205 14 1 0.000055294 0.000000277 0.000029288 15 6 -0.000824766 -0.000000253 -0.000471986 16 1 -0.000082083 -0.000001179 -0.000049009 17 6 -0.000825110 -0.000000150 -0.000472128 18 1 -0.000082155 0.000001144 -0.000049032 19 6 -0.000296323 -0.000000043 -0.000041454 20 1 0.000010375 -0.000000015 -0.000034682 21 1 -0.000012613 0.000000015 0.000039744 22 8 -0.000810106 0.000008609 -0.000386205 23 8 -0.000809294 -0.000008848 -0.000385920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825110 RMS 0.000293471 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005606714 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 8.76540 # 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 2.280155 -0.770959 -0.495068 2 6 0 1.462876 -1.421006 0.581561 3 6 0 1.461976 1.421009 0.582456 4 6 0 2.280259 0.772155 -0.494128 5 1 0 3.326668 -1.133167 -0.404047 6 1 0 1.925344 -1.136766 -1.480730 7 1 0 3.326720 1.134130 -0.401490 8 1 0 1.926604 1.139190 -1.479741 9 6 0 0.783154 -0.731477 1.509731 10 1 0 0.202525 -1.226987 2.284677 11 6 0 0.782559 0.730466 1.510095 12 1 0 0.201308 1.225122 2.285120 13 1 0 1.459644 2.509563 0.561733 14 1 0 1.461426 -2.509551 0.560302 15 6 0 -1.054540 0.672771 -1.328082 16 1 0 -0.576249 1.450160 -1.881068 17 6 0 -1.054485 -0.672626 -1.328254 18 1 0 -0.576156 -1.449839 -1.881454 19 6 0 -2.450289 -0.000201 0.356727 20 1 0 -2.076102 -0.000314 1.389072 21 1 0 -3.539598 -0.000236 0.227477 22 8 0 -1.907343 -1.167037 -0.328953 23 8 0 -1.907455 1.166855 -0.328667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499879 0.000000 3 C 2.575887 2.842016 0.000000 4 C 1.543114 2.575884 1.499877 0.000000 5 H 1.111156 2.127908 3.312715 2.175624 0.000000 6 H 1.109611 2.132537 3.318683 2.177918 1.767192 7 H 2.175642 3.311952 2.127844 1.111166 2.267299 8 H 2.177900 3.319430 2.132594 1.109603 2.877656 9 C 2.502356 1.341258 2.440048 2.918507 3.208327 10 H 3.500212 2.127611 3.390525 4.004410 4.122900 11 C 2.918518 2.440049 1.341258 2.502349 3.689114 12 H 4.004420 3.390525 2.127609 3.500205 4.749844 13 H 3.542864 3.930620 1.088753 2.192450 4.205709 14 H 2.192447 1.088753 3.930622 3.542866 2.510683 15 C 3.728063 3.790517 3.246978 3.438929 4.828067 16 H 3.874714 4.297227 3.197524 3.246987 4.907945 17 C 3.438560 3.247241 3.790342 3.728763 4.501195 18 H 3.246761 3.197643 4.297278 3.875698 4.185098 19 C 4.867928 4.169184 4.168526 4.868118 5.935960 20 H 4.808415 3.898051 3.897280 4.808433 5.804184 21 H 5.914863 5.212361 5.211688 5.915068 6.987701 22 O 4.209466 3.500272 4.345222 4.617765 5.234658 23 O 4.617238 4.345650 3.499686 4.209526 5.717677 6 7 8 9 10 6 H 0.000000 7 H 2.878469 0.000000 8 H 2.275956 1.767195 0.000000 9 C 3.226719 3.688222 3.707265 0.000000 10 H 4.141803 4.748785 4.768866 1.087751 0.000000 11 C 3.706420 3.207781 3.227230 1.461943 2.183584 12 H 4.767855 4.122420 4.142246 2.183587 2.452110 13 H 4.205264 2.511093 2.502717 3.443933 4.302405 14 H 2.503112 4.204851 4.206123 2.126738 2.490636 15 C 3.489618 4.501873 3.021219 3.660903 4.270986 16 H 3.620831 4.185951 2.553828 4.255001 5.012687 17 C 3.019612 4.828894 3.491778 3.381499 3.865315 18 H 2.552664 4.909137 3.623292 3.723426 4.244131 19 C 4.879978 5.935944 4.881395 3.509891 3.501345 20 H 5.053598 5.803754 5.054722 2.953727 2.738426 21 H 5.837402 6.987754 5.838857 4.567830 4.443026 22 O 4.002123 5.718045 4.619755 3.287741 3.359493 23 O 4.617820 5.234784 4.003217 3.771306 4.124568 11 12 13 14 15 11 C 0.000000 12 H 1.087750 0.000000 13 H 2.126739 2.490634 0.000000 14 H 3.443933 4.302403 5.019114 0.000000 15 C 3.381347 3.864903 3.642297 4.474735 0.000000 16 H 3.723480 4.244097 3.351786 5.078554 1.067188 17 C 3.660549 4.270238 4.474284 3.642904 1.345397 18 H 4.254696 5.012006 5.078435 3.352149 2.245116 19 C 3.509336 3.500155 4.650647 4.651859 2.289015 20 H 2.953071 2.737005 4.414235 4.415567 2.979859 21 H 4.567283 4.441822 5.603859 5.605147 3.008025 22 O 3.770701 4.123373 5.064316 3.733861 2.260625 23 O 3.287500 3.358893 3.732698 5.065134 1.403715 16 17 18 19 20 16 H 0.000000 17 C 2.245113 0.000000 18 H 2.899999 1.067188 0.000000 19 C 3.259341 2.289013 3.259337 0.000000 20 H 3.879078 2.979859 3.879085 1.098067 0.000000 21 H 3.915488 3.008021 3.915473 1.096950 1.868455 22 O 3.321233 1.403713 2.064533 1.458236 2.083585 23 O 2.064539 2.260624 3.321234 1.458237 2.083591 21 22 23 21 H 0.000000 22 O 2.082137 0.000000 23 O 2.082136 2.333892 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): 1.7664040 0.8439621 0.8111641 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 365.7859823546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000397 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553160313295E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.23D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-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 0.000426644 -0.000000428 0.000193058 2 6 0.000530277 -0.000000682 0.000268673 3 6 0.000529630 0.000000892 0.000268278 4 6 0.000428670 0.000000571 0.000194539 5 1 0.000034856 -0.000000398 0.000005387 6 1 0.000025786 0.000001055 0.000020758 7 1 0.000035178 0.000000218 0.000005956 8 1 0.000026371 -0.000000782 0.000020699 9 6 0.000539389 0.000000647 0.000277341 10 1 0.000049234 0.000000356 0.000025969 11 6 0.000538526 -0.000000447 0.000276705 12 1 0.000049025 -0.000000331 0.000025833 13 1 0.000048305 -0.000000220 0.000025332 14 1 0.000048462 0.000000253 0.000025439 15 6 -0.000729385 -0.000000180 -0.000413661 16 1 -0.000072782 -0.000001152 -0.000042729 17 6 -0.000729743 -0.000000212 -0.000413814 18 1 -0.000072858 0.000001119 -0.000042756 19 6 -0.000274822 -0.000000042 -0.000048856 20 1 0.000005505 -0.000000018 -0.000031063 21 1 -0.000011759 0.000000016 0.000031720 22 8 -0.000712665 0.000007633 -0.000336559 23 8 -0.000711844 -0.000007868 -0.000336252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729743 RMS 0.000259329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005611839 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 9.02325 # 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 2.287920 -0.770952 -0.491550 2 6 0 1.472504 -1.421000 0.586449 3 6 0 1.471591 1.421007 0.587334 4 6 0 2.288066 0.772152 -0.490580 5 1 0 3.334543 -1.133322 -0.402828 6 1 0 1.930684 -1.136583 -1.476451 7 1 0 3.334652 1.134232 -0.400129 8 1 0 1.932097 1.139067 -1.475453 9 6 0 0.793023 -0.731469 1.514768 10 1 0 0.213263 -1.226905 2.290408 11 6 0 0.792409 0.730462 1.515119 12 1 0 0.211995 1.225044 2.290814 13 1 0 1.470066 2.509580 0.567184 14 1 0 1.471888 -2.509564 0.565782 15 6 0 -1.067757 0.672770 -1.335652 16 1 0 -0.591632 1.450100 -1.890607 17 6 0 -1.067709 -0.672632 -1.335826 18 1 0 -0.591557 -1.449789 -1.891001 19 6 0 -2.455441 -0.000202 0.355771 20 1 0 -2.074170 -0.000318 1.385576 21 1 0 -3.545555 -0.000232 0.233813 22 8 0 -1.917030 -1.167024 -0.333549 23 8 0 -1.917130 1.166840 -0.333258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499850 0.000000 3 C 2.575862 2.842007 0.000000 4 C 1.543104 2.575859 1.499848 0.000000 5 H 1.111127 2.128055 3.312945 2.175694 0.000000 6 H 1.109655 2.132225 3.318319 2.177827 1.767342 7 H 2.175713 3.312120 2.127985 1.111137 2.267555 8 H 2.177808 3.319128 2.132287 1.109646 2.877695 9 C 2.502317 1.341239 2.440029 2.918468 3.209047 10 H 3.500198 2.127636 3.390470 4.004364 4.123671 11 C 2.918479 2.440030 1.341239 2.502310 3.689804 12 H 4.004374 3.390470 2.127633 3.500191 4.750568 13 H 3.542836 3.930627 1.088760 2.192406 4.205701 14 H 2.192403 1.088760 3.930629 3.542838 2.510325 15 C 3.749321 3.811990 3.272005 3.462018 4.848955 16 H 3.896441 4.317370 3.224582 3.272973 4.929747 17 C 3.461606 3.272290 3.811812 3.750076 4.523554 18 H 3.272716 3.224738 4.317429 3.897490 4.210590 19 C 4.879701 4.183375 4.182707 4.879929 5.948390 20 H 4.810957 3.903310 3.902534 4.811005 5.808292 21 H 5.928710 5.227222 5.226533 5.928951 7.001782 22 O 4.226516 3.521340 4.362187 4.633346 5.252137 23 O 4.632768 4.362613 3.520727 4.226607 5.733729 6 7 8 9 10 6 H 0.000000 7 H 2.878575 0.000000 8 H 2.275650 1.767344 0.000000 9 C 3.225800 3.688841 3.706456 0.000000 10 H 4.140884 4.749423 4.768010 1.087748 0.000000 11 C 3.705539 3.208458 3.226355 1.461932 2.183523 12 H 4.766913 4.123154 4.141365 2.183526 2.451950 13 H 4.205130 2.510768 2.502827 3.443937 4.302368 14 H 2.503255 4.204773 4.206060 2.126747 2.490719 15 C 3.504886 4.524306 3.039095 3.682293 4.289299 16 H 3.636555 4.211532 2.576490 4.274704 5.029424 17 C 3.037332 4.849852 3.507219 3.404655 3.885574 18 H 2.575198 4.931022 3.639187 3.745973 4.263988 19 C 4.887381 5.948403 4.888948 3.525697 3.517045 20 H 5.051846 5.807865 5.053104 2.961767 2.748743 21 H 5.848546 7.001867 5.850151 4.582446 4.456796 22 O 4.013982 5.734141 4.630095 3.309134 3.380367 23 O 4.627993 5.252309 4.015212 3.789948 4.141523 11 12 13 14 15 11 C 0.000000 12 H 1.087747 0.000000 13 H 2.126748 2.490717 0.000000 14 H 3.443937 4.302367 5.019144 0.000000 15 C 3.404473 3.885103 3.665405 4.493605 0.000000 16 H 3.745987 4.263889 3.378436 5.096165 1.067199 17 C 3.681929 4.288512 4.493131 3.666058 1.345402 18 H 4.274402 5.028718 5.096034 3.378862 2.245092 19 C 3.525123 3.515798 4.664044 4.665288 2.288989 20 H 2.961097 2.747275 4.419384 4.420735 2.978422 21 H 4.581877 4.455529 5.618429 5.619758 3.009259 22 O 3.789338 4.140292 5.079484 3.754460 2.260601 23 O 3.308856 3.379692 3.753245 5.080320 1.403685 16 17 18 19 20 16 H 0.000000 17 C 2.245089 0.000000 18 H 2.899889 1.067199 0.000000 19 C 3.259353 2.288988 3.259349 0.000000 20 H 3.877501 2.978422 3.877508 1.098119 0.000000 21 H 3.916923 3.009254 3.916907 1.096915 1.868565 22 O 3.321213 1.403684 2.064581 1.458260 2.083575 23 O 2.064587 2.260601 3.321213 1.458262 2.083581 21 22 23 21 H 0.000000 22 O 2.082163 0.000000 23 O 2.082161 2.333864 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): 1.7633163 0.8363505 0.8047776 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 365.2661031978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554673817264E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.18D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.78D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.52D-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 0.000375591 -0.000000479 0.000168676 2 6 0.000466546 -0.000000537 0.000234914 3 6 0.000465716 0.000000746 0.000234401 4 6 0.000377917 0.000000592 0.000170390 5 1 0.000030540 -0.000000318 0.000004781 6 1 0.000023078 0.000000940 0.000018244 7 1 0.000030921 0.000000108 0.000005445 8 1 0.000023756 -0.000000624 0.000018163 9 6 0.000479093 0.000000523 0.000246166 10 1 0.000043814 0.000000302 0.000023044 11 6 0.000478053 -0.000000323 0.000245401 12 1 0.000043564 -0.000000274 0.000022882 13 1 0.000042177 -0.000000200 0.000021926 14 1 0.000042370 0.000000238 0.000022059 15 6 -0.000642655 -0.000000124 -0.000361296 16 1 -0.000064332 -0.000001130 -0.000037093 17 6 -0.000643028 -0.000000260 -0.000361466 18 1 -0.000064412 0.000001101 -0.000037120 19 6 -0.000252122 -0.000000045 -0.000052649 20 1 0.000001859 -0.000000020 -0.000027686 21 1 -0.000010785 0.000000016 0.000025198 22 8 -0.000624254 0.000006776 -0.000292355 23 8 -0.000623408 -0.000007007 -0.000292026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643028 RMS 0.000228220 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005650762 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 9.28109 # 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 2.295689 -0.770945 -0.488056 2 6 0 1.482126 -1.420993 0.591307 3 6 0 1.481194 1.421004 0.592178 4 6 0 2.295891 0.772150 -0.487046 5 1 0 3.342416 -1.133476 -0.401597 6 1 0 1.936080 -1.136402 -1.472205 7 1 0 3.342599 1.134316 -0.398709 8 1 0 1.937698 1.138966 -1.471195 9 6 0 0.802971 -0.731461 1.519841 10 1 0 0.224103 -1.226824 2.296188 11 6 0 0.802332 0.730459 1.520173 12 1 0 0.222766 1.224968 2.296543 13 1 0 1.480406 2.509594 0.572548 14 1 0 1.482283 -2.509574 0.571186 15 6 0 -1.080980 0.672769 -1.343174 16 1 0 -0.607031 1.450044 -1.900090 17 6 0 -1.080941 -0.672639 -1.343353 18 1 0 -0.606977 -1.449743 -1.900494 19 6 0 -2.460800 -0.000203 0.354637 20 1 0 -2.072884 -0.000323 1.382008 21 1 0 -3.551629 -0.000226 0.239539 22 8 0 -1.926676 -1.167014 -0.338079 23 8 0 -1.926762 1.166825 -0.337783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499825 0.000000 3 C 2.575840 2.841997 0.000000 4 C 1.543095 2.575836 1.499823 0.000000 5 H 1.111098 2.128192 3.313172 2.175758 0.000000 6 H 1.109697 2.131936 3.317970 2.177745 1.767481 7 H 2.175780 3.312264 2.128115 1.111109 2.267794 8 H 2.177723 3.318862 2.132005 1.109687 2.877718 9 C 2.502283 1.341224 2.440011 2.918433 3.209723 10 H 3.500188 2.127662 3.390417 4.004322 4.124395 11 C 2.918444 2.440012 1.341224 2.502276 3.690458 12 H 4.004332 3.390417 2.127659 3.500180 4.751256 13 H 3.542810 3.930632 1.088767 2.192365 4.205710 14 H 2.192363 1.088767 3.930634 3.542812 2.509989 15 C 3.770601 3.833480 3.296995 3.485124 4.869858 16 H 3.918216 4.337567 3.251603 3.298968 4.951584 17 C 3.484656 3.297311 3.833296 3.771429 4.545917 18 H 3.298669 3.251808 4.337633 3.919348 4.236085 19 C 4.891663 4.197776 4.197091 4.891939 5.960999 20 H 4.814087 3.909169 3.908385 4.814174 5.812981 21 H 5.942604 5.242234 5.241523 5.942894 7.015922 22 O 4.243552 3.542344 4.379131 4.648938 5.269581 23 O 4.648294 4.379559 3.541694 4.243684 5.749756 6 7 8 9 10 6 H 0.000000 7 H 2.878689 0.000000 8 H 2.275368 1.767482 0.000000 9 C 3.224943 3.689399 3.705725 0.000000 10 H 4.140029 4.749997 4.767237 1.087745 0.000000 11 C 3.704711 3.209075 3.225556 1.461921 2.183462 12 H 4.766024 4.123828 4.140560 2.183465 2.451793 13 H 4.204990 2.510476 2.502922 3.443940 4.302332 14 H 2.503394 4.204688 4.206015 2.126757 2.490803 15 C 3.520284 4.546766 3.057146 3.703781 4.307744 16 H 3.652424 4.237145 2.599301 4.294531 5.046301 17 C 3.055175 4.870846 3.522845 3.427895 3.905960 18 H 2.597837 4.952966 3.655281 3.768631 4.283986 19 C 4.894983 5.961048 4.896749 3.541841 3.533118 20 H 5.050644 5.812556 5.052079 2.970539 2.759742 21 H 5.859686 7.016048 5.861491 4.597437 4.471074 22 O 4.025924 5.750222 4.640568 3.330548 3.401293 23 O 4.638246 5.269814 4.027338 3.808635 4.158555 11 12 13 14 15 11 C 0.000000 12 H 1.087744 0.000000 13 H 2.126758 2.490800 0.000000 14 H 3.443940 4.302330 5.019168 0.000000 15 C 3.427674 3.905409 3.688443 4.512471 0.000000 16 H 3.768595 4.283801 3.404993 5.113805 1.067211 17 C 3.703402 4.306903 4.511960 3.689160 1.345409 18 H 4.294229 5.045560 5.113654 3.405503 2.245071 19 C 3.541239 3.531794 4.677571 4.678861 2.288965 20 H 2.969849 2.758210 4.425018 4.426396 2.977171 21 H 4.596837 4.469723 5.633070 5.634455 3.010318 22 O 3.808017 4.157272 5.094595 3.774948 2.260579 23 O 3.330221 3.400519 3.773662 5.095461 1.403656 16 17 18 19 20 16 H 0.000000 17 C 2.245068 0.000000 18 H 2.899787 1.067211 0.000000 19 C 3.259367 2.288963 3.259363 0.000000 20 H 3.876139 2.977172 3.876148 1.098166 0.000000 21 H 3.918157 3.010314 3.918140 1.096885 1.868669 22 O 3.321194 1.403656 2.064627 1.458284 2.083565 23 O 2.064633 2.260579 3.321194 1.458285 2.083571 21 22 23 21 H 0.000000 22 O 2.082189 0.000000 23 O 2.082187 2.333839 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): 1.7603073 0.8288104 0.7984166 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 364.7488647926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556003232300E-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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-08 Max=6.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-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 0.000329266 -0.000000516 0.000146890 2 6 0.000408639 -0.000000421 0.000204527 3 6 0.000407591 0.000000630 0.000203877 4 6 0.000331973 0.000000593 0.000148895 5 1 0.000026627 -0.000000255 0.000004226 6 1 0.000020570 0.000000852 0.000015996 7 1 0.000027084 0.000000010 0.000005007 8 1 0.000021361 -0.000000481 0.000015885 9 6 0.000422974 0.000000415 0.000217084 10 1 0.000038737 0.000000256 0.000020289 11 6 0.000421715 -0.000000212 0.000216158 12 1 0.000038436 -0.000000223 0.000020099 13 1 0.000036657 -0.000000180 0.000018894 14 1 0.000036894 0.000000223 0.000019058 15 6 -0.000563894 -0.000000099 -0.000314327 16 1 -0.000056670 -0.000001115 -0.000032034 17 6 -0.000564296 -0.000000282 -0.000314523 18 1 -0.000056754 0.000001089 -0.000032062 19 6 -0.000228694 -0.000000047 -0.000053549 20 1 -0.000000760 -0.000000023 -0.000024601 21 1 -0.000009677 0.000000017 0.000019968 22 8 -0.000544332 0.000006044 -0.000253058 23 8 -0.000543446 -0.000006278 -0.000252695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564296 RMS 0.000199930 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005748259 at pt 95 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 9.53894 # 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 2.303466 -0.770938 -0.484581 2 6 0 1.491743 -1.420985 0.596136 3 6 0 1.490782 1.421002 0.596985 4 6 0 2.303743 0.772148 -0.483516 5 1 0 3.350289 -1.133635 -0.400352 6 1 0 1.941534 -1.136219 -1.467989 7 1 0 3.350570 1.134378 -0.397207 8 1 0 1.943427 1.138889 -1.466962 9 6 0 0.812985 -0.731453 1.524940 10 1 0 0.235024 -1.226744 2.302004 11 6 0 0.812311 0.730457 1.525246 12 1 0 0.233592 1.224894 2.302289 13 1 0 1.490663 2.509606 0.577824 14 1 0 1.492618 -2.509581 0.576520 15 6 0 -1.094213 0.672768 -1.350657 16 1 0 -0.622453 1.449990 -1.909525 17 6 0 -1.094185 -0.672647 -1.350841 18 1 0 -0.622426 -1.449702 -1.909943 19 6 0 -2.466337 -0.000204 0.353350 20 1 0 -2.072167 -0.000330 1.378383 21 1 0 -3.557805 -0.000220 0.244733 22 8 0 -1.936283 -1.167005 -0.342549 23 8 0 -1.936352 1.166812 -0.342245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499802 0.000000 3 C 2.575819 2.841987 0.000000 4 C 1.543087 2.575816 1.499800 0.000000 5 H 1.111072 2.128321 3.313399 2.175818 0.000000 6 H 1.109737 2.131670 3.317631 2.177670 1.767610 7 H 2.175843 3.312379 2.128235 1.111084 2.268016 8 H 2.177645 3.318636 2.131749 1.109726 2.877721 9 C 2.502253 1.341210 2.439994 2.918402 3.210359 10 H 3.500182 2.127689 3.390366 4.004284 4.125078 11 C 2.918414 2.439995 1.341210 2.502246 3.691083 12 H 4.004294 3.390366 2.127686 3.500173 4.751918 13 H 3.542785 3.930634 1.088773 2.192328 4.205739 14 H 2.192325 1.088773 3.930636 3.542788 2.509670 15 C 3.791913 3.854993 3.321952 3.508264 4.890784 16 H 3.940050 4.357827 3.278597 3.324995 4.973469 17 C 3.507720 3.322311 3.854796 3.792836 4.568291 18 H 3.324638 3.278866 4.357898 3.941291 4.261598 19 C 4.903793 4.212358 4.211648 4.904134 5.973765 20 H 4.817742 3.915562 3.914764 4.817881 5.818187 21 H 5.956543 5.257375 5.256633 5.956899 7.030115 22 O 4.260577 3.563284 4.396053 4.664548 5.286993 23 O 4.663818 4.396486 3.562586 4.260766 5.765761 6 7 8 9 10 6 H 0.000000 7 H 2.878814 0.000000 8 H 2.275108 1.767610 0.000000 9 C 3.224141 3.689894 3.705071 0.000000 10 H 4.139230 4.750502 4.766546 1.087741 0.000000 11 C 3.703928 3.209632 3.224833 1.461910 2.183403 12 H 4.765178 4.124443 4.139829 2.183406 2.451639 13 H 4.204839 2.510217 2.503000 3.443943 4.302295 14 H 2.503531 4.204589 4.205993 2.126767 2.490885 15 C 3.535812 4.569273 3.075395 3.725359 4.326309 16 H 3.668441 4.262820 2.622287 4.314479 5.063314 17 C 3.073144 4.891892 3.538677 3.451213 3.926461 18 H 2.620589 4.974991 3.671598 3.791399 4.304118 19 C 4.902768 5.973862 4.904802 3.558272 3.549508 20 H 5.049938 5.817763 5.051614 2.979954 2.771335 21 H 5.870830 7.030295 5.872906 4.612748 4.485787 22 O 4.037949 5.766296 4.651193 3.351969 3.422251 23 O 4.648576 5.287308 4.039611 3.827355 4.175649 11 12 13 14 15 11 C 0.000000 12 H 1.087741 0.000000 13 H 2.126768 2.490882 0.000000 14 H 3.443943 4.302293 5.019187 0.000000 15 C 3.450939 3.925803 3.711415 4.531341 0.000000 16 H 3.791297 4.303819 3.431465 5.131486 1.067224 17 C 3.724957 4.325392 4.530776 3.712222 1.345415 18 H 4.314173 5.062522 5.131301 3.432091 2.245053 19 C 3.557631 3.548076 4.691203 4.692558 2.288942 20 H 2.979234 2.769711 4.431076 4.432495 2.976090 21 H 4.612106 4.484321 5.647761 5.649225 3.011223 22 O 3.826721 4.174291 5.109649 3.795334 2.260559 23 O 3.351579 3.421344 3.793950 5.110561 1.403628 16 17 18 19 20 16 H 0.000000 17 C 2.245050 0.000000 18 H 2.899692 1.067224 0.000000 19 C 3.259383 2.288940 3.259378 0.000000 20 H 3.874976 2.976092 3.874986 1.098209 0.000000 21 H 3.919212 3.011218 3.919193 1.096859 1.868765 22 O 3.321179 1.403627 2.064670 1.458307 2.083555 23 O 2.064676 2.260558 3.321178 1.458308 2.083561 21 22 23 21 H 0.000000 22 O 2.082216 0.000000 23 O 2.082214 2.333817 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): 1.7573752 0.8213441 0.7920848 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 364.2344672464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557165389242E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-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 0.000287329 -0.000000541 0.000127434 2 6 0.000356069 -0.000000322 0.000177180 3 6 0.000354745 0.000000537 0.000176369 4 6 0.000290535 0.000000576 0.000129810 5 1 0.000023080 -0.000000215 0.000003727 6 1 0.000018258 0.000000792 0.000013982 7 1 0.000023642 -0.000000075 0.000004660 8 1 0.000019195 -0.000000347 0.000013829 9 6 0.000370986 0.000000321 0.000190088 10 1 0.000034024 0.000000211 0.000017734 11 6 0.000369450 -0.000000109 0.000188957 12 1 0.000033657 -0.000000172 0.000017508 13 1 0.000031695 -0.000000160 0.000016199 14 1 0.000031990 0.000000211 0.000016402 15 6 -0.000492586 -0.000000070 -0.000272218 16 1 -0.000049734 -0.000001106 -0.000027503 17 6 -0.000493002 -0.000000315 -0.000272430 18 1 -0.000049829 0.000001085 -0.000027536 19 6 -0.000205031 -0.000000053 -0.000052227 20 1 -0.000002543 -0.000000027 -0.000021832 21 1 -0.000008439 0.000000020 0.000015818 22 8 -0.000472218 0.000005453 -0.000218175 23 8 -0.000471273 -0.000005691 -0.000217777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493002 RMS 0.000174251 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 = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005931167 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 9.79680 # 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 2.311254 -0.770932 -0.481120 2 6 0 1.501353 -1.420977 0.600936 3 6 0 1.500352 1.421000 0.601755 4 6 0 2.311634 0.772148 -0.479979 5 1 0 3.358163 -1.133805 -0.399091 6 1 0 1.947045 -1.136026 -1.463799 7 1 0 3.358581 1.134413 -0.395590 8 1 0 1.949320 1.138842 -1.462748 9 6 0 0.823051 -0.731445 1.530055 10 1 0 0.246009 -1.226666 2.307843 11 6 0 0.822327 0.730455 1.530325 12 1 0 0.244443 1.224823 2.308029 13 1 0 1.500833 2.509617 0.583012 14 1 0 1.502900 -2.509586 0.581791 15 6 0 -1.107464 0.672766 -1.358107 16 1 0 -0.637909 1.449939 -1.918923 17 6 0 -1.107449 -0.672656 -1.358297 18 1 0 -0.637915 -1.449666 -1.919358 19 6 0 -2.472021 -0.000205 0.351937 20 1 0 -2.071937 -0.000339 1.374717 21 1 0 -3.564063 -0.000211 0.249472 22 8 0 -1.945851 -1.166999 -0.346961 23 8 0 -1.945899 1.166800 -0.346647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499781 0.000000 3 C 2.575800 2.841977 0.000000 4 C 1.543080 2.575797 1.499779 0.000000 5 H 1.111046 2.128442 3.313636 2.175873 0.000000 6 H 1.109775 2.131424 3.317292 2.177603 1.767728 7 H 2.175902 3.312458 2.128343 1.111060 2.268221 8 H 2.177574 3.318454 2.131516 1.109762 2.877695 9 C 2.502226 1.341198 2.439979 2.918375 3.210965 10 H 3.500178 2.127716 3.390316 4.004250 4.125727 11 C 2.918386 2.439980 1.341198 2.502218 3.691691 12 H 4.004260 3.390316 2.127713 3.500169 4.752565 13 H 3.542762 3.930635 1.088778 2.192293 4.205797 14 H 2.192289 1.088778 3.930637 3.542765 2.509364 15 C 3.813267 3.876537 3.346882 3.531462 4.911745 16 H 3.961958 4.378161 3.305573 3.351085 4.995420 17 C 3.530812 3.347302 3.876316 3.814320 4.590690 18 H 3.350643 3.305930 4.378232 3.963346 4.287147 19 C 4.916069 4.227091 4.226344 4.916501 5.986664 20 H 4.821857 3.922416 3.921596 4.822067 5.823841 21 H 5.970522 5.272622 5.271835 5.970968 7.044351 22 O 4.277594 3.584164 4.412948 4.680188 5.304374 23 O 4.679342 4.413395 3.583397 4.277864 5.781749 6 7 8 9 10 6 H 0.000000 7 H 2.878958 0.000000 8 H 2.274869 1.767728 0.000000 9 C 3.223385 3.690319 3.704501 0.000000 10 H 4.138480 4.750931 4.765947 1.087738 0.000000 11 C 3.703177 3.210127 3.224187 1.461901 2.183346 12 H 4.764362 4.124995 4.139174 2.183349 2.451489 13 H 4.204670 2.509995 2.503058 3.443946 4.302259 14 H 2.503671 4.204468 4.206002 2.126778 2.490966 15 C 3.551468 4.591854 3.093882 3.747022 4.344987 16 H 3.684609 4.288593 2.645493 4.334546 5.080460 17 C 3.091242 4.913017 3.554754 3.474603 3.947070 18 H 2.643468 4.997131 3.688177 3.814278 4.324382 19 C 4.910716 5.986826 4.913122 3.574937 3.566155 20 H 5.049670 5.823416 5.051678 2.989916 2.783428 21 H 5.881979 7.044606 5.884431 4.628321 4.500858 22 O 4.050052 5.782375 4.661999 3.373383 3.443224 23 O 4.658975 5.304805 4.052061 3.846093 4.192786 11 12 13 14 15 11 C 0.000000 12 H 1.087737 0.000000 13 H 2.126779 2.490963 0.000000 14 H 3.443946 4.302257 5.019203 0.000000 15 C 3.474257 3.946261 3.734325 4.550227 0.000000 16 H 3.814086 4.323927 3.457863 5.149220 1.067237 17 C 3.746585 4.343960 4.549580 3.735261 1.345422 18 H 4.334230 5.079591 5.148982 3.458651 2.245038 19 C 3.574240 3.564572 4.704910 4.706360 2.288921 20 H 2.989153 2.781674 4.437495 4.438976 2.975164 21 H 4.627620 4.499232 5.662478 5.664054 3.011990 22 O 3.845431 4.191321 5.124644 3.815626 2.260540 23 O 3.372906 3.442132 3.814104 5.125624 1.403600 16 17 18 19 20 16 H 0.000000 17 C 2.245035 0.000000 18 H 2.899605 1.067237 0.000000 19 C 3.259401 2.288919 3.259396 0.000000 20 H 3.873991 2.975166 3.874002 1.098247 0.000000 21 H 3.920108 3.011985 3.920087 1.096838 1.868854 22 O 3.321165 1.403600 2.064710 1.458328 2.083547 23 O 2.064717 2.260538 3.321164 1.458330 2.083553 21 22 23 21 H 0.000000 22 O 2.082243 0.000000 23 O 2.082241 2.333798 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): 1.7545191 0.8139536 0.7857854 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 363.7230955232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558175881525E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-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 0.000249417 -0.000000558 0.000110055 2 6 0.000308475 -0.000000240 0.000152629 3 6 0.000306791 0.000000470 0.000151603 4 6 0.000253295 0.000000537 0.000112937 5 1 0.000019871 -0.000000194 0.000003266 6 1 0.000016120 0.000000759 0.000012181 7 1 0.000020580 -0.000000155 0.000004403 8 1 0.000017254 -0.000000215 0.000011966 9 6 0.000323066 0.000000244 0.000165183 10 1 0.000029667 0.000000173 0.000015371 11 6 0.000321162 -0.000000021 0.000163779 12 1 0.000029213 -0.000000125 0.000015098 13 1 0.000027227 -0.000000139 0.000013796 14 1 0.000027596 0.000000199 0.000014048 15 6 -0.000428165 -0.000000054 -0.000234534 16 1 -0.000043483 -0.000001105 -0.000023455 17 6 -0.000428636 -0.000000342 -0.000234795 18 1 -0.000043585 0.000001089 -0.000023487 19 6 -0.000181576 -0.000000062 -0.000049279 20 1 -0.000003667 -0.000000031 -0.000019372 21 1 -0.000007101 0.000000021 0.000012553 22 8 -0.000407277 0.000004985 -0.000187197 23 8 -0.000406242 -0.000005235 -0.000186746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428636 RMS 0.000150995 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 = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006223875 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 10.05465 # 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 2.319057 -0.770925 -0.477669 2 6 0 1.510957 -1.420968 0.605709 3 6 0 1.509895 1.420998 0.606482 4 6 0 2.319584 0.772148 -0.476421 5 1 0 3.366040 -1.133997 -0.397820 6 1 0 1.952605 -1.135813 -1.459631 7 1 0 3.366650 1.134411 -0.393810 8 1 0 1.955425 1.138835 -1.458549 9 6 0 0.833152 -0.731436 1.535176 10 1 0 0.257039 -1.226588 2.313691 11 6 0 0.832357 0.730455 1.535392 12 1 0 0.255282 1.224755 2.313735 13 1 0 1.510907 2.509626 0.588105 14 1 0 1.513136 -2.509588 0.587006 15 6 0 -1.120742 0.672762 -1.365534 16 1 0 -0.653415 1.449890 -1.928298 17 6 0 -1.120743 -0.672666 -1.365733 18 1 0 -0.653465 -1.449635 -1.928757 19 6 0 -2.477822 -0.000207 0.350426 20 1 0 -2.072108 -0.000351 1.371022 21 1 0 -3.570381 -0.000201 0.253840 22 8 0 -1.955380 -1.166994 -0.351318 23 8 0 -1.955402 1.166788 -0.350991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499762 0.000000 3 C 2.575782 2.841967 0.000000 4 C 1.543074 2.575779 1.499760 0.000000 5 H 1.111022 2.128557 3.313894 2.175922 0.000000 6 H 1.109811 2.131196 3.316941 2.177543 1.767837 7 H 2.175957 3.312491 2.128439 1.111039 2.268411 8 H 2.177508 3.318328 2.131306 1.109796 2.877628 9 C 2.502203 1.341187 2.439965 2.918350 3.211549 10 H 3.500176 2.127745 3.390269 4.004218 4.126348 11 C 2.918362 2.439966 1.341188 2.502194 3.692295 12 H 4.004228 3.390269 2.127741 3.500167 4.753216 13 H 3.542739 3.930634 1.088783 2.192260 4.205896 14 H 2.192257 1.088783 3.930636 3.542743 2.509061 15 C 3.834678 3.898120 3.371788 3.554749 4.932754 16 H 3.983961 4.398582 3.332545 3.377278 5.017456 17 C 3.553948 3.372297 3.897862 3.835912 4.613124 18 H 3.376713 3.333026 4.398647 3.985551 4.312751 19 C 4.928468 4.241944 4.241141 4.929027 5.999673 20 H 4.826363 3.929659 3.928805 4.826672 5.829873 21 H 5.984530 5.287947 5.287095 5.985105 7.058618 22 O 4.294607 3.604982 4.429810 4.695875 5.321726 23 O 4.694868 4.430282 3.604118 4.294994 5.797720 6 7 8 9 10 6 H 0.000000 7 H 2.879134 0.000000 8 H 2.274649 1.767836 0.000000 9 C 3.222665 3.690662 3.704025 0.000000 10 H 4.137770 4.751269 4.765452 1.087735 0.000000 11 C 3.702443 3.210552 3.223623 1.461892 2.183291 12 H 4.763558 4.125479 4.138599 2.183294 2.451343 13 H 4.204467 2.509812 2.503090 3.443949 4.302224 14 H 2.503820 4.204312 4.206056 2.126789 2.491046 15 C 3.567248 4.614548 3.112664 3.768766 4.363772 16 H 3.700925 4.314523 2.668983 4.354736 5.097738 17 C 3.109468 4.934254 3.571130 3.498062 3.967780 18 H 2.666489 5.019430 3.705075 3.837275 4.344782 19 C 4.918799 5.999925 4.921736 3.591779 3.582999 20 H 5.049771 5.829444 5.052252 3.000329 2.795927 21 H 5.893129 7.058980 5.896118 4.644097 4.516210 22 O 4.062226 5.798472 4.673030 3.394774 3.464192 23 O 4.669429 5.322323 4.064731 3.864831 4.209950 11 12 13 14 15 11 C 0.000000 12 H 1.087734 0.000000 13 H 2.126789 2.491042 0.000000 14 H 3.443949 4.302222 5.019215 0.000000 15 C 3.497613 3.966757 3.757173 4.569145 0.000000 16 H 3.836959 4.344107 3.484195 5.167027 1.067251 17 C 3.768273 4.362584 4.568376 3.758297 1.345429 18 H 4.354399 5.096756 5.166706 3.485216 2.245025 19 C 3.591002 3.581197 4.718655 4.720245 2.288902 20 H 2.999502 2.793982 4.444203 4.445777 2.974377 21 H 4.643310 4.514353 5.677187 5.678924 3.012637 22 O 3.864126 4.208325 5.139572 3.835834 2.260521 23 O 3.394176 3.462839 3.834112 5.140656 1.403573 16 17 18 19 20 16 H 0.000000 17 C 2.245022 0.000000 18 H 2.899525 1.067251 0.000000 19 C 3.259421 2.288901 3.259416 0.000000 20 H 3.873165 2.974380 3.873179 1.098280 0.000000 21 H 3.920865 3.012632 3.920840 1.096820 1.868935 22 O 3.321153 1.403573 2.064748 1.458349 2.083540 23 O 2.064755 2.260520 3.321153 1.458351 2.083546 21 22 23 21 H 0.000000 22 O 2.082270 0.000000 23 O 2.082268 2.333782 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): 1.7517377 0.8066408 0.7795216 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 363.2149244927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559049172062E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-08 Max=6.15D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-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 0.000215160 -0.000000570 0.000094501 2 6 0.000265540 -0.000000173 0.000130654 3 6 0.000263359 0.000000422 0.000129348 4 6 0.000219989 0.000000470 0.000098090 5 1 0.000016960 -0.000000196 0.000002816 6 1 0.000014129 0.000000757 0.000010580 7 1 0.000017879 -0.000000233 0.000004238 8 1 0.000015536 -0.000000072 0.000010273 9 6 0.000279123 0.000000189 0.000142345 10 1 0.000025666 0.000000141 0.000013203 11 6 0.000276709 0.000000056 0.000140562 12 1 0.000025087 -0.000000079 0.000012865 13 1 0.000023202 -0.000000114 0.000011651 14 1 0.000023675 0.000000191 0.000011973 15 6 -0.000370171 -0.000000048 -0.000200903 16 1 -0.000037869 -0.000001113 -0.000019840 17 6 -0.000370698 -0.000000372 -0.000201205 18 1 -0.000037985 0.000001104 -0.000019875 19 6 -0.000158699 -0.000000073 -0.000045210 20 1 -0.000004284 -0.000000036 -0.000017210 21 1 -0.000005693 0.000000022 0.000010002 22 8 -0.000348891 0.000004626 -0.000159698 23 8 -0.000347725 -0.000004898 -0.000159163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370698 RMS 0.000129987 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 = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006660751 at pt 143 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 10.31250 # 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 2.326875 -0.770918 -0.474227 2 6 0 1.520557 -1.420958 0.610457 3 6 0 1.519404 1.420998 0.611160 4 6 0 2.327618 0.772150 -0.472820 5 1 0 3.373914 -1.134229 -0.396559 6 1 0 1.958190 -1.135559 -1.455485 7 1 0 3.374808 1.134353 -0.391794 8 1 0 1.961820 1.138886 -1.454356 9 6 0 0.843277 -0.731426 1.540294 10 1 0 0.268101 -1.226512 2.319538 11 6 0 0.842373 0.730457 1.540430 12 1 0 0.266056 1.224691 2.319371 13 1 0 1.520867 2.509635 0.593092 14 1 0 1.523343 -2.509589 0.592177 15 6 0 -1.134058 0.672758 -1.372949 16 1 0 -0.668992 1.449843 -1.937669 17 6 0 -1.134082 -0.672678 -1.373161 18 1 0 -0.669101 -1.449609 -1.938162 19 6 0 -2.483702 -0.000210 0.348845 20 1 0 -2.072594 -0.000368 1.367313 21 1 0 -3.576732 -0.000186 0.257918 22 8 0 -1.964870 -1.166991 -0.355621 23 8 0 -1.964856 1.166777 -0.355276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499745 0.000000 3 C 2.575766 2.841957 0.000000 4 C 1.543069 2.575763 1.499742 0.000000 5 H 1.110999 2.128668 3.314195 2.175967 0.000000 6 H 1.109846 2.130983 3.316556 2.177489 1.767937 7 H 2.176010 3.312456 2.128522 1.111019 2.268587 8 H 2.177446 3.318277 2.131121 1.109827 2.877498 9 C 2.502182 1.341178 2.439953 2.918328 3.212129 10 H 3.500177 2.127773 3.390225 4.004188 4.126958 11 C 2.918341 2.439953 1.341179 2.502172 3.692923 12 H 4.004200 3.390224 2.127769 3.500166 4.753899 13 H 3.542718 3.930632 1.088788 2.192230 4.206059 14 H 2.192226 1.088788 3.930635 3.542723 2.508750 15 C 3.856158 3.919761 3.396677 3.578171 4.953822 16 H 4.006078 4.419114 3.359530 3.403634 5.039597 17 C 3.577144 3.397319 3.919439 3.857656 4.635603 18 H 3.402881 3.360191 4.419161 4.007963 4.338431 19 C 4.940960 4.256883 4.255995 4.941707 6.012761 20 H 4.831184 3.937213 3.936306 4.831640 5.836210 21 H 5.998552 5.303323 5.302372 5.999319 7.072897 22 O 4.311613 3.625742 4.446630 4.711629 5.339041 23 O 4.710389 4.447147 3.624734 4.312178 5.813673 6 7 8 9 10 6 H 0.000000 7 H 2.879366 0.000000 8 H 2.274448 1.767935 0.000000 9 C 3.221963 3.690900 3.703664 0.000000 10 H 4.137085 4.751487 4.765088 1.087731 0.000000 11 C 3.701698 3.210895 3.223153 1.461884 2.183237 12 H 4.762734 4.125883 4.138114 2.183241 2.451203 13 H 4.204208 2.509680 2.503085 3.443952 4.302190 14 H 2.503990 4.204097 4.206177 2.126800 2.491124 15 C 3.583129 4.637413 3.131830 3.790590 4.382663 16 H 3.717377 4.340689 2.692853 4.375057 5.115157 17 C 3.127808 4.955657 3.587891 3.521593 3.988594 18 H 2.689659 5.041956 3.722381 3.860405 4.365333 19 C 4.926969 6.013145 4.930693 3.608741 3.599981 20 H 5.050155 5.835772 5.053337 3.011092 2.808739 21 H 5.904251 7.073415 5.908038 4.660008 4.531765 22 O 4.074443 5.814606 4.684354 3.416123 3.485137 23 O 4.679904 5.339887 4.077688 3.883551 4.227122 11 12 13 14 15 11 C 0.000000 12 H 1.087730 0.000000 13 H 2.126800 2.491119 0.000000 14 H 3.443952 4.302187 5.019225 0.000000 15 C 3.520992 3.987252 3.779956 4.588119 0.000000 16 H 3.859911 4.364333 3.510469 5.184936 1.067266 17 C 3.790010 4.381232 4.587159 3.781363 1.345436 18 H 4.374682 5.113999 5.184480 3.511835 2.245015 19 C 3.607841 3.597849 4.732394 4.734195 2.288886 20 H 3.010167 2.806505 4.451124 4.452841 2.973716 21 H 4.659094 4.529562 5.691842 5.693821 3.013177 22 O 3.882773 4.225252 5.154416 3.855972 2.260504 23 O 3.415349 3.483397 3.853951 5.155664 1.403546 16 17 18 19 20 16 H 0.000000 17 C 2.245011 0.000000 18 H 2.899452 1.067265 0.000000 19 C 3.259444 2.288885 3.259438 0.000000 20 H 3.872483 2.973719 3.872501 1.098310 0.000000 21 H 3.921497 3.013171 3.921468 1.096806 1.869007 22 O 3.321144 1.403546 2.064782 1.458369 2.083535 23 O 2.064790 2.260503 3.321142 1.458371 2.083542 21 22 23 21 H 0.000000 22 O 2.082298 0.000000 23 O 2.082295 2.333768 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): 1.7490302 0.7994077 0.7732963 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 362.7101316362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000364 0.000000 0.000175 Rot= 1.000000 -0.000001 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559798688941E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-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 0.000184162 -0.000000586 0.000080507 2 6 0.000227009 -0.000000113 0.000111094 3 6 0.000224107 0.000000401 0.000109378 4 6 0.000190394 0.000000374 0.000085133 5 1 0.000014299 -0.000000224 0.000002342 6 1 0.000012244 0.000000802 0.000009172 7 1 0.000015531 -0.000000322 0.000004185 8 1 0.000014052 0.000000091 0.000008727 9 6 0.000239049 0.000000156 0.000121549 10 1 0.000022022 0.000000117 0.000011233 11 6 0.000235901 0.000000124 0.000119216 12 1 0.000021260 -0.000000034 0.000010803 13 1 0.000019578 -0.000000088 0.000009737 14 1 0.000020200 0.000000185 0.000010158 15 6 -0.000318140 -0.000000051 -0.000170939 16 1 -0.000032850 -0.000001132 -0.000016614 17 6 -0.000318751 -0.000000406 -0.000171312 18 1 -0.000032989 0.000001137 -0.000016654 19 6 -0.000136686 -0.000000094 -0.000040420 20 1 -0.000004519 -0.000000046 -0.000015333 21 1 -0.000004239 0.000000026 0.000008025 22 8 -0.000296499 0.000004364 -0.000135314 23 8 -0.000295136 -0.000004681 -0.000134671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318751 RMS 0.000111065 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007290522 at pt 143 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 10.57035 # 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 2.334697 -0.770910 -0.470799 2 6 0 1.530161 -1.420947 0.615187 3 6 0 1.528862 1.421000 0.615780 4 6 0 2.335777 0.772152 -0.469146 5 1 0 3.381767 -1.134535 -0.395365 6 1 0 1.963739 -1.135231 -1.451357 7 1 0 3.383101 1.134206 -0.389425 8 1 0 1.968628 1.139027 -1.450157 9 6 0 0.853411 -0.731415 1.545399 10 1 0 0.279186 -1.226435 2.325381 11 6 0 0.852337 0.730461 1.545409 12 1 0 0.276693 1.224633 2.324882 13 1 0 1.530685 2.509645 0.597950 14 1 0 1.533548 -2.509587 0.597327 15 6 0 -1.147428 0.672750 -1.380367 16 1 0 -0.684667 1.449796 -1.947060 17 6 0 -1.147485 -0.672693 -1.380598 18 1 0 -0.684861 -1.449591 -1.947602 19 6 0 -2.489621 -0.000214 0.347227 20 1 0 -2.073299 -0.000393 1.363603 21 1 0 -3.583083 -0.000166 0.261795 22 8 0 -1.974316 -1.166991 -0.359870 23 8 0 -1.974253 1.166765 -0.359497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499730 0.000000 3 C 2.575751 2.841947 0.000000 4 C 1.543064 2.575748 1.499726 0.000000 5 H 1.110976 2.128778 3.314579 2.176004 0.000000 6 H 1.109881 2.130781 3.316096 2.177444 1.768029 7 H 2.176061 3.312316 2.128589 1.111002 2.268749 8 H 2.177387 3.318338 2.130962 1.109855 2.877262 9 C 2.502164 1.341171 2.439941 2.918307 3.212734 10 H 3.500178 2.127801 3.390182 4.004160 4.127580 11 C 2.918322 2.439941 1.341171 2.502152 3.693621 12 H 4.004174 3.390181 2.127796 3.500165 4.754672 13 H 3.542697 3.930629 1.088792 2.192201 4.206332 14 H 2.192197 1.088792 3.930633 3.542704 2.508410 15 C 3.877715 3.941482 3.421550 3.601794 4.974949 16 H 4.028331 4.439790 3.386545 3.430235 5.061858 17 C 3.600413 3.422400 3.941053 3.879618 4.658123 18 H 3.429182 3.387481 4.439796 4.030661 4.364192 19 C 4.953502 4.271876 4.270851 4.954541 6.025888 20 H 4.836234 3.944999 3.944003 4.836915 5.842773 21 H 6.012559 5.318718 5.317612 6.013622 7.087157 22 O 4.328601 3.646448 4.463389 4.727486 5.356299 23 O 4.725889 4.463986 3.645218 4.329446 5.829599 6 7 8 9 10 6 H 0.000000 7 H 2.879694 0.000000 8 H 2.274264 1.768024 0.000000 9 C 3.221249 3.690991 3.703460 0.000000 10 H 4.136398 4.751535 4.764904 1.087728 0.000000 11 C 3.700896 3.211130 3.222801 1.461876 2.183186 12 H 4.761834 4.126185 4.137740 2.183190 2.451070 13 H 4.203845 2.509619 2.503024 3.443955 4.302157 14 H 2.504201 4.203778 4.206408 2.126811 2.491200 15 C 3.599055 4.660537 3.151522 3.812498 4.401671 16 H 3.733917 4.367214 2.717253 4.395524 5.132736 17 C 3.146214 4.977300 3.605180 3.545206 4.009526 18 H 2.712962 5.064804 3.740240 3.883699 4.386066 19 C 4.935137 6.026477 4.940085 3.625759 3.617044 20 H 5.050696 5.842322 5.054967 3.022097 2.821770 21 H 5.915276 7.087919 5.920306 4.675985 4.547444 22 O 4.086640 5.830806 4.696089 3.437414 3.506049 23 O 4.690322 5.357536 4.091041 3.902230 4.244286 11 12 13 14 15 11 C 0.000000 12 H 1.087727 0.000000 13 H 2.126811 2.491193 0.000000 14 H 3.443955 4.302155 5.019233 0.000000 15 C 3.544370 4.007688 3.802658 4.607188 0.000000 16 H 3.882932 4.384564 3.536684 5.202989 1.067281 17 C 3.811777 4.399853 4.605921 3.804511 1.345443 18 H 4.395081 5.131295 5.202310 3.538587 2.245007 19 C 3.624667 3.614396 4.746062 4.748199 2.288874 20 H 3.021018 2.819080 4.458162 4.460110 2.973168 21 H 4.674872 4.544704 5.706379 5.708738 3.013623 22 O 3.901331 4.242028 5.169149 3.876068 2.260488 23 O 3.436370 3.503712 3.873579 5.170662 1.403519 16 17 18 19 20 16 H 0.000000 17 C 2.245003 0.000000 18 H 2.899387 1.067280 0.000000 19 C 3.259469 2.288872 3.259462 0.000000 20 H 3.871929 2.973172 3.871952 1.098337 0.000000 21 H 3.922020 3.013616 3.921984 1.096794 1.869071 22 O 3.321136 1.403519 2.064813 1.458388 2.083532 23 O 2.064823 2.260486 3.321134 1.458390 2.083541 21 22 23 21 H 0.000000 22 O 2.082325 0.000000 23 O 2.082322 2.333757 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): 1.7463961 0.7922563 0.7671129 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 362.2089226231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 -0.000001 -0.000030 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560436916151E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.23D-08 Max=6.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-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 0.000155981 -0.000000622 0.000067767 2 6 0.000192654 -0.000000063 0.000093795 3 6 0.000188653 0.000000404 0.000091457 4 6 0.000164394 0.000000224 0.000074009 5 1 0.000011810 -0.000000283 0.000001787 6 1 0.000010409 0.000000920 0.000007972 7 1 0.000013534 -0.000000441 0.000004277 8 1 0.000012842 0.000000300 0.000007310 9 6 0.000202805 0.000000157 0.000102803 10 1 0.000018743 0.000000107 0.000009470 11 6 0.000198505 0.000000181 0.000099632 12 1 0.000017704 0.000000010 0.000008894 13 1 0.000016300 -0.000000051 0.000008017 14 1 0.000017154 0.000000194 0.000008591 15 6 -0.000271634 -0.000000071 -0.000144299 16 1 -0.000028392 -0.000001168 -0.000013738 17 6 -0.000272384 -0.000000454 -0.000144788 18 1 -0.000028557 0.000001190 -0.000013777 19 6 -0.000115741 -0.000000126 -0.000035238 20 1 -0.000004474 -0.000000059 -0.000013735 21 1 -0.000002750 0.000000029 0.000006508 22 8 -0.000249612 0.000004198 -0.000113768 23 8 -0.000247942 -0.000004576 -0.000112943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272384 RMS 0.000094084 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 = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008196921 at pt 191 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 10.82820 # 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 2.342495 -0.770901 -0.467405 2 6 0 1.539783 -1.420932 0.619913 3 6 0 1.538241 1.421005 0.620320 4 6 0 2.344130 0.772157 -0.465347 5 1 0 3.389552 -1.134983 -0.394374 6 1 0 1.969104 -1.134758 -1.447252 7 1 0 3.391611 1.133903 -0.386491 8 1 0 1.976075 1.139328 -1.445935 9 6 0 0.863548 -0.731399 1.550489 10 1 0 0.290313 -1.226356 2.331234 11 6 0 0.862193 0.730470 1.550290 12 1 0 0.287076 1.224584 2.330184 13 1 0 1.540296 2.509655 0.602635 14 1 0 1.543807 -2.509582 0.602498 15 6 0 -1.160873 0.672739 -1.387804 16 1 0 -0.700474 1.449747 -1.956498 17 6 0 -1.160977 -0.672711 -1.388064 18 1 0 -0.700796 -1.449581 -1.957119 19 6 0 -2.495529 -0.000220 0.345607 20 1 0 -2.074112 -0.000433 1.359906 21 1 0 -3.589390 -0.000137 0.265570 22 8 0 -1.983714 -1.166995 -0.364061 23 8 0 -1.983578 1.166752 -0.363646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499717 0.000000 3 C 2.575737 2.841937 0.000000 4 C 1.543060 2.575734 1.499711 0.000000 5 H 1.110953 2.128894 3.315121 2.176035 0.000000 6 H 1.109915 2.130583 3.315482 2.177408 1.768113 7 H 2.176113 3.311993 2.128633 1.110989 2.268900 8 H 2.177328 3.318586 2.130834 1.109879 2.876836 9 C 2.502148 1.341164 2.439931 2.918287 3.213420 10 H 3.500182 2.127828 3.390143 4.004133 4.128265 11 C 2.918305 2.439931 1.341164 2.502133 3.694480 12 H 4.004150 3.390141 2.127822 3.500165 4.755642 13 H 3.542676 3.930625 1.088796 2.192175 4.206799 14 H 2.192170 1.088796 3.930631 3.542685 2.507997 15 C 3.899335 3.963323 3.446401 3.625721 4.996111 16 H 4.050720 4.460655 3.413599 3.457205 5.084227 17 C 3.623751 3.447595 3.962705 3.901900 4.680644 18 H 3.455643 3.414982 4.460576 4.053772 4.389998 19 C 4.966026 4.286888 4.285632 4.967546 6.038993 20 H 4.841396 3.952929 3.951780 4.842448 5.849472 21 H 6.026491 5.334101 5.332738 6.028046 7.101340 22 O 4.345533 3.667113 4.480057 4.743501 5.373447 23 O 4.741326 4.480799 3.665520 4.346849 5.845463 6 7 8 9 10 6 H 0.000000 7 H 2.880202 0.000000 8 H 2.274097 1.768105 0.000000 9 C 3.220467 3.690846 3.703497 0.000000 10 H 4.135660 4.751305 4.765004 1.087724 0.000000 11 C 3.699944 3.211205 3.222618 1.461870 2.183138 12 H 4.760750 4.126340 4.137519 2.183143 2.450943 13 H 4.203292 2.509667 2.502866 3.443958 4.302127 14 H 2.504494 4.203268 4.206837 2.126823 2.491273 15 C 3.614877 4.684059 3.171990 3.834508 4.420831 16 H 3.750419 4.394296 2.742434 4.416166 5.150518 17 C 3.164554 4.999306 3.623248 3.568927 4.030626 18 H 2.736319 5.088129 3.758908 3.907207 4.407050 19 C 4.943123 6.039919 4.950094 3.642769 3.634149 20 H 5.051181 5.848996 5.057254 3.033230 2.834938 21 H 5.926043 7.102507 5.933130 4.691953 4.563188 22 O 4.098672 5.847115 4.708450 3.458634 3.526945 23 O 4.700515 5.375338 4.104991 3.920843 4.261446 11 12 13 14 15 11 C 0.000000 12 H 1.087723 0.000000 13 H 2.126822 2.491264 0.000000 14 H 3.443958 4.302124 5.019238 0.000000 15 C 3.567706 4.027968 3.825235 4.626420 0.000000 16 H 3.906001 4.404724 3.562810 5.221259 1.067296 17 C 3.833544 4.418365 4.624631 3.827831 1.345450 18 H 4.415594 5.148593 5.220190 3.565597 2.245001 19 C 3.641355 3.630645 4.759561 4.762261 2.288863 20 H 3.031889 2.831487 4.465193 4.467532 2.972722 21 H 4.690510 4.559558 5.720695 5.723684 3.013985 22 O 3.919732 4.258532 5.183716 3.896175 2.260474 23 O 3.457152 3.523625 3.892913 5.185683 1.403493 16 17 18 19 20 16 H 0.000000 17 C 2.244996 0.000000 18 H 2.899328 1.067294 0.000000 19 C 3.259496 2.288861 3.259487 0.000000 20 H 3.871490 2.972728 3.871522 1.098360 0.000000 21 H 3.922447 3.013976 3.922399 1.096786 1.869128 22 O 3.321130 1.403494 2.064840 1.458406 2.083531 23 O 2.064853 2.260470 3.321126 1.458409 2.083542 21 22 23 21 H 0.000000 22 O 2.082352 0.000000 23 O 2.082349 2.333747 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): 1.7438348 0.7851901 0.7609760 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 361.7115856221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000361 0.000000 0.000169 Rot= 1.000000 -0.000002 -0.000029 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560975495192E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-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 0.000130021 -0.000000696 0.000055863 2 6 0.000162382 -0.000000003 0.000078663 3 6 0.000156571 0.000000452 0.000075316 4 6 0.000142073 0.000000002 0.000064783 5 1 0.000009343 -0.000000382 0.000001038 6 1 0.000008536 0.000001181 0.000007048 7 1 0.000011893 -0.000000641 0.000004606 8 1 0.000012001 0.000000579 0.000006018 9 6 0.000170394 0.000000206 0.000086191 10 1 0.000015870 0.000000116 0.000007927 11 6 0.000164206 0.000000227 0.000081606 12 1 0.000014362 0.000000058 0.000007114 13 1 0.000013306 -0.000000016 0.000006448 14 1 0.000014540 0.000000218 0.000007272 15 6 -0.000230257 -0.000000107 -0.000120661 16 1 -0.000024456 -0.000001217 -0.000011165 17 6 -0.000231224 -0.000000525 -0.000121331 18 1 -0.000024667 0.000001276 -0.000011203 19 6 -0.000095985 -0.000000188 -0.000029910 20 1 -0.000004235 -0.000000079 -0.000012417 21 1 -0.000001223 0.000000033 0.000005357 22 8 -0.000207809 0.000004119 -0.000094836 23 8 -0.000205645 -0.000004613 -0.000093728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231224 RMS 0.000078912 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009526754 at pt 192 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 11.08605 # 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 2.350179 -0.770887 -0.464107 2 6 0 1.549460 -1.420912 0.624668 3 6 0 1.547481 1.421015 0.624740 4 6 0 2.352804 0.772164 -0.461326 5 1 0 3.397142 -1.135720 -0.393917 6 1 0 1.973926 -1.133990 -1.443180 7 1 0 3.400498 1.133293 -0.382565 8 1 0 1.984614 1.139934 -1.441660 9 6 0 0.873701 -0.731375 1.555578 10 1 0 0.301561 -1.226270 2.337160 11 6 0 0.871841 0.730488 1.555004 12 1 0 0.296992 1.224549 2.335124 13 1 0 1.549567 2.509669 0.607047 14 1 0 1.554238 -2.509571 0.607785 15 6 0 -1.174411 0.672721 -1.395279 16 1 0 -0.716447 1.449693 -1.966014 17 6 0 -1.174592 -0.672736 -1.395588 18 1 0 -0.716977 -1.449583 -1.966768 19 6 0 -2.501361 -0.000233 0.344031 20 1 0 -2.074898 -0.000499 1.356241 21 1 0 -3.595595 -0.000091 0.269362 22 8 0 -1.993054 -1.167006 -0.368192 23 8 0 -1.992801 1.166734 -0.367706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499705 0.000000 3 C 2.575723 2.841928 0.000000 4 C 1.543056 2.575719 1.499697 0.000000 5 H 1.110928 2.129033 3.315992 2.176054 0.000000 6 H 1.109953 2.130374 3.314544 2.177386 1.768191 7 H 2.176171 3.311318 2.128642 1.110981 2.269044 8 H 2.177266 3.319187 2.130751 1.109898 2.876039 9 C 2.502135 1.341159 2.439923 2.918266 3.214309 10 H 3.500187 2.127855 3.390106 4.004106 4.129117 11 C 2.918291 2.439921 1.341159 2.502114 3.695697 12 H 4.004127 3.390103 2.127847 3.500163 4.757044 13 H 3.542654 3.930620 1.088799 2.192152 4.207650 14 H 2.192144 1.088800 3.930628 3.542668 2.507423 15 C 3.920947 3.985343 3.471184 3.650124 5.017199 16 H 4.073193 4.481779 3.440669 3.484744 5.106610 17 C 3.647095 3.472990 3.984370 3.924679 4.703026 18 H 3.482250 3.442832 4.481519 4.077508 4.415693 19 C 4.978397 4.301887 4.300216 4.980774 6.051961 20 H 4.846491 3.960902 3.959473 4.848207 5.856194 21 H 6.040227 5.349446 5.347623 6.042660 7.115334 22 O 4.362314 3.687769 4.496571 4.759783 5.390348 23 O 4.756590 4.497591 3.685540 4.364486 5.861183 6 7 8 9 10 6 H 0.000000 7 H 2.881074 0.000000 8 H 2.273949 1.768178 0.000000 9 C 3.219495 3.690269 3.703966 0.000000 10 H 4.134767 4.750564 4.765613 1.087721 0.000000 11 C 3.698645 3.211001 3.222717 1.461864 2.183092 12 H 4.759243 4.126246 4.137550 2.183099 2.450825 13 H 4.202351 2.509917 2.502526 3.443962 4.302099 14 H 2.504960 4.202372 4.207652 2.126834 2.491345 15 C 3.630223 4.708238 3.193725 3.856658 4.440244 16 H 3.766547 4.422291 2.768868 4.437031 5.168601 17 C 3.182481 5.021892 3.642592 3.592816 4.052016 18 H 2.759474 5.112196 3.778880 3.931030 4.428440 19 C 4.950527 6.053491 4.961113 3.659707 3.651315 20 H 5.051192 5.855672 5.060482 3.044364 2.848205 21 H 5.936168 7.117225 5.946931 4.707838 4.578988 22 O 4.110184 5.863615 4.721880 3.479792 3.547915 23 O 4.710084 5.393423 4.119943 3.939374 4.278652 11 12 13 14 15 11 C 0.000000 12 H 1.087720 0.000000 13 H 2.126833 2.491330 0.000000 14 H 3.443962 4.302095 5.019242 0.000000 15 C 3.590912 4.047894 3.847563 4.645942 0.000000 16 H 3.929056 4.424651 3.588734 5.239869 1.067312 17 C 3.855245 4.436605 4.643198 3.851491 1.345457 18 H 4.436206 5.165790 5.238074 3.593093 2.244998 19 C 3.657717 3.646275 4.772714 4.776424 2.288856 20 H 3.042551 2.843382 4.472023 4.475071 2.972368 21 H 4.705805 4.573768 5.734599 5.738711 3.014273 22 O 3.937865 4.274548 5.197999 3.916414 2.260460 23 O 3.477541 3.542850 3.911776 5.200797 1.403467 16 17 18 19 20 16 H 0.000000 17 C 2.244992 0.000000 18 H 2.899276 1.067309 0.000000 19 C 3.259526 2.288854 3.259514 0.000000 20 H 3.871154 2.972376 3.871199 1.098381 0.000000 21 H 3.922789 3.014261 3.922722 1.096779 1.869178 22 O 3.321125 1.403469 2.064865 1.458423 2.083532 23 O 2.064882 2.260455 3.321120 1.458428 2.083547 21 22 23 21 H 0.000000 22 O 2.082380 0.000000 23 O 2.082375 2.333739 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): 1.7413466 0.7782159 0.7548930 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 361.2186557234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000360 0.000001 0.000167 Rot= 1.000000 -0.000003 -0.000027 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561425390495E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.87D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 38 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-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 0.000105374 -0.000000857 0.000044032 2 6 0.000136328 0.000000082 0.000065697 3 6 0.000127292 0.000000535 0.000060517 4 6 0.000123974 -0.000000371 0.000057777 5 1 0.000006529 -0.000000497 -0.000000134 6 1 0.000006469 0.000001768 0.000006635 7 1 0.000010538 -0.000001061 0.000005366 8 1 0.000011802 0.000000958 0.000004966 9 6 0.000142071 0.000000342 0.000071927 10 1 0.000013490 0.000000172 0.000006637 11 6 0.000132489 0.000000276 0.000064834 12 1 0.000011155 0.000000099 0.000005390 13 1 0.000010494 0.000000020 0.000004955 14 1 0.000012408 0.000000306 0.000006233 15 6 -0.000193646 -0.000000178 -0.000099711 16 1 -0.000021013 -0.000001283 -0.000008856 17 6 -0.000194962 -0.000000639 -0.000100686 18 1 -0.000021302 0.000001414 -0.000008884 19 6 -0.000077500 -0.000000298 -0.000024654 20 1 -0.000003871 -0.000000120 -0.000011400 21 1 0.000000364 0.000000041 0.000004504 22 8 -0.000170751 0.000004119 -0.000078375 23 8 -0.000167731 -0.000004827 -0.000076770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194962 RMS 0.000065449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011588372 at pt 288 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 11.34389 # 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 2.357499 -0.770867 -0.461074 2 6 0 1.559277 -1.420881 0.629527 3 6 0 1.556437 1.421036 0.628936 4 6 0 2.362073 0.772175 -0.456873 5 1 0 3.404199 -1.137101 -0.394850 6 1 0 1.977272 -1.132562 -1.439185 7 1 0 3.410105 1.132014 -0.376676 8 1 0 1.995276 1.141199 -1.437269 9 6 0 0.883932 -0.731334 1.560724 10 1 0 0.313179 -1.226164 2.343355 11 6 0 0.881078 0.730523 1.559408 12 1 0 0.305991 1.224540 2.339376 13 1 0 1.558164 2.509688 0.610940 14 1 0 1.565121 -2.509550 0.613409 15 6 0 -1.188045 0.672689 -1.402806 16 1 0 -0.732598 1.449626 -1.975630 17 6 0 -1.188361 -0.672774 -1.403206 18 1 0 -0.733497 -1.449604 -1.976629 19 6 0 -2.507017 -0.000258 0.342559 20 1 0 -2.075478 -0.000624 1.352636 21 1 0 -3.601605 -0.000014 0.273317 22 8 0 -2.002314 -1.167029 -0.372259 23 8 0 -2.001858 1.166705 -0.371640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499696 0.000000 3 C 2.575706 2.841919 0.000000 4 C 1.543054 2.575701 1.499684 0.000000 5 H 1.110898 2.129229 3.317594 2.176053 0.000000 6 H 1.110000 2.130121 3.312867 2.177391 1.768270 7 H 2.176249 3.309876 2.128585 1.110985 2.269196 8 H 2.177190 3.320541 2.130749 1.109908 2.874431 9 C 2.502125 1.341154 2.439915 2.918241 3.215690 10 H 3.500195 2.127883 3.390073 4.004073 4.130389 11 C 2.918276 2.439912 1.341155 2.502093 3.697741 12 H 4.004104 3.390068 2.127870 3.500159 4.759436 13 H 3.542625 3.930614 1.088802 2.192133 4.209339 14 H 2.192122 1.088804 3.930626 3.542648 2.506474 15 C 3.942283 4.007641 3.495737 3.675326 5.037859 16 H 4.095506 4.503259 3.467602 3.513197 5.128656 17 C 3.670199 3.498739 4.005940 3.948291 4.724827 18 H 3.508825 3.471266 4.502593 4.102257 4.440745 19 C 4.990310 4.316859 4.314365 4.994375 6.064542 20 H 4.851197 3.968811 3.966821 4.854215 5.862777 21 H 6.053467 5.364741 5.362018 6.057632 7.128864 22 O 4.378677 3.708497 4.512780 4.776562 5.406644 23 O 4.771392 4.514379 3.705037 4.382558 5.876523 6 7 8 9 10 6 H 0.000000 7 H 2.882749 0.000000 8 H 2.273833 1.768243 0.000000 9 C 3.218047 3.688784 3.705323 0.000000 10 H 4.133471 4.748739 4.767282 1.087717 0.000000 11 C 3.696524 3.210233 3.223377 1.461860 2.183050 12 H 4.756746 4.125654 4.138076 2.183061 2.450717 13 H 4.200554 2.510589 2.501797 3.443966 4.302074 14 H 2.505815 4.200622 4.209309 2.126847 2.491416 15 C 3.644103 4.733594 3.217798 3.879030 4.460161 16 H 3.781383 4.451913 2.797545 4.458201 5.187209 17 C 3.199051 5.045485 3.664315 3.617002 4.074013 18 H 2.781660 5.137514 3.801233 3.955358 4.450586 19 C 4.956367 6.067263 4.974069 3.676539 3.668724 20 H 5.049785 5.862168 5.065409 3.055380 2.861670 21 H 5.944677 7.132185 5.962679 4.723588 4.595001 22 O 4.120270 5.880468 4.737393 3.500953 3.569253 23 O 4.718024 5.412077 4.136822 3.957823 4.296093 11 12 13 14 15 11 C 0.000000 12 H 1.087716 0.000000 13 H 2.126844 2.491392 0.000000 14 H 3.443966 4.302069 5.019244 0.000000 15 C 3.613768 4.067014 3.869289 4.666015 0.000000 16 H 3.951905 4.443941 3.614093 5.259060 1.067329 17 C 3.876712 4.454189 4.661357 3.875841 1.345464 18 H 4.456833 5.182613 5.255780 3.621523 2.244998 19 C 3.673411 3.660659 4.785139 4.790847 2.288852 20 H 3.052631 2.854134 4.478296 4.482759 2.972094 21 H 4.720398 4.586659 5.747678 5.753998 3.014496 22 O 3.955501 4.289620 5.211711 3.937067 2.260448 23 O 3.497216 3.560775 3.929736 5.216178 1.403441 16 17 18 19 20 16 H 0.000000 17 C 2.244989 0.000000 18 H 2.899231 1.067324 0.000000 19 C 3.259560 2.288849 3.259542 0.000000 20 H 3.870905 2.972108 3.870976 1.098399 0.000000 21 H 3.923062 3.014478 3.922959 1.096775 1.869222 22 O 3.321124 1.403445 2.064885 1.458439 2.083534 23 O 2.064910 2.260440 3.321115 1.458447 2.083555 21 22 23 21 H 0.000000 22 O 2.082408 0.000000 23 O 2.082400 2.333734 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): 1.7389346 0.7713536 0.7488835 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 360.7315907066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000359 0.000001 0.000166 Rot= 1.000000 -0.000005 -0.000025 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561797369272E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-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 0.000080356 -0.000001142 0.000030455 2 6 0.000115381 0.000000276 0.000054945 3 6 0.000100036 0.000000668 0.000046098 4 6 0.000111982 -0.000001072 0.000053787 5 1 0.000002050 -0.000000407 -0.000002309 6 1 0.000004029 0.000003304 0.000007747 7 1 0.000008857 -0.000002241 0.000007007 8 1 0.000013084 0.000001300 0.000004907 9 6 0.000118630 0.000000755 0.000060710 10 1 0.000011872 0.000000369 0.000005654 11 6 0.000102323 0.000000234 0.000048614 12 1 0.000007908 0.000000073 0.000003510 13 1 0.000007678 -0.000000033 0.000003374 14 1 0.000010927 0.000000591 0.000005554 15 6 -0.000161479 -0.000000315 -0.000081119 16 1 -0.000018044 -0.000001350 -0.000006780 17 6 -0.000163466 -0.000000841 -0.000082712 18 1 -0.000018465 0.000001641 -0.000006763 19 6 -0.000060308 -0.000000518 -0.000019626 20 1 -0.000003445 -0.000000195 -0.000010710 21 1 0.000002047 0.000000045 0.000003885 22 8 -0.000138293 0.000004172 -0.000064387 23 8 -0.000133659 -0.000005313 -0.000061842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163466 RMS 0.000053694 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 = 0.000000022 at pt 44 Maximum DWI gradient std dev = 0.015585395 at pt 70 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 11.60167 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001306 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 2.119786 -0.770845 -0.578837 2 6 0 1.016726 -1.352847 0.273865 3 6 0 1.015634 1.352722 0.274425 4 6 0 2.119765 0.771930 -0.577819 5 1 0 3.091294 -1.137450 -0.184736 6 1 0 2.059765 -1.155343 -1.614104 7 1 0 3.090811 1.137990 -0.182063 8 1 0 2.060969 1.157923 -1.612586 9 6 0 0.637124 -0.698807 1.451291 10 1 0 0.187690 -1.252820 2.270186 11 6 0 0.636452 0.697810 1.451614 12 1 0 0.186393 1.251071 2.270652 13 1 0 0.871957 2.428993 0.185472 14 1 0 0.873703 -2.429122 0.184265 15 6 0 -0.571983 0.706874 -0.948180 16 1 0 -0.272261 1.407649 -1.706300 17 6 0 -0.571906 -0.706605 -0.948425 18 1 0 -0.271918 -1.407404 -1.706353 19 6 0 -2.365446 -0.000184 0.323544 20 1 0 -2.199735 -0.000363 1.408847 21 1 0 -3.411036 -0.000280 -0.009042 22 8 0 -1.711355 -1.163869 -0.248909 23 8 0 -1.711639 1.163780 -0.248532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510817 0.000000 3 C 2.541013 2.705569 0.000000 4 C 1.542776 2.541011 1.510875 0.000000 5 H 1.110649 2.135544 3.274164 2.178099 0.000000 6 H 1.105993 2.165956 3.308646 2.189034 1.762801 7 H 2.178066 3.273220 2.135615 1.110654 2.275442 8 H 2.189119 3.309548 2.165983 1.105979 2.892933 9 C 2.514934 1.399356 2.395214 2.911800 2.981936 10 H 3.475949 2.163932 3.384878 3.992951 3.804060 11 C 2.912037 2.395181 1.399451 2.514818 3.474489 12 H 3.993212 3.384819 2.164000 3.475815 4.491372 13 H 3.518553 3.785642 1.089457 2.210316 4.216875 14 H 2.210188 1.089427 3.785580 3.518548 2.592738 15 C 3.092845 2.873994 2.105328 2.717887 4.171808 16 H 3.426208 3.633576 2.363252 2.720184 4.483993 17 C 2.717707 2.106032 2.873407 3.093301 3.766681 18 H 2.719697 2.363227 3.633120 3.426840 3.701269 19 C 4.639560 3.642972 3.642041 4.639583 5.597119 20 H 4.816928 3.669198 3.668289 4.816779 5.641584 21 H 5.613237 4.638377 4.637496 5.613339 6.603357 22 O 3.865355 2.784139 3.747475 4.304995 4.803151 23 O 4.304846 3.748371 2.783379 3.865441 5.326153 6 7 8 9 10 6 H 0.000000 7 H 2.893643 0.000000 8 H 2.313266 1.762772 0.000000 9 C 3.410129 3.473075 3.855142 0.000000 10 H 4.312989 4.489723 4.939309 1.086053 0.000000 11 C 3.854688 2.981030 3.410318 1.396617 2.162499 12 H 4.938793 3.803189 4.313032 2.162530 2.503892 13 H 4.182920 2.593277 2.502475 3.382392 4.286024 14 H 2.502676 4.215929 4.183918 2.157618 2.491057 15 C 3.292021 3.766810 2.752692 3.032382 3.843876 16 H 3.466377 3.702198 2.348427 3.903142 4.806463 17 C 2.751397 4.171970 3.293874 2.687089 3.351834 18 H 2.347081 4.484466 3.468725 3.361426 4.005995 19 C 4.967027 5.596590 4.968195 3.282577 3.446305 20 H 5.349350 5.640631 5.350166 2.921882 2.830257 21 H 5.817221 6.603000 5.818559 4.359829 4.440108 22 O 4.010633 5.325770 4.634734 2.936378 3.155967 23 O 4.633207 4.802980 4.011639 3.446058 3.973833 11 12 13 14 15 11 C 0.000000 12 H 1.086037 0.000000 13 H 2.157678 2.491079 0.000000 14 H 3.382331 4.285934 4.858116 0.000000 15 C 2.686896 3.351442 2.517106 3.634132 0.000000 16 H 3.361852 4.006373 2.435401 4.428124 1.075018 17 C 3.031946 3.843172 3.633516 2.517903 1.413480 18 H 3.902539 4.805633 4.427798 2.435322 2.266062 19 C 3.281940 3.445106 4.049783 4.051077 2.309485 20 H 2.921169 2.828852 4.102890 4.104205 2.950481 21 H 4.359243 4.438962 4.927802 4.929060 3.072828 22 O 3.445261 3.972603 4.446441 2.910504 2.299310 23 O 2.936181 3.155382 2.909311 4.447500 1.413183 16 17 18 19 20 16 H 0.000000 17 C 2.265884 0.000000 18 H 2.815053 1.074973 0.000000 19 C 3.237851 2.309485 3.237840 0.000000 20 H 3.924511 2.950481 3.924374 1.097881 0.000000 21 H 3.835995 3.072783 3.836004 1.097211 1.864848 22 O 3.287504 1.413066 2.062870 1.452480 2.083366 23 O 2.063096 2.299387 3.287708 1.452428 2.083356 21 22 23 21 H 0.000000 22 O 2.073738 0.000000 23 O 2.073726 2.327648 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): 1.9575956 1.0843090 0.9966704 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 382.2949737259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= -0.012755 -0.000009 -0.007449 Rot= 0.999999 0.000030 0.001649 -0.000012 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736852747258E-02 A.U. after 18 cycles NFock= 17 Conv=0.55D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=8.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.85D-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 0.000698943 -0.000105423 0.000137849 2 6 -0.010174013 0.002759976 -0.011334143 3 6 -0.010170848 -0.002772832 -0.011306839 4 6 0.000668211 0.000123594 0.000145144 5 1 -0.000085966 -0.000049938 0.000176509 6 1 0.000225685 0.000027486 -0.000024667 7 1 -0.000093357 0.000055563 0.000181178 8 1 0.000220599 -0.000039314 -0.000027926 9 6 -0.001372334 0.005059787 0.003369677 10 1 0.000796701 -0.000161107 0.000280160 11 6 -0.001347814 -0.005036633 0.003332799 12 1 0.000799445 0.000160751 0.000282474 13 1 -0.000011980 -0.000083607 0.000059736 14 1 -0.000018326 0.000071846 0.000061786 15 6 0.010741083 0.007284200 0.009132908 16 1 -0.001153417 -0.000720343 -0.000898582 17 6 0.010698377 -0.007282205 0.009108895 18 1 -0.001142236 0.000725737 -0.000922961 19 6 0.000663374 -0.000008588 -0.000317173 20 1 0.000006892 -0.000000393 -0.000015577 21 1 0.000063187 0.000000280 -0.000046635 22 8 -0.000023308 0.000470850 -0.000667242 23 8 0.000011102 -0.000479685 -0.000707371 ------------------------------------------------------------------- Cartesian Forces: Max 0.011334143 RMS 0.003934204 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 = 0.000016005 at pt 44 Maximum DWI gradient std dev = 0.023793731 at pt 35 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 0.25785 # 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 2.120657 -0.770972 -0.578650 2 6 0 1.004748 -1.349535 0.260770 3 6 0 1.003664 1.349403 0.261341 4 6 0 2.120605 0.772067 -0.577632 5 1 0 3.090276 -1.138175 -0.182396 6 1 0 2.062915 -1.154842 -1.614628 7 1 0 3.089728 1.138782 -0.179705 8 1 0 2.064051 1.157333 -1.613140 9 6 0 0.635581 -0.692963 1.455079 10 1 0 0.198737 -1.255529 2.274726 11 6 0 0.634929 0.691977 1.455388 12 1 0 0.197479 1.253792 2.275212 13 1 0 0.872097 2.428481 0.186509 14 1 0 0.873788 -2.428628 0.185307 15 6 0 -0.559508 0.715022 -0.937334 16 1 0 -0.287669 1.399979 -1.721763 17 6 0 -0.559469 -0.714756 -0.937614 18 1 0 -0.287296 -1.399622 -1.721976 19 6 0 -2.364638 -0.000189 0.323164 20 1 0 -2.199641 -0.000362 1.408611 21 1 0 -3.410205 -0.000273 -0.009688 22 8 0 -1.711416 -1.163466 -0.249493 23 8 0 -1.711680 1.163366 -0.249142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511494 0.000000 3 C 2.539537 2.698939 0.000000 4 C 1.543039 2.539538 1.511539 0.000000 5 H 1.109962 2.142544 3.277026 2.178416 0.000000 6 H 1.106318 2.162115 3.303409 2.188987 1.762678 7 H 2.178398 3.276108 2.142556 1.109966 2.276959 8 H 2.189003 3.304247 2.162173 1.106302 2.893013 9 C 2.519442 1.412001 2.394109 2.912649 2.984135 10 H 3.474237 2.171292 3.389292 3.992576 3.796342 11 C 2.912889 2.394087 1.412064 2.519290 3.472827 12 H 3.992845 3.389244 2.171349 3.474075 4.486604 13 H 3.518646 3.781074 1.089641 2.210518 4.216331 14 H 2.210461 1.089627 3.781028 3.518675 2.591002 15 C 3.085469 2.853901 2.069485 2.704746 4.162355 16 H 3.437989 3.627755 2.367023 2.739178 4.496931 17 C 2.704642 2.070228 2.853355 3.085940 3.751036 18 H 2.738728 2.367101 3.627294 3.438567 3.721109 19 C 4.639530 3.630067 3.629143 4.639528 5.595238 20 H 4.817470 3.661409 3.660500 4.817295 5.639959 21 H 5.613210 4.624443 4.623562 5.613282 6.601584 22 O 3.866158 2.769934 3.734584 4.305618 4.802227 23 O 4.305466 3.735460 2.769168 3.866191 5.325441 6 7 8 9 10 6 H 0.000000 7 H 2.893796 0.000000 8 H 2.312175 1.762695 0.000000 9 C 3.416681 3.471404 3.857213 0.000000 10 H 4.314205 4.484951 4.941336 1.085879 0.000000 11 C 3.856797 2.983154 3.416843 1.384940 2.157396 12 H 4.940873 3.795385 4.314242 2.157407 2.509321 13 H 4.183580 2.591394 2.505057 3.377665 4.287889 14 H 2.505258 4.215453 4.184525 2.163700 2.489483 15 C 3.291234 3.751067 2.745072 3.022301 3.843870 16 H 3.473303 3.721959 2.366699 3.914731 4.822886 17 C 2.743888 4.162532 3.293009 2.674622 3.344613 18 H 2.365361 4.497376 3.475442 3.383008 4.028723 19 C 4.969053 5.594662 4.970153 3.280622 3.457652 20 H 5.351839 5.638956 5.352598 2.918962 2.842149 21 H 5.819271 6.601173 5.820532 4.358182 4.451818 22 O 4.013632 5.325054 4.636787 2.938594 3.166834 23 O 4.635321 4.801973 4.014558 3.443829 3.983798 11 12 13 14 15 11 C 0.000000 12 H 1.085868 0.000000 13 H 2.163735 2.489515 0.000000 14 H 3.377623 4.287810 4.857109 0.000000 15 C 2.674384 3.344212 2.499692 3.632794 0.000000 16 H 3.383304 4.028964 2.458531 4.432170 1.076286 17 C 3.021911 3.843229 3.632213 2.500506 1.429778 18 H 3.914196 4.822150 4.431803 2.458596 2.271890 19 C 3.280004 3.456502 4.048897 4.050150 2.314924 20 H 2.918271 2.840790 4.102242 4.103524 2.950469 21 H 4.357611 4.450712 4.927012 4.928238 3.081987 22 O 3.443054 3.982606 4.445977 2.910835 2.308405 23 O 2.938401 3.166296 2.909675 4.447000 1.414963 16 17 18 19 20 16 H 0.000000 17 C 2.271755 0.000000 18 H 2.799602 1.076263 0.000000 19 C 3.233573 2.314909 3.233629 0.000000 20 H 3.926300 2.950474 3.926266 1.097916 0.000000 21 H 3.826505 3.081921 3.826575 1.097270 1.864682 22 O 3.281140 1.414862 2.062060 1.451843 2.083382 23 O 2.062136 2.308447 3.281313 1.451809 2.083390 21 22 23 21 H 0.000000 22 O 2.072779 0.000000 23 O 2.072772 2.326831 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): 1.9605825 1.0869395 0.9988714 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 382.4105273918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= -0.000038 0.000001 -0.000188 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112027518422E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.95D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.50D-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 0.001431068 -0.000196529 0.000267869 2 6 -0.021220541 0.005913160 -0.022590110 3 6 -0.021218937 -0.005913750 -0.022599394 4 6 0.001409166 0.000201063 0.000264923 5 1 -0.000188889 -0.000129450 0.000380699 6 1 0.000491847 0.000086747 -0.000078773 7 1 -0.000192548 0.000132688 0.000380124 8 1 0.000487592 -0.000089465 -0.000079769 9 6 -0.002608852 0.008970659 0.006253637 10 1 0.001688367 -0.000391609 0.000634119 11 6 -0.002593424 -0.008968111 0.006248563 12 1 0.001691348 0.000393657 0.000635757 13 1 0.000000910 -0.000135143 0.000147490 14 1 -0.000003764 0.000136015 0.000145327 15 6 0.021919772 0.014004575 0.018825599 16 1 -0.002281130 -0.001349146 -0.001985547 17 6 0.021891055 -0.014007509 0.018788066 18 1 -0.002282938 0.001354265 -0.001992354 19 6 0.001495831 -0.000001201 -0.000689032 20 1 0.000017968 0.000000092 -0.000032311 21 1 0.000131534 0.000000556 -0.000098259 22 8 -0.000038793 0.000983724 -0.001404518 23 8 -0.000026641 -0.000995287 -0.001422108 ------------------------------------------------------------------- Cartesian Forces: Max 0.022599394 RMS 0.007936608 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 = 0.000013086 at pt 13 Maximum DWI gradient std dev = 0.010867534 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 0.51564 # 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 2.121455 -0.771074 -0.578492 2 6 0 0.992428 -1.346124 0.247754 3 6 0 0.991345 1.345993 0.248319 4 6 0 2.121393 0.772171 -0.577476 5 1 0 3.088897 -1.139144 -0.179679 6 1 0 2.066352 -1.154212 -1.615201 7 1 0 3.088329 1.139767 -0.176993 8 1 0 2.067463 1.156691 -1.613717 9 6 0 0.634100 -0.687941 1.458628 10 1 0 0.210463 -1.258458 2.279348 11 6 0 0.633455 0.686956 1.458935 12 1 0 0.209222 1.256736 2.279845 13 1 0 0.872134 2.427781 0.187467 14 1 0 0.873795 -2.427921 0.186248 15 6 0 -0.546875 0.722980 -0.926406 16 1 0 -0.302834 1.391385 -1.736084 17 6 0 -0.546848 -0.722715 -0.926705 18 1 0 -0.302473 -1.391005 -1.736338 19 6 0 -2.363739 -0.000190 0.322765 20 1 0 -2.199508 -0.000362 1.408385 21 1 0 -3.409280 -0.000269 -0.010386 22 8 0 -1.711418 -1.163029 -0.250098 23 8 0 -1.711678 1.162926 -0.249752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512636 0.000000 3 C 2.538255 2.692117 0.000000 4 C 1.543246 2.538256 1.512685 0.000000 5 H 1.109267 2.149587 3.280063 2.178860 0.000000 6 H 1.106614 2.158876 3.298388 2.188802 1.762541 7 H 2.178844 3.279157 2.149596 1.109270 2.278912 8 H 2.188809 3.299221 2.158945 1.106598 2.893207 9 C 2.523687 1.424015 2.393608 2.913707 2.985576 10 H 3.472273 2.178653 3.393821 3.992061 3.787669 11 C 2.913950 2.393582 1.424081 2.523527 3.471151 12 H 3.992335 3.393771 2.178711 3.472100 4.481297 13 H 3.518547 3.776304 1.090037 2.210617 4.215660 14 H 2.210571 1.090019 3.776254 3.518574 2.588731 15 C 3.077860 2.833602 2.033284 2.691435 4.152583 16 H 3.448685 3.620398 2.369560 2.757295 4.508860 17 C 2.691362 2.034052 2.833068 3.078337 3.734984 18 H 2.756873 2.369685 3.619943 3.449264 3.740056 19 C 4.639342 3.616770 3.615845 4.639330 5.592934 20 H 4.817925 3.653299 3.652392 4.817741 5.637908 21 H 5.613012 4.610097 4.609213 5.613073 6.599394 22 O 3.866832 2.755389 3.721363 4.306114 4.800892 23 O 4.305965 3.722235 2.754619 3.866850 5.324468 6 7 8 9 10 6 H 0.000000 7 H 2.893997 0.000000 8 H 2.310903 1.762564 0.000000 9 C 3.423036 3.469728 3.859599 0.000000 10 H 4.315402 4.479644 4.943415 1.085605 0.000000 11 C 3.859197 2.984578 3.423189 1.374897 2.153285 12 H 4.942972 3.786686 4.315425 2.153296 2.515194 13 H 4.184070 2.589080 2.507737 3.373461 4.289771 14 H 2.507936 4.214796 4.184992 2.168856 2.487714 15 C 3.290477 3.734975 2.737748 3.012273 3.844023 16 H 3.479614 3.740864 2.385029 3.925256 4.838268 17 C 2.736609 4.152761 3.292230 2.661891 3.337562 18 H 2.383711 4.509314 3.481722 3.402834 4.050482 19 C 4.971235 5.592344 4.972312 3.278754 3.469578 20 H 5.354530 5.636891 5.355270 2.916269 2.854706 21 H 5.821473 6.598967 5.822709 4.356583 4.464130 22 O 4.016856 5.324077 4.639020 2.940563 3.178180 23 O 4.637573 4.800615 4.017754 3.441940 3.994255 11 12 13 14 15 11 C 0.000000 12 H 1.085594 0.000000 13 H 2.168887 2.487739 0.000000 14 H 3.373419 4.289697 4.855703 0.000000 15 C 2.661641 3.337158 2.482065 3.631044 0.000000 16 H 3.403088 4.050681 2.480870 4.434740 1.077915 17 C 3.011905 3.843414 3.630499 2.482865 1.445695 18 H 3.924750 4.837571 4.434395 2.480956 2.276984 19 C 3.278144 3.468451 4.047743 4.048969 2.320431 20 H 2.915586 2.853369 4.101403 4.102665 2.950537 21 H 4.356018 4.463045 4.925960 4.927158 3.091204 22 O 3.441173 3.993085 4.445236 2.910958 2.317452 23 O 2.940376 3.177660 2.909830 4.446229 1.417103 16 17 18 19 20 16 H 0.000000 17 C 2.276853 0.000000 18 H 2.782391 1.077885 0.000000 19 C 3.228416 2.320412 3.228481 0.000000 20 H 3.927088 2.950546 3.927074 1.097972 0.000000 21 H 3.816378 3.091130 3.816452 1.097335 1.864526 22 O 3.273729 1.417003 2.060585 1.451169 2.083409 23 O 2.060636 2.317485 3.273891 1.451136 2.083419 21 22 23 21 H 0.000000 22 O 2.071764 0.000000 23 O 2.071755 2.325955 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): 1.9636039 1.0896614 1.0010972 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 382.5370172687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= -0.000018 0.000001 -0.000153 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173263378376E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-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=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.56D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.35D-06 Max=7.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.89D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.71D-09 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 0.001776006 -0.000212642 0.000296504 2 6 -0.030340838 0.008579727 -0.030980713 3 6 -0.030338018 -0.008577705 -0.030997512 4 6 0.001753915 0.000216388 0.000292496 5 1 -0.000339620 -0.000226926 0.000613838 6 1 0.000748934 0.000140997 -0.000124930 7 1 -0.000343252 0.000229451 0.000612612 8 1 0.000744712 -0.000142318 -0.000125265 9 6 -0.003406859 0.010445379 0.007920448 10 1 0.002459200 -0.000603332 0.000906597 11 6 -0.003392236 -0.010445407 0.007915853 12 1 0.002462150 0.000606100 0.000908397 13 1 -0.000032016 -0.000206823 0.000163352 14 1 -0.000037573 0.000208091 0.000159946 15 6 0.030739449 0.018556317 0.026396515 16 1 -0.003032985 -0.001937194 -0.002576672 17 6 0.030714328 -0.018560114 0.026357828 18 1 -0.003036376 0.001940429 -0.002583747 19 6 0.002331266 -0.000000484 -0.001007787 20 1 0.000030466 0.000000092 -0.000044985 21 1 0.000199607 0.000000525 -0.000148432 22 8 0.000165608 0.001442348 -0.001970714 23 8 0.000174134 -0.001452900 -0.001983628 ------------------------------------------------------------------- Cartesian Forces: Max 0.030997512 RMS 0.010984420 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 = 0.000017650 at pt 28 Maximum DWI gradient std dev = 0.006642304 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 0.77344 # 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 2.122125 -0.771147 -0.578387 2 6 0 0.979597 -1.342472 0.234893 3 6 0 0.978515 1.342341 0.235451 4 6 0 2.122054 0.772245 -0.577372 5 1 0 3.086971 -1.140395 -0.176346 6 1 0 2.070251 -1.153491 -1.615833 7 1 0 3.086386 1.141029 -0.173666 8 1 0 2.071343 1.155966 -1.614350 9 6 0 0.632727 -0.683891 1.461772 10 1 0 0.222905 -1.261637 2.283973 11 6 0 0.632087 0.682906 1.462077 12 1 0 0.221676 1.259929 2.284479 13 1 0 0.871785 2.426765 0.188065 14 1 0 0.873420 -2.426899 0.186829 15 6 0 -0.534004 0.730493 -0.915296 16 1 0 -0.317289 1.381978 -1.748781 17 6 0 -0.533986 -0.730231 -0.915609 18 1 0 -0.316947 -1.381585 -1.749068 19 6 0 -2.362709 -0.000190 0.322334 20 1 0 -2.199338 -0.000361 1.408155 21 1 0 -3.408229 -0.000267 -0.011155 22 8 0 -1.711315 -1.162562 -0.250716 23 8 0 -1.711573 1.162456 -0.250374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514334 0.000000 3 C 2.537125 2.684814 0.000000 4 C 1.543392 2.537127 1.514388 0.000000 5 H 1.108563 2.156613 3.283161 2.179468 0.000000 6 H 1.106875 2.156485 3.293678 2.188503 1.762390 7 H 2.179453 3.282264 2.156623 1.108565 2.281426 8 H 2.188506 3.294511 2.156565 1.106859 2.893550 9 C 2.527483 1.435019 2.393544 2.914882 2.985824 10 H 3.469975 2.185829 3.398249 3.991334 3.777664 11 C 2.915129 2.393512 1.435089 2.527318 3.469195 12 H 3.991612 3.398195 2.185889 3.469792 4.475168 13 H 3.518159 3.771070 1.090694 2.210544 4.214793 14 H 2.210506 1.090672 3.771018 3.518183 2.585884 15 C 3.069764 2.812669 1.996570 2.677794 4.142190 16 H 3.457819 3.611026 2.370202 2.773873 4.519283 17 C 2.677745 1.997355 2.812144 3.070242 3.718344 18 H 2.773482 2.370370 3.610583 3.458408 3.757431 19 C 4.638902 3.602829 3.601905 4.638882 5.589970 20 H 4.818247 3.644644 3.643740 4.818057 5.635192 21 H 5.612559 4.595114 4.594229 5.612612 6.596576 22 O 3.867278 2.740291 3.707572 4.306380 4.798914 23 O 4.306234 3.708442 2.739519 3.867285 5.323029 6 7 8 9 10 6 H 0.000000 7 H 2.894339 0.000000 8 H 2.309457 1.762415 0.000000 9 C 3.429090 3.467771 3.862282 0.000000 10 H 4.316582 4.473514 4.945549 1.085246 0.000000 11 C 3.861891 2.984814 3.429234 1.366798 2.150394 12 H 4.945124 3.776662 4.316589 2.150405 2.521566 13 H 4.184328 2.586199 2.510492 3.369817 4.291642 14 H 2.510690 4.213940 4.185234 2.172898 2.485763 15 C 3.289725 3.718304 2.730849 3.002032 3.844063 16 H 3.485201 3.758198 2.403064 3.934209 4.852177 17 C 2.729746 4.142365 3.291461 2.648642 3.330556 18 H 2.401769 4.519751 3.487297 3.420256 4.070780 19 C 4.973704 5.589369 4.974762 3.276950 3.482051 20 H 5.357575 5.634165 5.358297 2.913877 2.867949 21 H 5.823973 6.596135 5.825188 4.355018 4.477030 22 O 4.020432 5.322632 4.641506 2.942155 3.189933 23 O 4.640074 4.798621 4.021309 3.440376 4.005165 11 12 13 14 15 11 C 0.000000 12 H 1.085235 0.000000 13 H 2.172926 2.485780 0.000000 14 H 3.369775 4.291573 4.853665 0.000000 15 C 2.648383 3.330152 2.463937 3.628311 0.000000 16 H 3.420472 4.070941 2.501369 4.435304 1.079859 17 C 3.001679 3.843478 3.627797 2.464719 1.460724 18 H 3.933731 4.851516 4.434986 2.501469 2.281045 19 C 3.276346 3.480942 4.045997 4.047197 2.325895 20 H 2.913199 2.866633 4.100166 4.101409 2.950578 21 H 4.354457 4.475962 4.924296 4.925470 3.100427 22 O 3.439615 4.004014 4.443896 2.910472 2.326239 23 O 2.941972 3.189425 2.909372 4.444862 1.419641 16 17 18 19 20 16 H 0.000000 17 C 2.280912 0.000000 18 H 2.763564 1.079825 0.000000 19 C 3.222367 2.325874 3.222437 0.000000 20 H 3.926731 2.950591 3.926733 1.098043 0.000000 21 H 3.805766 3.100348 3.805838 1.097418 1.864365 22 O 3.265302 1.419541 2.058468 1.450452 2.083442 23 O 2.058504 2.326265 3.265457 1.450420 2.083453 21 22 23 21 H 0.000000 22 O 2.070709 0.000000 23 O 2.070698 2.325018 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): 1.9669117 1.0925800 1.0034267 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 382.6867688496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000005 0.000000 -0.000113 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250417528219E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.32D-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 0.001669646 -0.000165198 0.000208236 2 6 -0.037051994 0.010714109 -0.036062445 3 6 -0.037043946 -0.010710454 -0.036079975 4 6 0.001646697 0.000168748 0.000203883 5 1 -0.000536350 -0.000331029 0.000876280 6 1 0.000991176 0.000179751 -0.000156200 7 1 -0.000540225 0.000333018 0.000874704 8 1 0.000986812 -0.000180324 -0.000156035 9 6 -0.003724727 0.009904736 0.008223293 10 1 0.003051979 -0.000768891 0.001065203 11 6 -0.003711598 -0.009904858 0.008217687 12 1 0.003054693 0.000772150 0.001066976 13 1 -0.000139981 -0.000308804 0.000091413 14 1 -0.000146135 0.000310141 0.000087436 15 6 0.036738511 0.020575440 0.031574590 16 1 -0.003341969 -0.002413387 -0.002665619 17 6 0.036719896 -0.020581800 0.031538015 18 1 -0.003346609 0.002416265 -0.002672834 19 6 0.003121099 -0.000000482 -0.001269788 20 1 0.000045016 0.000000082 -0.000055182 21 1 0.000265013 0.000000482 -0.000191492 22 8 0.000642848 0.001812764 -0.002353824 23 8 0.000650147 -0.001822458 -0.002364322 ------------------------------------------------------------------- Cartesian Forces: Max 0.037051994 RMS 0.012956580 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 = 0.000015443 at pt 45 Maximum DWI gradient std dev = 0.004609772 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.03123 # 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 2.122621 -0.771188 -0.578338 2 6 0 0.966278 -1.338577 0.222215 3 6 0 0.965201 1.338448 0.222767 4 6 0 2.122543 0.772288 -0.577324 5 1 0 3.084408 -1.141920 -0.172288 6 1 0 2.074659 -1.152732 -1.616497 7 1 0 3.083807 1.142560 -0.169616 8 1 0 2.075733 1.155206 -1.615012 9 6 0 0.631464 -0.680714 1.464479 10 1 0 0.236024 -1.265032 2.288509 11 6 0 0.630829 0.679729 1.464782 12 1 0 0.234806 1.263337 2.289022 13 1 0 0.870909 2.425398 0.188171 14 1 0 0.872519 -2.425525 0.186919 15 6 0 -0.520943 0.737502 -0.904013 16 1 0 -0.330658 1.371906 -1.759602 17 6 0 -0.520930 -0.737242 -0.904338 18 1 0 -0.330336 -1.371501 -1.759919 19 6 0 -2.361537 -0.000190 0.321870 20 1 0 -2.199124 -0.000361 1.407916 21 1 0 -3.407040 -0.000265 -0.011997 22 8 0 -1.711073 -1.162065 -0.251343 23 8 0 -1.711330 1.161956 -0.251003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516557 0.000000 3 C 2.536130 2.677026 0.000000 4 C 1.543477 2.536131 1.516616 0.000000 5 H 1.107859 2.163511 3.286234 2.180236 0.000000 6 H 1.107091 2.154973 3.289341 2.188121 1.762228 7 H 2.180222 3.285347 2.163522 1.107861 2.284482 8 H 2.188124 3.290174 2.155062 1.107074 2.894073 9 C 2.530778 1.445028 2.393793 2.916075 2.984736 10 H 3.467268 2.192773 3.402514 3.990317 3.766161 11 C 2.916324 2.393755 1.445101 2.530608 3.466764 12 H 3.990600 3.402455 2.192835 3.467076 4.468057 13 H 3.517454 3.765337 1.091580 2.210281 4.213699 14 H 2.210250 1.091555 3.765285 3.517476 2.582465 15 C 3.061151 2.791115 1.959437 2.663823 4.131126 16 H 3.465085 3.599494 2.368577 2.788461 4.527864 17 C 2.663792 1.960233 2.790599 3.061628 3.701097 18 H 2.788100 2.368785 3.599067 3.465685 3.772764 19 C 4.638155 3.588253 3.587332 4.638129 5.586237 20 H 4.818388 3.635448 3.634548 4.818192 5.631688 21 H 5.611793 4.579503 4.578620 5.611837 6.593024 22 O 3.867418 2.724633 3.693209 4.306344 4.796175 23 O 4.306202 3.694074 2.723861 3.867415 5.321009 6 7 8 9 10 6 H 0.000000 7 H 2.894859 0.000000 8 H 2.307938 1.762255 0.000000 9 C 3.434825 3.465340 3.865201 0.000000 10 H 4.317669 4.466402 4.947682 1.084816 0.000000 11 C 3.864821 2.983717 3.434961 1.360444 2.148603 12 H 4.947274 3.765141 4.317659 2.148615 2.528370 13 H 4.184358 2.582750 2.513256 3.366634 4.293457 14 H 2.513454 4.212855 4.185249 2.175921 2.483657 15 C 3.289038 3.701031 2.724468 2.991510 3.843871 16 H 3.489961 3.773489 2.420451 3.941272 4.864337 17 C 2.723396 4.131295 3.290756 2.634863 3.323524 18 H 2.419180 4.528348 3.492050 3.434965 4.089238 19 C 4.976490 5.585624 4.977531 3.275167 3.494970 20 H 5.360994 5.630652 5.361701 2.911754 2.881802 21 H 5.826803 6.592571 5.827999 4.353448 4.490421 22 O 4.024364 5.320606 4.644270 2.943336 3.201974 23 O 4.642851 4.795866 4.025222 3.439040 4.016414 11 12 13 14 15 11 C 0.000000 12 H 1.084806 0.000000 13 H 2.175944 2.483664 0.000000 14 H 3.366594 4.293392 4.850923 0.000000 15 C 2.634598 3.323120 2.445222 3.624446 0.000000 16 H 3.435144 4.089363 2.519410 4.433628 1.081993 17 C 2.991168 3.843306 3.623960 2.445984 1.474745 18 H 3.940822 4.863710 4.433338 2.519524 2.284032 19 C 3.274567 3.493877 4.043520 4.044697 2.331258 20 H 2.911081 2.880503 4.098437 4.099664 2.950551 21 H 4.352890 4.489367 4.921865 4.923015 3.109590 22 O 3.438284 4.015280 4.441812 2.909184 2.334683 23 O 2.943156 3.201476 2.908112 4.442755 1.422534 16 17 18 19 20 16 H 0.000000 17 C 2.283897 0.000000 18 H 2.743407 1.081956 0.000000 19 C 3.215532 2.331237 3.215605 0.000000 20 H 3.925233 2.950568 3.925248 1.098123 0.000000 21 H 3.794879 3.109508 3.794948 1.097518 1.864192 22 O 3.255980 1.422434 2.055748 1.449700 2.083480 23 O 2.055773 2.334706 3.256129 1.449668 2.083492 21 22 23 21 H 0.000000 22 O 2.069630 0.000000 23 O 2.069618 2.324022 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): 1.9705895 1.0957268 1.0058873 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 382.8645359905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000033 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337325440544E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.55D-04 Max=4.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.71D-06 Max=5.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.25D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.43D-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 0.001217832 -0.000086161 0.000059544 2 6 -0.041713890 0.012346358 -0.038672399 3 6 -0.041697429 -0.012340653 -0.038686651 4 6 0.001194091 0.000089482 0.000054984 5 1 -0.000757247 -0.000427456 0.001149813 6 1 0.001210504 0.000198002 -0.000171302 7 1 -0.000761360 0.000428950 0.001147877 8 1 0.001205882 -0.000198057 -0.000170678 9 6 -0.003718715 0.008406008 0.007622299 10 1 0.003489617 -0.000888347 0.001127732 11 6 -0.003707508 -0.008405292 0.007616206 12 1 0.003491984 0.000891965 0.001129367 13 1 -0.000302676 -0.000422567 -0.000041663 14 1 -0.000309149 0.000423896 -0.000045845 15 6 0.040437487 0.020801962 0.034863238 16 1 -0.003303756 -0.002752557 -0.002426288 17 6 0.040427459 -0.020811713 0.034831535 18 1 -0.003309311 0.002755470 -0.002433427 19 6 0.003845817 -0.000000709 -0.001478574 20 1 0.000061578 0.000000076 -0.000063508 21 1 0.000325683 0.000000418 -0.000227324 22 8 0.001333127 0.002099841 -0.002587930 23 8 0.001339981 -0.002108917 -0.002597004 ------------------------------------------------------------------- Cartesian Forces: Max 0.041713890 RMS 0.014119473 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 = 0.000011421 at pt 45 Maximum DWI gradient std dev = 0.003373806 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.28903 # 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 2.122905 -0.771201 -0.578342 2 6 0 0.952519 -1.334463 0.209734 3 6 0 0.951449 1.334336 0.210283 4 6 0 2.122819 0.772302 -0.577330 5 1 0 3.081144 -1.143692 -0.167435 6 1 0 2.079591 -1.151987 -1.617154 7 1 0 3.080527 1.144337 -0.164771 8 1 0 2.080647 1.154461 -1.615666 9 6 0 0.630311 -0.678268 1.466745 10 1 0 0.249799 -1.268604 2.292873 11 6 0 0.629679 0.677284 1.467046 12 1 0 0.248589 1.266923 2.293391 13 1 0 0.869405 2.423673 0.187704 14 1 0 0.870990 -2.423795 0.186436 15 6 0 -0.507754 0.743987 -0.892580 16 1 0 -0.342645 1.361337 -1.768457 17 6 0 -0.507743 -0.743731 -0.892914 18 1 0 -0.342345 -1.360922 -1.768801 19 6 0 -2.360213 -0.000190 0.321375 20 1 0 -2.198857 -0.000361 1.407664 21 1 0 -3.405701 -0.000264 -0.012914 22 8 0 -1.710662 -1.161538 -0.251974 23 8 0 -1.710917 1.161427 -0.251637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519253 0.000000 3 C 2.535256 2.668798 0.000000 4 C 1.543503 2.535256 1.519317 0.000000 5 H 1.107166 2.170182 3.289208 2.181154 0.000000 6 H 1.107251 2.154323 3.285427 2.187690 1.762062 7 H 2.181139 3.288331 2.170193 1.107168 2.288031 8 H 2.187693 3.286259 2.154421 1.107233 2.894801 9 C 2.533546 1.454128 2.394243 2.917186 2.982239 10 H 3.464075 2.199460 3.406580 3.988930 3.753030 11 C 2.917438 2.394198 1.454204 2.533371 3.463692 12 H 3.989218 3.406516 2.199522 3.463875 4.459832 13 H 3.516434 3.759119 1.092656 2.209831 4.212363 14 H 2.209807 1.092628 3.759068 3.516454 2.578501 15 C 3.052033 2.769016 1.922002 2.649547 4.119388 16 H 3.470306 3.585809 2.364491 2.800760 4.534399 17 C 2.649532 1.922801 2.768509 3.052508 3.683259 18 H 2.800432 2.364735 3.585399 3.470918 3.785741 19 C 4.637056 3.573085 3.572171 4.637023 5.581657 20 H 4.818302 3.625746 3.624853 4.818100 5.627304 21 H 5.610662 4.563303 4.562425 5.610700 6.588661 22 O 3.867185 2.708434 3.678301 4.305946 4.792585 23 O 4.305807 3.679160 2.707667 3.867173 5.318318 6 7 8 9 10 6 H 0.000000 7 H 2.895582 0.000000 8 H 2.306449 1.762089 0.000000 9 C 3.440241 3.462267 3.868285 0.000000 10 H 4.318570 4.458175 4.949740 1.084331 0.000000 11 C 3.867915 2.981211 3.440366 1.355552 2.147738 12 H 4.949350 3.751994 4.318543 2.147749 2.535527 13 H 4.184186 2.578759 2.515979 3.363800 4.295179 14 H 2.516177 4.211528 4.185064 2.178069 2.481416 15 C 3.288477 3.683171 2.718669 2.980674 3.843374 16 H 3.493840 3.786424 2.436901 3.946285 4.874627 17 C 2.717627 4.119548 3.290177 2.620581 3.316414 18 H 2.435657 4.534896 3.495925 3.446858 4.105649 19 C 4.979597 5.581033 4.980621 3.273361 3.508253 20 H 5.364782 5.626258 5.365472 2.909852 2.896196 21 H 5.829964 6.588195 5.831142 4.351835 4.504222 22 O 4.028626 5.317909 4.647315 2.944096 3.214206 23 O 4.645909 4.792262 4.029464 3.437828 4.027901 11 12 13 14 15 11 C 0.000000 12 H 1.084320 0.000000 13 H 2.178087 2.481412 0.000000 14 H 3.363761 4.295119 4.847469 0.000000 15 C 2.620313 3.316012 2.425887 3.619400 0.000000 16 H 3.447002 4.105738 2.534599 4.429644 1.084225 17 C 2.980340 3.842826 3.618939 2.426627 1.487718 18 H 3.945861 4.874031 4.429380 2.534725 2.285993 19 C 3.272764 3.507174 4.040225 4.041379 2.336469 20 H 2.909182 2.894911 4.096154 4.097364 2.950424 21 H 4.351280 4.503181 4.918562 4.919688 3.118624 22 O 3.437076 4.026782 4.438897 2.906962 2.342731 23 O 2.943918 3.213715 2.905917 4.439816 1.425715 16 17 18 19 20 16 H 0.000000 17 C 2.285857 0.000000 18 H 2.722259 1.084186 0.000000 19 C 3.208073 2.336449 3.208148 0.000000 20 H 3.922689 2.950445 3.922715 1.098207 0.000000 21 H 3.783940 3.118542 3.784003 1.097631 1.864004 22 O 3.245934 1.425616 2.052513 1.448921 2.083522 23 O 2.052529 2.342752 3.246077 1.448890 2.083534 21 22 23 21 H 0.000000 22 O 2.068541 0.000000 23 O 2.068527 2.322964 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): 1.9746810 1.0991195 1.0084973 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 383.0731924590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000063 0.000000 -0.000024 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429600944916E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.42D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.54D-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 0.000532233 0.000001113 -0.000096711 2 6 -0.044708698 0.013488026 -0.039605235 3 6 -0.044681397 -0.013479461 -0.039613246 4 6 0.000508071 0.000001890 -0.000101419 5 1 -0.000983546 -0.000506851 0.001416879 6 1 0.001399315 0.000195235 -0.000169829 7 1 -0.000987796 0.000507852 0.001414506 8 1 0.001394336 -0.000194922 -0.000168793 9 6 -0.003529841 0.006707634 0.006554095 10 1 0.003805287 -0.000967164 0.001118453 11 6 -0.003520394 -0.006705685 0.006548110 12 1 0.003807250 0.000971049 0.001119943 13 1 -0.000494410 -0.000529618 -0.000205454 14 1 -0.000501040 0.000530937 -0.000209655 15 6 0.042364331 0.019965789 0.036726861 16 1 -0.003029947 -0.002958674 -0.002016092 17 6 0.042364349 -0.019979585 0.036702090 18 1 -0.003036056 0.002961743 -0.002022832 19 6 0.004495844 -0.000001049 -0.001637776 20 1 0.000080144 0.000000084 -0.000070252 21 1 0.000381249 0.000000345 -0.000257091 22 8 0.002167087 0.002315987 -0.002709164 23 8 0.002173628 -0.002324674 -0.002717386 ------------------------------------------------------------------- Cartesian Forces: Max 0.044708698 RMS 0.014708876 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 = 0.000008356 at pt 45 Maximum DWI gradient std dev = 0.002542631 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.54682 # 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 2.122944 -0.771187 -0.578392 2 6 0 0.938378 -1.330163 0.197456 3 6 0 0.937318 1.330039 0.198003 4 6 0 2.122851 0.772288 -0.577381 5 1 0 3.077136 -1.145678 -0.161741 6 1 0 2.085041 -1.151306 -1.617766 7 1 0 3.076504 1.146326 -0.159087 8 1 0 2.086078 1.153782 -1.616273 9 6 0 0.629261 -0.676401 1.468587 10 1 0 0.264228 -1.272318 2.296999 11 6 0 0.628632 0.675418 1.468886 12 1 0 0.263025 1.270652 2.297523 13 1 0 0.867209 2.421616 0.186628 14 1 0 0.868769 -2.421733 0.185344 15 6 0 -0.494504 0.749957 -0.881025 16 1 0 -0.353060 1.350438 -1.775389 17 6 0 -0.494491 -0.749706 -0.881365 18 1 0 -0.352782 -1.350011 -1.775757 19 6 0 -2.358730 -0.000191 0.320849 20 1 0 -2.198523 -0.000360 1.407396 21 1 0 -3.404198 -0.000263 -0.013909 22 8 0 -1.710056 -1.160980 -0.252609 23 8 0 -1.710309 1.160867 -0.252273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522364 0.000000 3 C 2.534492 2.660203 0.000000 4 C 1.543475 2.534492 1.522431 0.000000 5 H 1.106492 2.176544 3.292023 2.182203 0.000000 6 H 1.107351 2.154496 3.281975 2.187246 1.761900 7 H 2.182189 3.291155 2.176552 1.106494 2.292006 8 H 2.187249 3.282805 2.154603 1.107333 2.895751 9 C 2.535783 1.462440 2.394804 2.918132 2.978302 10 H 3.460322 2.205880 3.410439 3.987098 3.738167 11 C 2.918387 2.394751 1.462518 2.535603 3.459842 12 H 3.987391 3.410369 2.205942 3.460114 4.450377 13 H 3.515127 3.752470 1.093885 2.209215 4.210787 14 H 2.209197 1.093854 3.752420 3.515145 2.574038 15 C 3.042450 2.746484 1.884386 2.635004 4.106996 16 H 3.473426 3.570091 2.357916 2.810625 4.538799 17 C 2.635000 1.885179 2.745989 3.042918 3.664857 18 H 2.810328 2.358189 3.569700 3.474049 3.796201 19 C 4.635566 3.557383 3.556478 4.635527 5.576171 20 H 4.817946 3.615588 3.614705 4.817738 5.621968 21 H 5.609123 4.546567 4.545698 5.609153 6.583428 22 O 3.866519 2.691725 3.662898 4.305134 4.788079 23 O 4.304999 3.663746 2.690966 3.866498 5.314883 6 7 8 9 10 6 H 0.000000 7 H 2.896525 0.000000 8 H 2.305089 1.761928 0.000000 9 C 3.445345 3.458417 3.871466 0.000000 10 H 4.319188 4.448718 4.951645 1.083804 0.000000 11 C 3.871106 2.977268 3.445459 1.351819 2.147611 12 H 4.951273 3.737118 4.319141 2.147622 2.542970 13 H 4.183865 2.574270 2.518630 3.361213 4.296790 14 H 2.518831 4.209961 4.184731 2.179509 2.479055 15 C 3.288106 3.664751 2.713497 2.969516 3.842539 16 H 3.496842 3.796841 2.452220 3.949229 4.883056 17 C 2.712481 4.107144 3.289786 2.605853 3.309196 18 H 2.451005 4.539309 3.498922 3.455998 4.119961 19 C 4.983011 5.575537 4.984016 3.271491 3.521844 20 H 5.368910 5.620913 5.369583 2.908116 2.911085 21 H 5.833438 6.582950 5.834596 4.350144 4.518381 22 O 4.033176 5.314467 4.650627 2.944442 3.226561 23 O 4.649236 4.787742 4.033993 3.436642 4.039551 11 12 13 14 15 11 C 0.000000 12 H 1.083795 0.000000 13 H 2.179522 2.479039 0.000000 14 H 3.361174 4.296735 4.843350 0.000000 15 C 2.605585 3.308797 2.405949 3.613208 0.000000 16 H 3.456109 4.120016 2.546760 4.423417 1.086495 17 C 2.969186 3.842005 3.612772 2.406662 1.499663 18 H 3.948828 4.882489 4.423178 2.546898 2.287028 19 C 3.270897 3.520778 4.036068 4.037200 2.341487 20 H 2.907450 2.909814 4.093282 4.094476 2.950174 21 H 4.349591 4.517351 4.914329 4.915431 3.127464 22 O 3.435894 4.038447 4.435112 2.903729 2.350352 23 O 2.944265 3.226075 2.902709 4.436009 1.429111 16 17 18 19 20 16 H 0.000000 17 C 2.286894 0.000000 18 H 2.700449 1.086455 0.000000 19 C 3.200176 2.341469 3.200250 0.000000 20 H 3.919248 2.950198 3.919282 1.098294 0.000000 21 H 3.773148 3.127385 3.773203 1.097755 1.863802 22 O 3.235355 1.429013 2.048879 1.448125 2.083568 23 O 2.048888 2.350374 3.235489 1.448093 2.083579 21 22 23 21 H 0.000000 22 O 2.067452 0.000000 23 O 2.067437 2.321847 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): 1.9791962 1.1027666 1.0112677 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 383.3140455407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000095 0.000000 0.000019 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524118548816E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.93D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=1.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299164 0.000083299 -0.000228081 2 6 -0.046298069 0.014149964 -0.039354234 3 6 -0.046258029 -0.014137620 -0.039353623 4 6 -0.000323206 -0.000080700 -0.000232922 5 1 -0.001202097 -0.000564419 0.001664395 6 1 0.001552578 0.000173758 -0.000152481 7 1 -0.001206339 0.000564921 0.001661485 8 1 0.001547174 -0.000173196 -0.000151088 9 6 -0.003241972 0.005165163 0.005292638 10 1 0.004024192 -0.001011261 0.001057307 11 6 -0.003233821 -0.005161831 0.005287393 12 1 0.004025740 0.001015320 0.001058679 13 1 -0.000694594 -0.000617463 -0.000375790 14 1 -0.000701278 0.000618833 -0.000379915 15 6 0.042877786 0.018532795 0.037460541 16 1 -0.002613061 -0.003047882 -0.001543367 17 6 0.042888822 -0.018551085 0.037444280 18 1 -0.002619320 0.003051043 -0.001549385 19 6 0.005067881 -0.000001442 -0.001751877 20 1 0.000100632 0.000000101 -0.000075707 21 1 0.000431745 0.000000255 -0.000281930 22 8 0.003084153 0.002469420 -0.002744276 23 8 0.003090246 -0.002477976 -0.002752044 ------------------------------------------------------------------- Cartesian Forces: Max 0.046298069 RMS 0.014865377 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 = 0.000006534 at pt 45 Maximum DWI gradient std dev = 0.002016854 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.80462 # 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 2.122711 -0.771149 -0.578476 2 6 0 0.923911 -1.325722 0.185381 3 6 0 0.922865 1.325602 0.185931 4 6 0 2.122610 0.772251 -0.577467 5 1 0 3.072347 -1.147838 -0.155170 6 1 0 2.090998 -1.150733 -1.618292 7 1 0 3.071699 1.148487 -0.152527 8 1 0 2.092014 1.153211 -1.616794 9 6 0 0.628309 -0.674978 1.470028 10 1 0 0.279341 -1.276149 2.300838 11 6 0 0.627683 0.673995 1.470326 12 1 0 0.278142 1.274498 2.301366 13 1 0 0.864277 2.419269 0.184936 14 1 0 0.865813 -2.419381 0.183637 15 6 0 -0.481257 0.755437 -0.869376 16 1 0 -0.361807 1.339342 -1.780531 17 6 0 -0.481239 -0.755192 -0.869720 18 1 0 -0.361553 -1.338904 -1.780920 19 6 0 -2.357080 -0.000191 0.320293 20 1 0 -2.198110 -0.000360 1.407110 21 1 0 -3.402515 -0.000262 -0.014991 22 8 0 -1.709231 -1.160393 -0.253244 23 8 0 -1.709482 1.160278 -0.252911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525828 0.000000 3 C 2.533834 2.651324 0.000000 4 C 1.543400 2.533833 1.525897 0.000000 5 H 1.105845 2.182521 3.294622 2.183364 0.000000 6 H 1.107387 2.155447 3.279023 2.186820 1.761755 7 H 2.183349 3.293765 2.182524 1.105848 2.296327 8 H 2.186825 3.279849 2.155561 1.107369 2.896934 9 C 2.537490 1.470090 2.395410 2.918843 2.972909 10 H 3.455935 2.212031 3.414098 3.984749 3.721468 11 C 2.919099 2.395350 1.470168 2.537306 3.455098 12 H 3.985047 3.414023 2.212091 3.455720 4.439579 13 H 3.513577 3.745466 1.095236 2.208468 4.208979 14 H 2.208457 1.095203 3.745418 3.513593 2.569126 15 C 3.032447 2.723643 1.846705 2.620233 4.093978 16 H 3.474469 3.552527 2.348945 2.818029 4.541066 17 C 2.620235 1.847482 2.723162 3.032907 3.645920 18 H 2.817762 2.349241 3.552158 3.475103 3.804108 19 C 4.633647 3.541205 3.540314 4.633602 5.569725 20 H 4.817277 3.605026 3.604156 4.817063 5.615616 21 H 5.607130 4.529344 4.528488 5.607153 6.577266 22 O 3.865367 2.674539 3.647050 4.303863 4.782600 23 O 4.303732 3.647883 2.673792 3.865338 5.310636 6 7 8 9 10 6 H 0.000000 7 H 2.897698 0.000000 8 H 2.303945 1.761784 0.000000 9 C 3.450149 3.453674 3.874684 0.000000 10 H 4.319423 4.437919 4.953323 1.083250 0.000000 11 C 3.874337 2.971870 3.450250 1.348973 2.148058 12 H 4.952970 3.720408 4.319354 2.148068 2.550647 13 H 4.183467 2.569335 2.521204 3.358796 4.298291 14 H 2.521408 4.208162 4.184320 2.180402 2.476584 15 C 3.287987 3.645801 2.708982 2.958046 3.841367 16 H 3.499007 3.804707 2.466312 3.950183 4.889727 17 C 2.707992 4.094110 3.289644 2.590743 3.301865 18 H 2.465130 4.541586 3.501081 3.462555 4.132243 19 C 4.986708 5.569081 4.987693 3.269522 3.535723 20 H 5.373347 5.614553 5.374001 2.906495 2.926457 21 H 5.837196 6.576777 5.838333 4.348341 4.532881 22 O 4.037968 5.310213 4.654191 2.944383 3.239005 23 O 4.652816 4.782250 4.038763 3.435397 4.051324 11 12 13 14 15 11 C 0.000000 12 H 1.083241 0.000000 13 H 2.180409 2.476557 0.000000 14 H 3.358757 4.298241 4.838651 0.000000 15 C 2.590479 3.301472 2.385451 3.605954 0.000000 16 H 3.462636 4.132266 2.555893 4.415088 1.088768 17 C 2.957718 3.840845 3.605540 2.386134 1.510629 18 H 3.949804 4.889186 4.414874 2.556040 2.287248 19 C 3.268931 3.534668 4.031036 4.032144 2.346273 20 H 2.905831 2.925198 4.089808 4.090986 2.949779 21 H 4.347791 4.531861 4.909137 4.910215 3.136049 22 O 3.434653 4.050232 4.430455 2.899442 2.357529 23 O 2.944207 3.238522 2.898449 4.431329 1.432642 16 17 18 19 20 16 H 0.000000 17 C 2.287119 0.000000 18 H 2.678245 1.088729 0.000000 19 C 3.192009 2.346260 3.192080 0.000000 20 H 3.915081 2.949808 3.915121 1.098381 0.000000 21 H 3.762655 3.135974 3.762701 1.097885 1.863589 22 O 3.224411 1.432548 2.044968 1.447316 2.083616 23 O 2.044973 2.357554 3.224537 1.447285 2.083628 21 22 23 21 H 0.000000 22 O 2.066369 0.000000 23 O 2.066354 2.320671 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): 1.9841213 1.1066725 1.0142061 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 383.5874583133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000129 0.000000 0.000059 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618451756015E-01 A.U. after 13 cycles NFock= 12 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=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.79D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.82D-09 Max=5.57D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001209410 0.000153438 -0.000316796 2 6 -0.046632045 0.014338972 -0.038180036 3 6 -0.046577897 -0.014321946 -0.038168932 4 6 -0.001232676 -0.000151299 -0.000321749 5 1 -0.001403439 -0.000598057 0.001882716 6 1 0.001666974 0.000136987 -0.000120672 7 1 -0.001407491 0.000598051 0.001879161 8 1 0.001661096 -0.000136275 -0.000118991 9 6 -0.002897150 0.003890472 0.003991495 10 1 0.004162064 -0.001025687 0.000959532 11 6 -0.002889705 -0.003885727 0.003987628 12 1 0.004163212 0.001029829 0.000960854 13 1 -0.000887495 -0.000678061 -0.000535190 14 1 -0.000894187 0.000679564 -0.000539213 15 6 0.042189983 0.016760090 0.037221686 16 1 -0.002123851 -0.003039288 -0.001077035 17 6 0.042212616 -0.016783149 0.037215167 18 1 -0.002129879 0.003042388 -0.001082062 19 6 0.005560678 -0.000001882 -0.001825278 20 1 0.000122826 0.000000130 -0.000080074 21 1 0.000477096 0.000000145 -0.000302568 22 8 0.004031649 0.002563419 -0.002711005 23 8 0.004037029 -0.002572113 -0.002718638 ------------------------------------------------------------------- Cartesian Forces: Max 0.046632045 RMS 0.014660547 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= -0.0010641363 Current lowest Hessian eigenvalue = 0.0005784274 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005581 at pt 67 Maximum DWI gradient std dev = 0.001685372 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 2.06243 # 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 2.122176 -0.771090 -0.578583 2 6 0 0.909167 -1.321184 0.173513 3 6 0 0.908141 1.321071 0.174067 4 6 0 2.122068 0.772193 -0.577575 5 1 0 3.066729 -1.150135 -0.147673 6 1 0 2.097460 -1.150309 -1.618691 7 1 0 3.066066 1.150783 -0.145045 8 1 0 2.098453 1.152791 -1.617186 9 6 0 0.627451 -0.673887 1.471094 10 1 0 0.295208 -1.280083 2.304356 11 6 0 0.626826 0.672906 1.471391 12 1 0 0.294013 1.278448 2.304890 13 1 0 0.860577 2.416686 0.182641 14 1 0 0.862086 -2.416791 0.181327 15 6 0 -0.468075 0.760454 -0.857662 16 1 0 -0.368870 1.328134 -1.784072 17 6 0 -0.468048 -0.760217 -0.858007 18 1 0 -0.368637 -1.327685 -1.784479 19 6 0 -2.355245 -0.000192 0.319706 20 1 0 -2.197599 -0.000359 1.406802 21 1 0 -3.400630 -0.000262 -0.016170 22 8 0 -1.708159 -1.159777 -0.253881 23 8 0 -1.708410 1.159659 -0.253549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529589 0.000000 3 C 2.533279 2.642256 0.000000 4 C 1.543283 2.533276 1.529658 0.000000 5 H 1.105232 2.188034 3.296950 2.184615 0.000000 6 H 1.107359 2.157136 3.276612 2.186445 1.761641 7 H 2.184600 3.296106 2.188030 1.105236 2.300919 8 H 2.186452 3.277431 2.157255 1.107340 2.898360 9 C 2.538667 1.477185 2.396022 2.919259 2.966024 10 H 3.450830 2.217911 3.417575 3.981807 3.702792 11 C 2.919518 2.395955 1.477262 2.538477 3.449344 12 H 3.982110 3.417495 2.217967 3.450607 4.427306 13 H 3.511838 3.738197 1.096680 2.207634 4.206950 14 H 2.207628 1.096646 3.738153 3.511852 2.563808 15 C 3.022071 2.700617 1.809068 2.605269 4.080352 16 H 3.473507 3.533327 2.337759 2.823026 4.541251 17 C 2.605275 1.809817 2.700154 3.022519 3.626466 18 H 2.822788 2.338066 3.532983 3.474149 3.809514 19 C 4.631253 3.524596 3.523724 4.631201 5.562249 20 H 4.816247 3.594103 3.593248 4.816027 5.608166 21 H 5.604630 4.511670 4.510833 5.604646 6.570102 22 O 3.863674 2.656899 3.630808 4.302084 4.776079 23 O 4.301956 3.631621 2.656171 3.863636 5.305498 6 7 8 9 10 6 H 0.000000 7 H 2.899113 0.000000 8 H 2.303101 1.761669 0.000000 9 C 3.454660 3.447923 3.877895 0.000000 10 H 4.319173 4.425645 4.954701 1.082675 0.000000 11 C 3.877562 2.964983 3.454747 1.346794 2.148946 12 H 4.954369 3.701724 4.319083 2.148955 2.558531 13 H 4.183077 2.563996 2.523716 3.356501 4.299700 14 H 2.523923 4.206142 4.183917 2.180887 2.474007 15 C 3.288183 3.626339 2.705156 2.946288 3.839890 16 H 3.500402 3.810072 2.479169 3.949284 4.894797 17 C 2.704190 4.080465 3.289814 2.575321 3.294444 18 H 2.478020 4.541776 3.502467 3.466756 4.142647 19 C 4.990665 5.561596 4.991627 3.267419 3.549909 20 H 5.378060 5.607097 5.378691 2.904940 2.942343 21 H 5.841205 6.569603 5.842319 4.346396 4.547747 22 O 4.042961 5.305069 4.657989 2.943926 3.251542 23 O 4.656631 4.775717 4.043730 3.434025 4.063213 11 12 13 14 15 11 C 0.000000 12 H 1.082666 0.000000 13 H 2.180890 2.473969 0.000000 14 H 3.356463 4.299654 4.833477 0.000000 15 C 2.575065 3.294060 2.364455 3.597737 0.000000 16 H 3.466810 4.142643 2.562117 4.404828 1.091026 17 C 2.945961 3.839376 3.597347 2.365102 1.520671 18 H 3.948924 4.894279 4.404638 2.562269 2.286745 19 C 3.266831 3.548864 4.025120 4.026204 2.350785 20 H 2.904279 2.941095 4.085721 4.086882 2.949219 21 H 4.345848 4.546736 4.902963 4.904016 3.144309 22 O 3.433285 4.062135 4.424934 2.894072 2.364243 23 O 2.943751 3.251064 2.893107 4.425784 1.436227 16 17 18 19 20 16 H 0.000000 17 C 2.286623 0.000000 18 H 2.655819 1.090987 0.000000 19 C 3.183711 2.350778 3.183778 0.000000 20 H 3.910348 2.949253 3.910392 1.098467 0.000000 21 H 3.752557 3.144243 3.752593 1.098018 1.863366 22 O 3.213235 1.436138 2.040893 1.446499 2.083667 23 O 2.040895 2.364274 3.213350 1.446469 2.083678 21 22 23 21 H 0.000000 22 O 2.065294 0.000000 23 O 2.065279 2.319436 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): 1.9894293 1.1108435 1.0173204 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 383.8934683383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000163 0.000000 0.000096 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710503705160E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.35D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.73D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.63D-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 -0.002145827 0.000207695 -0.000352493 2 6 -0.045776152 0.014052300 -0.036199424 3 6 -0.045707188 -0.014029843 -0.036176522 4 6 -0.002167580 -0.000206037 -0.000357525 5 1 -0.001579622 -0.000606811 0.002063892 6 1 0.001739859 0.000088521 -0.000076134 7 1 -0.001583277 0.000606293 0.002059594 8 1 0.001733484 -0.000087755 -0.000074249 9 6 -0.002512700 0.002883109 0.002735864 10 1 0.004227036 -0.001014073 0.000836862 11 6 -0.002505341 -0.002876974 0.002734030 12 1 0.004227821 0.001018197 0.000838229 13 1 -0.001060775 -0.000705969 -0.000671235 14 1 -0.001067457 0.000707686 -0.000675166 15 6 0.040408759 0.014776492 0.036072304 16 1 -0.001615034 -0.002950764 -0.000659227 17 6 0.040443060 -0.014804357 0.036076355 18 1 -0.001620507 0.002953605 -0.000663068 19 6 0.005971620 -0.000002380 -0.001861143 20 1 0.000146455 0.000000167 -0.000083463 21 1 0.000516902 0.000000015 -0.000319217 22 8 0.004961063 0.002597333 -0.002620241 23 8 0.004965402 -0.002606452 -0.002628024 ------------------------------------------------------------------- Cartesian Forces: Max 0.045776152 RMS 0.014123617 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 = 0.000005270 at pt 29 Maximum DWI gradient std dev = 0.001486937 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 2.32024 # 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 2.121304 -0.771013 -0.578696 2 6 0 0.894187 -1.316602 0.161857 3 6 0 0.893186 1.316497 0.162421 4 6 0 2.121189 0.772116 -0.577691 5 1 0 3.060210 -1.152529 -0.139176 6 1 0 2.104437 -1.150077 -1.618916 7 1 0 3.059534 1.153174 -0.136566 8 1 0 2.105404 1.152561 -1.617403 9 6 0 0.626685 -0.673044 1.471805 10 1 0 0.311959 -1.284120 2.307534 11 6 0 0.626063 0.672066 1.472102 12 1 0 0.310767 1.282501 2.308074 13 1 0 0.856064 2.413929 0.179755 14 1 0 0.857548 -2.414027 0.178426 15 6 0 -0.455020 0.765028 -0.845916 16 1 0 -0.374283 1.316847 -1.786228 17 6 0 -0.454980 -0.764801 -0.846258 18 1 0 -0.374070 -1.316388 -1.786648 19 6 0 -2.353198 -0.000193 0.319085 20 1 0 -2.196967 -0.000359 1.406469 21 1 0 -3.398509 -0.000262 -0.017464 22 8 0 -1.706810 -1.159130 -0.254518 23 8 0 -1.707060 1.159010 -0.254188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533591 0.000000 3 C 2.532830 2.633099 0.000000 4 C 1.543129 2.532826 1.533658 0.000000 5 H 1.104662 2.192988 3.298946 2.185936 0.000000 6 H 1.107263 2.159535 3.274795 2.186152 1.761573 7 H 2.185921 3.298117 2.192973 1.104666 2.305704 8 H 2.186161 3.275604 2.159658 1.107244 2.900043 9 C 2.539299 1.483809 2.396619 2.919325 2.957568 10 H 3.444899 2.223505 3.420898 3.978183 3.681927 11 C 2.919587 2.396545 1.483883 2.539106 3.442445 12 H 3.978493 3.420813 2.223554 3.444670 4.413370 13 H 3.509976 3.730768 1.098196 2.206765 4.204711 14 H 2.206764 1.098161 3.730728 3.509987 2.558118 15 C 3.011357 2.677527 1.771588 2.590144 4.066122 16 H 3.470626 3.512706 2.324588 2.825716 4.539421 17 C 2.590147 1.772295 2.677086 3.011791 3.606502 18 H 2.825504 2.324897 3.512391 3.471274 3.812518 19 C 4.628319 3.507586 3.506740 4.628261 5.553635 20 H 4.814795 3.582846 3.582012 4.814569 5.599502 21 H 5.601551 4.493567 4.492756 5.601561 6.561828 22 O 3.861370 2.638816 3.614215 4.299736 4.768420 23 O 4.299612 3.615001 2.638114 3.861324 5.299368 6 7 8 9 10 6 H 0.000000 7 H 2.900782 0.000000 8 H 2.302639 1.761602 0.000000 9 C 3.458883 3.441029 3.881063 0.000000 10 H 4.318328 4.411711 4.955703 1.082086 0.000000 11 C 3.880745 2.956528 3.458954 1.345110 2.150179 12 H 4.955395 3.680857 4.318214 2.150187 2.566622 13 H 4.182797 2.558288 2.526198 3.354312 4.301053 14 H 2.526409 4.203913 4.183622 2.181089 2.471327 15 C 3.288766 3.606373 2.702063 2.934275 3.838166 16 H 3.501109 3.813039 2.490851 3.946693 4.898453 17 C 2.701121 4.066214 3.290366 2.559655 3.286988 18 H 2.489737 4.539949 3.503162 3.468850 4.151386 19 C 4.994857 5.552975 4.995794 3.265148 3.564472 20 H 5.383018 5.598428 5.383625 2.903409 2.958830 21 H 5.845438 6.561320 5.846526 4.344277 4.563056 22 O 4.048119 5.298933 4.662011 2.943072 3.264225 23 O 4.660673 4.768048 4.048861 3.432468 4.075260 11 12 13 14 15 11 C 0.000000 12 H 1.082078 0.000000 13 H 2.181088 2.471278 0.000000 14 H 3.354273 4.301010 4.827956 0.000000 15 C 2.559412 3.286619 2.343036 3.588663 0.000000 16 H 3.468883 4.151358 2.565625 4.392800 1.093256 17 C 2.933944 3.837658 3.588295 2.343640 1.529829 18 H 3.946348 4.897956 4.392634 2.565776 2.285568 19 C 3.264563 3.563437 4.018303 4.019361 2.354967 20 H 2.902751 2.957592 4.081006 4.082149 2.948463 21 H 4.343732 4.562053 4.895774 4.896800 3.152162 22 O 3.431733 4.074194 4.418559 2.887583 2.370467 23 O 2.942899 3.263749 2.886647 4.419384 1.439780 16 17 18 19 20 16 H 0.000000 17 C 2.285458 0.000000 18 H 2.633235 1.093219 0.000000 19 C 3.175381 2.354970 3.175442 0.000000 20 H 3.905191 2.948503 3.905238 1.098549 0.000000 21 H 3.742893 3.152108 3.742918 1.098153 1.863139 22 O 3.201910 1.439698 2.036749 1.445674 2.083718 23 O 2.036751 2.370506 3.202014 1.445645 2.083729 21 22 23 21 H 0.000000 22 O 2.064223 0.000000 23 O 2.064207 2.318140 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): 1.9950863 1.1152922 1.0206225 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 384.2322592818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000198 0.000000 0.000130 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798281486869E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.88D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.22D-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 -0.003063446 0.000243196 -0.000327070 2 6 -0.043734321 0.013275949 -0.033445241 3 6 -0.043650828 -0.013247637 -0.033410007 4 6 -0.003082888 -0.000242006 -0.000332136 5 1 -0.001722791 -0.000589834 0.002200045 6 1 0.001768260 0.000031847 -0.000020530 7 1 -0.001725817 0.000588806 0.002194914 8 1 0.001761399 -0.000031115 -0.000018546 9 6 -0.002091511 0.002101810 0.001576240 10 1 0.004221208 -0.000978125 0.000698632 11 6 -0.002083613 -0.002094323 0.001577104 12 1 0.004221691 0.000982118 0.000700156 13 1 -0.001204061 -0.000697281 -0.000774822 14 1 -0.001210726 0.000699274 -0.000778691 15 6 0.037570676 0.012637692 0.034009638 16 1 -0.001125476 -0.002796683 -0.000314950 17 6 0.037615904 -0.012670025 0.034024464 18 1 -0.001130142 0.002799053 -0.000317494 19 6 0.006293896 -0.000002954 -0.001860491 20 1 0.000171276 0.000000212 -0.000085854 21 1 0.000550249 -0.000000137 -0.000331497 22 8 0.005824050 0.002567027 -0.002477833 23 8 0.005827014 -0.002576865 -0.002486032 ------------------------------------------------------------------- Cartesian Forces: Max 0.043734321 RMS 0.013258278 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 = 0.000005376 at pt 29 Maximum DWI gradient std dev = 0.001401159 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 2.57805 # 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 2.120042 -0.770921 -0.578797 2 6 0 0.879001 -1.312035 0.150432 3 6 0 0.878032 1.311942 0.151011 4 6 0 2.119921 0.772025 -0.577793 5 1 0 3.052676 -1.154981 -0.129548 6 1 0 2.111972 -1.150084 -1.618907 7 1 0 3.051988 1.155621 -0.126962 8 1 0 2.112908 1.152571 -1.617385 9 6 0 0.626020 -0.672386 1.472174 10 1 0 0.329815 -1.288272 2.310362 11 6 0 0.625402 0.671410 1.472472 12 1 0 0.328624 1.286670 2.310909 13 1 0 0.850673 2.411071 0.176288 14 1 0 0.852128 -2.411160 0.174942 15 6 0 -0.442167 0.769164 -0.834178 16 1 0 -0.378111 1.305456 -1.787230 17 6 0 -0.442108 -0.768949 -0.834512 18 1 0 -0.377916 -1.304989 -1.787659 19 6 0 -2.350895 -0.000194 0.318424 20 1 0 -2.196177 -0.000358 1.406102 21 1 0 -3.396099 -0.000263 -0.018899 22 8 0 -1.705139 -1.158451 -0.255160 23 8 0 -1.705388 1.158329 -0.254832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537779 0.000000 3 C 2.532494 2.623977 0.000000 4 C 1.542946 2.532489 1.537840 0.000000 5 H 1.104143 2.197252 3.300529 2.187306 0.000000 6 H 1.107095 2.162638 3.273650 2.185974 1.761573 7 H 2.187290 3.299719 2.197223 1.104148 2.310603 8 H 2.185986 3.274444 2.162762 1.107076 2.902003 9 C 2.539349 1.490018 2.397194 2.918977 2.947383 10 H 3.437994 2.228782 3.424099 3.973756 3.658537 11 C 2.919242 2.397115 1.490088 2.539153 3.434215 12 H 3.974073 3.424010 2.228822 3.437761 4.397493 13 H 3.508066 3.723304 1.099761 2.205924 4.202271 14 H 2.205927 1.099726 3.723269 3.508073 2.552080 15 C 3.000333 2.654492 1.734397 2.574886 4.051267 16 H 3.465895 3.490863 2.309700 2.826208 4.535632 17 C 2.574881 1.735046 2.654079 3.000750 3.586016 18 H 2.826017 2.309997 3.490583 3.466548 3.813240 19 C 4.624750 3.490183 3.489370 4.624686 5.543716 20 H 4.812831 3.571264 3.570455 4.812600 5.589439 21 H 5.597786 4.475030 4.474254 5.597791 6.552275 22 O 3.858359 2.620281 3.597303 4.296733 4.759474 23 O 4.296612 3.598055 2.619612 3.858306 5.292095 6 7 8 9 10 6 H 0.000000 7 H 2.902723 0.000000 8 H 2.302655 1.761602 0.000000 9 C 3.462807 3.432807 3.884157 0.000000 10 H 4.316750 4.395838 4.956241 1.081486 0.000000 11 C 3.883858 2.946349 3.462861 1.343796 2.151694 12 H 4.955961 3.657472 4.316612 2.151701 2.574943 13 H 4.182753 2.552236 2.528700 3.352238 4.302407 14 H 2.528916 4.201482 4.183561 2.181117 2.468543 15 C 3.289823 3.585892 2.699782 2.922046 3.836291 16 H 3.501217 3.813728 2.501479 3.942570 4.900903 17 C 2.698864 4.051334 3.291388 2.543821 3.279603 18 H 2.500403 4.536161 3.503255 3.469090 4.158718 19 C 4.999268 5.543052 5.000176 3.262669 3.579549 20 H 5.388200 5.588364 5.388778 2.901859 2.976079 21 H 5.849868 6.551761 5.850926 4.341945 4.578958 22 O 4.053419 5.291656 4.666258 2.941810 3.277162 23 O 4.664944 4.759095 4.054130 3.430675 4.087558 11 12 13 14 15 11 C 0.000000 12 H 1.081479 0.000000 13 H 2.181114 2.468485 0.000000 14 H 3.352197 4.302366 4.822232 0.000000 15 C 2.543598 3.279253 2.321279 3.578824 0.000000 16 H 3.469108 4.158674 2.566651 4.379137 1.095454 17 C 2.921710 3.835788 3.578482 2.321832 1.538113 18 H 3.942240 4.900423 4.378998 2.566793 2.283717 19 C 3.262089 3.578525 4.010541 4.011571 2.358738 20 H 2.901204 2.974850 4.075626 4.076749 2.947469 21 H 4.341405 4.577964 4.887504 4.888499 3.159495 22 O 3.429945 4.086504 4.411328 2.879910 2.376144 23 O 2.941640 3.276690 2.879006 4.412124 1.443197 16 17 18 19 20 16 H 0.000000 17 C 2.283621 0.000000 18 H 2.610445 1.095421 0.000000 19 C 3.167077 2.358752 3.167131 0.000000 20 H 3.899729 2.947515 3.899775 1.098627 0.000000 21 H 3.733650 3.159456 3.733664 1.098288 1.862912 22 O 3.190467 1.443124 2.032620 1.444839 2.083768 23 O 2.032622 2.376195 3.190560 1.444810 2.083778 21 22 23 21 H 0.000000 22 O 2.063144 0.000000 23 O 2.063129 2.316780 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): 2.0010544 1.1200428 1.0241326 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 384.6046051249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000233 0.000000 0.000163 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879763785340E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.79D-06 Max=7.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.24D-09 Max=4.52D-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 -0.003919422 0.000256615 -0.000231109 2 6 -0.040468157 0.011987104 -0.029904491 3 6 -0.040371956 -0.011953074 -0.029857571 4 6 -0.003935731 -0.000255843 -0.000236153 5 1 -0.001823413 -0.000545759 0.002281803 6 1 0.001748054 -0.000029627 0.000044561 7 1 -0.001825562 0.000544242 0.002275774 8 1 0.001740754 0.000030235 0.000046522 9 6 -0.001626849 0.001497081 0.000547991 10 1 0.004141072 -0.000917316 0.000552622 11 6 -0.001617807 -0.001488299 0.000552168 12 1 0.004141338 0.000921055 0.000554435 13 1 -0.001307735 -0.000648938 -0.000838555 14 1 -0.001314375 0.000651227 -0.000842389 15 6 0.033667719 0.010361593 0.030987202 16 1 -0.000683795 -0.002586552 -0.000058596 17 6 0.033721858 -0.010397474 0.031012015 18 1 -0.000687513 0.002588273 -0.000059841 19 6 0.006513408 -0.000003637 -0.001821209 20 1 0.000197139 0.000000263 -0.000087042 21 1 0.000575460 -0.000000308 -0.000338275 22 8 0.006567109 0.002464266 -0.002285484 23 8 0.006568405 -0.002475127 -0.002294379 ------------------------------------------------------------------- Cartesian Forces: Max 0.040468157 RMS 0.012053599 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 = 0.000005696 at pt 19 Maximum DWI gradient std dev = 0.001439767 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 2.83585 # 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 2.118311 -0.770818 -0.578853 2 6 0 0.863630 -1.307566 0.139273 3 6 0 0.862702 1.307487 0.139873 4 6 0 2.118184 0.771922 -0.577851 5 1 0 3.043942 -1.157440 -0.118570 6 1 0 2.120146 -1.150393 -1.618578 7 1 0 3.043247 1.158071 -0.116016 8 1 0 2.121046 1.152882 -1.617047 9 6 0 0.625478 -0.671868 1.472203 10 1 0 0.349136 -1.292564 2.312842 11 6 0 0.624863 0.670896 1.472503 12 1 0 0.347945 1.290978 2.313398 13 1 0 0.844282 2.408206 0.172229 14 1 0 0.845706 -2.408283 0.170864 15 6 0 -0.429615 0.772839 -0.822507 16 1 0 -0.380430 1.293874 -1.787324 17 6 0 -0.429533 -0.772639 -0.822829 18 1 0 -0.380251 -1.293400 -1.787757 19 6 0 -2.348265 -0.000196 0.317711 20 1 0 -2.195170 -0.000356 1.405692 21 1 0 -3.393317 -0.000265 -0.020514 22 8 0 -1.703078 -1.157739 -0.255809 23 8 0 -1.703327 1.157613 -0.255484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542086 0.000000 3 C 2.532286 2.615053 0.000000 4 C 1.542741 2.532280 1.542139 0.000000 5 H 1.103689 2.200633 3.301586 2.188700 0.000000 6 H 1.106846 2.166467 3.273299 2.185958 1.761668 7 H 2.188684 3.300798 2.200586 1.103696 2.315513 8 H 2.185973 3.274074 2.166587 1.106827 2.904266 9 C 2.538735 1.495837 2.397754 2.918120 2.935185 10 H 3.429883 2.233680 3.427216 3.968342 3.632080 11 C 2.918388 2.397670 1.495900 2.538536 3.424365 12 H 3.968667 3.427124 2.233709 3.429648 4.379226 13 H 3.506205 3.715968 1.101349 2.205192 4.199632 14 H 2.205197 1.101317 3.715938 3.506206 2.545707 15 C 2.989008 2.631651 1.697677 2.559519 4.035729 16 H 3.459345 3.467989 2.293394 2.824594 4.529902 17 C 2.559500 1.698252 2.631272 2.989406 3.564981 18 H 2.824421 2.293662 3.467752 3.460001 3.811793 19 C 4.620389 3.472366 3.471595 4.620321 5.532220 20 H 4.810213 3.559336 3.558558 4.809977 5.577681 21 H 5.593169 4.456025 4.455293 5.593169 6.541175 22 O 3.854488 2.601255 3.580102 4.292942 4.749004 23 O 4.292823 3.580811 2.600630 3.854429 5.283444 6 7 8 9 10 6 H 0.000000 7 H 2.904964 0.000000 8 H 2.303276 1.761697 0.000000 9 C 3.466402 3.422970 3.887146 0.000000 10 H 4.314250 4.377579 4.956198 1.080880 0.000000 11 C 3.886868 2.934163 3.466438 1.342764 2.153456 12 H 4.955948 3.631028 4.314088 2.153462 2.583543 13 H 4.183114 2.545853 2.531298 3.350323 4.303847 14 H 2.531519 4.198854 4.183900 2.181082 2.465660 15 C 3.291478 3.564871 2.698444 2.909655 3.834417 16 H 3.500828 3.812254 2.511227 3.937069 4.902376 17 C 2.697550 4.035769 3.293003 2.527920 3.272473 18 H 2.510190 4.530427 3.502846 3.467727 4.164963 19 C 5.003885 5.531556 5.004760 3.259930 3.595377 20 H 5.393584 5.576609 5.394130 2.900243 2.994364 21 H 5.854475 6.540659 5.855499 4.339351 4.595708 22 O 4.058847 5.283003 4.670746 2.940114 3.290551 23 O 4.669460 4.748623 4.059521 3.428591 4.100277 11 12 13 14 15 11 C 0.000000 12 H 1.080875 0.000000 13 H 2.181079 2.465594 0.000000 14 H 3.350281 4.303807 4.816490 0.000000 15 C 2.527724 3.272151 2.299291 3.568300 0.000000 16 H 3.467735 4.164908 2.565445 4.363929 1.097619 17 C 2.909312 3.833916 3.567986 2.299781 1.545478 18 H 3.936751 4.901913 4.363819 2.565566 2.281115 19 C 3.259356 3.594364 4.001741 4.002737 2.361970 20 H 2.899592 2.993144 4.069506 4.070607 2.946165 21 H 4.338816 4.594725 4.878025 4.878985 3.166135 22 O 3.427868 4.099236 4.403207 2.870925 2.381173 23 O 2.939949 3.290085 2.870059 4.403971 1.446344 16 17 18 19 20 16 H 0.000000 17 C 2.281039 0.000000 18 H 2.587274 1.097591 0.000000 19 C 3.158823 2.361998 3.158869 0.000000 20 H 3.894055 2.946219 3.894100 1.098700 0.000000 21 H 3.724768 3.166115 3.724770 1.098421 1.862691 22 O 3.178890 1.446282 2.028581 1.443987 2.083813 23 O 2.028585 2.381240 3.178971 1.443959 2.083821 21 22 23 21 H 0.000000 22 O 2.062042 0.000000 23 O 2.062027 2.315352 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): 2.0072903 1.1251401 1.0278850 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 385.0123437680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000272 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.952833727941E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.97D-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 -0.004666238 0.000242884 -0.000050787 2 6 -0.035918500 0.010161536 -0.025548544 3 6 -0.035813713 -0.010122862 -0.025492256 4 6 -0.004678622 -0.000242461 -0.000055789 5 1 -0.001868485 -0.000472152 0.002296168 6 1 0.001672938 -0.000092199 0.000117579 7 1 -0.001869505 0.000470197 0.002289222 8 1 0.001665310 0.000092585 0.000119365 9 6 -0.001104056 0.001023863 -0.000316366 10 1 0.003976742 -0.000828343 0.000405956 11 6 -0.001093288 -0.001013834 -0.000308354 12 1 0.003976917 0.000831685 0.000408176 13 1 -0.001361651 -0.000558704 -0.000855342 14 1 -0.001368214 0.000561253 -0.000859147 15 6 0.028676472 0.007955230 0.026933085 16 1 -0.000311680 -0.002323965 0.000102020 17 6 0.028735526 -0.007992805 0.026965538 18 1 -0.000314417 0.002324896 0.000101959 19 6 0.006604167 -0.000004444 -0.001736594 20 1 0.000223978 0.000000313 -0.000086580 21 1 0.000589663 -0.000000496 -0.000337336 22 8 0.007123616 0.002274996 -0.002041057 23 8 0.007123040 -0.002287174 -0.002050916 ------------------------------------------------------------------- Cartesian Forces: Max 0.035918500 RMS 0.010493943 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 = 0.000006134 at pt 19 Maximum DWI gradient std dev = 0.001654810 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 3.09364 # 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 2.115970 -0.770712 -0.578809 2 6 0 0.848089 -1.303320 0.128454 3 6 0 0.847211 1.303260 0.129082 4 6 0 2.115838 0.771816 -0.577809 5 1 0 3.033709 -1.159823 -0.105866 6 1 0 2.129110 -1.151104 -1.617788 7 1 0 3.033011 1.160442 -0.103353 8 1 0 2.129968 1.153594 -1.616247 9 6 0 0.625109 -0.671460 1.471873 10 1 0 0.370527 -1.297027 2.314992 11 6 0 0.624500 0.670493 1.472177 12 1 0 0.369337 1.295458 2.315563 13 1 0 0.836675 2.405467 0.167538 14 1 0 0.838062 -2.405529 0.166153 15 6 0 -0.417523 0.775988 -0.811014 16 1 0 -0.381301 1.281939 -1.786794 17 6 0 -0.417414 -0.775806 -0.811320 18 1 0 -0.381134 -1.281463 -1.787225 19 6 0 -2.345185 -0.000198 0.316931 20 1 0 -2.193838 -0.000354 1.405223 21 1 0 -3.390026 -0.000268 -0.022367 22 8 0 -1.700518 -1.156991 -0.256472 23 8 0 -1.700767 1.156861 -0.256151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546420 0.000000 3 C 2.532236 2.606580 0.000000 4 C 1.542528 2.532229 1.546461 0.000000 5 H 1.103326 2.202823 3.301931 2.190079 0.000000 6 H 1.106503 2.171070 3.273946 2.186173 1.761898 7 H 2.190063 3.301172 2.202758 1.103334 2.320266 8 H 2.186190 3.274694 2.171183 1.106484 2.906871 9 C 2.537284 1.501246 2.398319 2.916593 2.920464 10 H 3.420185 2.238092 3.430295 3.961631 3.601655 11 C 2.916865 2.398233 1.501299 2.537085 3.412414 12 H 3.961965 3.430203 2.238107 3.419951 4.357820 13 H 3.504532 3.709011 1.102928 2.204681 4.196785 14 H 2.204687 1.102900 3.708986 3.504528 2.539024 15 C 2.977379 2.609195 1.661731 2.544075 4.019403 16 H 3.450937 3.444291 2.276023 2.820917 4.522169 17 C 2.544036 1.662211 2.608860 2.977755 3.543358 18 H 2.820756 2.276246 3.444105 3.451595 3.808270 19 C 4.614970 3.454078 3.453359 4.614899 5.518695 20 H 4.806691 3.546996 3.546255 4.806451 5.563722 21 H 5.587414 4.436475 4.435798 5.587411 6.528086 22 O 3.849505 2.581662 3.562641 4.288138 4.736622 23 O 4.288021 3.563296 2.581091 3.849441 5.273032 6 7 8 9 10 6 H 0.000000 7 H 2.907541 0.000000 8 H 2.304699 1.761926 0.000000 9 C 3.469594 3.411040 3.889975 0.000000 10 H 4.310530 4.356187 4.955383 1.080276 0.000000 11 C 3.889724 2.919464 3.469609 1.341954 2.155453 12 H 4.955170 3.600630 4.310345 2.155458 2.592485 13 H 4.184134 2.539166 2.534104 3.348661 4.305498 14 H 2.534331 4.196020 4.184893 2.181112 2.462697 15 C 3.293920 3.543272 2.698276 2.897199 3.832797 16 H 3.500061 3.808709 2.520323 3.930335 4.903158 17 C 2.697410 4.019416 3.295397 2.512113 3.265938 18 H 2.519331 4.522688 3.502052 3.465017 4.170543 19 C 5.008696 5.518036 5.009532 3.256859 3.612355 20 H 5.399139 5.562661 5.399646 2.898497 3.014135 21 H 5.859236 6.527573 5.860220 4.336422 4.613739 22 O 4.064390 5.272592 4.675512 2.937933 3.304733 23 O 4.674261 4.736244 4.065022 3.426152 4.113709 11 12 13 14 15 11 C 0.000000 12 H 1.080272 0.000000 13 H 2.181109 2.462627 0.000000 14 H 3.348615 4.305458 4.810997 0.000000 15 C 2.511952 3.265652 2.277231 3.557162 0.000000 16 H 3.465024 4.170488 2.562264 4.347214 1.099747 17 C 2.896847 3.832298 3.556881 2.277646 1.551794 18 H 3.930030 4.902713 4.347138 2.562352 2.277590 19 C 3.256294 3.611355 3.991713 3.992670 2.364446 20 H 2.897852 3.012925 4.062493 4.063567 2.944437 21 H 4.335896 4.612768 4.867096 4.868012 3.171799 22 O 3.425439 4.112684 4.394114 2.860392 2.385372 23 O 2.937777 3.304277 2.859570 4.394840 1.449018 16 17 18 19 20 16 H 0.000000 17 C 2.277535 0.000000 18 H 2.563401 1.099725 0.000000 19 C 3.150615 2.364492 3.150652 0.000000 20 H 3.888256 2.944498 3.888297 1.098765 0.000000 21 H 3.716138 3.171802 3.716129 1.098551 1.862492 22 O 3.167112 1.448970 2.024715 1.443107 2.083843 23 O 2.024723 2.385458 3.167182 1.443081 2.083849 21 22 23 21 H 0.000000 22 O 2.060886 0.000000 23 O 2.060873 2.313852 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): 2.0137338 1.1306636 1.0319391 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 385.4589429658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000318 0.000000 0.000235 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101528836386 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.65D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.33D-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 -0.005241050 0.000193995 0.000235225 2 6 -0.030042287 0.007791807 -0.020371448 3 6 -0.029936298 -0.007750942 -0.020310462 4 6 -0.005248848 -0.000193863 0.000230197 5 1 -0.001838812 -0.000365253 0.002223178 6 1 0.001532909 -0.000150951 0.000196636 7 1 -0.001838482 0.000362976 0.002215394 8 1 0.001525157 0.000151013 0.000198055 9 6 -0.000500244 0.000644941 -0.000976738 10 1 0.003709317 -0.000704097 0.000265631 11 6 -0.000487236 -0.000633753 -0.000964612 12 1 0.003709579 0.000706895 0.000268349 13 1 -0.001353459 -0.000426084 -0.000816987 14 1 -0.001359822 0.000428753 -0.000820712 15 6 0.022606012 0.005446072 0.021776430 16 1 -0.000026927 -0.002005194 0.000163749 17 6 0.022663259 -0.005482144 0.021811942 18 1 -0.000028799 0.002005296 0.000164591 19 6 0.006520032 -0.000005360 -0.001592847 20 1 0.000251678 0.000000350 -0.000083576 21 1 0.000587902 -0.000000689 -0.000324593 22 8 0.007399452 0.001976326 -0.001738157 23 8 0.007396967 -0.001990093 -0.001749244 ------------------------------------------------------------------- Cartesian Forces: Max 0.030042287 RMS 0.008574109 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 = 0.000006554 at pt 19 Maximum DWI gradient std dev = 0.002173492 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 3.35140 # 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 2.112755 -0.770619 -0.578542 2 6 0 0.832398 -1.299531 0.118130 3 6 0 0.831581 1.299495 0.118794 4 6 0 2.112620 0.771723 -0.577546 5 1 0 3.021472 -1.161953 -0.090777 6 1 0 2.139114 -1.152391 -1.616269 7 1 0 3.020780 1.162554 -0.088322 8 1 0 2.139918 1.154880 -1.614719 9 6 0 0.625038 -0.671147 1.471134 10 1 0 0.395050 -1.301677 2.316872 11 6 0 0.624437 0.670187 1.471447 12 1 0 0.393863 1.300125 2.317463 13 1 0 0.827438 2.403082 0.162141 14 1 0 0.828782 -2.403125 0.160730 15 6 0 -0.406191 0.778465 -0.799947 16 1 0 -0.380756 1.269411 -1.786025 17 6 0 -0.406051 -0.778302 -0.800233 18 1 0 -0.380599 -1.268937 -1.786450 19 6 0 -2.341435 -0.000201 0.316059 20 1 0 -2.191964 -0.000352 1.404668 21 1 0 -3.385983 -0.000274 -0.024543 22 8 0 -1.697265 -1.156217 -0.257155 23 8 0 -1.697516 1.156080 -0.256839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550617 0.000000 3 C 2.532401 2.599026 0.000000 4 C 1.542342 2.532395 1.550642 0.000000 5 H 1.103097 2.203319 3.301252 2.191360 0.000000 6 H 1.106039 2.176534 3.275947 2.186747 1.762320 7 H 2.191343 3.300530 2.203234 1.103107 2.324508 8 H 2.186766 3.276661 2.176632 1.106021 2.909853 9 C 2.534634 1.506149 2.398940 2.914080 2.902301 10 H 3.408219 2.241817 3.433395 3.953061 3.565725 11 C 2.914355 2.398855 1.506189 2.534436 3.397507 12 H 3.953405 3.433306 2.241817 3.407992 4.331948 13 H 3.503288 3.702877 1.104446 2.204577 4.193712 14 H 2.204583 1.104422 3.702858 3.503277 2.532124 15 C 2.965429 2.587477 1.627156 2.528619 4.002126 16 H 3.440542 3.420089 2.258097 2.815144 4.512266 17 C 2.528554 1.627521 2.587196 2.965783 3.521140 18 H 2.814991 2.258257 3.419967 3.441204 3.802741 19 C 4.607999 3.435207 3.434553 4.607928 5.502358 20 H 4.801774 3.534093 3.533398 4.801532 5.546674 21 H 5.580006 4.416239 4.415631 5.580002 6.512248 22 O 3.842945 2.561362 3.544985 4.281918 4.721673 23 O 4.281801 3.545573 2.560859 3.842879 5.260199 6 7 8 9 10 6 H 0.000000 7 H 2.910486 0.000000 8 H 2.307271 1.762346 0.000000 9 C 3.472187 3.396166 3.892522 0.000000 10 H 4.305072 4.330341 4.953448 1.079692 0.000000 11 C 3.892304 2.901338 3.472179 1.341335 2.157687 12 H 4.953280 3.564747 4.304865 2.157690 2.601802 13 H 4.186242 2.532269 2.537291 3.347433 4.307559 14 H 2.537525 4.192964 4.186967 2.181380 2.459728 15 C 3.297448 3.521089 2.699669 2.884895 3.831911 16 H 3.499098 3.803164 2.529083 3.922560 4.903686 17 C 2.698837 4.002113 3.298869 2.496745 3.260679 18 H 2.528142 4.512778 3.501055 3.461288 4.176117 19 C 5.013657 5.501715 5.014443 3.253356 3.631176 20 H 5.404766 5.545635 5.405226 2.896530 3.036150 21 H 5.864100 6.511747 5.865034 4.333061 4.633799 22 O 4.070014 5.259767 4.680612 2.935195 3.320325 23 O 4.679404 4.721309 4.070595 3.423289 4.128364 11 12 13 14 15 11 C 0.000000 12 H 1.079689 0.000000 13 H 2.181379 2.459657 0.000000 14 H 3.347385 4.307518 4.806207 0.000000 15 C 2.496628 3.260439 2.255402 3.545500 0.000000 16 H 3.461301 4.176074 2.557400 4.329014 1.101828 17 C 2.884537 3.831416 3.545259 2.255728 1.556767 18 H 3.922269 4.903261 4.328982 2.557439 2.272817 19 C 3.252805 3.630196 3.980103 3.981010 2.365789 20 H 2.895894 3.034953 4.054276 4.055318 2.942086 21 H 4.332549 4.632847 4.854265 4.855128 3.175980 22 O 3.422590 4.127359 4.383896 2.847863 2.388407 23 O 2.935052 3.319887 2.847096 4.384574 1.450889 16 17 18 19 20 16 H 0.000000 17 C 2.272786 0.000000 18 H 2.538348 1.101814 0.000000 19 C 3.142441 2.365853 3.142469 0.000000 20 H 3.882435 2.942156 3.882471 1.098822 0.000000 21 H 3.707602 3.176007 3.707581 1.098677 1.862345 22 O 3.155045 1.450858 2.021152 1.442186 2.083844 23 O 2.021166 2.388513 3.155105 1.442161 2.083847 21 22 23 21 H 0.000000 22 O 2.059631 0.000000 23 O 2.059620 2.312297 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): 2.0202668 1.1367541 1.0363963 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 385.9499088767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106498553352 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.55D-09 Max=4.69D-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 -0.005543681 0.000098404 0.000657719 2 6 -0.022899108 0.004935124 -0.014468139 3 6 -0.022803325 -0.004896390 -0.014409998 4 6 -0.005546609 -0.000098584 0.000652369 5 1 -0.001704788 -0.000220863 0.002030107 6 1 0.001311925 -0.000197497 0.000278506 7 1 -0.001702993 0.000218508 0.002021758 8 1 0.001304411 0.000197117 0.000279308 9 6 0.000215210 0.000331596 -0.001372130 10 1 0.003305406 -0.000532113 0.000138511 11 6 0.000230779 -0.000319440 -0.001356130 12 1 0.003306013 0.000534230 0.000141715 13 1 -0.001266224 -0.000255482 -0.000712799 14 1 -0.001272121 0.000258003 -0.000716292 15 6 0.015604867 0.002938991 0.015510683 16 1 0.000153372 -0.001617151 0.000129201 17 6 0.015650498 -0.002968690 0.015541924 18 1 0.000152080 0.001616570 0.000130448 19 6 0.006178414 -0.000006286 -0.001364328 20 1 0.000279555 0.000000348 -0.000076375 21 1 0.000561304 -0.000000863 -0.000292311 22 8 0.007244578 0.001532575 -0.001365629 23 8 0.007240435 -0.001548106 -0.001378118 ------------------------------------------------------------------- Cartesian Forces: Max 0.022899108 RMS 0.006333667 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 = 0.000006684 at pt 19 Maximum DWI gradient std dev = 0.003325719 at pt 73 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 3.60903 # 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 2.108132 -0.770588 -0.577733 2 6 0 0.816643 -1.296700 0.108679 3 6 0 0.815897 1.296694 0.109387 4 6 0 2.107996 0.771692 -0.576742 5 1 0 3.006430 -1.163374 -0.072167 6 1 0 2.150503 -1.154577 -1.613445 7 1 0 3.005759 1.163952 -0.069796 8 1 0 2.151236 1.157059 -1.611888 9 6 0 0.625607 -0.670934 1.469892 10 1 0 0.424624 -1.306402 2.318663 11 6 0 0.625020 0.669984 1.470219 12 1 0 0.423446 1.304867 2.319287 13 1 0 0.815788 2.401512 0.155965 14 1 0 0.817078 -2.401532 0.154522 15 6 0 -0.396272 0.779978 -0.789986 16 1 0 -0.378813 1.256062 -1.785703 17 6 0 -0.396102 -0.779836 -0.790250 18 1 0 -0.378668 -1.255595 -1.786117 19 6 0 -2.336591 -0.000207 0.315076 20 1 0 -2.189046 -0.000349 1.403994 21 1 0 -3.380743 -0.000283 -0.027127 22 8 0 -1.692979 -1.155465 -0.257857 23 8 0 -1.693233 1.155318 -0.257550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554316 0.000000 3 C 2.532915 2.593394 0.000000 4 C 1.542280 2.532912 1.554323 0.000000 5 H 1.103095 2.201283 3.298989 2.192318 0.000000 6 H 1.105414 2.182909 3.279947 2.187938 1.763016 7 H 2.192301 3.298317 2.201186 1.103105 2.327328 8 H 2.187958 3.280614 2.182983 1.105399 2.913161 9 C 2.529936 1.510291 2.399738 2.909872 2.879021 10 H 3.392699 2.244505 3.436583 3.941521 3.521683 11 C 2.910151 2.399658 1.510318 2.529745 3.378058 12 H 3.941878 3.436501 2.244491 3.392487 4.299194 13 H 3.502954 3.698514 1.105800 2.205215 4.190390 14 H 2.205220 1.105783 3.698502 3.502937 2.525409 15 C 2.953192 2.567363 1.595375 2.513345 3.983750 16 H 3.428031 3.396232 2.240614 2.807209 4.499972 17 C 2.513251 1.595610 2.567151 2.953529 3.498566 18 H 2.807062 2.240694 3.396190 3.428700 3.795395 19 C 4.598494 3.415608 3.415031 4.598426 5.481860 20 H 4.794397 3.520303 3.519660 4.794156 5.524912 21 H 5.569944 4.395132 4.394607 5.569944 6.492364 22 O 3.833914 2.540177 3.527381 4.273528 4.703083 23 O 4.273407 3.527888 2.539757 3.833849 5.243809 6 7 8 9 10 6 H 0.000000 7 H 2.913742 0.000000 8 H 2.311637 1.763039 0.000000 9 C 3.473641 3.376769 3.894415 0.000000 10 H 4.296880 4.297632 4.949653 1.079179 0.000000 11 C 3.894240 2.878119 3.473609 1.340918 2.160120 12 H 4.949542 3.520783 4.296655 2.160122 2.611269 13 H 4.190232 2.525568 2.541139 3.347013 4.310325 14 H 2.541383 4.189669 4.190914 2.182162 2.456997 15 C 3.302522 3.498561 2.703241 2.873400 3.832825 16 H 3.498327 3.795807 2.537944 3.914214 4.904850 17 C 2.702457 3.983720 3.303874 2.482738 3.258251 18 H 2.537070 4.500480 3.500239 3.457165 4.182951 19 C 5.018542 5.481249 5.019267 3.249321 3.653055 20 H 5.410070 5.523916 5.410470 2.894183 3.061644 21 H 5.868856 6.491892 5.869727 4.329165 4.657198 22 O 4.075533 5.243397 4.686061 2.931847 3.338485 23 O 4.684909 4.702750 4.076050 3.419981 4.145148 11 12 13 14 15 11 C 0.000000 12 H 1.079177 0.000000 13 H 2.182165 2.456934 0.000000 14 H 3.346963 4.310284 4.803045 0.000000 15 C 2.482672 3.258070 2.234566 3.533599 0.000000 16 H 3.457195 4.182935 2.551314 4.309597 1.103818 17 C 2.873045 3.832344 3.533408 2.234792 1.559814 18 H 3.913946 4.904457 4.309622 2.551286 2.266307 19 C 3.248792 3.652106 3.966240 3.967085 2.365309 20 H 2.893562 3.060468 4.044198 4.045199 2.938791 21 H 4.328676 4.656278 4.838699 4.839493 3.177707 22 O 3.419303 4.144172 4.372328 2.832512 2.389676 23 O 2.931728 3.338080 2.831816 4.372945 1.451370 16 17 18 19 20 16 H 0.000000 17 C 2.266298 0.000000 18 H 2.511657 1.103813 0.000000 19 C 3.134387 2.365389 3.134402 0.000000 20 H 3.876813 2.938869 3.876844 1.098868 0.000000 21 H 3.698997 3.177757 3.698960 1.098798 1.862323 22 O 3.142739 1.451355 2.018172 1.441218 2.083776 23 O 2.018193 2.389799 3.142786 1.441196 2.083776 21 22 23 21 H 0.000000 22 O 2.058210 0.000000 23 O 2.058202 2.310784 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): 2.0265527 1.1436476 1.0414184 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 386.4903050657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000463 0.000000 0.000355 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110032857236 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=9.30D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.03D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.86D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.10D-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 -0.005385116 -0.000053773 0.001243942 2 6 -0.014898269 0.001855391 -0.008243729 3 6 -0.014827159 -0.001824923 -0.008198233 4 6 -0.005383799 0.000053023 0.001237491 5 1 -0.001422428 -0.000041852 0.001664050 6 1 0.000986729 -0.000213982 0.000354840 7 1 -0.001419335 0.000039912 0.001655850 8 1 0.000980066 0.000213060 0.000354673 9 6 0.001063532 0.000067573 -0.001400718 10 1 0.002709578 -0.000295242 0.000028654 11 6 0.001081479 -0.000055016 -0.001382249 12 1 0.002710896 0.000296610 0.000032097 13 1 -0.001076153 -0.000066387 -0.000530300 14 1 -0.001081101 0.000068352 -0.000533247 15 6 0.008247704 0.000745261 0.008400599 16 1 0.000210363 -0.001137229 0.000014998 17 6 0.008270731 -0.000762497 0.008418222 18 1 0.000209176 0.001136479 0.000015884 19 6 0.005431369 -0.000006921 -0.001006871 20 1 0.000304372 0.000000269 -0.000061847 21 1 0.000493385 -0.000000954 -0.000225200 22 8 0.006399522 0.000899697 -0.000912550 23 8 0.006394459 -0.000916851 -0.000926355 ------------------------------------------------------------------- Cartesian Forces: Max 0.014898269 RMS 0.003953276 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 = 0.000005904 at pt 28 Maximum DWI gradient std dev = 0.006042325 at pt 73 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25716 NET REACTION COORDINATE UP TO THIS POINT = 3.86619 # 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 2.101116 -0.770766 -0.575441 2 6 0 0.801302 -1.295979 0.101110 3 6 0 0.800633 1.296006 0.101869 4 6 0 2.100985 0.771868 -0.574461 5 1 0 2.987950 -1.162882 -0.048766 6 1 0 2.163127 -1.158113 -1.608040 7 1 0 2.987324 1.163433 -0.046524 8 1 0 2.163764 1.160574 -1.606488 9 6 0 0.627837 -0.670860 1.468064 10 1 0 0.461946 -1.310425 2.320922 11 6 0 0.627277 0.669928 1.468417 12 1 0 0.460799 1.308906 2.321600 13 1 0 0.800500 2.401761 0.149356 14 1 0 0.801720 -2.401755 0.147872 15 6 0 -0.389313 0.780108 -0.783279 16 1 0 -0.375811 1.242573 -1.787325 17 6 0 -0.389127 -0.779979 -0.783531 18 1 0 -0.375689 -1.242113 -1.787735 19 6 0 -2.329939 -0.000216 0.314063 20 1 0 -2.183816 -0.000346 1.403206 21 1 0 -3.373644 -0.000298 -0.029823 22 8 0 -1.687233 -1.154979 -0.258526 23 8 0 -1.687492 1.154813 -0.258233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556627 0.000000 3 C 2.534078 2.591985 0.000000 4 C 1.542634 2.534080 1.556617 0.000000 5 H 1.103456 2.195816 3.294416 2.192332 0.000000 6 H 1.104601 2.189695 3.286773 2.190200 1.763998 7 H 2.192314 3.293812 2.195726 1.103465 2.326316 8 H 2.190218 3.287376 2.189738 1.104588 2.916201 9 C 2.521199 1.513086 2.401023 2.902333 2.848332 10 H 3.371502 2.245648 3.439824 3.925001 3.466682 11 C 2.902612 2.400959 1.513103 2.521023 3.351689 12 H 3.925369 3.439759 2.245631 3.371318 4.256156 13 H 3.504548 3.698055 1.106774 2.207198 4.186988 14 H 2.207201 1.106764 3.698048 3.504531 2.520531 15 C 2.941198 2.551440 1.570226 2.499051 3.964924 16 H 3.414288 3.375800 2.226192 2.797700 4.485944 17 C 2.498940 1.570339 2.551309 2.941530 3.477232 18 H 2.797568 2.226194 3.375853 3.414977 3.787395 19 C 4.584672 3.395441 3.394952 4.584613 5.455583 20 H 4.782179 3.505003 3.504418 4.781945 5.496079 21 H 5.555566 4.373340 4.372909 5.555577 6.466981 22 O 3.820948 2.518338 3.510939 4.261825 4.679893 23 O 4.261693 3.511354 2.518011 3.820891 5.222581 6 7 8 9 10 6 H 0.000000 7 H 2.916712 0.000000 8 H 2.318687 1.764014 0.000000 9 C 3.472311 3.350491 3.894367 0.000000 10 H 4.284151 4.254681 4.942324 1.078855 0.000000 11 C 3.894246 2.847528 3.472257 1.340789 2.162383 12 H 4.942284 3.465906 4.283920 2.162383 2.619331 13 H 4.197368 2.520720 2.545982 3.348105 4.314005 14 H 2.546232 4.186313 4.197991 2.183836 2.455319 15 C 3.309362 3.477272 2.709360 2.865039 3.838103 16 H 3.498806 3.787787 2.547325 3.907186 4.908903 17 C 2.708653 3.964902 3.310628 2.473015 3.262411 18 H 2.546553 4.486459 3.500653 3.454507 4.193728 19 C 5.022235 5.455033 5.022880 3.244984 3.679504 20 H 5.413311 5.495160 5.413635 2.891226 3.091694 21 H 5.872575 6.466565 5.873362 4.324947 4.685529 22 O 4.080008 5.222208 4.691371 2.928316 3.361054 23 O 4.690296 4.679616 4.080441 3.416714 4.165276 11 12 13 14 15 11 C 0.000000 12 H 1.078855 0.000000 13 H 2.183843 2.455275 0.000000 14 H 3.348060 4.313968 4.803516 0.000000 15 C 2.473000 3.262298 2.217029 3.522762 0.000000 16 H 3.454557 4.193755 2.545222 4.291001 1.105516 17 C 2.864712 3.837662 3.522635 2.217157 1.560087 18 H 3.906963 4.908568 4.291102 2.545120 2.257984 19 C 3.244495 3.678616 3.949211 3.949974 2.362011 20 H 2.890634 3.090562 4.030930 4.031880 2.934291 21 H 4.324499 4.684672 4.819280 4.819983 3.175368 22 O 3.416076 4.164351 4.359539 2.813272 2.388415 23 O 2.928240 3.360720 2.812670 4.360077 1.449602 16 17 18 19 20 16 H 0.000000 17 C 2.257986 0.000000 18 H 2.484686 1.105519 0.000000 19 C 3.127136 2.362095 3.127132 0.000000 20 H 3.872108 2.934374 3.872132 1.098901 0.000000 21 H 3.690602 3.175424 3.690541 1.098898 1.862595 22 O 3.131343 1.449598 2.016487 1.440280 2.083536 23 O 2.016515 2.388537 3.131366 1.440262 2.083533 21 22 23 21 H 0.000000 22 O 2.056593 0.000000 23 O 2.056589 2.309792 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): 2.0314076 1.1515323 1.0470979 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 387.0587814907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000578 0.000000 0.000475 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112160627616 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.71D-09 Max=3.17D-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 -0.004412017 -0.000228429 0.001891262 2 6 -0.007498704 -0.000573953 -0.002965855 3 6 -0.007461471 0.000590961 -0.002939726 4 6 -0.004409176 0.000226484 0.001882427 5 1 -0.000958589 0.000121061 0.001080745 6 1 0.000553539 -0.000163094 0.000395144 7 1 -0.000955019 -0.000121782 0.001074146 8 1 0.000548608 0.000161683 0.000393616 9 6 0.001917945 -0.000126885 -0.000941695 10 1 0.001871650 -0.000004315 -0.000070569 11 6 0.001936879 0.000138288 -0.000924490 12 1 0.001874053 0.000004998 -0.000067698 13 1 -0.000766735 0.000076752 -0.000276977 14 1 -0.000770090 -0.000075681 -0.000278938 15 6 0.002247730 -0.000414015 0.001731187 16 1 0.000135862 -0.000567525 -0.000119330 17 6 0.002245786 0.000412507 0.001729901 18 1 0.000134331 0.000567646 -0.000119584 19 6 0.004083063 -0.000006537 -0.000474248 20 1 0.000313642 0.000000081 -0.000035191 21 1 0.000359583 -0.000000832 -0.000098499 22 8 0.004506993 0.000120960 -0.000425788 23 8 0.004502135 -0.000138370 -0.000439838 ------------------------------------------------------------------- Cartesian Forces: Max 0.007498704 RMS 0.001993270 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 = 0.000003543 at pt 33 Maximum DWI gradient std dev = 0.012481738 at pt 49 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25521 NET REACTION COORDINATE UP TO THIS POINT = 4.12140 # 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 2.091682 -0.771370 -0.569886 2 6 0 0.787856 -1.298435 0.096947 3 6 0 0.787255 1.298493 0.097756 4 6 0 2.091557 0.772467 -0.568934 5 1 0 2.969075 -1.159426 -0.023567 6 1 0 2.173706 -1.162102 -1.598904 7 1 0 2.968513 1.159965 -0.021505 8 1 0 2.174222 1.164509 -1.597391 9 6 0 0.633668 -0.670947 1.466162 10 1 0 0.504581 -1.311614 2.324390 11 6 0 0.633157 0.670040 1.466552 12 1 0 0.503521 1.310110 2.325143 13 1 0 0.782140 2.404622 0.144424 14 1 0 0.783282 -2.404592 0.142894 15 6 0 -0.387217 0.779316 -0.784108 16 1 0 -0.373701 1.233595 -1.792816 17 6 0 -0.387047 -0.779178 -0.784378 18 1 0 -0.373629 -1.233106 -1.793251 19 6 0 -2.321474 -0.000231 0.313704 20 1 0 -2.174086 -0.000347 1.402717 21 1 0 -3.365299 -0.000319 -0.029970 22 8 0 -1.680932 -1.155341 -0.259087 23 8 0 -1.681201 1.155144 -0.258820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556414 0.000000 3 C 2.536061 2.596928 0.000000 4 C 1.543838 2.536074 1.556400 0.000000 5 H 1.104024 2.188963 3.288832 2.190816 0.000000 6 H 1.103756 2.194327 3.294757 2.193204 1.764740 7 H 2.190801 3.288317 2.188903 1.104031 2.319392 8 H 2.193218 3.295282 2.194345 1.103745 2.917086 9 C 2.506268 1.514023 2.403085 2.889723 2.812832 10 H 3.344785 2.245422 3.442449 3.902975 3.407314 11 C 2.889989 2.403049 1.514034 2.506117 3.320227 12 H 3.903333 3.442414 2.245416 3.344638 4.206424 13 H 3.508855 3.703366 1.107125 2.210742 4.184894 14 H 2.210742 1.107120 3.703362 3.508845 2.521078 15 C 2.931801 2.544426 1.557760 2.488106 3.949916 16 H 3.404931 3.366243 2.219525 2.790703 4.475594 17 C 2.488005 1.557806 2.544378 2.932149 3.462221 18 H 2.790623 2.219496 3.366385 3.405645 3.782972 19 C 4.566326 3.376426 3.376020 4.566285 5.426545 20 H 4.762606 3.487574 3.487040 4.762390 5.461671 21 H 5.537569 4.353150 4.352807 5.537595 6.439554 22 O 3.804819 2.498430 3.498655 4.247838 4.655969 23 O 4.247689 3.498980 2.498193 3.804775 5.199773 6 7 8 9 10 6 H 0.000000 7 H 2.917516 0.000000 8 H 2.326612 1.764747 0.000000 9 C 3.465195 3.319171 3.889416 0.000000 10 H 4.266212 4.205103 4.929427 1.078737 0.000000 11 C 3.889351 2.812157 3.465130 1.340987 2.163185 12 H 4.929452 3.406683 4.265995 2.163186 2.621724 13 H 4.206800 2.521295 2.551410 3.350844 4.317371 14 H 2.551650 4.184296 4.207350 2.186080 2.455850 15 C 3.315316 3.462280 2.714917 2.865168 3.850980 16 H 3.502320 3.783299 2.556340 3.906790 4.919435 17 C 2.714321 3.949941 3.316475 2.473561 3.277640 18 H 2.555724 4.476135 3.504063 3.457520 4.210983 19 C 5.021419 5.426083 5.021970 3.242049 3.707986 20 H 5.409500 5.460866 5.409743 2.887424 3.121563 21 H 5.872977 6.439216 5.873663 4.322024 4.715768 22 O 4.080856 5.199464 4.694142 2.927199 3.387512 23 O 4.693161 4.655768 4.081194 3.415961 4.187542 11 12 13 14 15 11 C 0.000000 12 H 1.078737 0.000000 13 H 2.186090 2.455834 0.000000 14 H 3.350816 4.317347 4.809214 0.000000 15 C 2.473576 3.277591 2.207077 3.516628 0.000000 16 H 3.457576 4.211052 2.541686 4.280419 1.106365 17 C 2.864914 3.850630 3.516568 2.207143 1.558493 18 H 3.906648 4.919198 4.280589 2.541551 2.251309 19 C 3.241630 3.707219 3.929935 3.930603 2.356743 20 H 2.886885 3.120536 4.013284 4.014172 2.929672 21 H 4.321644 4.715034 4.797437 4.798035 3.169468 22 O 3.415385 4.186709 4.347744 2.791875 2.385842 23 O 2.927198 3.387313 2.791388 4.348192 1.446226 16 17 18 19 20 16 H 0.000000 17 C 2.251306 0.000000 18 H 2.466701 1.106371 0.000000 19 C 3.123071 2.356809 3.123034 0.000000 20 H 3.869810 2.929756 3.869826 1.098941 0.000000 21 H 3.685082 3.169501 3.684971 1.098946 1.863218 22 O 3.125411 1.446225 2.017114 1.439675 2.082980 23 O 2.017140 2.385926 3.125374 1.439662 2.082979 21 22 23 21 H 0.000000 22 O 2.055156 0.000000 23 O 2.055153 2.310486 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): 2.0322588 1.1593142 1.0525688 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 387.5201253350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000620 0.000000 0.000613 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113274671387 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002538278 -0.000251213 0.001966835 2 6 -0.003225232 -0.000956344 -0.000600881 3 6 -0.003209774 0.000963036 -0.000588340 4 6 -0.002537963 0.000248112 0.001956085 5 1 -0.000454921 0.000117920 0.000485126 6 1 0.000178832 -0.000045500 0.000317365 7 1 -0.000452277 -0.000117297 0.000481200 8 1 0.000175893 0.000044076 0.000314823 9 6 0.002076642 -0.000164840 -0.000253032 10 1 0.000989594 0.000159685 -0.000141126 11 6 0.002093533 0.000172399 -0.000241974 12 1 0.000992700 -0.000159698 -0.000139980 13 1 -0.000422606 0.000072021 -0.000071018 14 1 -0.000424394 -0.000071576 -0.000071995 15 6 -0.000036129 -0.000200690 -0.001407768 16 1 0.000017904 -0.000114024 -0.000151302 17 6 -0.000043842 0.000207252 -0.001417343 18 1 0.000016495 0.000115366 -0.000152288 19 6 0.002384749 -0.000004707 0.000120018 20 1 0.000285202 -0.000000067 -0.000000692 21 1 0.000181574 -0.000000516 0.000067598 22 8 0.001978635 -0.000296866 -0.000230159 23 8 0.001973664 0.000283472 -0.000241151 ------------------------------------------------------------------- Cartesian Forces: Max 0.003225232 RMS 0.001039091 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 = 0.000000574 at pt 24 Maximum DWI gradient std dev = 0.022033937 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25316 NET REACTION COORDINATE UP TO THIS POINT = 4.37456 # 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 2.083138 -0.772169 -0.561192 2 6 0 0.776469 -1.301440 0.094952 3 6 0 0.775928 1.301521 0.095807 4 6 0 2.083009 0.773254 -0.560300 5 1 0 2.954528 -1.156414 -0.002109 6 1 0 2.179988 -1.163839 -1.587944 7 1 0 2.954029 1.156982 -0.000278 8 1 0 2.180353 1.166146 -1.586529 9 6 0 0.642861 -0.671046 1.465189 10 1 0 0.544504 -1.310645 2.328087 11 6 0 0.642429 0.670162 1.465617 12 1 0 0.543618 1.309153 2.328916 13 1 0 0.764193 2.407636 0.142149 14 1 0 0.765251 -2.407589 0.140573 15 6 0 -0.388315 0.779058 -0.791348 16 1 0 -0.374118 1.232091 -1.800628 17 6 0 -0.388169 -0.778883 -0.791661 18 1 0 -0.374104 -1.231513 -1.801127 19 6 0 -2.312445 -0.000251 0.315817 20 1 0 -2.157020 -0.000353 1.403817 21 1 0 -3.358488 -0.000347 -0.021012 22 8 0 -1.677056 -1.156124 -0.260667 23 8 0 -1.677349 1.155889 -0.260432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555004 0.000000 3 C 2.537841 2.602961 0.000000 4 C 1.545423 2.537865 1.554993 0.000000 5 H 1.104327 2.185039 3.285929 2.189689 0.000000 6 H 1.103180 2.195664 3.299151 2.194946 1.764891 7 H 2.189681 3.285526 2.185005 1.104331 2.313397 8 H 2.194957 3.299584 2.195675 1.103172 2.916165 9 C 2.488141 1.514199 2.404981 2.874479 2.780710 10 H 3.317422 2.245169 3.443841 3.879744 3.355863 11 C 2.874703 2.404975 1.514205 2.488018 3.291868 12 H 3.880045 3.443836 2.245173 3.317300 4.162353 13 H 3.513612 3.709397 1.107148 2.214479 4.185789 14 H 2.214475 1.107146 3.709395 3.513612 2.525615 15 C 2.927005 2.543762 1.554179 2.482108 3.942531 16 H 3.404610 3.366876 2.218985 2.790416 4.474317 17 C 2.482039 1.554197 2.543776 2.927350 3.455364 18 H 2.790425 2.218969 3.367074 3.405311 3.784428 19 C 4.548203 3.359056 3.358729 4.548176 5.401739 20 H 4.736655 3.465733 3.465248 4.736461 5.425958 21 H 5.522572 4.336376 4.336116 5.522606 6.418023 22 O 3.791674 2.483418 3.490591 4.236788 4.638795 23 O 4.236641 3.490843 2.483280 3.791652 5.183411 6 7 8 9 10 6 H 0.000000 7 H 2.916511 0.000000 8 H 2.329986 1.764894 0.000000 9 C 3.453582 3.291015 3.879709 0.000000 10 H 4.246370 4.161284 4.912710 1.078589 0.000000 11 C 3.879675 2.780168 3.453521 1.341207 2.162646 12 H 4.912758 3.355351 4.246182 2.162651 2.619798 13 H 4.213446 2.525827 2.556390 3.353124 4.318820 14 H 2.556593 4.185303 4.213903 2.187503 2.457078 15 C 3.317468 3.455414 2.716653 2.873689 3.868836 16 H 3.508443 3.784636 2.564276 3.914299 4.935146 17 C 2.716190 3.942607 3.318472 2.483550 3.299314 18 H 2.563867 4.474867 3.509996 3.466578 4.230899 19 C 5.015994 5.401375 5.016436 3.241119 3.732093 20 H 5.395736 5.425286 5.395895 2.879744 3.141555 21 H 5.872283 6.417765 5.872845 4.320813 4.740094 22 O 4.079033 5.183166 4.693661 2.931876 3.414799 23 O 4.692811 4.638679 4.079277 3.420355 4.209614 11 12 13 14 15 11 C 0.000000 12 H 1.078591 0.000000 13 H 2.187513 2.457086 0.000000 14 H 3.353114 4.318812 4.815226 0.000000 15 C 2.483583 3.299326 2.202716 3.514813 0.000000 16 H 3.466625 4.230994 2.540087 4.279450 1.106384 17 C 2.873528 3.868607 3.514803 2.202753 1.557941 18 H 3.914246 4.935023 4.279655 2.539977 2.249944 19 C 3.240799 3.731515 3.910727 3.911291 2.352745 20 H 2.879292 3.140710 3.990451 3.991270 2.924815 21 H 4.320531 4.739555 4.777186 4.777672 3.165883 22 O 3.419852 4.208910 4.338473 2.773449 2.384828 23 O 2.931987 3.414807 2.773097 4.338833 1.444119 16 17 18 19 20 16 H 0.000000 17 C 2.249940 0.000000 18 H 2.463603 1.106388 0.000000 19 C 3.123318 2.352788 3.123238 0.000000 20 H 3.868607 2.924904 3.868618 1.099046 0.000000 21 H 3.686787 3.165883 3.686614 1.098936 1.863777 22 O 3.126132 1.444124 2.019005 1.439477 2.082470 23 O 2.019015 2.384854 3.126000 1.439468 2.082475 21 22 23 21 H 0.000000 22 O 2.054378 0.000000 23 O 2.054369 2.312013 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): 2.0299861 1.1648689 1.0565339 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 387.7778239833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000577 0.000000 0.000712 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113818805161 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.33D-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 -0.000767070 -0.000110615 0.001082834 2 6 -0.001197431 -0.000247776 -0.000125222 3 6 -0.001190955 0.000250173 -0.000119975 4 6 -0.000769193 0.000107615 0.001073299 5 1 -0.000151361 0.000028285 0.000171120 6 1 0.000054264 0.000007818 0.000155404 7 1 -0.000149797 -0.000027351 0.000168911 8 1 0.000052466 -0.000008869 0.000153028 9 6 0.001126056 -0.000105525 0.000066049 10 1 0.000397112 0.000115675 -0.000147828 11 6 0.001137392 0.000108309 0.000070685 12 1 0.000399534 -0.000116435 -0.000148321 13 1 -0.000164222 0.000002884 -0.000011140 14 1 -0.000165142 -0.000002648 -0.000011612 15 6 -0.000224051 -0.000015492 -0.000971649 16 1 -0.000011163 0.000006274 -0.000073013 17 6 -0.000225983 0.000021657 -0.000977705 18 1 -0.000011628 -0.000005134 -0.000073692 19 6 0.001104521 -0.000002701 0.000533805 20 1 0.000228810 -0.000000084 0.000010186 21 1 0.000066100 -0.000000347 0.000173203 22 8 0.000233767 -0.000050441 -0.000497004 23 8 0.000227973 0.000044727 -0.000501366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197431 RMS 0.000449535 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 = 0.000000142 at pt 22 Maximum DWI gradient std dev = 0.032011637 at pt 49 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25504 NET REACTION COORDINATE UP TO THIS POINT = 4.62960 # 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 2.079210 -0.772672 -0.552620 2 6 0 0.768547 -1.302341 0.093876 3 6 0 0.768066 1.302439 0.094762 4 6 0 2.079044 0.773724 -0.551859 5 1 0 2.945767 -1.155558 0.015114 6 1 0 2.186283 -1.164290 -1.578014 7 1 0 2.945329 1.156231 0.016546 8 1 0 2.186371 1.166387 -1.576820 9 6 0 0.650974 -0.671091 1.465337 10 1 0 0.574257 -1.310279 2.330469 11 6 0 0.650650 0.670213 1.465790 12 1 0 0.573619 1.308784 2.331351 13 1 0 0.751720 2.408503 0.140853 14 1 0 0.752665 -2.408442 0.139225 15 6 0 -0.390408 0.779107 -0.797852 16 1 0 -0.374241 1.233075 -1.806560 17 6 0 -0.390258 -0.778858 -0.798220 18 1 0 -0.374228 -1.232348 -1.807144 19 6 0 -2.300982 -0.000280 0.325941 20 1 0 -2.118539 -0.000378 1.410080 21 1 0 -3.354882 -0.000397 0.014429 22 8 0 -1.679256 -1.155091 -0.267969 23 8 0 -1.679600 1.154829 -0.267732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554459 0.000000 3 C 2.538561 2.604781 0.000000 4 C 1.546396 2.538586 1.554453 0.000000 5 H 1.104466 2.183583 3.284887 2.189702 0.000000 6 H 1.102842 2.196417 3.300647 2.195538 1.764921 7 H 2.189699 3.284652 2.183569 1.104467 2.311790 8 H 2.195545 3.300919 2.196426 1.102837 2.915882 9 C 2.474333 1.514333 2.405620 2.862857 2.757523 10 H 3.296377 2.245029 3.444161 3.862028 3.317961 11 C 2.862984 2.405622 1.514336 2.474253 3.271920 12 H 3.862196 3.444164 2.245035 3.296285 4.130984 13 H 3.516106 3.711179 1.107144 2.216786 4.187145 14 H 2.216779 1.107144 3.711179 3.516113 2.528797 15 C 2.926973 2.543774 1.553286 2.481680 3.941308 16 H 3.408051 3.368377 2.219167 2.793544 4.477334 17 C 2.481658 1.553287 2.543802 2.927226 3.454342 18 H 2.793651 2.219170 3.368565 3.408608 3.787992 19 C 4.533711 3.342338 3.342091 4.533678 5.381417 20 H 4.697843 3.429689 3.429269 4.697674 5.378436 21 H 5.517907 4.324817 4.324642 5.517924 6.405667 22 O 3.788579 2.478781 3.487178 4.233880 4.633679 23 O 4.233801 3.487387 2.478761 3.788584 5.178022 6 7 8 9 10 6 H 0.000000 7 H 2.916092 0.000000 8 H 2.330677 1.764918 0.000000 9 C 3.444184 3.271417 3.871497 0.000000 10 H 4.230387 4.130363 4.898948 1.078378 0.000000 11 C 3.871473 2.757185 3.444140 1.341304 2.162373 12 H 4.898971 3.317620 4.230254 2.162376 2.619064 13 H 4.216315 2.528944 2.559584 3.353849 4.319172 14 H 2.559704 4.186851 4.216601 2.187991 2.457506 15 C 3.320359 3.454362 2.719663 2.882634 3.883620 16 H 3.515093 3.788030 2.571762 3.922018 4.948061 17 C 2.719412 3.941390 3.321025 2.493886 3.316834 18 H 2.571643 4.477792 3.516197 3.474937 4.245649 19 C 5.011537 5.381173 5.011780 3.234541 3.741821 20 H 5.367950 5.377960 5.367976 2.850108 3.132747 21 H 5.881754 6.405502 5.882086 4.312986 4.745309 22 O 4.081506 5.177833 4.695255 2.944245 3.443005 23 O 4.694699 4.633658 4.081614 3.430610 4.231699 11 12 13 14 15 11 C 0.000000 12 H 1.078380 0.000000 13 H 2.187995 2.457516 0.000000 14 H 3.353848 4.319172 4.816945 0.000000 15 C 2.493940 3.316899 2.200126 3.513573 0.000000 16 H 3.474981 4.245761 2.538077 4.279795 1.106273 17 C 2.882540 3.883494 3.513579 2.200141 1.557965 18 H 3.922016 4.948021 4.279982 2.537999 2.250530 19 C 3.234339 3.741477 3.893004 3.893438 2.349606 20 H 2.849773 3.132150 3.956265 3.956976 2.910155 21 H 4.312824 4.745019 4.762663 4.763003 3.171045 22 O 3.430178 4.231146 4.333126 2.766033 2.383910 23 O 2.944489 3.443245 2.765856 4.333408 1.443679 16 17 18 19 20 16 H 0.000000 17 C 2.250529 0.000000 18 H 2.465424 1.106273 0.000000 19 C 3.127468 2.349635 3.127367 0.000000 20 H 3.861445 2.910253 3.861464 1.099383 0.000000 21 H 3.704278 3.171024 3.704069 1.098975 1.864507 22 O 3.126286 1.443687 2.019438 1.439742 2.083790 23 O 2.019425 2.383896 3.126084 1.439736 2.083801 21 22 23 21 H 0.000000 22 O 2.054455 0.000000 23 O 2.054442 2.309919 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): 2.0281949 1.1668860 1.0586435 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 387.8792943014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000818 0.000000 0.001002 Rot= 1.000000 0.000001 -0.000156 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114007719964 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=9.16D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.95D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.91D-09 Max=3.35D-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 -0.000029052 -0.000022288 0.000185408 2 6 -0.000135377 0.000002121 0.000035804 3 6 -0.000134459 -0.000001670 0.000036755 4 6 -0.000031390 0.000019816 0.000179935 5 1 -0.000027776 0.000005538 0.000016794 6 1 0.000010567 0.000005454 0.000043262 7 1 -0.000026547 -0.000004713 0.000016126 8 1 0.000009717 -0.000005887 0.000041287 9 6 0.000105681 -0.000051735 0.000076877 10 1 0.000052248 0.000052805 -0.000091565 11 6 0.000108632 0.000052745 0.000077580 12 1 0.000052977 -0.000053678 -0.000092718 13 1 -0.000016206 -0.000010158 0.000003726 14 1 -0.000016505 0.000010348 0.000003631 15 6 -0.000050317 0.000008033 -0.000129533 16 1 0.000007136 0.000000741 -0.000007747 17 6 -0.000049319 -0.000005196 -0.000131251 18 1 0.000007313 -0.000000342 -0.000007998 19 6 0.000461326 -0.000000946 0.000510870 20 1 0.000122787 -0.000000057 -0.000157454 21 1 0.000186503 -0.000000153 0.000188018 22 8 -0.000303044 0.000195605 -0.000400324 23 8 -0.000304896 -0.000196384 -0.000397484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510870 RMS 0.000141766 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 = 0.000000231 at pt 15 Maximum DWI gradient std dev = 0.087163542 at pt 39 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24032 NET REACTION COORDINATE UP TO THIS POINT = 4.86991 # 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 2.078532 -0.772783 -0.548553 2 6 0 0.765718 -1.302316 0.093811 3 6 0 0.765290 1.302435 0.094665 4 6 0 2.078318 0.773768 -0.547969 5 1 0 2.943123 -1.155493 0.022261 6 1 0 2.189202 -1.164496 -1.573430 7 1 0 2.942743 1.156286 0.023226 8 1 0 2.188986 1.166289 -1.572536 9 6 0 0.649448 -0.671090 1.465404 10 1 0 0.576121 -1.310276 2.330593 11 6 0 0.649200 0.670265 1.465841 12 1 0 0.575641 1.308857 2.331448 13 1 0 0.748354 2.408481 0.140781 14 1 0 0.749166 -2.408398 0.139195 15 6 0 -0.390733 0.779476 -0.801344 16 1 0 -0.372273 1.233985 -1.809606 17 6 0 -0.390549 -0.779152 -0.801764 18 1 0 -0.372121 -1.233110 -1.810273 19 6 0 -2.285239 -0.000336 0.342740 20 1 0 -2.064400 -0.000507 1.420052 21 1 0 -3.349362 -0.000442 0.068446 22 8 0 -1.683106 -1.152489 -0.277231 23 8 0 -1.683456 1.152215 -0.276811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554515 0.000000 3 C 2.538673 2.604751 0.000000 4 C 1.546551 2.538685 1.554513 0.000000 5 H 1.104452 2.183523 3.284754 2.189771 0.000000 6 H 1.102752 2.196587 3.300881 2.195616 1.764854 7 H 2.189772 3.284683 2.183520 1.104452 2.311779 8 H 2.195619 3.300972 2.196590 1.102750 2.915951 9 C 2.471567 1.514342 2.405648 2.860587 2.752863 10 H 3.291750 2.244817 3.444041 3.858232 3.309842 11 C 2.860622 2.405643 1.514344 2.471542 3.267934 12 H 3.858278 3.444035 2.244817 3.291718 4.124359 13 H 3.516389 3.711134 1.107136 2.217085 4.187239 14 H 2.217081 1.107136 3.711135 3.516393 2.529208 15 C 2.927572 2.544119 1.553290 2.482024 3.941704 16 H 3.409372 3.369100 2.219231 2.794445 4.478526 17 C 2.482039 1.553289 2.544122 2.927674 3.454565 18 H 2.794555 2.219234 3.369197 3.409636 3.788806 19 C 4.520350 3.326477 3.326332 4.520313 5.364034 20 H 4.651419 3.385733 3.385478 4.651314 5.325702 21 H 5.517176 4.316180 4.316079 5.517162 6.397785 22 O 3.790476 2.481302 3.487062 4.234628 4.635915 23 O 4.234620 3.487196 2.481314 3.790474 5.178822 6 7 8 9 10 6 H 0.000000 7 H 2.916019 0.000000 8 H 2.330785 1.764852 0.000000 9 C 3.442209 3.267780 3.869783 0.000000 10 H 4.226663 4.124169 4.895827 1.078187 0.000000 11 C 3.869770 2.752761 3.442196 1.341355 2.162332 12 H 4.895828 3.309734 4.226618 2.162330 2.619134 13 H 4.216720 2.529259 2.560062 3.353828 4.319038 14 H 2.560094 4.187147 4.216811 2.187924 2.457242 15 C 3.321327 3.454557 2.720168 2.885180 3.887274 16 H 3.517050 3.788752 2.573099 3.924144 4.951157 17 C 2.720123 3.941746 3.321571 2.496662 3.320873 18 H 2.573164 4.478756 3.517514 3.477000 4.248751 19 C 5.004757 5.363922 5.004796 3.212891 3.722214 20 H 5.330003 5.325484 5.329943 2.795838 3.084952 21 H 5.892917 6.397707 5.892995 4.288560 4.716184 22 O 4.083509 5.178725 4.695492 2.951158 3.453947 23 O 4.695300 4.635919 4.083492 3.435432 4.238880 11 12 13 14 15 11 C 0.000000 12 H 1.078187 0.000000 13 H 2.187924 2.457239 0.000000 14 H 3.353825 4.319036 4.816879 0.000000 15 C 2.496701 3.320920 2.199722 3.513762 0.000000 16 H 3.477030 4.248820 2.537569 4.280467 1.106124 17 C 2.885120 3.887200 3.513758 2.199726 1.558629 18 H 3.924138 4.951132 4.280568 2.537520 2.251397 19 C 3.212786 3.722039 3.878901 3.879149 2.346527 20 H 2.795650 3.084622 3.918079 3.918505 2.888622 21 H 4.288480 4.716046 4.753885 4.754071 3.180926 22 O 3.435169 4.238558 4.332117 2.768874 2.382732 23 O 2.951338 3.454138 2.768806 4.332282 1.444022 16 17 18 19 20 16 H 0.000000 17 C 2.251399 0.000000 18 H 2.467095 1.106123 0.000000 19 C 3.132982 2.346549 3.132925 0.000000 20 H 3.849409 2.888691 3.849431 1.099714 0.000000 21 H 3.730140 3.180917 3.730017 1.098907 1.864931 22 O 3.124373 1.444029 2.018762 1.440272 2.086437 23 O 2.018748 2.382722 3.124241 1.440264 2.086440 21 22 23 21 H 0.000000 22 O 2.055022 0.000000 23 O 2.055010 2.304704 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): 2.0267775 1.1684768 1.0611108 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 387.9861748810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_molecule\endo_molecule_PM6_IRC_attempt1.chk" B after Tr= 0.000699 -0.000001 0.000953 Rot= 1.000000 0.000002 -0.000211 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056217195 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-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 0.000000787 -0.000002159 0.000023368 2 6 -0.000015087 -0.000001239 -0.000009677 3 6 -0.000014646 0.000001540 -0.000010016 4 6 0.000000621 0.000001118 0.000022175 5 1 -0.000003883 0.000000838 0.000001733 6 1 0.000001028 0.000000819 0.000005482 7 1 -0.000003418 -0.000000645 0.000001745 8 1 0.000000976 -0.000000888 0.000004865 9 6 -0.000017501 -0.000007521 -0.000003175 10 1 -0.000001925 0.000000837 -0.000002536 11 6 -0.000016963 0.000008609 -0.000003374 12 1 -0.000001817 -0.000000812 -0.000002688 13 1 -0.000000616 -0.000000582 -0.000000610 14 1 -0.000000723 0.000000662 -0.000000536 15 6 -0.000032608 0.000007916 -0.000036659 16 1 0.000004035 -0.000003585 -0.000000941 17 6 -0.000032554 -0.000007707 -0.000037214 18 1 0.000004226 0.000003739 -0.000000905 19 6 0.000054561 -0.000001713 0.000040517 20 1 -0.000054908 -0.000000207 -0.000373198 21 1 0.000385069 -0.000000248 0.000096464 22 8 -0.000127770 0.000217455 0.000141429 23 8 -0.000126886 -0.000216226 0.000143751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385069 RMS 0.000083337 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 = 0.000000822 at pt 19 Maximum DWI gradient std dev = 0.422243243 at pt 139 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25111 NET REACTION COORDINATE UP TO THIS POINT = 5.12102 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000359 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.10790 -5.12102 2 -0.10785 -4.86991 3 -0.10766 -4.62960 4 -0.10711 -4.37456 5 -0.10600 -4.12140 6 -0.10388 -3.86619 7 -0.10034 -3.60903 8 -0.09537 -3.35140 9 -0.08913 -3.09364 10 -0.08182 -2.83585 11 -0.07367 -2.57805 12 -0.06490 -2.32024 13 -0.05569 -2.06243 14 -0.04626 -1.80462 15 -0.03681 -1.54682 16 -0.02758 -1.28903 17 -0.01889 -1.03123 18 -0.01117 -0.77344 19 -0.00505 -0.51564 20 -0.00122 -0.25785 21 0.00000 0.00000 22 -0.00096 0.25775 23 -0.00328 0.51546 24 -0.00630 0.77320 25 -0.00961 1.03094 26 -0.01298 1.28871 27 -0.01627 1.54648 28 -0.01940 1.80427 29 -0.02234 2.06207 30 -0.02507 2.31987 31 -0.02760 2.57769 32 -0.02991 2.83551 33 -0.03201 3.09333 34 -0.03392 3.35116 35 -0.03565 3.60898 36 -0.03720 3.86680 37 -0.03860 4.12462 38 -0.03985 4.38244 39 -0.04098 4.64024 40 -0.04198 4.89805 41 -0.04288 5.15585 42 -0.04368 5.41364 43 -0.04440 5.67144 44 -0.04505 5.92924 45 -0.04562 6.18704 46 -0.04614 6.44486 47 -0.04661 6.70268 48 -0.04703 6.96050 49 -0.04741 7.21834 50 -0.04775 7.47617 51 -0.04806 7.73401 52 -0.04833 7.99186 53 -0.04858 8.24970 54 -0.04880 8.50755 55 -0.04899 8.76540 56 -0.04916 9.02325 57 -0.04931 9.28109 58 -0.04945 9.53894 59 -0.04956 9.79680 60 -0.04966 10.05465 61 -0.04975 10.31250 62 -0.04983 10.57035 63 -0.04989 10.82820 64 -0.04994 11.08605 65 -0.04999 11.34389 66 -0.05003 11.60167 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078532 -0.772783 -0.548553 2 6 0 0.765718 -1.302316 0.093811 3 6 0 0.765290 1.302435 0.094665 4 6 0 2.078318 0.773768 -0.547969 5 1 0 2.943123 -1.155493 0.022261 6 1 0 2.189202 -1.164496 -1.573430 7 1 0 2.942743 1.156286 0.023226 8 1 0 2.188986 1.166289 -1.572536 9 6 0 0.649448 -0.671090 1.465404 10 1 0 0.576121 -1.310276 2.330593 11 6 0 0.649200 0.670265 1.465841 12 1 0 0.575641 1.308857 2.331448 13 1 0 0.748354 2.408481 0.140781 14 1 0 0.749166 -2.408398 0.139195 15 6 0 -0.390733 0.779476 -0.801344 16 1 0 -0.372273 1.233985 -1.809606 17 6 0 -0.390549 -0.779152 -0.801764 18 1 0 -0.372121 -1.233110 -1.810273 19 6 0 -2.285239 -0.000336 0.342740 20 1 0 -2.064400 -0.000507 1.420052 21 1 0 -3.349362 -0.000442 0.068446 22 8 0 -1.683106 -1.152489 -0.277231 23 8 0 -1.683456 1.152215 -0.276811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554515 0.000000 3 C 2.538673 2.604751 0.000000 4 C 1.546551 2.538685 1.554513 0.000000 5 H 1.104452 2.183523 3.284754 2.189771 0.000000 6 H 1.102752 2.196587 3.300881 2.195616 1.764854 7 H 2.189772 3.284683 2.183520 1.104452 2.311779 8 H 2.195619 3.300972 2.196590 1.102750 2.915951 9 C 2.471567 1.514342 2.405648 2.860587 2.752863 10 H 3.291750 2.244817 3.444041 3.858232 3.309842 11 C 2.860622 2.405643 1.514344 2.471542 3.267934 12 H 3.858278 3.444035 2.244817 3.291718 4.124359 13 H 3.516389 3.711134 1.107136 2.217085 4.187239 14 H 2.217081 1.107136 3.711135 3.516393 2.529208 15 C 2.927572 2.544119 1.553290 2.482024 3.941704 16 H 3.409372 3.369100 2.219231 2.794445 4.478526 17 C 2.482039 1.553289 2.544122 2.927674 3.454565 18 H 2.794555 2.219234 3.369197 3.409636 3.788806 19 C 4.520350 3.326477 3.326332 4.520313 5.364034 20 H 4.651419 3.385733 3.385478 4.651314 5.325702 21 H 5.517176 4.316180 4.316079 5.517162 6.397785 22 O 3.790476 2.481302 3.487062 4.234628 4.635915 23 O 4.234620 3.487196 2.481314 3.790474 5.178822 6 7 8 9 10 6 H 0.000000 7 H 2.916019 0.000000 8 H 2.330785 1.764852 0.000000 9 C 3.442209 3.267780 3.869783 0.000000 10 H 4.226663 4.124169 4.895827 1.078187 0.000000 11 C 3.869770 2.752761 3.442196 1.341355 2.162332 12 H 4.895828 3.309734 4.226618 2.162330 2.619134 13 H 4.216720 2.529259 2.560062 3.353828 4.319038 14 H 2.560094 4.187147 4.216811 2.187924 2.457242 15 C 3.321327 3.454557 2.720168 2.885180 3.887274 16 H 3.517050 3.788752 2.573099 3.924144 4.951157 17 C 2.720123 3.941746 3.321571 2.496662 3.320873 18 H 2.573164 4.478756 3.517514 3.477000 4.248751 19 C 5.004757 5.363922 5.004796 3.212891 3.722214 20 H 5.330003 5.325484 5.329943 2.795838 3.084952 21 H 5.892917 6.397707 5.892995 4.288560 4.716184 22 O 4.083509 5.178725 4.695492 2.951158 3.453947 23 O 4.695300 4.635919 4.083492 3.435432 4.238880 11 12 13 14 15 11 C 0.000000 12 H 1.078187 0.000000 13 H 2.187924 2.457239 0.000000 14 H 3.353825 4.319036 4.816879 0.000000 15 C 2.496701 3.320920 2.199722 3.513762 0.000000 16 H 3.477030 4.248820 2.537569 4.280467 1.106124 17 C 2.885120 3.887200 3.513758 2.199726 1.558629 18 H 3.924138 4.951132 4.280568 2.537520 2.251397 19 C 3.212786 3.722039 3.878901 3.879149 2.346527 20 H 2.795650 3.084622 3.918079 3.918505 2.888622 21 H 4.288480 4.716046 4.753885 4.754071 3.180926 22 O 3.435169 4.238558 4.332117 2.768874 2.382732 23 O 2.951338 3.454138 2.768806 4.332282 1.444022 16 17 18 19 20 16 H 0.000000 17 C 2.251399 0.000000 18 H 2.467095 1.106123 0.000000 19 C 3.132982 2.346549 3.132925 0.000000 20 H 3.849409 2.888691 3.849431 1.099714 0.000000 21 H 3.730140 3.180917 3.730017 1.098907 1.864931 22 O 3.124373 1.444029 2.018762 1.440272 2.086437 23 O 2.018748 2.382722 3.124241 1.440264 2.086440 21 22 23 21 H 0.000000 22 O 2.055022 0.000000 23 O 2.055010 2.304704 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): 2.0267775 1.1684768 1.0611108 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16086 -1.10565 -1.04402 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63754 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53879 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47211 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38061 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03704 0.06154 0.08177 0.11361 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20016 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22707 0.22744 Alpha virt. eigenvalues -- 0.23015 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16086 -1.10565 -1.04402 -0.96513 -0.96060 1 1 C 1S 0.15687 -0.28627 0.03045 -0.07634 0.22727 2 1PX -0.05716 0.06242 -0.01675 0.01081 -0.07474 3 1PY 0.02733 -0.04719 -0.01896 -0.00880 -0.13154 4 1PZ 0.02227 -0.03400 0.00461 0.05672 0.03264 5 2 C 1S 0.23211 -0.27103 0.11098 0.00640 0.43034 6 1PX -0.03471 -0.05170 -0.04117 0.03778 0.01608 7 1PY 0.07919 -0.07872 -0.00673 0.02615 -0.02830 8 1PZ -0.01055 -0.00204 -0.01343 0.17165 -0.01700 9 3 C 1S 0.23212 -0.27101 -0.11101 0.00661 -0.43032 10 1PX -0.03469 -0.05173 0.04116 0.03779 -0.01612 11 1PY -0.07920 0.07871 -0.00673 -0.02624 -0.02834 12 1PZ -0.01061 -0.00199 0.01344 0.17163 0.01710 13 4 C 1S 0.15687 -0.28627 -0.03049 -0.07622 -0.22748 14 1PX -0.05716 0.06241 0.01676 0.01077 0.07476 15 1PY -0.02736 0.04723 -0.01895 0.00883 -0.13146 16 1PZ 0.02225 -0.03397 -0.00462 0.05674 -0.03269 17 5 H 1S 0.05402 -0.10951 0.01239 -0.01301 0.10523 18 6 H 1S 0.05818 -0.10692 0.01544 -0.06233 0.10915 19 7 H 1S 0.05402 -0.10951 -0.01241 -0.01295 -0.10531 20 8 H 1S 0.05818 -0.10692 -0.01546 -0.06227 -0.10926 21 9 C 1S 0.18636 -0.23379 0.03719 0.40547 0.16696 22 1PX -0.00715 -0.02690 -0.00493 0.00433 0.00993 23 1PY 0.04466 -0.05456 -0.02884 0.13049 -0.12675 24 1PZ -0.07816 0.07966 -0.02210 0.03208 -0.07908 25 10 H 1S 0.04956 -0.06536 0.01751 0.16349 0.08321 26 11 C 1S 0.18636 -0.23378 -0.03719 0.40555 -0.16665 27 1PX -0.00713 -0.02693 0.00493 0.00438 -0.00990 28 1PY -0.04461 0.05451 -0.02885 -0.13045 -0.12690 29 1PZ -0.07819 0.07969 0.02208 0.03196 0.07902 30 12 H 1S 0.04956 -0.06535 -0.01751 0.16353 -0.08309 31 13 H 1S 0.07151 -0.08577 -0.05453 -0.00638 -0.20687 32 14 H 1S 0.07151 -0.08577 0.05452 -0.00648 0.20687 33 15 C 1S 0.33691 -0.03949 -0.18854 -0.31426 -0.17609 34 1PX -0.05474 -0.18243 0.11481 0.00627 -0.11471 35 1PY -0.06922 -0.00228 -0.10433 0.03599 -0.10013 36 1PZ 0.08048 0.00078 -0.06288 0.07149 -0.02905 37 16 H 1S 0.10650 -0.02198 -0.07520 -0.16466 -0.08892 38 17 C 1S 0.33690 -0.03951 0.18855 -0.31434 0.17603 39 1PX -0.05475 -0.18241 -0.11479 0.00623 0.11474 40 1PY 0.06917 0.00224 -0.10438 -0.03598 -0.10012 41 1PZ 0.08052 0.00078 0.06285 0.07145 0.02902 42 18 H 1S 0.10649 -0.02198 0.07519 -0.16470 0.08888 43 19 C 1S 0.25576 0.27683 0.00002 0.30449 0.00001 44 1PX 0.12900 0.08090 0.00004 -0.02957 -0.00002 45 1PY 0.00004 0.00004 -0.25045 -0.00003 0.12148 46 1PZ -0.08823 -0.09112 -0.00005 0.02279 0.00003 47 20 H 1S 0.09312 0.08482 0.00001 0.14898 0.00001 48 21 H 1S 0.06989 0.09616 0.00001 0.14398 0.00001 49 22 O 1S 0.35823 0.34669 0.60366 0.01738 -0.18710 50 1PX 0.08945 -0.01299 0.08234 -0.16271 0.08214 51 1PY 0.15967 0.13615 0.07762 0.05781 -0.04048 52 1PZ 0.00449 0.02172 0.00264 0.12185 -0.03391 53 23 O 1S 0.35826 0.34677 -0.60361 0.01732 0.18709 54 1PX 0.08951 -0.01293 -0.08237 -0.16268 -0.08214 55 1PY -0.15965 -0.13617 0.07757 -0.05789 -0.04051 56 1PZ 0.00444 0.02167 -0.00263 0.12181 0.03391 6 7 8 9 10 O O O O O Eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 1 1 C 1S 0.40901 -0.14002 0.21834 -0.11660 0.30445 2 1PX 0.06021 -0.08879 0.02132 -0.13929 0.03995 3 1PY 0.08165 -0.03761 -0.11856 -0.11919 -0.16059 4 1PZ -0.02956 -0.00849 0.02718 0.08554 -0.06088 5 2 C 1S -0.02873 0.08352 0.05505 0.34754 -0.09684 6 1PX 0.15357 -0.07589 0.18708 -0.00984 0.11767 7 1PY -0.01443 0.02065 -0.00705 -0.12656 0.01002 8 1PZ -0.07395 -0.07124 0.09353 0.01800 -0.23869 9 3 C 1S -0.02892 0.08353 -0.05509 0.34753 0.09686 10 1PX 0.15355 -0.07589 -0.18706 -0.00991 -0.11768 11 1PY 0.01452 -0.02063 -0.00707 0.12655 0.00983 12 1PZ -0.07392 -0.07124 -0.09354 0.01805 0.23870 13 4 C 1S 0.40891 -0.14004 -0.21834 -0.11661 -0.30445 14 1PX 0.06027 -0.08880 -0.02128 -0.13934 -0.03991 15 1PY -0.08167 0.03758 -0.11856 0.11908 -0.16064 16 1PZ -0.02963 -0.00846 -0.02729 0.08561 0.06076 17 5 H 1S 0.18767 -0.09832 0.13923 -0.06776 0.16872 18 6 H 1S 0.18853 -0.05697 0.10732 -0.08611 0.20879 19 7 H 1S 0.18761 -0.09833 -0.13922 -0.06777 -0.16872 20 8 H 1S 0.18848 -0.05699 -0.10732 -0.08611 -0.20879 21 9 C 1S -0.24286 -0.11355 0.09913 -0.15132 -0.31419 22 1PX 0.03839 -0.02968 0.02628 0.01156 0.01458 23 1PY -0.07586 -0.04371 -0.07195 -0.18196 0.22666 24 1PZ -0.01206 -0.05686 -0.00640 -0.19085 0.00006 25 10 H 1S -0.09662 -0.06186 0.06668 -0.09511 -0.22655 26 11 C 1S -0.24294 -0.11353 -0.09909 -0.15135 0.31420 27 1PX 0.03835 -0.02970 -0.02625 0.01150 -0.01466 28 1PY 0.07582 0.04375 -0.07200 0.18207 0.22666 29 1PZ -0.01198 -0.05683 0.00639 -0.19073 0.00008 30 12 H 1S -0.09665 -0.06184 -0.06665 -0.09513 0.22656 31 13 H 1S -0.00820 0.02290 -0.03012 0.22986 0.05674 32 14 H 1S -0.00810 0.02290 0.03010 0.22986 -0.05673 33 15 C 1S -0.20465 0.18188 0.32927 -0.15485 -0.06311 34 1PX 0.01933 0.16851 -0.04350 0.08886 0.00315 35 1PY 0.02367 -0.12978 0.17184 0.18279 -0.03093 36 1PZ -0.01495 -0.03572 -0.03845 0.16100 0.07114 37 16 H 1S -0.07575 0.07404 0.20382 -0.11079 -0.07558 38 17 C 1S -0.20457 0.18188 -0.32927 -0.15489 0.06309 39 1PX 0.01937 0.16848 0.04345 0.08892 -0.00315 40 1PY -0.02370 0.12984 0.17184 -0.18283 -0.03090 41 1PZ -0.01495 -0.03568 0.03852 0.16090 -0.07114 42 18 H 1S -0.07571 0.07405 -0.20381 -0.11082 0.07556 43 19 C 1S 0.28538 0.44806 0.00000 -0.03719 -0.00002 44 1PX -0.03477 -0.10162 0.00004 0.00643 0.00001 45 1PY 0.00002 -0.00003 -0.24430 -0.00001 0.02792 46 1PZ -0.01586 0.10588 -0.00003 0.01455 0.00000 47 20 H 1S 0.10680 0.24342 0.00001 -0.01269 -0.00001 48 21 H 1S 0.14324 0.24088 0.00000 -0.02218 -0.00002 49 22 O 1S 0.05927 -0.34430 0.11169 0.14493 0.01154 50 1PX -0.15466 -0.10688 -0.28148 -0.02290 0.02042 51 1PY 0.06602 0.14256 0.06161 -0.10017 -0.00763 52 1PZ 0.08366 0.10703 0.17338 0.07486 -0.04787 53 23 O 1S 0.05933 -0.34430 -0.11169 0.14491 -0.01151 54 1PX -0.15468 -0.10683 0.28148 -0.02292 -0.02041 55 1PY -0.06611 -0.14263 0.06175 0.10014 -0.00765 56 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22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.85897 32 14 H 1S 0.00000 0.85897 33 15 C 1S 0.00000 0.00000 1.12688 34 1PX 0.00000 0.00000 0.00000 0.79846 35 1PY 0.00000 0.00000 0.00000 0.00000 0.96711 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 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0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.00670 42 18 H 1S 0.00000 0.86272 43 19 C 1S 0.00000 0.00000 1.12130 44 1PX 0.00000 0.00000 0.00000 0.98458 45 1PY 0.00000 0.00000 0.00000 0.00000 0.68513 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.98227 47 20 H 1S 0.00000 0.88392 48 21 H 1S 0.00000 0.00000 0.86575 49 22 O 1S 0.00000 0.00000 0.00000 1.85962 50 1PX 0.00000 0.00000 0.00000 0.00000 1.39271 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.44180 52 1PZ 0.00000 1.78981 53 23 O 1S 0.00000 0.00000 1.85962 54 1PX 0.00000 0.00000 0.00000 1.39266 55 1PY 0.00000 0.00000 0.00000 0.00000 1.44172 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.78994 Gross orbital populations: 1 1 1 C 1S 1.09421 2 1PX 1.05253 3 1PY 1.00222 4 1PZ 1.12220 5 2 C 1S 1.09984 6 1PX 0.96460 7 1PY 1.07683 8 1PZ 0.98122 9 3 C 1S 1.09984 10 1PX 0.96460 11 1PY 1.07683 12 1PZ 0.98122 13 4 C 1S 1.09421 14 1PX 1.05251 15 1PY 1.00225 16 1PZ 1.12219 17 5 H 1S 0.85861 18 6 H 1S 0.86785 19 7 H 1S 0.85861 20 8 H 1S 0.86785 21 9 C 1S 1.11708 22 1PX 1.00855 23 1PY 1.00974 24 1PZ 1.02369 25 10 H 1S 0.85460 26 11 C 1S 1.11708 27 1PX 1.00857 28 1PY 1.00970 29 1PZ 1.02374 30 12 H 1S 0.85460 31 13 H 1S 0.85897 32 14 H 1S 0.85897 33 15 C 1S 1.12688 34 1PX 0.79846 35 1PY 0.96711 36 1PZ 1.00666 37 16 H 1S 0.86271 38 17 C 1S 1.12688 39 1PX 0.79851 40 1PY 0.96702 41 1PZ 1.00670 42 18 H 1S 0.86272 43 19 C 1S 1.12130 44 1PX 0.98458 45 1PY 0.68513 46 1PZ 0.98227 47 20 H 1S 0.88392 48 21 H 1S 0.86575 49 22 O 1S 1.85962 50 1PX 1.39271 51 1PY 1.44180 52 1PZ 1.78981 53 23 O 1S 1.85962 54 1PX 1.39266 55 1PY 1.44172 56 1PZ 1.78994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.271161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122497 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122496 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271161 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858614 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867850 7 H 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858613 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867850 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.159067 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854600 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.159095 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854599 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858973 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858974 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899105 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862709 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899100 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862716 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.773277 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.883920 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865751 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483942 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483930 Mulliken charges: 1 1 C -0.271161 2 C -0.122497 3 C -0.122496 4 C -0.271161 5 H 0.141386 6 H 0.132150 7 H 0.141387 8 H 0.132150 9 C -0.159067 10 H 0.145400 11 C -0.159095 12 H 0.145401 13 H 0.141027 14 H 0.141026 15 C 0.100895 16 H 0.137291 17 C 0.100900 18 H 0.137284 19 C 0.226723 20 H 0.116080 21 H 0.134249 22 O -0.483942 23 O -0.483930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002376 2 C 0.018529 3 C 0.018531 4 C 0.002376 9 C -0.013667 11 C -0.013694 15 C 0.238185 17 C 0.238184 19 C 0.477052 22 O -0.483942 23 O -0.483930 APT charges: 1 1 C -0.271161 2 C -0.122497 3 C -0.122496 4 C -0.271161 5 H 0.141386 6 H 0.132150 7 H 0.141387 8 H 0.132150 9 C -0.159067 10 H 0.145400 11 C -0.159095 12 H 0.145401 13 H 0.141027 14 H 0.141026 15 C 0.100895 16 H 0.137291 17 C 0.100900 18 H 0.137284 19 C 0.226723 20 H 0.116080 21 H 0.134249 22 O -0.483942 23 O -0.483930 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002376 2 C 0.018529 3 C 0.018531 4 C 0.002376 9 C -0.013667 11 C -0.013694 15 C 0.238185 17 C 0.238184 19 C 0.477052 22 O -0.483942 23 O -0.483930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2724 Y= 0.0004 Z= -0.0536 Tot= 2.2730 N-N= 3.879861748810D+02 E-N=-6.995746225052D+02 KE=-3.767436528512D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160862 -1.096088 2 O -1.105650 -1.060589 3 O -1.044016 -0.880838 4 O -0.965128 -0.968940 5 O -0.960600 -0.977915 6 O -0.952141 -0.970379 7 O -0.857263 -0.813599 8 O -0.802428 -0.762375 9 O -0.776101 -0.784104 10 O -0.764519 -0.803401 11 O -0.664084 -0.665867 12 O -0.639191 -0.620196 13 O -0.637537 -0.600645 14 O -0.617103 -0.571960 15 O -0.586811 -0.570268 16 O -0.558313 -0.553480 17 O -0.538790 -0.536013 18 O -0.519186 -0.512630 19 O -0.514946 -0.473714 20 O -0.509286 -0.489397 21 O -0.488230 -0.484708 22 O -0.485449 -0.504009 23 O -0.472106 -0.407324 24 O -0.469545 -0.454709 25 O -0.442202 -0.413418 26 O -0.418465 -0.423985 27 O -0.415921 -0.435091 28 O -0.380609 -0.365301 29 O -0.378897 -0.316805 30 O -0.350358 -0.319434 31 V 0.037036 -0.293499 32 V 0.061538 -0.199148 33 V 0.081771 -0.167068 34 V 0.113614 -0.178102 35 V 0.122884 -0.229319 36 V 0.126011 -0.214233 37 V 0.132962 -0.196253 38 V 0.135859 -0.212061 39 V 0.141739 -0.219164 40 V 0.148375 -0.205004 41 V 0.155024 -0.244250 42 V 0.165024 -0.119962 43 V 0.171565 -0.229256 44 V 0.190362 -0.272723 45 V 0.191048 -0.275535 46 V 0.195644 -0.269786 47 V 0.200164 -0.243903 48 V 0.203338 -0.252156 49 V 0.208834 -0.260443 50 V 0.209826 -0.273718 51 V 0.212797 -0.248366 52 V 0.224450 -0.266562 53 V 0.224963 -0.246073 54 V 0.227066 -0.257683 55 V 0.227442 -0.255277 56 V 0.230151 -0.230101 Total kinetic energy from orbitals=-3.767436528512D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.560 -0.002 61.819 -5.063 0.004 43.104 This type of calculation cannot be archived. THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 3 minutes 29.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 18:30:21 2018.