Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040701/Gau-22126.inp" -scrdir="/home/scan-user-1/run/10040701/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22127. 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: ES64L-G09RevD.01 24-Apr-2013 15-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.478501.cx1/rwf ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=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=100,44=3,71=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=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60033 0.70419 1.45245 C -0.60027 -0.70374 1.45264 C -0.99046 -1.35664 0.29115 C -2.08086 -0.77146 -0.57431 C -2.08127 0.7711 -0.57418 C -0.99085 1.35674 0.2909 H -0.13839 1.24974 2.27002 H -0.13838 -1.24903 2.27041 H -0.83611 -2.43006 0.18931 H -2.01777 -1.15698 -1.6087 H -2.01891 1.15688 -1.60852 H -0.83648 2.43009 0.18856 H -3.05488 1.13647 -0.18233 H -3.05444 -1.13744 -0.18297 C 0.62252 -0.69999 -0.95553 C 0.62243 0.69939 -0.95601 C 2.40413 0.00032 0.32796 H 0.29525 -1.41498 -1.68597 H 0.29462 1.41388 -1.68667 H 3.4496 0.00032 -0.00483 H 2.23809 0.00067 1.41318 O 1.74935 -1.1642 -0.24348 O 1.7491 1.16432 -0.24426 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600327 0.704189 1.452452 2 6 0 -0.600268 -0.703743 1.452640 3 6 0 -0.990458 -1.356644 0.291145 4 6 0 -2.080862 -0.771455 -0.574308 5 6 0 -2.081273 0.771099 -0.574184 6 6 0 -0.990851 1.356737 0.290896 7 1 0 -0.138390 1.249736 2.270024 8 1 0 -0.138382 -1.249032 2.270412 9 1 0 -0.836109 -2.430064 0.189314 10 1 0 -2.017769 -1.156982 -1.608704 11 1 0 -2.018913 1.156878 -1.608520 12 1 0 -0.836481 2.430093 0.188563 13 1 0 -3.054883 1.136471 -0.182332 14 1 0 -3.054438 -1.137437 -0.182970 15 6 0 0.622521 -0.699990 -0.955530 16 6 0 0.622426 0.699392 -0.956007 17 6 0 2.404130 0.000319 0.327955 18 1 0 0.295252 -1.414978 -1.685966 19 1 0 0.294621 1.413877 -1.686667 20 1 0 3.449600 0.000323 -0.004828 21 1 0 2.238092 0.000674 1.413182 22 8 0 1.749351 -1.164196 -0.243479 23 8 0 1.749096 1.164323 -0.244255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407932 0.000000 3 C 2.397471 1.388380 0.000000 4 C 2.911574 2.511028 1.510111 0.000000 5 C 2.510962 2.911452 2.542826 1.542554 0.000000 6 C 1.388359 2.397453 2.713381 2.542814 1.510085 7 H 1.086016 2.167378 3.381597 3.993574 3.477558 8 H 2.167377 1.086016 2.157571 3.477606 3.993430 9 H 3.387426 2.152161 1.089231 2.209867 3.518637 10 H 3.852762 3.403904 2.169023 1.105707 2.189009 11 H 3.403948 3.852942 3.314248 2.189041 1.105697 12 H 2.152192 3.387420 3.791254 3.518574 2.209876 13 H 2.980643 3.476299 3.271338 2.177738 1.111288 14 H 3.476903 2.980983 2.129049 1.111278 2.177753 15 C 3.043921 2.700835 2.141750 2.731065 3.101617 16 C 2.701078 3.043904 2.895525 3.101105 2.731468 17 C 3.284309 3.284361 3.655945 4.639490 4.639698 18 H 3.891349 3.340458 2.359114 2.701078 3.415093 19 H 3.340458 3.891065 3.638537 3.414079 2.701047 20 H 4.361307 4.361348 4.652212 5.613017 5.613272 21 H 2.924568 2.924730 3.677610 4.816603 4.816647 22 O 3.447902 2.934203 2.798109 3.864482 4.304464 23 O 2.934336 3.447990 3.761261 4.304039 3.864609 6 7 8 9 10 6 C 0.000000 7 H 2.157565 0.000000 8 H 3.381600 2.498768 0.000000 9 H 3.791322 4.284518 2.492514 0.000000 10 H 3.313884 4.936485 4.311393 2.499985 0.000000 11 H 2.169017 4.311391 4.936691 4.182988 2.313860 12 H 1.089218 2.492600 4.284553 4.860157 4.182430 13 H 2.129011 3.812192 4.495838 4.216782 2.893107 14 H 3.271673 4.496567 3.812469 2.594314 1.762890 15 C 2.895975 3.845077 3.359631 2.536025 2.758008 16 C 2.142319 3.359910 3.845122 3.637661 3.292836 17 C 3.656110 3.434688 3.434878 4.052793 4.964190 18 H 3.639292 4.789426 3.983529 2.413929 2.328647 19 H 2.359334 3.983697 4.789264 4.424222 3.458691 20 H 4.652410 4.428279 4.428456 4.930697 5.814112 21 H 3.677568 2.818156 2.818552 4.105734 5.346430 22 O 3.761564 3.963374 3.144898 2.911071 4.006880 23 O 2.798342 3.145075 3.963635 4.448695 4.630275 11 12 13 14 15 11 H 0.000000 12 H 2.499746 0.000000 13 H 1.762856 2.594673 0.000000 14 H 2.892816 4.217184 2.273908 0.000000 15 C 3.294166 3.638002 4.182550 3.782623 0.000000 16 C 2.758938 2.536489 3.783148 4.182207 1.399382 17 C 4.964965 4.052751 5.599291 5.599241 2.304755 18 H 3.460607 4.424845 4.471489 3.681908 1.073243 19 H 2.329076 2.414244 3.682276 4.470627 2.260644 20 H 5.814988 4.930687 6.605349 6.605206 3.063764 21 H 5.346923 4.105456 5.643694 5.643923 2.951575 22 O 4.631472 4.448831 5.327051 4.804245 1.411471 23 O 4.007389 2.911136 4.804459 5.326893 2.291451 16 17 18 19 20 16 C 0.000000 17 C 2.304719 0.000000 18 H 2.260629 3.241344 0.000000 19 H 1.073224 3.241431 2.828855 0.000000 20 H 3.063715 1.097156 3.844374 3.844556 0.000000 21 H 2.951549 1.097855 3.922170 3.922153 1.865075 22 O 2.291422 1.453055 2.063508 3.293249 2.074586 23 O 1.411431 1.453065 3.293173 2.063571 2.074593 21 22 23 21 H 0.000000 22 O 2.083342 0.000000 23 O 2.083337 2.328519 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533783 1.0814078 0.9942566 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.134453620177 1.330724355791 2.744736501162 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 -1.134342126335 -1.329881537935 2.745091769675 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 -1.871694366126 -2.563685619823 0.550184314959 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 -3.932259300329 -1.457838673845 -1.085284835925 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 C5 Shell 5 SP 6 bf 17 - 20 -3.933035977769 1.457165931342 -1.085050509885 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 C6 Shell 6 SP 6 bf 21 - 24 -1.872437028496 2.563861364353 0.549713773152 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 H7 Shell 7 S 6 bf 25 - 25 -0.261519199530 2.361658778408 4.289723675078 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 26 - 26 -0.261504081721 -2.360328411210 4.290456888817 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.580017027241 -4.592155445385 0.357751613121 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.813030809427 -2.186379120678 -3.040009988878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.815192656123 2.186182589160 -3.039662279269 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -1.580720005362 4.592210247442 0.356332428795 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 -5.772892238008 2.147618947967 -0.344557545261 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 -5.772051309879 -2.149444423411 -0.345763190534 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 1.176394201970 -1.322789395759 -1.805690011756 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 C16 Shell 16 SP 6 bf 37 - 40 1.176214677987 1.321659339531 -1.806591411122 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 C17 Shell 17 SP 6 bf 41 - 44 4.543147287854 0.000602822636 0.619745133911 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 45 - 45 0.557945420187 -2.673920904058 -3.186014009357 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 H19 Shell 19 S 6 bf 46 - 46 0.556753002997 2.671840315586 -3.187338707376 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 H20 Shell 20 S 6 bf 47 - 47 6.518799268002 0.000610381541 -0.009123597770 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 4.229380940202 0.001273675414 2.670526955924 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 3.305794300290 -2.200011605001 -0.460108629109 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 3.305312420126 2.200251600220 -0.461575056588 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 382.1406457207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615375472620E-02 A.U. after 16 cycles NFock= 15 Conv=0.69D-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=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.14D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-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 -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56782 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48620 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30844 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01789 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16242 0.16810 Alpha virt. eigenvalues -- 0.17374 0.18488 0.18559 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 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 -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 1 1 C 1S 0.07831 0.31887 -0.02260 0.34766 -0.26057 2 1PX 0.00692 -0.04182 -0.00275 0.00624 -0.03274 3 1PY -0.01519 -0.05629 -0.01636 -0.08238 0.06042 4 1PZ -0.03268 -0.10648 0.01278 0.00620 -0.00120 5 2 C 1S 0.07832 0.31888 0.02251 0.34734 -0.26098 6 1PX 0.00693 -0.04181 0.00278 0.00627 -0.03268 7 1PY 0.01518 0.05625 -0.01638 0.08261 -0.06013 8 1PZ -0.03269 -0.10651 -0.01275 0.00631 -0.00100 9 3 C 1S 0.07847 0.34278 0.04734 0.07166 -0.02342 10 1PX 0.01942 -0.03423 0.01570 0.03926 -0.12759 11 1PY 0.02805 0.10654 -0.00221 0.03786 -0.01316 12 1PZ -0.00059 0.01490 -0.00397 0.14896 -0.11331 13 4 C 1S 0.05196 0.35856 0.01630 -0.16265 0.36102 14 1PX 0.01963 0.06176 0.00806 0.01086 -0.05272 15 1PY 0.00818 0.05602 -0.01027 -0.02737 0.06898 16 1PZ 0.00952 0.05334 0.00311 0.05527 -0.03080 17 5 C 1S 0.05195 0.35854 -0.01643 -0.16227 0.36149 18 1PX 0.01963 0.06178 -0.00807 0.01096 -0.05256 19 1PY -0.00818 -0.05601 -0.01024 0.02760 -0.06872 20 1PZ 0.00952 0.05332 -0.00312 0.05534 -0.03072 21 6 C 1S 0.07845 0.34274 -0.04743 0.07232 -0.02256 22 1PX 0.01941 -0.03421 -0.01566 0.03928 -0.12764 23 1PY -0.02805 -0.10655 -0.00218 -0.03780 0.01314 24 1PZ -0.00057 0.01494 0.00397 0.14896 -0.11329 25 7 H 1S 0.02534 0.09110 -0.01100 0.14493 -0.11096 26 8 H 1S 0.02534 0.09111 0.01098 0.14479 -0.11114 27 9 H 1S 0.02764 0.10994 0.02648 0.00886 -0.00950 28 10 H 1S 0.02107 0.13604 0.00914 -0.10003 0.16239 29 11 H 1S 0.02105 0.13601 -0.00919 -0.09983 0.16264 30 12 H 1S 0.02762 0.10992 -0.02650 0.00917 -0.00910 31 13 H 1S 0.01688 0.13860 -0.00631 -0.06363 0.16940 32 14 H 1S 0.01688 0.13860 0.00625 -0.06381 0.16919 33 15 C 1S 0.29770 0.08237 0.15948 -0.33999 -0.26066 34 1PX 0.13707 -0.09794 0.12181 0.00287 -0.00095 35 1PY 0.07179 0.01739 -0.11261 -0.07162 -0.05839 36 1PZ 0.09570 -0.00355 0.07641 0.05883 0.00783 37 16 C 1S 0.29772 0.08228 -0.15944 -0.33988 -0.26051 38 1PX 0.13711 -0.09796 -0.12176 0.00280 -0.00105 39 1PY -0.07169 -0.01746 -0.11272 0.07174 0.05851 40 1PZ 0.09577 -0.00358 -0.07634 0.05877 0.00780 41 17 C 1S 0.32744 -0.12256 0.00006 0.32563 0.30520 42 1PX -0.15190 0.02442 0.00001 0.02601 0.03263 43 1PY -0.00004 -0.00002 -0.24858 -0.00003 -0.00007 44 1PZ -0.11806 0.03797 0.00007 0.03216 0.00054 45 18 H 1S 0.07465 0.05567 0.06661 -0.15761 -0.09807 46 19 H 1S 0.07464 0.05564 -0.06659 -0.15751 -0.09793 47 20 H 1S 0.09842 -0.04773 0.00002 0.15042 0.14921 48 21 H 1S 0.10655 -0.03311 0.00002 0.16304 0.12550 49 22 O 1S 0.46976 -0.14645 0.62347 0.04733 0.07261 50 1PX -0.06624 -0.03280 -0.06256 0.16022 0.15780 51 1PY 0.21020 -0.05234 0.08801 0.04667 0.05153 52 1PZ -0.02422 -0.00929 -0.02668 0.13802 0.10547 53 23 O 1S 0.46985 -0.14663 -0.62339 0.04720 0.07240 54 1PX -0.06621 -0.03278 0.06255 0.16017 0.15771 55 1PY -0.21025 0.05236 0.08799 -0.04651 -0.05138 56 1PZ -0.02409 -0.00931 0.02663 0.13802 0.10546 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78772 -0.76550 1 1 C 1S -0.22646 -0.04014 -0.13047 0.27369 -0.19909 2 1PX 0.03162 0.01984 0.01667 0.02371 -0.07305 3 1PY -0.16122 0.00345 -0.08827 0.18279 0.22220 4 1PZ 0.09487 -0.00560 0.01036 -0.01483 -0.21605 5 2 C 1S 0.22643 -0.04028 0.13060 -0.27364 -0.19908 6 1PX -0.03160 0.01985 -0.01663 -0.02372 -0.07301 7 1PY -0.16126 -0.00336 -0.08814 0.18283 -0.22228 8 1PZ -0.09482 -0.00557 -0.01025 0.01482 -0.21599 9 3 C 1S 0.45041 -0.01739 0.08672 -0.05587 0.36695 10 1PX -0.02351 0.03110 -0.02987 -0.18348 0.01677 11 1PY -0.01794 0.00425 0.00688 -0.00340 -0.13521 12 1PZ 0.01940 -0.02975 0.10398 -0.23224 -0.02719 13 4 C 1S 0.24959 -0.05805 0.01001 0.35334 -0.14470 14 1PX 0.06395 0.03204 -0.00623 -0.02910 0.16663 15 1PY -0.14710 -0.00951 -0.00646 -0.19063 -0.15113 16 1PZ 0.05248 -0.01773 0.03331 -0.03600 0.11411 17 5 C 1S -0.24920 -0.05805 -0.00992 -0.35331 -0.14473 18 1PX -0.06398 0.03203 0.00614 0.02919 0.16660 19 1PY -0.14720 0.00953 -0.00657 -0.19064 0.15118 20 1PZ -0.05245 -0.01770 -0.03335 0.03594 0.11406 21 6 C 1S -0.45036 -0.01725 -0.08693 0.05581 0.36694 22 1PX 0.02335 0.03110 0.02981 0.18353 0.01680 23 1PY -0.01794 -0.00423 0.00675 -0.00332 0.13521 24 1PZ -0.01942 -0.02967 -0.10394 0.23221 -0.02726 25 7 H 1S -0.10203 -0.01391 -0.07694 0.17636 -0.13886 26 8 H 1S 0.10202 -0.01399 0.07701 -0.17632 -0.13885 27 9 H 1S 0.21566 -0.00750 0.02302 -0.02655 0.25165 28 10 H 1S 0.11801 -0.01045 -0.01813 0.21518 -0.09225 29 11 H 1S -0.11788 -0.01049 0.01815 -0.21516 -0.09227 30 12 H 1S -0.21565 -0.00742 -0.02318 0.02651 0.25166 31 13 H 1S -0.11715 -0.04288 -0.01536 -0.19980 -0.09839 32 14 H 1S 0.11736 -0.04289 0.01541 0.19983 -0.09836 33 15 C 1S 0.08280 0.24795 -0.34471 -0.06171 -0.04223 34 1PX -0.05080 -0.12913 -0.02470 -0.01351 -0.06123 35 1PY -0.05966 0.21360 0.23465 0.04145 -0.08073 36 1PZ 0.00339 -0.09967 0.04231 -0.01751 0.03664 37 16 C 1S -0.08373 0.24797 0.34478 0.06163 -0.04205 38 1PX 0.05071 -0.12911 0.02463 0.01349 -0.06118 39 1PY -0.05945 -0.21368 0.23457 0.04152 0.08087 40 1PZ -0.00325 -0.09952 -0.04246 0.01746 0.03656 41 17 C 1S 0.00058 0.44575 0.00001 -0.00003 0.03930 42 1PX 0.00006 0.09705 0.00003 0.00000 0.02293 43 1PY 0.06682 0.00005 -0.28198 -0.06823 -0.00009 44 1PZ 0.00002 0.08242 0.00010 0.00002 0.01776 45 18 H 1S 0.07470 0.10069 -0.25990 -0.02603 0.01398 46 19 H 1S -0.07508 0.10071 0.25991 0.02603 0.01413 47 20 H 1S 0.00028 0.23732 0.00000 -0.00002 0.02863 48 21 H 1S 0.00027 0.23519 0.00001 -0.00002 0.01924 49 22 O 1S -0.09223 -0.37006 0.11790 0.03482 0.03693 50 1PX -0.05344 0.09854 0.30257 0.08126 0.01449 51 1PY -0.02190 0.16921 0.06456 0.01490 -0.03686 52 1PZ -0.02368 0.07987 0.23230 0.04217 0.03683 53 23 O 1S 0.09234 -0.37002 -0.11796 -0.03471 0.03687 54 1PX 0.05401 0.09857 -0.30261 -0.08124 0.01427 55 1PY -0.02205 -0.16915 0.06430 0.01491 0.03694 56 1PZ 0.02414 0.07999 -0.23235 -0.04218 0.03664 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63423 -0.62156 -0.60248 -0.58367 1 1 C 1S 0.05637 -0.00351 -0.03819 -0.21854 -0.01558 2 1PX 0.08942 0.15545 -0.01928 -0.04431 -0.08019 3 1PY 0.03110 0.11685 -0.17271 -0.12283 0.05481 4 1PZ 0.16898 0.13706 -0.17106 -0.14082 -0.04043 5 2 C 1S 0.05640 -0.00352 -0.03817 0.21858 -0.01539 6 1PX 0.08943 0.15544 -0.01928 0.04438 -0.08015 7 1PY -0.03107 -0.11679 0.17265 -0.12276 -0.05494 8 1PZ 0.16901 0.13708 -0.17111 0.14089 -0.04024 9 3 C 1S -0.01966 0.00391 -0.05532 -0.21920 -0.01738 10 1PX 0.04728 0.08962 0.03973 -0.04690 -0.05525 11 1PY -0.14470 -0.18799 0.24661 0.16942 0.00430 12 1PZ -0.05186 -0.04187 -0.07112 0.13959 0.12712 13 4 C 1S -0.00595 0.01752 -0.00522 0.17286 0.00376 14 1PX -0.00571 -0.06963 0.17210 -0.17810 -0.25771 15 1PY -0.06726 -0.07304 0.13846 -0.06656 0.01825 16 1PZ -0.14647 -0.15183 -0.00250 -0.06966 0.26312 17 5 C 1S -0.00589 0.01751 -0.00522 -0.17285 0.00354 18 1PX -0.00577 -0.06965 0.17213 0.17854 -0.25737 19 1PY 0.06730 0.07302 -0.13837 -0.06651 -0.01853 20 1PZ -0.14646 -0.15186 -0.00247 0.06915 0.26316 21 6 C 1S -0.01963 0.00392 -0.05530 0.21925 -0.01716 22 1PX 0.04720 0.08957 0.03970 0.04697 -0.05506 23 1PY 0.14467 0.18804 -0.24658 0.16944 -0.00420 24 1PZ -0.05193 -0.04196 -0.07106 -0.13978 0.12698 25 7 H 1S 0.14205 0.14868 -0.16092 -0.23326 -0.03054 26 8 H 1S 0.14208 0.14865 -0.16091 0.23331 -0.03031 27 9 H 1S 0.09545 0.13322 -0.17548 -0.23885 -0.02359 28 10 H 1S 0.11127 0.11448 -0.02549 0.13302 -0.18412 29 11 H 1S 0.11128 0.11453 -0.02559 -0.13275 -0.18417 30 12 H 1S 0.09545 0.13327 -0.17543 0.23894 -0.02342 31 13 H 1S -0.01660 0.03090 -0.13471 -0.18378 0.21533 32 14 H 1S -0.01660 0.03097 -0.13476 0.18345 0.21560 33 15 C 1S 0.06103 -0.01203 0.03055 -0.04224 0.04322 34 1PX -0.09792 -0.01028 -0.16207 0.12394 0.17899 35 1PY -0.25573 -0.00587 -0.10658 0.03098 -0.14726 36 1PZ -0.21766 0.18948 0.04916 0.05842 0.02780 37 16 C 1S 0.06103 -0.01203 0.03055 0.04215 0.04343 38 1PX -0.09800 -0.01027 -0.16218 -0.12405 0.17860 39 1PY 0.25558 0.00599 0.10661 0.03069 0.14744 40 1PZ -0.21781 0.18946 0.04902 -0.05847 0.02748 41 17 C 1S 0.09629 0.00947 0.03680 -0.00008 0.12412 42 1PX 0.26674 -0.28870 -0.05813 -0.00009 0.19106 43 1PY 0.00004 0.00008 0.00017 0.16708 0.00037 44 1PZ 0.09169 0.34016 0.35268 -0.00028 0.27749 45 18 H 1S 0.25943 -0.07174 0.07365 -0.09688 0.02667 46 19 H 1S 0.25943 -0.07171 0.07376 0.09681 0.02700 47 20 H 1S 0.19924 -0.24045 -0.08248 -0.00005 0.13928 48 21 H 1S 0.09475 0.25504 0.25127 -0.00018 0.23573 49 22 O 1S 0.14881 -0.06997 0.10820 0.02492 -0.07293 50 1PX 0.08781 -0.24889 -0.10146 -0.14142 -0.24250 51 1PY -0.26459 0.04499 -0.20123 -0.04046 -0.08605 52 1PZ -0.05518 0.19892 0.18927 -0.12614 -0.14525 53 23 O 1S 0.14882 -0.06997 0.10820 -0.02487 -0.07304 54 1PX 0.08773 -0.24890 -0.10140 0.14170 -0.24212 55 1PY 0.26459 -0.04491 0.20133 -0.04051 0.08573 56 1PZ -0.05537 0.19893 0.18923 0.12623 -0.14498 16 17 18 19 20 O O O O O Eigenvalues -- -0.56782 -0.55264 -0.52881 -0.50293 -0.49928 1 1 C 1S 0.09963 0.00560 0.00213 -0.02654 -0.04422 2 1PX 0.06435 0.04417 0.01793 0.14617 0.11362 3 1PY 0.05505 -0.05090 0.29069 0.02198 0.18265 4 1PZ 0.09883 -0.07279 -0.24682 0.25109 0.18383 5 2 C 1S -0.09964 0.00541 0.00215 0.02641 -0.04430 6 1PX -0.06429 0.04403 0.01796 -0.14569 0.11416 7 1PY 0.05483 0.05099 -0.29075 0.02171 -0.18267 8 1PZ -0.09877 -0.07306 -0.24680 -0.25053 0.18474 9 3 C 1S 0.12101 0.01425 -0.01829 0.07818 0.01468 10 1PX -0.05743 0.08520 0.27312 -0.11097 -0.04591 11 1PY -0.06470 0.03478 0.03109 0.41157 0.01487 12 1PZ 0.00110 -0.04447 0.29785 0.09857 -0.10353 13 4 C 1S -0.03418 0.01705 -0.01053 0.03499 0.05853 14 1PX 0.03125 0.17950 -0.21815 0.07761 0.14392 15 1PY 0.00620 0.04703 0.24545 0.01409 0.19111 16 1PZ 0.10712 -0.24141 -0.20744 0.22381 0.14748 17 5 C 1S 0.03416 0.01711 -0.01053 -0.03484 0.05864 18 1PX -0.03139 0.17942 -0.21812 -0.07738 0.14420 19 1PY 0.00617 -0.04688 -0.24551 0.01378 -0.19110 20 1PZ -0.10709 -0.24165 -0.20745 -0.22314 0.14834 21 6 C 1S -0.12099 0.01401 -0.01830 -0.07812 0.01495 22 1PX 0.05745 0.08525 0.27319 0.11069 -0.04637 23 1PY -0.06459 -0.03484 -0.03080 0.41158 -0.01625 24 1PZ -0.00101 -0.04451 0.29779 -0.09924 -0.10312 25 7 H 1S 0.14120 -0.04135 -0.02448 0.18073 0.18477 26 8 H 1S -0.14108 -0.04167 -0.02451 -0.18026 0.18540 27 9 H 1S 0.09709 -0.00469 -0.02656 -0.28398 -0.00520 28 10 H 1S -0.09836 0.15922 0.06636 -0.13851 -0.12648 29 11 H 1S 0.09833 0.15938 0.06640 0.13805 -0.12710 30 12 H 1S -0.09701 -0.00483 -0.02643 0.28404 -0.00612 31 13 H 1S 0.01173 -0.17571 0.02270 -0.02202 -0.07015 32 14 H 1S -0.01169 -0.17571 0.02271 0.02197 -0.07037 33 15 C 1S -0.18087 -0.06153 0.02398 0.06260 0.04887 34 1PX 0.19473 0.18875 -0.07553 -0.00136 -0.04463 35 1PY 0.11171 -0.14487 0.07095 -0.01333 0.28121 36 1PZ 0.22505 0.20814 0.01161 -0.01354 0.16287 37 16 C 1S 0.18092 -0.06136 0.02386 -0.06238 0.04905 38 1PX -0.19520 0.18861 -0.07545 0.00117 -0.04451 39 1PY 0.11125 0.14514 -0.07101 -0.01450 -0.28107 40 1PZ -0.22533 0.20779 0.01172 0.01417 0.16292 41 17 C 1S -0.00011 0.09144 -0.02494 -0.00011 -0.05309 42 1PX -0.00024 0.28149 0.06755 0.00063 0.29726 43 1PY 0.32438 0.00017 -0.00011 -0.07703 0.00016 44 1PZ -0.00026 -0.06253 -0.04606 0.00016 0.05247 45 18 H 1S -0.30383 -0.09541 -0.01358 0.03315 -0.18961 46 19 H 1S 0.30393 -0.09511 -0.01370 -0.03390 -0.18946 47 20 H 1S -0.00016 0.25971 0.04667 0.00038 0.18375 48 21 H 1S -0.00014 -0.02233 -0.05662 -0.00002 -0.01615 49 22 O 1S 0.07578 -0.13705 0.04704 -0.04401 0.09149 50 1PX -0.26877 -0.22121 0.06219 0.01505 -0.01145 51 1PY -0.11733 0.07362 -0.07410 0.12615 -0.21941 52 1PZ -0.16576 -0.25078 0.05360 -0.01563 0.01375 53 23 O 1S -0.07553 -0.13716 0.04712 0.04443 0.09136 54 1PX 0.26927 -0.22092 0.06208 -0.01508 -0.01136 55 1PY -0.11716 -0.07400 0.07431 0.12713 0.21903 56 1PZ 0.16623 -0.25064 0.05347 0.01559 0.01343 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48620 -0.46380 -0.46172 -0.44394 1 1 C 1S -0.02563 0.01415 -0.02694 0.02862 0.03401 2 1PX 0.02534 -0.04243 -0.04211 -0.23676 0.01100 3 1PY 0.24676 0.00555 0.00390 0.15526 0.01100 4 1PZ 0.10689 -0.01566 0.07920 0.02179 0.03186 5 2 C 1S -0.02560 -0.01417 0.02689 0.02865 -0.03402 6 1PX 0.02514 0.04247 0.04251 -0.23676 -0.01081 7 1PY -0.24672 0.00556 0.00398 -0.15527 0.01137 8 1PZ 0.10669 0.01570 -0.07925 0.02155 -0.03192 9 3 C 1S 0.00735 -0.01259 0.01455 0.01421 -0.04033 10 1PX -0.03187 0.06070 0.11694 -0.18153 0.03837 11 1PY 0.05247 -0.05049 0.18547 0.04243 -0.08185 12 1PZ 0.02012 -0.02896 -0.07769 0.16887 0.09246 13 4 C 1S 0.06087 0.00435 0.02761 0.00106 -0.01185 14 1PX 0.16360 -0.02016 0.21459 0.13802 -0.31896 15 1PY 0.35134 -0.00480 0.00385 -0.10307 0.00671 16 1PZ 0.09791 -0.05954 -0.22051 -0.13986 0.20414 17 5 C 1S 0.06085 -0.00434 -0.02763 0.00100 0.01188 18 1PX 0.16372 0.02018 -0.21486 0.13761 0.31886 19 1PY -0.35125 -0.00481 0.00378 0.10318 0.00636 20 1PZ 0.09761 0.05959 0.22085 -0.13959 -0.20414 21 6 C 1S 0.00726 0.01259 -0.01458 0.01414 0.04037 22 1PX -0.03167 -0.06068 -0.11662 -0.18163 -0.03821 23 1PY -0.05210 -0.05050 0.18544 -0.04212 -0.08166 24 1PZ 0.01996 0.02895 0.07745 0.16893 -0.09261 25 7 H 1S 0.14900 -0.01348 0.01600 0.01593 0.04722 26 8 H 1S 0.14879 0.01350 -0.01598 0.01579 -0.04735 27 9 H 1S -0.03760 0.03773 -0.11567 -0.06454 0.04512 28 10 H 1S -0.11950 0.04121 0.18699 0.13928 -0.17712 29 11 H 1S -0.11941 -0.04126 -0.18715 0.13900 0.17686 30 12 H 1S -0.03735 -0.03774 0.11564 -0.06441 -0.04486 31 13 H 1S -0.13757 -0.00108 0.19347 -0.10911 -0.27458 32 14 H 1S -0.13760 0.00111 -0.19314 -0.10937 0.27450 33 15 C 1S -0.04722 0.07289 -0.02467 -0.01941 0.03880 34 1PX 0.05789 0.09358 -0.13110 0.21997 -0.11227 35 1PY -0.25322 0.03051 -0.00872 0.20296 -0.05457 36 1PZ -0.13508 0.18881 0.12887 -0.19512 0.02378 37 16 C 1S -0.04728 -0.07291 0.02467 -0.01933 -0.03876 38 1PX 0.05781 -0.09359 0.13073 0.22020 0.11233 39 1PY 0.25311 0.03058 -0.00817 -0.20304 -0.05470 40 1PZ -0.13509 -0.18881 -0.12859 -0.19526 -0.02388 41 17 C 1S 0.04638 0.00003 0.00004 -0.01977 -0.00002 42 1PX -0.24028 -0.00003 -0.00003 -0.06608 -0.00004 43 1PY -0.00006 -0.22133 0.07319 0.00014 -0.00654 44 1PZ -0.04791 0.00001 -0.00031 0.31680 0.00007 45 18 H 1S 0.15032 -0.09329 -0.03571 -0.07438 0.06212 46 19 H 1S 0.15020 0.09337 0.03592 -0.07435 -0.06215 47 20 H 1S -0.14753 -0.00001 0.00008 -0.15282 -0.00006 48 21 H 1S 0.02205 -0.00003 -0.00021 0.25449 0.00005 49 22 O 1S -0.08537 -0.18511 0.05268 0.04120 0.01677 50 1PX -0.00298 -0.26053 -0.21077 0.07968 -0.18369 51 1PY 0.19811 0.52571 -0.21491 -0.08661 -0.15606 52 1PZ -0.05242 0.14465 0.35162 -0.15575 0.38046 53 23 O 1S -0.08536 0.18502 -0.05281 0.04114 -0.01673 54 1PX -0.00308 0.26037 0.21069 0.08019 0.18392 55 1PY -0.19811 0.52551 -0.21539 0.08627 -0.15619 56 1PZ -0.05216 -0.14503 -0.35129 -0.15655 -0.38041 26 27 28 29 30 O O O O O Eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30844 -0.29895 1 1 C 1S -0.02039 -0.00353 -0.02969 0.00676 -0.00494 2 1PX -0.09474 0.01147 0.44192 -0.30806 -0.27131 3 1PY -0.00053 0.30756 0.02905 0.03976 0.02870 4 1PZ -0.30155 0.00802 -0.17794 0.08261 0.14631 5 2 C 1S 0.02040 -0.00354 -0.02969 -0.00679 -0.00490 6 1PX 0.09463 0.01158 0.44194 0.30644 -0.27324 7 1PY -0.00019 -0.30754 -0.02906 0.03964 -0.02893 8 1PZ 0.30159 0.00830 -0.17777 -0.08170 0.14682 9 3 C 1S 0.00255 -0.02571 0.03284 0.05399 -0.01080 10 1PX -0.25385 -0.08006 0.14578 0.39866 0.05702 11 1PY 0.03958 0.28474 0.12606 0.15192 0.01804 12 1PZ -0.27949 0.03250 -0.13660 -0.28743 -0.02732 13 4 C 1S 0.01477 -0.01102 0.01417 0.02594 -0.03101 14 1PX 0.22406 0.04681 -0.00845 -0.08744 -0.05966 15 1PY -0.02403 -0.35884 -0.11830 0.01264 0.00695 16 1PZ 0.28849 0.02392 0.07507 0.09095 -0.02292 17 5 C 1S -0.01475 -0.01103 0.01419 -0.02609 -0.03084 18 1PX -0.22410 0.04695 -0.00853 0.08706 -0.06008 19 1PY -0.02447 0.35885 0.11827 0.01251 -0.00705 20 1PZ -0.28850 0.02330 0.07513 -0.09112 -0.02238 21 6 C 1S -0.00252 -0.02567 0.03284 -0.05398 -0.01046 22 1PX 0.25397 -0.07991 0.14585 -0.39835 0.05934 23 1PY 0.03991 -0.28473 -0.12618 0.15192 -0.01893 24 1PZ 0.27938 0.03277 -0.13659 0.28734 -0.02903 25 7 H 1S -0.24093 0.13774 0.04236 -0.04953 0.00977 26 8 H 1S 0.24082 0.13790 0.04242 0.04955 0.00947 27 9 H 1S -0.03986 -0.27067 -0.06669 -0.03252 -0.01655 28 10 H 1S -0.20110 0.08618 -0.02322 -0.09109 -0.00463 29 11 H 1S 0.20109 0.08671 -0.02323 0.09100 -0.00513 30 12 H 1S 0.04007 -0.27064 -0.06673 0.03242 -0.01670 31 13 H 1S 0.06253 0.06425 0.07300 -0.13058 0.02644 32 14 H 1S -0.06271 0.06469 0.07295 0.13067 0.02574 33 15 C 1S 0.00846 0.01820 -0.04114 0.01150 0.05995 34 1PX -0.01906 -0.09902 0.05865 -0.10836 -0.31192 35 1PY -0.00708 -0.11132 0.03098 0.00772 -0.09433 36 1PZ 0.01939 0.08437 -0.04560 0.16366 0.33377 37 16 C 1S -0.00847 0.01811 -0.04111 -0.01116 0.05992 38 1PX 0.01915 -0.09895 0.05866 0.10661 -0.31254 39 1PY -0.00716 0.11129 -0.03096 0.00820 0.09442 40 1PZ -0.01947 0.08433 -0.04561 -0.16181 0.33474 41 17 C 1S 0.00000 0.01484 -0.01359 0.00009 0.02878 42 1PX -0.00003 0.04691 -0.10067 -0.00029 -0.08791 43 1PY 0.00472 -0.00005 0.00005 0.00144 0.00000 44 1PZ 0.00007 -0.13771 0.13683 0.00022 0.06152 45 18 H 1S 0.00014 0.05240 -0.04138 -0.08710 -0.01822 46 19 H 1S -0.00018 0.05233 -0.04133 0.08692 -0.01869 47 20 H 1S -0.00004 0.09355 -0.15619 -0.00042 -0.12880 48 21 H 1S 0.00006 -0.12234 0.17557 0.00044 0.13649 49 22 O 1S 0.00250 -0.01658 0.00418 0.00020 0.00267 50 1PX -0.08009 -0.09904 0.21027 0.12946 0.20432 51 1PY -0.01415 0.03508 -0.00066 -0.00597 0.03045 52 1PZ 0.09895 0.11954 -0.29367 -0.14868 -0.32215 53 23 O 1S -0.00249 -0.01659 0.00417 -0.00019 0.00267 54 1PX 0.08016 -0.09890 0.21019 -0.12818 0.20505 55 1PY -0.01418 -0.03514 0.00056 -0.00610 -0.03059 56 1PZ -0.09906 0.11925 -0.29351 0.14666 -0.32298 31 32 33 34 35 V V V V V Eigenvalues -- 0.01632 0.01789 0.06114 0.08346 0.08934 1 1 C 1S 0.00179 -0.01151 -0.01310 -0.00280 0.04747 2 1PX -0.26556 0.36017 0.11585 -0.00191 -0.41227 3 1PY 0.04742 -0.00964 -0.00395 -0.00161 0.00387 4 1PZ 0.12054 -0.18336 -0.05284 0.00357 0.17677 5 2 C 1S 0.00216 0.01145 0.01310 -0.00282 -0.04750 6 1PX -0.27727 -0.35115 -0.11581 -0.00177 0.41239 7 1PY -0.04772 -0.00804 -0.00395 0.00162 0.00389 8 1PZ 0.12648 0.17921 0.05280 0.00351 -0.17671 9 3 C 1S 0.08486 -0.01374 0.01578 -0.00801 -0.06125 10 1PX 0.44046 -0.04357 0.05756 -0.01296 -0.27789 11 1PY 0.16281 -0.01268 0.02329 -0.00316 -0.11945 12 1PZ -0.32260 0.00348 -0.05437 0.01210 0.24690 13 4 C 1S -0.02047 -0.02759 -0.01281 0.01505 -0.01072 14 1PX -0.03625 -0.04869 -0.02487 0.01033 0.03336 15 1PY -0.02104 0.02778 0.03027 -0.00529 -0.09180 16 1PZ -0.00879 -0.03853 -0.01128 0.00473 0.03375 17 5 C 1S -0.01949 0.02825 0.01281 0.01503 0.01070 18 1PX -0.03463 0.04984 0.02484 0.01030 -0.03333 19 1PY 0.02182 0.02707 0.03025 0.00524 -0.09180 20 1PZ -0.00748 0.03878 0.01126 0.00471 -0.03373 21 6 C 1S 0.08522 0.01088 -0.01577 -0.00799 0.06118 22 1PX 0.44173 0.02876 -0.05763 -0.01287 0.27767 23 1PY -0.16329 -0.00721 0.02333 0.00313 -0.11946 24 1PZ -0.32267 0.00732 0.05440 0.01202 -0.24671 25 7 H 1S 0.03507 0.00812 -0.00007 -0.00181 0.00140 26 8 H 1S 0.03475 -0.00928 0.00008 -0.00181 -0.00144 27 9 H 1S -0.01199 -0.01007 0.00468 -0.00159 -0.02904 28 10 H 1S -0.03889 0.00748 -0.00576 0.00572 0.02817 29 11 H 1S -0.03910 -0.00618 0.00575 0.00571 -0.02810 30 12 H 1S -0.01160 0.01043 -0.00469 -0.00158 0.02904 31 13 H 1S 0.08519 -0.00855 -0.02290 -0.01367 0.06618 32 14 H 1S 0.08539 0.00569 0.02288 -0.01371 -0.06621 33 15 C 1S -0.03974 0.13053 -0.08607 0.15032 0.06278 34 1PX 0.17350 -0.32289 -0.27143 0.25918 -0.25445 35 1PY 0.03016 -0.09900 0.15951 -0.08930 -0.02278 36 1PZ -0.13846 0.40755 -0.12287 0.17223 0.19432 37 16 C 1S -0.04403 -0.12905 0.08609 0.15033 -0.06275 38 1PX 0.18435 0.31693 0.27133 0.25920 0.25414 39 1PY -0.03347 -0.09807 0.15966 0.08944 -0.02285 40 1PZ -0.15209 -0.40277 0.12273 0.17206 -0.19433 41 17 C 1S -0.00826 0.00015 0.00003 0.31434 -0.00002 42 1PX 0.01279 -0.00022 -0.00011 -0.33398 0.00000 43 1PY -0.00145 -0.09174 0.65037 -0.00011 0.12105 44 1PZ 0.02555 -0.00041 -0.00025 -0.29351 -0.00003 45 18 H 1S -0.04803 -0.09459 0.09657 -0.01115 0.00141 46 19 H 1S -0.04483 0.09605 -0.09663 -0.01118 -0.00143 47 20 H 1S 0.00422 -0.00006 0.00001 -0.10145 0.00002 48 21 H 1S -0.02354 0.00039 0.00000 -0.07595 0.00002 49 22 O 1S -0.00672 -0.02546 0.19571 -0.16672 0.03473 50 1PX -0.00965 0.10913 -0.00637 0.14625 0.05698 51 1PY -0.00486 -0.04007 0.30256 -0.40201 0.05431 52 1PZ 0.06815 -0.11302 0.04255 0.06620 -0.04425 53 23 O 1S -0.00591 0.02568 -0.19571 -0.16673 -0.03466 54 1PX -0.01334 -0.10880 0.00625 0.14611 -0.05711 55 1PY 0.00364 -0.04017 0.30258 0.40209 0.05422 56 1PZ 0.07195 0.11075 -0.04277 0.06595 0.04412 36 37 38 39 40 V V V V V Eigenvalues -- 0.11346 0.14396 0.14881 0.16242 0.16810 1 1 C 1S -0.00177 0.01956 0.00317 -0.00384 0.00041 2 1PX 0.00683 -0.08117 0.01114 -0.00245 -0.00115 3 1PY -0.00167 0.09770 -0.01203 -0.01495 -0.00700 4 1PZ 0.00118 0.00285 0.10529 0.01008 0.01046 5 2 C 1S -0.00178 -0.01960 0.00316 0.00384 -0.00041 6 1PX 0.00687 0.08115 0.01110 0.00246 0.00117 7 1PY 0.00168 0.09772 0.01212 -0.01495 -0.00700 8 1PZ 0.00117 -0.00283 0.10533 -0.01006 -0.01045 9 3 C 1S -0.00290 0.06883 -0.19567 -0.00445 0.01119 10 1PX -0.01967 -0.16009 0.31247 0.01185 -0.02183 11 1PY -0.00409 0.10730 -0.13350 -0.00303 -0.00102 12 1PZ 0.01183 -0.00107 0.28440 -0.01122 -0.01317 13 4 C 1S 0.00676 0.15970 0.13434 -0.01475 -0.02474 14 1PX -0.00128 -0.07230 0.34732 0.00052 -0.02168 15 1PY 0.00119 0.61705 -0.09915 -0.01536 -0.02447 16 1PZ 0.00749 -0.04882 0.24866 0.00698 -0.02772 17 5 C 1S 0.00675 -0.15981 0.13418 0.01477 0.02474 18 1PX -0.00128 0.07181 0.34727 -0.00048 0.02176 19 1PY -0.00124 0.61703 0.09963 -0.01535 -0.02446 20 1PZ 0.00748 0.04878 0.24848 -0.00693 0.02773 21 6 C 1S -0.00288 -0.06869 -0.19564 0.00443 -0.01122 22 1PX -0.01963 0.16000 0.31245 -0.01180 0.02185 23 1PY 0.00407 0.10717 0.13365 -0.00301 -0.00099 24 1PZ 0.01179 0.00087 0.28425 0.01127 0.01323 25 7 H 1S -0.00127 -0.05627 -0.13475 0.00530 -0.00580 26 8 H 1S -0.00127 0.05632 -0.13474 -0.00532 0.00577 27 9 H 1S -0.00527 0.12651 0.01237 -0.01493 0.00486 28 10 H 1S 0.01000 0.07482 0.10070 -0.00038 -0.01312 29 11 H 1S 0.00999 -0.07484 0.10071 0.00041 0.01313 30 12 H 1S -0.00526 -0.12649 0.01229 0.01491 -0.00484 31 13 H 1S -0.01712 -0.04135 0.12127 -0.00683 -0.00118 32 14 H 1S -0.01715 0.04133 0.12137 0.00683 0.00121 33 15 C 1S 0.12631 -0.00444 -0.00673 -0.43700 0.25689 34 1PX 0.26696 -0.02131 -0.01275 -0.26771 -0.21962 35 1PY -0.10656 0.00402 0.00605 -0.17674 0.46335 36 1PZ 0.23295 0.00680 0.00833 -0.09557 -0.19905 37 16 C 1S 0.12633 0.00446 -0.00676 0.43707 -0.25685 38 1PX 0.26706 0.02135 -0.01277 0.26768 0.21961 39 1PY 0.10677 0.00404 -0.00606 -0.17656 0.46354 40 1PZ 0.23279 -0.00680 0.00828 0.09569 0.19872 41 17 C 1S -0.27039 0.00000 0.00253 -0.00001 0.00002 42 1PX 0.35848 0.00001 0.00679 0.00003 0.00003 43 1PY 0.00021 -0.02660 0.00005 -0.34296 -0.29482 44 1PZ 0.28764 0.00002 0.00751 0.00012 0.00012 45 18 H 1S 0.13537 0.00394 0.00856 0.12095 -0.13261 46 19 H 1S 0.13534 -0.00394 0.00856 -0.12102 0.13260 47 20 H 1S -0.09456 -0.00001 -0.00584 0.00001 -0.00002 48 21 H 1S -0.04919 -0.00001 -0.00353 0.00000 -0.00003 49 22 O 1S -0.02013 -0.00060 0.00252 0.02162 0.02763 50 1PX 0.32740 -0.01399 0.00077 -0.27884 -0.19987 51 1PY 0.16104 -0.00461 0.00618 0.02869 -0.09158 52 1PZ 0.21523 -0.01385 -0.00681 -0.20751 -0.13298 53 23 O 1S -0.02017 0.00059 0.00252 -0.02163 -0.02765 54 1PX 0.32739 0.01401 0.00071 0.27884 0.19991 55 1PY -0.16075 -0.00460 -0.00616 0.02889 -0.09143 56 1PZ 0.21534 0.01387 -0.00684 0.20750 0.13307 41 42 43 44 45 V V V V V Eigenvalues -- 0.17374 0.18488 0.18559 0.18863 0.19229 1 1 C 1S -0.05766 -0.02081 -0.11063 -0.09954 -0.01118 2 1PX -0.01513 -0.01316 -0.01753 0.05071 -0.01334 3 1PY 0.08996 -0.01027 0.54198 -0.06043 -0.00705 4 1PZ 0.09894 0.00533 -0.14916 0.15249 -0.01467 5 2 C 1S 0.05769 -0.02081 0.11065 -0.09943 -0.01114 6 1PX 0.01517 -0.01316 0.01744 0.05065 -0.01333 7 1PY 0.08992 0.01017 0.54201 0.06083 0.00709 8 1PZ -0.09892 0.00529 0.14899 0.15251 -0.01467 9 3 C 1S 0.19496 0.00225 0.02283 0.12240 -0.00888 10 1PX -0.27206 0.01107 0.07997 0.05298 0.00595 11 1PY 0.12812 0.01265 0.18370 0.13446 0.00357 12 1PZ -0.23925 0.00702 0.21843 0.07448 -0.00238 13 4 C 1S -0.26434 -0.00537 -0.05450 -0.06064 -0.00127 14 1PX -0.36295 -0.01984 0.01184 -0.24691 -0.00220 15 1PY -0.11474 0.00245 -0.13151 0.03078 -0.00037 16 1PZ -0.23792 0.03905 0.08890 0.30888 0.01227 17 5 C 1S 0.26440 -0.00535 0.05450 -0.06040 -0.00126 18 1PX 0.36338 -0.01977 -0.01168 -0.24655 -0.00218 19 1PY -0.11454 -0.00245 -0.13149 -0.03113 0.00035 20 1PZ 0.23760 0.03911 -0.08912 0.30905 0.01229 21 6 C 1S -0.19502 0.00222 -0.02285 0.12224 -0.00889 22 1PX 0.27212 0.01112 -0.08007 0.05309 0.00596 23 1PY 0.12831 -0.01266 0.18361 -0.13430 -0.00354 24 1PZ 0.23929 0.00711 -0.21849 0.07455 -0.00237 25 7 H 1S -0.09748 0.01102 -0.07510 -0.03027 0.02026 26 8 H 1S 0.09740 0.01100 0.07511 -0.03016 0.02025 27 9 H 1S -0.02408 0.00792 0.19553 0.03515 0.00920 28 10 H 1S -0.03546 0.04556 0.08707 0.38983 0.01292 29 11 H 1S 0.03523 0.04557 -0.08730 0.38975 0.01292 30 12 H 1S 0.02406 0.00797 -0.19551 0.03513 0.00918 31 13 H 1S 0.08197 -0.03099 0.03120 -0.30992 -0.00605 32 14 H 1S -0.08167 -0.03099 -0.03098 -0.30993 -0.00605 33 15 C 1S -0.02084 -0.00668 -0.01458 -0.02873 -0.00126 34 1PX 0.03499 0.05096 -0.00062 0.00143 -0.00072 35 1PY -0.03481 0.00074 0.02680 0.02714 0.00132 36 1PZ -0.00113 0.04674 0.00868 -0.00782 -0.01512 37 16 C 1S 0.02084 -0.00669 0.01454 -0.02870 -0.00126 38 1PX -0.03498 0.05097 0.00062 0.00136 -0.00072 39 1PY -0.03482 -0.00064 0.02677 -0.02708 -0.00131 40 1PZ 0.00117 0.04672 -0.00866 -0.00784 -0.01512 41 17 C 1S 0.00002 -0.50233 -0.00006 0.06045 -0.03903 42 1PX 0.00000 -0.32965 -0.00005 0.02074 0.40784 43 1PY 0.01559 -0.00011 -0.01342 0.00001 -0.00014 44 1PZ 0.00001 -0.20621 -0.00001 0.02598 -0.53207 45 18 H 1S 0.00714 0.05445 0.03296 0.02276 -0.00858 46 19 H 1S -0.00713 0.05443 -0.03289 0.02268 -0.00858 47 20 H 1S -0.00001 0.56722 0.00008 -0.04906 -0.46777 48 21 H 1S -0.00002 0.48362 0.00004 -0.06129 0.56002 49 22 O 1S -0.00347 -0.03168 0.00010 0.00485 -0.00084 50 1PX 0.00856 0.06210 -0.00978 -0.01914 -0.05400 51 1PY 0.00260 -0.00942 -0.00290 -0.00332 -0.00107 52 1PZ 0.01475 0.03788 -0.00730 -0.01103 0.05936 53 23 O 1S 0.00346 -0.03168 -0.00011 0.00486 -0.00083 54 1PX -0.00856 0.06210 0.00979 -0.01914 -0.05399 55 1PY 0.00259 0.00945 -0.00289 0.00329 0.00109 56 1PZ -0.01475 0.03788 0.00730 -0.01105 0.05936 46 47 48 49 50 V V V V V Eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 1 1 C 1S -0.14067 -0.05433 -0.01984 -0.25227 -0.14941 2 1PX 0.15561 0.01392 -0.01506 0.00732 -0.04169 3 1PY -0.09682 -0.02486 0.07278 0.08703 -0.08141 4 1PZ 0.34747 0.05019 -0.00750 0.10953 -0.09673 5 2 C 1S -0.14080 -0.05452 0.01939 0.25205 -0.15091 6 1PX 0.15552 0.01378 0.01512 -0.00737 -0.04155 7 1PY 0.09681 0.02415 0.07298 0.08710 0.08123 8 1PZ 0.34755 0.05013 0.00777 -0.10971 -0.09613 9 3 C 1S 0.31183 0.02392 0.00994 -0.18457 -0.16703 10 1PX 0.00167 -0.01490 -0.00139 -0.07849 -0.06426 11 1PY 0.18283 0.11988 0.00041 -0.00048 0.27503 12 1PZ 0.23139 0.02652 0.04134 -0.06887 0.05543 13 4 C 1S -0.06466 -0.10310 0.05623 0.07713 -0.17713 14 1PX 0.03241 0.05424 0.05817 0.19841 0.10712 15 1PY 0.03038 0.04898 -0.01384 -0.02264 0.07127 16 1PZ -0.19367 -0.05568 -0.12646 -0.30418 0.01500 17 5 C 1S -0.06471 -0.10265 -0.05711 -0.07724 -0.17640 18 1PX 0.03219 0.05455 -0.05770 -0.19821 0.10686 19 1PY -0.03038 -0.04884 -0.01431 -0.02283 -0.07117 20 1PZ -0.19363 -0.05658 0.12615 0.30426 0.01516 21 6 C 1S 0.31184 0.02404 -0.00987 0.18425 -0.16824 22 1PX 0.00168 -0.01490 0.00122 0.07843 -0.06445 23 1PY -0.18278 -0.11986 -0.00061 -0.00092 -0.27492 24 1PZ 0.23133 0.02691 -0.04116 0.06893 0.05488 25 7 H 1S -0.18082 0.01242 -0.00932 0.08164 0.23731 26 8 H 1S -0.18083 0.01230 0.00954 -0.08129 0.23795 27 9 H 1S -0.04455 0.08734 0.01017 0.14812 0.38114 28 10 H 1S -0.11469 0.00171 -0.14022 -0.35355 0.13566 29 11 H 1S -0.11457 0.00075 0.14037 0.35364 0.13535 30 12 H 1S -0.04452 0.08739 -0.00933 -0.14745 0.38200 31 13 H 1S 0.15581 0.14869 -0.05074 -0.21452 0.20136 32 14 H 1S 0.15591 0.14846 0.05190 0.21462 0.20218 33 15 C 1S 0.06866 -0.28797 0.10534 -0.02800 0.08289 34 1PX 0.00138 0.06329 -0.11908 0.01810 -0.01280 35 1PY -0.06531 0.26525 -0.33908 0.07819 -0.08403 36 1PZ -0.05055 0.17431 -0.28409 0.09617 -0.04698 37 16 C 1S 0.06864 -0.28708 -0.10763 0.02822 0.08296 38 1PX 0.00134 0.06257 0.11975 -0.01820 -0.01296 39 1PY 0.06519 -0.26240 -0.34098 0.07834 0.08410 40 1PZ -0.05048 0.17207 0.28565 -0.09633 -0.04707 41 17 C 1S -0.03181 0.07606 0.00029 -0.00002 -0.01213 42 1PX 0.00826 -0.01290 -0.00007 0.00000 0.00099 43 1PY 0.00001 -0.00028 0.06353 -0.01202 0.00000 44 1PZ -0.01527 -0.02996 -0.00014 0.00004 0.02882 45 18 H 1S -0.11100 0.48060 -0.46500 0.13034 -0.14704 46 19 H 1S -0.11089 0.47682 0.46882 -0.13070 -0.14723 47 20 H 1S 0.00808 -0.03999 -0.00015 0.00002 0.01182 48 21 H 1S 0.03526 -0.02380 -0.00009 -0.00003 -0.02313 49 22 O 1S -0.00106 -0.00332 0.02486 -0.00695 -0.00071 50 1PX 0.01360 -0.06042 -0.00411 0.00710 0.02364 51 1PY 0.00963 -0.04960 0.05628 -0.01276 0.01500 52 1PZ 0.02199 -0.05394 0.02756 -0.00864 0.01385 53 23 O 1S -0.00106 -0.00312 -0.02489 0.00695 -0.00070 54 1PX 0.01360 -0.06045 0.00363 -0.00704 0.02364 55 1PY -0.00960 0.04911 0.05667 -0.01281 -0.01502 56 1PZ 0.02198 -0.05371 -0.02801 0.00868 0.01385 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 C 1S -0.30104 0.02701 -0.21095 -0.27928 -0.31025 2 1PX 0.02915 0.02406 -0.00486 -0.08593 -0.08637 3 1PY -0.04574 0.04481 0.02860 0.18317 -0.25089 4 1PZ 0.12385 0.06970 0.07205 -0.17012 -0.10058 5 2 C 1S 0.30043 0.02646 0.21104 0.27881 -0.31067 6 1PX -0.02923 0.02401 0.00494 0.08580 -0.08604 7 1PY -0.04542 -0.04500 0.02848 0.18358 0.25007 8 1PZ -0.12409 0.06981 -0.07191 0.16997 -0.10001 9 3 C 1S -0.28332 -0.16810 -0.06260 0.20129 0.11937 10 1PX -0.03041 0.03773 -0.07967 0.03113 0.11782 11 1PY 0.01560 0.23373 -0.07705 -0.28184 -0.07658 12 1PZ -0.17175 0.07493 -0.13971 -0.02033 0.18162 13 4 C 1S 0.14363 0.29036 -0.35710 0.11035 0.16030 14 1PX -0.17259 -0.11054 0.17333 -0.06848 -0.01485 15 1PY -0.01884 -0.18704 0.07756 0.07515 -0.09226 16 1PZ 0.20589 -0.07627 0.12888 -0.01674 -0.03448 17 5 C 1S -0.14430 0.28984 0.35758 -0.11005 0.16073 18 1PX 0.17292 -0.11031 -0.17359 0.06844 -0.01496 19 1PY -0.01899 0.18685 0.07780 0.07537 0.09208 20 1PZ -0.20593 -0.07612 -0.12897 0.01661 -0.03431 21 6 C 1S 0.28287 -0.16816 0.06234 -0.20123 0.11945 22 1PX 0.03028 0.03761 0.07976 -0.03097 0.11803 23 1PY 0.01464 -0.23341 -0.07737 -0.28193 0.07764 24 1PZ 0.17199 0.07477 0.13983 0.02077 0.18137 25 7 H 1S 0.16426 -0.10112 0.09600 0.25906 0.41130 26 8 H 1S -0.16343 -0.10085 -0.09624 -0.25849 0.41074 27 9 H 1S 0.21954 0.32325 -0.02712 -0.35928 -0.14009 28 10 H 1S 0.08207 -0.27181 0.32633 -0.05124 -0.13109 29 11 H 1S -0.08158 -0.27144 -0.32682 0.05094 -0.13120 30 12 H 1S -0.21827 0.32307 0.02763 0.35936 -0.14096 31 13 H 1S 0.31085 -0.27253 -0.32988 0.08899 -0.10993 32 14 H 1S -0.31008 -0.27316 0.32945 -0.08917 -0.10965 33 15 C 1S 0.02106 -0.01844 0.02275 -0.00307 -0.01990 34 1PX -0.02979 -0.00658 -0.00791 0.01242 -0.00022 35 1PY -0.04326 0.01635 -0.03883 0.02335 0.01863 36 1PZ -0.03089 0.00902 -0.02847 0.00087 0.00408 37 16 C 1S -0.02082 -0.01841 -0.02277 0.00303 -0.01990 38 1PX 0.02978 -0.00654 0.00794 -0.01243 -0.00020 39 1PY -0.04298 -0.01634 -0.03883 0.02331 -0.01868 40 1PZ 0.03078 0.00902 0.02852 -0.00087 0.00412 41 17 C 1S -0.00001 -0.00030 0.00000 0.00002 0.01391 42 1PX 0.00000 0.00087 0.00000 0.00000 -0.00216 43 1PY 0.00872 0.00000 0.00805 -0.00699 0.00001 44 1PZ 0.00005 -0.00203 0.00000 0.00002 0.01399 45 18 H 1S -0.07085 0.03498 -0.07035 0.02594 0.03607 46 19 H 1S 0.07041 0.03494 0.07040 -0.02587 0.03613 47 20 H 1S 0.00002 -0.00031 0.00000 0.00000 -0.00188 48 21 H 1S -0.00005 0.00438 0.00000 -0.00003 -0.02794 49 22 O 1S 0.00405 0.00142 0.00122 -0.00010 0.00158 50 1PX 0.00110 -0.00412 0.00379 -0.00609 -0.00542 51 1PY 0.00847 0.00188 0.00331 -0.00527 -0.00099 52 1PZ 0.00070 -0.00574 0.00625 0.00134 -0.00657 53 23 O 1S -0.00406 0.00142 -0.00122 0.00010 0.00158 54 1PX -0.00103 -0.00411 -0.00379 0.00608 -0.00543 55 1PY 0.00843 -0.00188 0.00331 -0.00527 0.00100 56 1PZ -0.00066 -0.00572 -0.00626 -0.00135 -0.00657 56 V Eigenvalues -- 0.24107 1 1 C 1S -0.00513 2 1PX 0.19498 3 1PY 0.22564 4 1PZ 0.36331 5 2 C 1S 0.00434 6 1PX -0.19516 7 1PY 0.22614 8 1PZ -0.36362 9 3 C 1S -0.06547 10 1PX 0.04416 11 1PY -0.25850 12 1PZ -0.06594 13 4 C 1S 0.09242 14 1PX 0.03123 15 1PY 0.03855 16 1PZ 0.07033 17 5 C 1S -0.09209 18 1PX -0.03128 19 1PY 0.03874 20 1PZ -0.07045 21 6 C 1S 0.06573 22 1PX -0.04387 23 1PY -0.25843 24 1PZ 0.06650 25 7 H 1S -0.39212 26 8 H 1S 0.39314 27 9 H 1S -0.17095 28 10 H 1S 0.00322 29 11 H 1S -0.00355 30 12 H 1S 0.17075 31 13 H 1S 0.04389 32 14 H 1S -0.04407 33 15 C 1S 0.00300 34 1PX -0.00580 35 1PY 0.00574 36 1PZ 0.00641 37 16 C 1S -0.00305 38 1PX 0.00580 39 1PY 0.00569 40 1PZ -0.00639 41 17 C 1S 0.00001 42 1PX 0.00000 43 1PY 0.00035 44 1PZ 0.00001 45 18 H 1S 0.00330 46 19 H 1S -0.00322 47 20 H 1S 0.00000 48 21 H 1S -0.00002 49 22 O 1S 0.00029 50 1PX 0.00081 51 1PY -0.00032 52 1PZ -0.00202 53 23 O 1S -0.00028 54 1PX -0.00082 55 1PY -0.00032 56 1PZ 0.00200 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10352 2 1PX 0.00868 1.05079 3 1PY 0.03653 0.00558 1.00040 4 1PZ 0.06192 0.01675 0.03282 1.01971 5 2 C 1S 0.28489 -0.03218 -0.48662 0.01297 1.10352 6 1PX -0.03220 0.50552 0.01545 -0.19512 0.00866 7 1PY 0.48662 -0.01539 -0.64925 0.01942 -0.03652 8 1PZ 0.01282 -0.19505 -0.01921 0.19082 0.06193 9 3 C 1S 0.00146 0.00656 0.00250 0.00104 0.29504 10 1PX 0.00400 -0.01692 -0.00312 0.00025 0.11195 11 1PY -0.00645 -0.00181 0.00803 -0.01775 0.23497 12 1PZ -0.00384 0.02137 0.02535 0.00889 0.41971 13 4 C 1S -0.02083 0.01555 0.00963 0.00630 -0.00175 14 1PX -0.01590 0.03025 0.01761 -0.01073 -0.00044 15 1PY -0.00972 -0.03499 -0.00807 0.03426 -0.00034 16 1PZ -0.01038 0.02627 0.00879 -0.01235 -0.01259 17 5 C 1S -0.00176 0.01260 0.00195 0.00955 -0.02084 18 1PX -0.00044 -0.03504 0.00280 0.04288 -0.01591 19 1PY 0.00033 0.01367 0.00410 0.01008 0.00972 20 1PZ -0.01259 0.01535 -0.01464 0.01669 -0.01037 21 6 C 1S 0.29505 -0.09667 0.21967 -0.44383 0.00146 22 1PX 0.11209 0.49870 0.03718 -0.36932 0.00400 23 1PY -0.23483 -0.03491 -0.04032 0.35668 0.00644 24 1PZ 0.41974 -0.48047 0.34674 -0.26894 -0.00385 25 7 H 1S 0.57301 0.34511 0.39884 0.59701 -0.01696 26 8 H 1S -0.01696 0.00945 0.02020 -0.00455 0.57301 27 9 H 1S 0.04544 -0.00741 -0.06505 0.00130 -0.01643 28 10 H 1S 0.00532 -0.00108 -0.00188 -0.00035 0.03664 29 11 H 1S 0.03665 -0.04718 0.02823 -0.02638 0.00533 30 12 H 1S -0.01643 -0.00514 -0.00645 0.02333 0.04544 31 13 H 1S 0.00108 0.07278 -0.00577 -0.03995 0.00436 32 14 H 1S 0.00436 -0.00755 -0.00185 -0.00022 0.00109 33 15 C 1S -0.00669 -0.05325 0.00726 0.03002 0.00077 34 1PX 0.01039 0.17161 -0.02098 -0.09446 0.00511 35 1PY 0.00120 0.03154 -0.00528 -0.01673 -0.00076 36 1PZ -0.00914 -0.18262 0.01634 0.09810 -0.00099 37 16 C 1S 0.00077 -0.00696 0.00367 -0.00021 -0.00668 38 1PX 0.00511 0.01422 -0.00436 -0.01319 0.01039 39 1PY 0.00076 -0.01642 0.00613 0.00797 -0.00120 40 1PZ -0.00098 0.03726 -0.00144 -0.01402 -0.00914 41 17 C 1S -0.00459 -0.01088 0.00006 0.00064 -0.00458 42 1PX -0.00136 -0.00179 0.00058 0.00127 -0.00136 43 1PY 0.00208 0.00808 0.00071 -0.00357 -0.00209 44 1PZ -0.00617 -0.00308 -0.00337 -0.00558 -0.00617 45 18 H 1S 0.00339 0.02467 -0.00320 -0.01307 0.00537 46 19 H 1S 0.00536 -0.05432 0.00675 0.02255 0.00339 47 20 H 1S 0.00284 0.01003 -0.00154 -0.00332 0.00284 48 21 H 1S 0.00275 0.00432 -0.00038 0.00440 0.00274 49 22 O 1S 0.00008 -0.00267 0.00045 0.00146 -0.00274 50 1PX -0.00262 -0.04419 0.00521 0.02398 0.00422 51 1PY -0.00037 -0.00368 0.00146 0.00173 -0.00295 52 1PZ 0.00472 0.06599 -0.00834 -0.03518 -0.00007 53 23 O 1S -0.00273 -0.00654 -0.00010 0.00281 0.00008 54 1PX 0.00422 0.02542 -0.00115 -0.01374 -0.00262 55 1PY 0.00295 0.00973 0.00066 -0.00625 0.00037 56 1PZ -0.00007 0.00221 -0.00071 -0.00453 0.00472 6 7 8 9 10 6 1PX 1.05085 7 1PY -0.00556 1.00039 8 1PZ 0.01674 -0.03283 1.01974 9 3 C 1S -0.09651 -0.21978 -0.44380 1.12079 10 1PX 0.49880 -0.03714 -0.36906 0.02216 0.95946 11 1PY 0.03483 -0.04053 -0.35675 -0.05409 -0.00258 12 1PZ -0.48026 -0.34686 -0.26896 -0.02301 -0.00041 13 4 C 1S 0.01260 -0.00195 0.00955 0.23066 -0.28655 14 1PX -0.03504 -0.00280 0.04288 0.36468 -0.28755 15 1PY -0.01368 0.00410 -0.01007 -0.16068 0.22638 16 1PZ 0.01533 0.01464 0.01671 0.27293 -0.33038 17 5 C 1S 0.01558 -0.00962 0.00630 0.00184 -0.00220 18 1PX 0.03024 -0.01762 -0.01070 -0.00060 0.02397 19 1PY 0.03496 -0.00810 -0.03425 0.00160 -0.02141 20 1PZ 0.02627 -0.00879 -0.01235 -0.00419 -0.00321 21 6 C 1S 0.00657 -0.00250 0.00105 -0.03711 -0.02896 22 1PX -0.01694 0.00311 0.00027 -0.02900 -0.22135 23 1PY 0.00182 0.00803 0.01775 0.03304 0.07001 24 1PZ 0.02137 -0.02535 0.00889 0.02874 0.11733 25 7 H 1S 0.00945 -0.02020 -0.00455 0.03781 -0.00322 26 8 H 1S 0.34507 -0.39866 0.59716 -0.02034 -0.00028 27 9 H 1S -0.00516 0.00645 0.02333 0.56796 0.10785 28 10 H 1S -0.04720 -0.02824 -0.02636 -0.00819 0.00981 29 11 H 1S -0.00109 0.00188 -0.00035 0.02362 -0.01230 30 12 H 1S -0.00743 0.06505 0.00129 0.01613 0.01035 31 13 H 1S -0.00756 0.00185 -0.00022 0.01363 -0.05375 32 14 H 1S 0.07276 0.00575 -0.03994 -0.00107 -0.03055 33 15 C 1S -0.00699 -0.00368 -0.00020 0.02924 0.12725 34 1PX 0.01425 0.00435 -0.01321 -0.09387 -0.25819 35 1PY 0.01645 0.00613 -0.00798 -0.02352 -0.08469 36 1PZ 0.03724 0.00144 -0.01401 0.10402 0.28674 37 16 C 1S -0.05324 -0.00726 0.03001 -0.00522 -0.00480 38 1PX 0.17174 0.02098 -0.09451 0.01249 -0.00833 39 1PY -0.03161 -0.00528 0.01676 -0.00192 0.01456 40 1PZ -0.18278 -0.01635 0.09816 -0.01801 -0.01828 41 17 C 1S -0.01088 -0.00006 0.00064 0.00132 0.00596 42 1PX -0.00179 -0.00058 0.00126 -0.00254 -0.00965 43 1PY -0.00807 0.00072 0.00356 -0.00310 -0.01647 44 1PZ -0.00308 0.00336 -0.00557 -0.00274 -0.01563 45 18 H 1S -0.05438 -0.00677 0.02255 -0.00146 -0.00247 46 19 H 1S 0.02466 0.00319 -0.01306 0.01333 0.04583 47 20 H 1S 0.01004 0.00154 -0.00332 -0.00283 -0.00746 48 21 H 1S 0.00430 0.00038 0.00441 0.00345 0.01064 49 22 O 1S -0.00654 0.00010 0.00281 -0.00319 -0.00869 50 1PX 0.02543 0.00115 -0.01374 0.02940 0.07239 51 1PY -0.00972 0.00066 0.00624 0.00034 -0.01544 52 1PZ 0.00222 0.00070 -0.00453 -0.03082 -0.07951 53 23 O 1S -0.00267 -0.00045 0.00146 0.00098 0.00556 54 1PX -0.04425 -0.00522 0.02401 -0.00505 -0.01157 55 1PY 0.00371 0.00147 -0.00175 -0.00113 -0.00929 56 1PZ 0.06607 0.00835 -0.03522 -0.00028 -0.01182 11 12 13 14 15 11 1PY 1.04873 12 1PZ 0.01327 0.96765 13 4 C 1S 0.19495 -0.25477 1.08632 14 1PX 0.25894 -0.37730 -0.02858 1.07752 15 1PY -0.01939 0.14796 -0.02411 0.01954 1.00095 16 1PZ 0.17805 -0.16613 -0.02398 -0.05633 0.01446 17 5 C 1S -0.00759 -0.00015 0.20037 0.02248 0.43806 18 1PX 0.01459 -0.00525 0.02272 0.07802 0.01358 19 1PY 0.01422 -0.00210 -0.43804 -0.01314 -0.74642 20 1PZ 0.00453 0.00882 0.01296 0.01291 0.00557 21 6 C 1S -0.03302 0.02871 0.00184 -0.00061 -0.00160 22 1PX -0.06998 0.11727 -0.00221 0.02398 0.02143 23 1PY 0.03509 -0.05249 0.00758 -0.01460 0.01422 24 1PZ 0.05247 -0.11440 -0.00016 -0.00526 0.00209 25 7 H 1S 0.02143 0.06559 0.00805 0.00655 0.00362 26 8 H 1S -0.01480 -0.01281 0.03987 0.05575 -0.02267 27 9 H 1S -0.79153 -0.07546 -0.02348 -0.02838 0.00580 28 10 H 1S -0.00404 -0.00427 0.50986 0.08131 -0.27733 29 11 H 1S 0.01902 -0.02611 -0.00623 -0.00949 -0.01088 30 12 H 1S 0.01198 -0.01094 0.03433 0.00279 0.06312 31 13 H 1S 0.00095 0.00062 -0.00454 0.00346 -0.00143 32 14 H 1S -0.01007 0.02294 0.50302 -0.73369 -0.25479 33 15 C 1S 0.05934 -0.08641 -0.01590 -0.01305 0.00638 34 1PX -0.12209 0.20734 0.00051 0.00013 -0.00137 35 1PY -0.02070 0.05688 0.01168 0.01519 -0.00279 36 1PZ 0.10812 -0.19160 0.00278 -0.01847 -0.00530 37 16 C 1S -0.00832 0.00433 -0.01116 -0.00910 -0.00331 38 1PX -0.00809 0.00817 0.02416 0.02778 0.00135 39 1PY 0.01013 -0.01085 -0.00376 -0.00622 -0.00257 40 1PZ -0.00245 0.00914 -0.02465 -0.03056 -0.00697 41 17 C 1S 0.00223 -0.00308 -0.00202 -0.00303 0.00148 42 1PX -0.00288 0.00490 0.00286 0.00375 -0.00132 43 1PY -0.00204 0.00654 0.00407 0.00720 -0.00284 44 1PZ -0.00378 0.00973 0.00228 0.00375 -0.00061 45 18 H 1S -0.00574 -0.00654 -0.00529 0.00013 -0.00261 46 19 H 1S 0.01970 -0.03004 0.00111 -0.00006 -0.00102 47 20 H 1S -0.00220 0.00562 0.00281 0.00358 -0.00062 48 21 H 1S 0.00528 -0.00824 0.00005 -0.00102 -0.00060 49 22 O 1S 0.00213 0.00100 0.00486 0.00755 -0.00207 50 1PX 0.02504 -0.04951 -0.00957 -0.01271 0.00414 51 1PY -0.00147 0.00074 0.00547 0.00838 -0.00330 52 1PZ -0.03575 0.06455 -0.00379 0.00115 0.00149 53 23 O 1S 0.00218 -0.00367 -0.00040 -0.00103 0.00143 54 1PX -0.00686 0.00858 -0.00935 -0.00963 -0.00330 55 1PY -0.00543 0.00699 -0.00097 0.00032 -0.00189 56 1PZ -0.00824 0.01188 0.00591 0.00928 0.00044 16 17 18 19 20 16 1PZ 1.09977 17 5 C 1S 0.01304 1.08631 18 1PX 0.01291 -0.02860 1.07751 19 1PY -0.00572 0.02409 -0.01950 1.00092 20 1PZ 0.07246 -0.02398 -0.05633 -0.01450 1.09981 21 6 C 1S -0.00418 0.23066 0.36471 0.16084 0.27281 22 1PX -0.00319 -0.28656 -0.28756 -0.22654 -0.33026 23 1PY -0.00453 -0.19507 -0.25915 -0.01958 -0.17806 24 1PZ 0.00880 -0.25468 -0.37721 -0.14806 -0.16588 25 7 H 1S 0.00253 0.03987 0.05575 0.02269 0.04141 26 8 H 1S 0.04143 0.00805 0.00656 -0.00361 0.00253 27 9 H 1S -0.01896 0.03433 0.00283 -0.06312 0.00263 28 10 H 1S -0.79233 -0.00621 -0.00949 0.01087 0.00352 29 11 H 1S 0.00351 0.50987 0.08078 0.27752 -0.79231 30 12 H 1S 0.00264 -0.02348 -0.02839 -0.00581 -0.01894 31 13 H 1S -0.00839 0.50299 -0.73369 0.25432 0.32332 32 14 H 1S 0.32293 -0.00455 0.00346 0.00143 -0.00839 33 15 C 1S 0.01650 -0.01115 -0.00910 0.00330 -0.00592 34 1PX -0.00611 0.02414 0.02777 -0.00133 0.01600 35 1PY -0.01203 0.00374 0.00621 -0.00255 -0.00045 36 1PZ 0.00300 -0.02463 -0.03054 0.00694 -0.01718 37 16 C 1S -0.00592 -0.01588 -0.01303 -0.00637 0.01649 38 1PX 0.01603 0.00051 0.00015 0.00138 -0.00613 39 1PY 0.00044 -0.01167 -0.01518 -0.00279 0.01203 40 1PZ -0.01721 0.00280 -0.01845 0.00530 0.00302 41 17 C 1S 0.00005 -0.00202 -0.00303 -0.00148 0.00005 42 1PX -0.00074 0.00286 0.00375 0.00132 -0.00075 43 1PY -0.00219 -0.00406 -0.00719 -0.00284 0.00219 44 1PZ -0.00121 0.00228 0.00375 0.00061 -0.00122 45 18 H 1S -0.00929 0.00111 -0.00006 0.00102 0.00531 46 19 H 1S 0.00531 -0.00527 0.00014 0.00260 -0.00931 47 20 H 1S 0.00093 0.00280 0.00358 0.00063 0.00093 48 21 H 1S -0.00043 0.00005 -0.00102 0.00060 -0.00043 49 22 O 1S -0.00078 -0.00041 -0.00103 -0.00142 -0.00004 50 1PX 0.00150 -0.00934 -0.00962 0.00329 -0.00503 51 1PY -0.00309 0.00097 -0.00031 -0.00189 0.00110 52 1PZ 0.00177 0.00590 0.00927 -0.00043 0.00587 53 23 O 1S -0.00004 0.00485 0.00754 0.00206 -0.00078 54 1PX -0.00504 -0.00955 -0.01269 -0.00413 0.00150 55 1PY -0.00110 -0.00547 -0.00837 -0.00329 0.00309 56 1PZ 0.00588 -0.00378 0.00117 -0.00148 0.00176 21 22 23 24 25 21 6 C 1S 1.12079 22 1PX 0.02216 0.95951 23 1PY 0.05410 0.00256 1.04872 24 1PZ -0.02304 -0.00043 -0.01329 0.96769 25 7 H 1S -0.02034 -0.00030 0.01480 -0.01281 0.85669 26 8 H 1S 0.03782 -0.00318 -0.02142 0.06558 -0.01381 27 9 H 1S 0.01614 0.01037 -0.01199 -0.01096 -0.01228 28 10 H 1S 0.02359 -0.01226 -0.01902 -0.02609 0.00776 29 11 H 1S -0.00819 0.00980 0.00404 -0.00427 -0.00976 30 12 H 1S 0.56798 0.10784 0.79148 -0.07581 -0.01396 31 13 H 1S -0.00106 -0.03055 0.01007 0.02295 0.00081 32 14 H 1S 0.01367 -0.05376 -0.00097 0.00060 0.00077 33 15 C 1S -0.00521 -0.00479 0.00831 0.00431 0.00332 34 1PX 0.01248 -0.00832 0.00807 0.00816 -0.00546 35 1PY 0.00191 -0.01456 0.01013 0.01085 -0.00024 36 1PZ -0.01798 -0.01828 0.00246 0.00913 0.00300 37 16 C 1S 0.02917 0.12710 -0.05931 -0.08631 0.00787 38 1PX -0.09376 -0.25811 0.12212 0.20727 -0.01739 39 1PY 0.02352 0.08474 -0.02076 -0.05692 0.00340 40 1PZ 0.10393 0.28666 -0.10817 -0.19161 0.01893 41 17 C 1S 0.00132 0.00595 -0.00223 -0.00307 -0.00111 42 1PX -0.00254 -0.00964 0.00288 0.00490 -0.00259 43 1PY 0.00309 0.01644 -0.00204 -0.00652 0.00225 44 1PZ -0.00273 -0.01564 0.00379 0.00974 -0.00282 45 18 H 1S 0.01333 0.04585 -0.01972 -0.03007 0.00312 46 19 H 1S -0.00145 -0.00245 0.00572 -0.00656 0.00035 47 20 H 1S -0.00283 -0.00745 0.00220 0.00562 0.00080 48 21 H 1S 0.00345 0.01064 -0.00529 -0.00824 0.01145 49 22 O 1S 0.00098 0.00555 -0.00218 -0.00367 0.00056 50 1PX -0.00504 -0.01158 0.00686 0.00858 -0.00047 51 1PY 0.00112 0.00927 -0.00542 -0.00697 0.00072 52 1PZ -0.00027 -0.01180 0.00823 0.01186 -0.00172 53 23 O 1S -0.00319 -0.00868 -0.00213 0.00100 0.00046 54 1PX 0.02939 0.07239 -0.02507 -0.04953 0.00213 55 1PY -0.00035 0.01539 -0.00145 -0.00071 0.00127 56 1PZ -0.03081 -0.07954 0.03578 0.06458 -0.00411 26 27 28 29 30 26 8 H 1S 0.85668 27 9 H 1S -0.01397 0.86795 28 10 H 1S -0.00976 -0.00580 0.87074 29 11 H 1S 0.00776 -0.00775 -0.02456 0.87074 30 12 H 1S -0.01228 0.00767 -0.00774 -0.00582 0.86794 31 13 H 1S 0.00077 -0.00392 0.04079 0.02118 0.00518 32 14 H 1S 0.00080 0.00514 0.02117 0.04075 -0.00393 33 15 C 1S 0.00788 -0.00295 -0.01118 0.00241 0.00797 34 1PX -0.01738 0.00961 0.00858 -0.00350 0.01120 35 1PY -0.00339 -0.00463 0.00758 0.00068 0.01298 36 1PZ 0.01891 0.00241 -0.02465 0.00328 -0.01061 37 16 C 1S 0.00331 0.00798 0.00241 -0.01118 -0.00294 38 1PX -0.00546 0.01122 -0.00352 0.00859 0.00961 39 1PY 0.00023 -0.01300 -0.00068 -0.00759 0.00464 40 1PZ 0.00300 -0.01062 0.00328 -0.02462 0.00240 41 17 C 1S -0.00111 -0.00043 -0.00039 -0.00039 -0.00043 42 1PX -0.00259 0.00020 0.00117 0.00117 0.00020 43 1PY -0.00226 -0.00156 0.00327 -0.00326 0.00156 44 1PZ -0.00281 0.00087 0.00169 0.00169 0.00087 45 18 H 1S 0.00035 0.01000 0.02592 -0.00322 -0.00183 46 19 H 1S 0.00312 -0.00183 -0.00321 0.02590 0.01001 47 20 H 1S 0.00080 0.00032 0.00129 0.00129 0.00032 48 21 H 1S 0.01144 -0.00063 -0.00057 -0.00057 -0.00063 49 22 O 1S 0.00046 -0.00037 0.00339 -0.00024 -0.00010 50 1PX 0.00212 0.00048 -0.01061 -0.00021 -0.00079 51 1PY -0.00127 -0.00396 0.00499 -0.00041 -0.00183 52 1PZ -0.00410 0.00528 0.00485 -0.00089 0.00677 53 23 O 1S 0.00056 -0.00010 -0.00024 0.00339 -0.00037 54 1PX -0.00047 -0.00080 -0.00021 -0.01060 0.00047 55 1PY -0.00073 0.00183 0.00041 -0.00498 0.00397 56 1PZ -0.00172 0.00679 -0.00089 0.00485 0.00528 31 32 33 34 35 31 13 H 1S 0.85781 32 14 H 1S -0.03023 0.85782 33 15 C 1S 0.00448 0.02582 1.12966 34 1PX -0.01257 -0.03687 -0.11539 0.88914 35 1PY -0.00007 -0.01443 -0.02266 0.09271 0.97601 36 1PZ 0.00696 0.03785 -0.07091 -0.10940 0.04776 37 16 C 1S 0.02580 0.00449 0.32545 -0.06845 0.49083 38 1PX -0.03688 -0.01258 -0.06844 0.40111 0.02112 39 1PY 0.01445 0.00007 -0.49078 -0.02111 -0.61325 40 1PZ 0.03784 0.00697 0.05578 -0.26846 -0.08013 41 17 C 1S 0.00110 0.00110 0.02047 0.02566 -0.05031 42 1PX -0.00247 -0.00247 0.00005 0.01305 0.02225 43 1PY 0.00561 -0.00561 -0.04267 0.05694 -0.01920 44 1PZ -0.00349 -0.00348 -0.00420 0.01428 0.02568 45 18 H 1S 0.00821 0.00428 0.61447 -0.24218 -0.50199 46 19 H 1S 0.00427 0.00821 -0.04439 0.00523 -0.02990 47 20 H 1S -0.00223 -0.00223 0.03210 0.04839 -0.01115 48 21 H 1S 0.00154 0.00154 0.02196 0.02800 -0.00717 49 22 O 1S 0.00166 -0.00379 0.08771 0.24104 -0.09822 50 1PX 0.00203 0.01612 -0.34560 -0.38867 0.24658 51 1PY 0.00137 -0.00636 0.16194 0.28719 0.02781 52 1PZ -0.00318 -0.00862 -0.18274 -0.40634 0.12229 53 23 O 1S -0.00378 0.00166 0.01849 -0.03477 0.03308 54 1PX 0.01611 0.00204 0.00774 -0.10086 0.02475 55 1PY 0.00635 -0.00137 0.06709 0.02389 0.04238 56 1PZ -0.00864 -0.00318 -0.02773 0.06384 0.05315 36 37 38 39 40 36 1PZ 0.99905 37 16 C 1S 0.05535 1.12964 38 1PX -0.26842 -0.11537 0.88919 39 1PY 0.08075 0.02256 -0.09281 0.97592 40 1PZ 0.43142 -0.07097 -0.10931 -0.04776 0.99913 41 17 C 1S 0.03119 0.02047 0.02565 0.05033 0.03116 42 1PX 0.00049 0.00004 0.01307 -0.02224 0.00051 43 1PY 0.04433 0.04267 -0.05692 -0.01927 -0.04432 44 1PZ -0.01058 -0.00423 0.01433 -0.02566 -0.01054 45 18 H 1S -0.49892 -0.04439 0.00527 0.02987 -0.04027 46 19 H 1S -0.04021 0.61449 -0.24252 0.50165 -0.49907 47 20 H 1S 0.02816 0.03210 0.04837 0.01118 0.02816 48 21 H 1S 0.02285 0.02195 0.02801 0.00719 0.02283 49 22 O 1S 0.15511 0.01848 -0.03476 -0.03309 -0.01743 50 1PX -0.43711 0.00772 -0.10083 -0.02475 0.05854 51 1PY 0.17265 -0.06710 -0.02387 0.04232 -0.00797 52 1PZ -0.03826 -0.02765 0.06382 -0.05324 -0.12612 53 23 O 1S -0.01745 0.08772 0.24103 0.09838 0.15505 54 1PX 0.05853 -0.34559 -0.38848 -0.24697 -0.43695 55 1PY 0.00787 -0.16216 -0.28754 0.02750 -0.17279 56 1PZ -0.12617 -0.18267 -0.40618 -0.12245 -0.03800 41 42 43 44 45 41 17 C 1S 1.12671 42 1PX 0.10471 0.96813 43 1PY 0.00004 0.00000 0.68782 44 1PZ 0.09252 -0.10658 0.00010 1.00389 45 18 H 1S 0.04625 -0.04690 -0.07265 -0.03710 0.82533 46 19 H 1S 0.04626 -0.04692 0.07263 -0.03716 0.01516 47 20 H 1S 0.55895 0.75637 -0.00001 -0.26936 -0.00001 48 21 H 1S 0.56385 -0.15150 0.00025 0.78533 -0.00525 49 22 O 1S 0.06169 -0.11723 -0.23992 -0.10034 -0.00810 50 1PX 0.15619 -0.05279 -0.29551 -0.13711 0.00770 51 1PY 0.33909 -0.39056 -0.45671 -0.33668 -0.03742 52 1PZ 0.13010 -0.13654 -0.29119 -0.01216 0.02358 53 23 O 1S 0.06169 -0.11728 0.23982 -0.10050 0.02159 54 1PX 0.15627 -0.05295 0.29551 -0.13738 -0.05721 55 1PY -0.33895 0.39055 -0.45616 0.33694 -0.04117 56 1PZ 0.13032 -0.13685 0.29144 -0.01258 -0.00638 46 47 48 49 50 46 19 H 1S 0.82532 47 20 H 1S -0.00002 0.87191 48 21 H 1S -0.00525 -0.05730 0.87367 49 22 O 1S 0.02159 -0.00214 0.00455 1.85724 50 1PX -0.05720 -0.03679 0.04894 0.09305 1.45274 51 1PY 0.04116 -0.04611 -0.03790 -0.25198 -0.00789 52 1PZ -0.00644 0.05992 -0.07379 0.02960 -0.30466 53 23 O 1S -0.00810 -0.00214 0.00454 0.02559 0.03801 54 1PX 0.00771 -0.03680 0.04893 0.03801 -0.01381 55 1PY 0.03744 0.04614 0.03786 0.00504 -0.01999 56 1PZ 0.02355 0.05989 -0.07381 0.03845 -0.02585 51 52 53 54 55 51 1PY 1.40144 52 1PZ -0.06682 1.71447 53 23 O 1S -0.00501 0.03846 1.85723 54 1PX 0.01993 -0.02585 0.09301 1.45273 55 1PY 0.16329 -0.02525 0.25202 0.00770 1.40154 56 1PZ 0.02515 0.02801 0.02946 -0.30467 0.06694 56 56 1PZ 1.71433 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10352 2 1PX 0.00000 1.05079 3 1PY 0.00000 0.00000 1.00040 4 1PZ 0.00000 0.00000 0.00000 1.01971 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10352 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 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 6 7 8 9 10 6 1PX 1.05085 7 1PY 0.00000 1.00039 8 1PZ 0.00000 0.00000 1.01974 9 3 C 1S 0.00000 0.00000 0.00000 1.12079 10 1PX 0.00000 0.00000 0.00000 0.00000 0.95946 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 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 11 12 13 14 15 11 1PY 1.04873 12 1PZ 0.00000 0.96765 13 4 C 1S 0.00000 0.00000 1.08632 14 1PX 0.00000 0.00000 0.00000 1.07752 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00095 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 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 16 17 18 19 20 16 1PZ 1.09977 17 5 C 1S 0.00000 1.08631 18 1PX 0.00000 0.00000 1.07751 19 1PY 0.00000 0.00000 0.00000 1.00092 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.09981 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 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 21 22 23 24 25 21 6 C 1S 1.12079 22 1PX 0.00000 0.95951 23 1PY 0.00000 0.00000 1.04872 24 1PZ 0.00000 0.00000 0.00000 0.96769 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85669 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 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 26 27 28 29 30 26 8 H 1S 0.85668 27 9 H 1S 0.00000 0.86795 28 10 H 1S 0.00000 0.00000 0.87074 29 11 H 1S 0.00000 0.00000 0.00000 0.87074 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86794 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 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 31 32 33 34 35 31 13 H 1S 0.85781 32 14 H 1S 0.00000 0.85782 33 15 C 1S 0.00000 0.00000 1.12966 34 1PX 0.00000 0.00000 0.00000 0.88914 35 1PY 0.00000 0.00000 0.00000 0.00000 0.97601 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 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 36 37 38 39 40 36 1PZ 0.99905 37 16 C 1S 0.00000 1.12964 38 1PX 0.00000 0.00000 0.88919 39 1PY 0.00000 0.00000 0.00000 0.97592 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.99913 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 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 17 C 1S 1.12671 42 1PX 0.00000 0.96813 43 1PY 0.00000 0.00000 0.68782 44 1PZ 0.00000 0.00000 0.00000 1.00389 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.82533 46 19 H 1S 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 19 H 1S 0.82532 47 20 H 1S 0.00000 0.87191 48 21 H 1S 0.00000 0.00000 0.87367 49 22 O 1S 0.00000 0.00000 0.00000 1.85724 50 1PX 0.00000 0.00000 0.00000 0.00000 1.45274 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 1.40144 52 1PZ 0.00000 1.71447 53 23 O 1S 0.00000 0.00000 1.85723 54 1PX 0.00000 0.00000 0.00000 1.45273 55 1PY 0.00000 0.00000 0.00000 0.00000 1.40154 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.71433 Gross orbital populations: 1 1 1 C 1S 1.10352 2 1PX 1.05079 3 1PY 1.00040 4 1PZ 1.01971 5 2 C 1S 1.10352 6 1PX 1.05085 7 1PY 1.00039 8 1PZ 1.01974 9 3 C 1S 1.12079 10 1PX 0.95946 11 1PY 1.04873 12 1PZ 0.96765 13 4 C 1S 1.08632 14 1PX 1.07752 15 1PY 1.00095 16 1PZ 1.09977 17 5 C 1S 1.08631 18 1PX 1.07751 19 1PY 1.00092 20 1PZ 1.09981 21 6 C 1S 1.12079 22 1PX 0.95951 23 1PY 1.04872 24 1PZ 0.96769 25 7 H 1S 0.85669 26 8 H 1S 0.85668 27 9 H 1S 0.86795 28 10 H 1S 0.87074 29 11 H 1S 0.87074 30 12 H 1S 0.86794 31 13 H 1S 0.85781 32 14 H 1S 0.85782 33 15 C 1S 1.12966 34 1PX 0.88914 35 1PY 0.97601 36 1PZ 0.99905 37 16 C 1S 1.12964 38 1PX 0.88919 39 1PY 0.97592 40 1PZ 0.99913 41 17 C 1S 1.12671 42 1PX 0.96813 43 1PY 0.68782 44 1PZ 1.00389 45 18 H 1S 0.82533 46 19 H 1S 0.82532 47 20 H 1S 0.87191 48 21 H 1S 0.87367 49 22 O 1S 1.85724 50 1PX 1.45274 51 1PY 1.40144 52 1PZ 1.71447 53 23 O 1S 1.85723 54 1PX 1.45273 55 1PY 1.40154 56 1PZ 1.71433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174421 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174498 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096628 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264560 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.264549 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096714 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856690 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856683 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867949 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870738 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870740 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867938 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857815 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857822 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993850 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993892 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786544 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825330 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 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 H 0.825318 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871908 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873670 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425901 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425840 Mulliken charges: 1 1 C -0.174421 2 C -0.174498 3 C -0.096628 4 C -0.264560 5 C -0.264549 6 C -0.096714 7 H 0.143310 8 H 0.143317 9 H 0.132051 10 H 0.129262 11 H 0.129260 12 H 0.132062 13 H 0.142185 14 H 0.142178 15 C 0.006150 16 C 0.006108 17 C 0.213456 18 H 0.174670 19 H 0.174682 20 H 0.128092 21 H 0.126330 22 O -0.425901 23 O -0.425840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031112 2 C -0.031182 3 C 0.035423 4 C 0.006880 5 C 0.006897 6 C 0.035347 15 C 0.180819 16 C 0.180790 17 C 0.467877 22 O -0.425901 23 O -0.425840 APT charges: 1 1 C -0.174421 2 C -0.174498 3 C -0.096628 4 C -0.264560 5 C -0.264549 6 C -0.096714 7 H 0.143310 8 H 0.143317 9 H 0.132051 10 H 0.129262 11 H 0.129260 12 H 0.132062 13 H 0.142185 14 H 0.142178 15 C 0.006150 16 C 0.006108 17 C 0.213456 18 H 0.174670 19 H 0.174682 20 H 0.128092 21 H 0.126330 22 O -0.425901 23 O -0.425840 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031112 2 C -0.031182 3 C 0.035423 4 C 0.006880 5 C 0.006897 6 C 0.035347 15 C 0.180819 16 C 0.180790 17 C 0.467877 22 O -0.425901 23 O -0.425840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1529 Y= -0.0002 Z= -0.8209 Tot= 1.4153 N-N= 3.821406457207D+02 E-N=-6.880738972135D+02 KE=-3.752887343132D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165559 -1.023674 2 O -1.086769 -1.118409 3 O -1.057420 -0.868343 4 O -0.964270 -0.969646 5 O -0.953679 -0.967440 6 O -0.944922 -0.984034 7 O -0.867808 -0.803187 8 O -0.801066 -0.735998 9 O -0.787718 -0.817658 10 O -0.765505 -0.794922 11 O -0.658269 -0.633347 12 O -0.634230 -0.606752 13 O -0.621561 -0.602777 14 O -0.602480 -0.640935 15 O -0.583670 -0.555567 16 O -0.567816 -0.543504 17 O -0.552644 -0.507357 18 O -0.528808 -0.499502 19 O -0.502928 -0.527571 20 O -0.499278 -0.494026 21 O -0.493850 -0.487763 22 O -0.486203 -0.342734 23 O -0.463804 -0.415799 24 O -0.461724 -0.470805 25 O -0.443944 -0.403969 26 O -0.429386 -0.448089 27 O -0.423918 -0.445401 28 O -0.388791 -0.382048 29 O -0.308443 -0.370857 30 O -0.298952 -0.302326 31 V 0.016323 -0.300421 32 V 0.017889 -0.285176 33 V 0.061138 -0.190750 34 V 0.083464 -0.151132 35 V 0.089342 -0.257393 36 V 0.113459 -0.133731 37 V 0.143961 -0.214547 38 V 0.148814 -0.227470 39 V 0.162423 -0.160003 40 V 0.168103 -0.153967 41 V 0.173745 -0.219005 42 V 0.184885 -0.270745 43 V 0.185587 -0.196644 44 V 0.188626 -0.267247 45 V 0.192290 -0.245689 46 V 0.199755 -0.226003 47 V 0.207498 -0.259824 48 V 0.208360 -0.240233 49 V 0.212161 -0.257051 50 V 0.217983 -0.270279 51 V 0.219136 -0.261653 52 V 0.227079 -0.263241 53 V 0.230030 -0.261821 54 V 0.236029 -0.243481 55 V 0.239534 -0.246725 56 V 0.241074 -0.215551 Total kinetic energy from orbitals=-3.752887343132D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.132 -0.001 83.075 -0.857 -0.009 68.591 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011876 0.000027134 -0.000025759 2 6 -0.000004622 -0.000023544 -0.000020102 3 6 -0.000000039 0.000005526 0.000030964 4 6 0.000007515 -0.000001955 -0.000002543 5 6 0.000002714 0.000003293 -0.000001869 6 6 0.000009226 -0.000011278 0.000030890 7 1 -0.000003201 0.000000848 0.000000516 8 1 -0.000004190 -0.000000928 0.000000456 9 1 -0.000001485 -0.000000431 0.000001515 10 1 -0.000007389 -0.000004451 0.000004020 11 1 -0.000001232 0.000000744 0.000000148 12 1 -0.000002278 -0.000000712 0.000004003 13 1 0.000000993 -0.000001247 0.000002928 14 1 0.000000456 0.000002542 0.000002098 15 6 0.000006904 0.000040885 -0.000003841 16 6 -0.000004739 -0.000037239 -0.000003905 17 6 -0.000000535 -0.000002258 0.000001705 18 1 0.000009422 0.000004072 -0.000007403 19 1 0.000014106 -0.000000785 -0.000003788 20 1 0.000000441 0.000000097 0.000001152 21 1 -0.000001224 -0.000000203 0.000000380 22 8 -0.000001690 -0.000003596 -0.000003205 23 8 -0.000007279 0.000003486 -0.000008362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040885 RMS 0.000011191 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 -0.636789 0.698562 1.451450 2 6 0 -0.636729 -0.698121 1.451636 3 6 0 -1.015894 -1.352724 0.274320 4 6 0 -2.119428 -0.771569 -0.578410 5 6 0 -2.119838 0.771207 -0.578285 6 6 0 -1.016297 1.352809 0.274078 7 1 0 -0.186899 1.252291 2.270272 8 1 0 -0.186886 -1.251593 2.270656 9 1 0 -0.872424 -2.429000 0.185174 10 1 0 -2.059450 -1.156581 -1.613500 11 1 0 -2.060589 1.156470 -1.613313 12 1 0 -0.872788 2.429022 0.184418 13 1 0 -3.091157 1.137326 -0.183270 14 1 0 -3.090713 -1.138297 -0.183905 15 6 0 0.571941 -0.707024 -0.948167 16 6 0 0.571854 0.706423 -0.948651 17 6 0 2.365430 0.000315 0.323388 18 1 0 0.272066 -1.408196 -1.705853 19 1 0 0.271429 1.407094 -1.706550 20 1 0 3.410913 0.000319 -0.009550 21 1 0 2.200082 0.000672 1.408744 22 8 0 1.711435 -1.163790 -0.248258 23 8 0 1.711181 1.163910 -0.249035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396684 0.000000 3 C 2.395231 1.399408 0.000000 4 C 2.912016 2.514931 1.510853 0.000000 5 C 2.514863 2.911892 2.541005 1.542776 0.000000 6 C 1.399382 2.395210 2.705533 2.540987 1.510823 7 H 1.086042 2.162549 3.384843 3.993202 3.475913 8 H 2.162549 1.086040 2.163986 3.475962 3.993055 9 H 3.382399 2.157642 1.089450 2.210239 3.518556 10 H 3.854794 3.410188 2.165952 1.106003 2.188991 11 H 3.410228 3.854971 3.309169 2.189023 1.105993 12 H 2.157673 3.382394 3.785520 3.518494 2.210249 13 H 2.981400 3.473615 3.273599 2.178135 1.110649 14 H 3.474216 2.981742 2.135608 1.110639 2.178150 15 C 3.032302 2.687009 2.105379 2.717416 3.093162 16 C 2.687260 3.032293 2.873446 3.092659 2.717825 17 C 3.282284 3.282334 3.642317 4.639288 4.639495 18 H 3.902948 3.361525 2.362838 2.719497 3.426720 19 H 3.361523 3.902669 3.632856 3.425707 2.719465 20 H 4.359582 4.359621 4.637664 5.612849 5.613103 21 H 2.921764 2.921925 3.668937 4.816980 4.817023 22 O 3.445507 2.936046 2.783363 3.865016 4.304856 23 O 2.936181 3.445595 3.747570 4.304431 3.865142 6 7 8 9 10 6 C 0.000000 7 H 2.163977 0.000000 8 H 3.384842 2.503884 0.000000 9 H 3.785589 4.285963 2.491080 0.000000 10 H 3.308800 4.938907 4.313026 2.502661 0.000000 11 H 2.165950 4.313019 4.939104 4.183526 2.313051 12 H 1.089435 2.491170 4.285997 4.858022 4.182968 13 H 2.135566 3.803656 4.490376 4.216303 2.893438 14 H 3.273921 4.491106 3.803934 2.592863 1.762832 15 C 2.873899 3.843579 3.351595 2.517112 2.751180 16 C 2.105969 3.351887 3.843625 3.633508 3.291895 17 C 3.642492 3.445604 3.445786 4.050231 4.966841 18 H 3.633614 4.806081 4.005968 2.434724 2.346872 19 H 2.363064 4.006138 4.805917 4.427487 3.466134 20 H 4.637873 4.439513 4.439682 4.928131 5.816867 21 H 3.668901 2.829568 2.829960 4.103745 5.349468 22 O 3.747883 3.972923 3.155354 2.909458 4.010426 23 O 2.783607 3.155539 3.973179 4.446634 4.632937 11 12 13 14 15 11 H 0.000000 12 H 2.502418 0.000000 13 H 1.762799 2.593228 0.000000 14 H 2.893150 4.216706 2.275623 0.000000 15 C 3.293212 3.633837 4.171928 3.766314 0.000000 16 C 2.752104 2.517575 3.766847 4.171598 1.413448 17 C 4.967610 4.050183 5.596770 5.596720 2.309498 18 H 3.468048 4.428098 4.484329 3.701007 1.075014 19 H 2.347300 2.435022 3.701371 4.483465 2.266043 20 H 5.817738 4.928115 6.603020 6.602877 3.072637 21 H 5.349955 4.103460 5.641249 5.641479 2.950713 22 O 4.634129 4.446764 5.325810 4.802647 1.413137 23 O 4.010930 2.909516 4.802862 5.325653 2.299358 16 17 18 19 20 16 C 0.000000 17 C 2.309455 0.000000 18 H 2.266019 3.237884 0.000000 19 H 1.074991 3.237980 2.815290 0.000000 20 H 3.072580 1.097216 3.835847 3.836037 0.000000 21 H 2.950682 1.097880 3.924649 3.924638 1.864852 22 O 2.299324 1.452456 2.063033 3.287807 2.073729 23 O 1.413089 1.452468 3.287720 2.063098 2.073738 21 22 23 21 H 0.000000 22 O 2.083364 0.000000 23 O 2.083358 2.327700 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9575114 1.0843966 0.9967607 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2994046460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.071441 -0.000005 -0.007994 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736460819843E-02 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-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=2.37D-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=1.84D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.81D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.84D-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 0.001357033 -0.005067278 0.003314261 2 6 0.001364215 0.005071913 0.003318230 3 6 0.010140943 0.002756274 -0.011272658 4 6 -0.000684438 -0.000111703 0.000135190 5 6 -0.000688572 0.000112697 0.000136393 6 6 0.010142357 -0.002764108 -0.011268210 7 1 -0.000802176 0.000161551 0.000281328 8 1 -0.000802769 -0.000161679 0.000280947 9 1 0.000010228 0.000074924 0.000066895 10 1 -0.000233600 0.000025275 -0.000020629 11 1 -0.000227107 -0.000028985 -0.000024325 12 1 0.000009992 -0.000076046 0.000069035 13 1 0.000089200 0.000048838 0.000180254 14 1 0.000088654 -0.000047509 0.000179599 15 6 -0.010696731 -0.007251841 0.009116851 16 6 -0.010702566 0.007257804 0.009110691 17 6 -0.000660155 -0.000002949 -0.000318539 18 1 0.001163225 0.000732793 -0.000916311 19 1 0.001167810 -0.000728983 -0.000912749 20 1 -0.000062587 0.000000003 -0.000044166 21 1 -0.000009094 -0.000000118 -0.000017165 22 8 0.000020566 0.000480228 -0.000694209 23 8 0.000015571 -0.000481102 -0.000700713 ------------------------------------------------------------------- Cartesian Forces: Max 0.011272658 RMS 0.003924273 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 = 0.000015306 at pt 45 Maximum DWI gradient std dev = 0.025582585 at pt 33 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 0.25787 # 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 -0.635255 0.692707 1.455210 2 6 0 -0.635190 -0.692264 1.455397 3 6 0 -1.003938 -1.349420 0.261248 4 6 0 -2.120289 -0.771700 -0.578224 5 6 0 -2.120697 0.771338 -0.578103 6 6 0 -1.004340 1.349496 0.261006 7 1 0 -0.198030 1.255008 2.274832 8 1 0 -0.198017 -1.254311 2.275215 9 1 0 -0.872601 -2.428519 0.186283 10 1 0 -2.062680 -1.156125 -1.614001 11 1 0 -2.063749 1.155971 -1.613835 12 1 0 -0.872965 2.428538 0.185544 13 1 0 -3.090114 1.138045 -0.180891 14 1 0 -3.089678 -1.138995 -0.181510 15 6 0 0.559492 -0.715162 -0.937327 16 6 0 0.559400 0.714571 -0.937814 17 6 0 2.364625 0.000313 0.323009 18 1 0 0.287616 -1.400391 -1.721512 19 1 0 0.287013 1.399336 -1.722187 20 1 0 3.410094 0.000319 -0.010163 21 1 0 2.199958 0.000671 1.408504 22 8 0 1.711500 -1.163377 -0.248861 23 8 0 1.711242 1.163496 -0.249642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384971 0.000000 3 C 2.394108 1.412027 0.000000 4 C 2.912845 2.519413 1.511526 0.000000 5 C 2.519342 2.912728 2.539542 1.543038 0.000000 6 C 1.411991 2.394081 2.698916 2.539512 1.511497 7 H 1.085876 2.157417 3.389255 3.992812 3.474165 8 H 2.157421 1.085873 2.171318 3.474213 3.992665 9 H 3.377656 2.163699 1.089645 2.210486 3.518681 10 H 3.856913 3.416738 2.162141 1.106317 2.188964 11 H 3.416760 3.857063 3.303955 2.188973 1.106312 12 H 2.163716 3.377642 3.780985 3.518619 2.210499 13 H 2.983536 3.471905 3.276446 2.178431 1.109964 14 H 3.472489 2.983881 2.142574 1.109956 2.178435 15 C 3.022209 2.674494 2.069584 2.704326 3.085796 16 C 2.674741 3.022199 2.853390 3.085295 2.704725 17 C 3.280330 3.280374 3.629437 4.639254 4.639461 18 H 3.914628 3.383159 2.366864 2.738680 3.438570 19 H 3.383157 3.914369 3.627151 3.437608 2.738682 20 H 4.357931 4.357965 4.623758 5.612828 5.613081 21 H 2.918823 2.918976 3.661133 4.817487 4.817530 22 O 3.443278 2.938264 2.769192 3.865811 4.305491 23 O 2.938403 3.443362 3.734697 4.305065 3.865933 6 7 8 9 10 6 C 0.000000 7 H 2.171304 0.000000 8 H 3.389249 2.509318 0.000000 9 H 3.781050 4.287826 2.489471 0.000000 10 H 3.303615 4.941002 4.314234 2.505254 0.000000 11 H 2.162135 4.314215 4.941167 4.184236 2.312096 12 H 1.089626 2.489545 4.287850 4.857057 4.183730 13 H 2.142530 3.795841 4.485538 4.215752 2.893552 14 H 3.276742 4.486256 3.796117 2.591057 1.762683 15 C 2.853837 3.843615 3.344388 2.499797 2.743742 16 C 2.070165 3.344677 3.843661 3.632250 3.291206 17 C 3.629610 3.457032 3.457213 4.049389 4.968942 18 H 3.627866 4.822630 4.028772 2.458218 2.365400 19 H 2.367093 4.028928 4.822480 4.431641 3.473204 20 H 4.623964 4.451292 4.451462 4.927405 5.819013 21 H 3.661094 2.841519 2.841910 4.103098 5.351990 22 O 3.735008 3.982953 3.166304 2.909899 4.013489 23 O 2.769431 3.166491 3.983210 4.446218 4.635149 11 12 13 14 15 11 H 0.000000 12 H 2.505027 0.000000 13 H 1.762690 2.591408 0.000000 14 H 2.893260 4.216140 2.277040 0.000000 15 C 3.292445 3.632578 4.162475 3.750645 0.000000 16 C 2.744586 2.500257 3.751162 4.162148 1.429733 17 C 4.969649 4.049340 5.594866 5.594818 2.314921 18 H 3.474982 4.432212 4.497358 3.721028 1.076291 19 H 2.365808 2.458504 3.721404 4.496538 2.271860 20 H 5.819815 4.927386 6.601232 6.601093 3.081798 21 H 5.352425 4.102806 5.639562 5.639790 2.950673 22 O 4.636274 4.446349 5.325097 4.801712 1.414922 23 O 4.013931 2.909956 4.801916 5.324936 2.308418 16 17 18 19 20 16 C 0.000000 17 C 2.314881 0.000000 18 H 2.271808 3.233575 0.000000 19 H 1.076262 3.233661 2.799727 0.000000 20 H 3.081744 1.097274 3.826300 3.826474 0.000000 21 H 2.950642 1.097913 3.926453 3.926429 1.864684 22 O 2.308393 1.451821 2.062116 3.281364 2.072773 23 O 1.414869 1.451838 3.281254 2.062144 2.072782 21 22 23 21 H 0.000000 22 O 2.083377 0.000000 23 O 2.083375 2.326873 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9605118 1.0870198 0.9989552 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4146377980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000036 0.000000 -0.000186 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111953398263E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=8.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.67D-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 0.002602007 -0.008971766 0.006239854 2 6 0.002604584 0.008972843 0.006236750 3 6 0.021195458 0.005899135 -0.022579408 4 6 -0.001429046 -0.000199533 0.000267610 5 6 -0.001424506 0.000198199 0.000264000 6 6 0.021186852 -0.005907132 -0.022575143 7 1 -0.001691416 0.000392022 0.000634798 8 1 -0.001690558 -0.000392089 0.000634237 9 1 -0.000002495 0.000134709 0.000149602 10 1 -0.000493929 0.000084871 -0.000078008 11 1 -0.000491029 -0.000086308 -0.000078564 12 1 -0.000001561 -0.000134937 0.000149451 13 1 0.000189743 0.000129312 0.000380970 14 1 0.000189342 -0.000128247 0.000382673 15 6 -0.021889621 -0.013995595 0.018804295 16 6 -0.021885756 0.014006274 0.018797971 17 6 -0.001490440 -0.000001412 -0.000686376 18 1 0.002286489 0.001355213 -0.001989732 19 1 0.002287365 -0.001353310 -0.001989419 20 1 -0.000130637 -0.000000098 -0.000096319 21 1 -0.000019290 0.000000080 -0.000032331 22 8 0.000048837 0.000990914 -0.001417060 23 8 0.000049608 -0.000993146 -0.001419849 ------------------------------------------------------------------- Cartesian Forces: Max 0.022579408 RMS 0.007930602 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 = 0.000013075 at pt 13 Maximum DWI gradient std dev = 0.010866291 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 0.51569 # 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 -0.633776 0.687682 1.458755 2 6 0 -0.633710 -0.687238 1.458940 3 6 0 -0.991623 -1.346014 0.248227 4 6 0 -2.121087 -0.771804 -0.578065 5 6 0 -2.121493 0.771441 -0.577947 6 6 0 -0.992030 1.346086 0.247988 7 1 0 -0.209779 1.257943 2.279463 8 1 0 -0.209759 -1.257247 2.279841 9 1 0 -0.872646 -2.427823 0.187250 10 1 0 -2.066129 -1.155505 -1.614571 11 1 0 -2.067181 1.155343 -1.614407 12 1 0 -0.873002 2.427840 0.186509 13 1 0 -3.088731 1.139013 -0.178173 14 1 0 -3.088297 -1.139956 -0.178781 15 6 0 0.546865 -0.723119 -0.926403 16 6 0 0.546776 0.722534 -0.926892 17 6 0 2.363728 0.000312 0.322611 18 1 0 0.302815 -1.391770 -1.735873 19 1 0 0.302218 1.390724 -1.736548 20 1 0 3.409173 0.000319 -0.010850 21 1 0 2.199818 0.000672 1.408278 22 8 0 1.711507 -1.162938 -0.249470 23 8 0 1.711250 1.163056 -0.250252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374919 0.000000 3 C 2.393606 1.424048 0.000000 4 C 2.913903 2.523655 1.512669 0.000000 5 C 2.523583 2.913786 2.538264 1.543245 0.000000 6 C 1.424008 2.393575 2.692100 2.538226 1.512637 7 H 1.085603 2.153301 3.393787 3.992298 3.472193 8 H 2.153304 1.085598 2.178680 3.472241 3.992149 9 H 3.373448 2.168853 1.090039 2.210591 3.518584 10 H 3.859314 3.423093 2.158906 1.106612 2.188784 11 H 3.423110 3.859457 3.298942 2.188791 1.106608 12 H 2.168869 3.373433 3.776222 3.518524 2.210606 13 H 2.984968 3.470224 3.279487 2.178869 1.109269 14 H 3.470801 2.985311 2.149614 1.109261 2.178872 15 C 3.012184 2.661749 2.033396 2.691037 3.078192 16 C 2.661998 3.012175 2.833102 3.077697 2.691433 17 C 3.278465 3.278507 3.616146 4.639068 4.639273 18 H 3.925171 3.402980 2.369455 2.756842 3.449282 19 H 3.402986 3.924924 3.619819 3.448335 2.756853 20 H 4.356334 4.356366 4.609418 5.612636 5.612886 21 H 2.916125 2.916276 3.653023 4.817935 4.817977 22 O 3.441392 2.940238 2.754656 3.866489 4.305996 23 O 2.940380 3.441477 3.721483 4.305572 3.866609 6 7 8 9 10 6 C 0.000000 7 H 2.178664 0.000000 8 H 3.393776 2.515190 0.000000 9 H 3.776285 4.289710 2.487690 0.000000 10 H 3.298601 4.943103 4.315426 2.507938 0.000000 11 H 2.158900 4.315402 4.943256 4.184730 2.310849 12 H 1.090018 2.487766 4.289732 4.855663 4.184232 13 H 2.149569 3.787147 4.480220 4.215078 2.893746 14 H 3.279768 4.480932 3.787422 2.588763 1.762544 15 C 2.833549 3.843786 3.337330 2.482186 2.736470 16 C 2.033982 3.337626 3.843829 3.630540 3.290472 17 C 3.616322 3.468983 3.469156 4.048244 4.971139 18 H 3.620522 4.838042 4.050530 2.480629 2.383785 19 H 2.369694 4.050692 4.837897 4.434253 3.479544 20 H 4.609628 4.463627 4.463788 4.926366 5.821235 21 H 3.652985 2.854094 2.854478 4.102259 5.354686 22 O 3.721797 3.993433 3.177668 2.910069 4.016725 23 O 2.754898 3.177863 3.993685 4.445485 4.637422 11 12 13 14 15 11 H 0.000000 12 H 2.507710 0.000000 13 H 1.762555 2.589115 0.000000 14 H 2.893458 4.215464 2.278970 0.000000 15 C 3.291688 3.630859 4.152703 3.734581 0.000000 16 C 2.737292 2.482639 3.735096 4.152385 1.445654 17 C 4.971830 4.048190 5.592561 5.592512 2.320427 18 H 3.481296 4.434807 4.509310 3.739999 1.077913 19 H 2.384192 2.480906 3.740377 4.508500 2.276954 20 H 5.822021 4.926341 6.599043 6.598905 3.091020 21 H 5.355107 4.101962 5.637499 5.637726 2.950739 22 O 4.638530 4.445611 5.324128 4.800380 1.417063 23 O 4.017153 2.910120 4.800582 5.323967 2.317462 16 17 18 19 20 16 C 0.000000 17 C 2.320384 0.000000 18 H 2.276894 3.228407 0.000000 19 H 1.077881 3.228499 2.782494 0.000000 20 H 3.090962 1.097338 3.816159 3.816337 0.000000 21 H 2.950704 1.097970 3.927238 3.927220 1.864528 22 O 2.317435 1.451145 2.060623 3.273940 2.071757 23 O 1.417005 1.451163 3.273819 2.060650 2.071766 21 22 23 21 H 0.000000 22 O 2.083402 0.000000 23 O 2.083401 2.325995 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9635357 1.0897385 1.0011775 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5409294073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000018 0.000000 -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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173172146419E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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=7.96D-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=5.70D-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=9.70D-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 0.003400696 -0.010450313 0.007912343 2 6 0.003403517 0.010451260 0.007907375 3 6 0.030323074 0.008565168 -0.030985023 4 6 -0.001776948 -0.000215862 0.000296565 5 6 -0.001771437 0.000213987 0.000292801 6 6 0.030312113 -0.008576030 -0.030980785 7 1 -0.002462157 0.000604362 0.000907767 8 1 -0.002460777 -0.000604485 0.000906894 9 1 0.000030860 0.000206385 0.000164331 10 1 -0.000750499 0.000139363 -0.000124363 11 1 -0.000747740 -0.000140515 -0.000124616 12 1 0.000032351 -0.000206503 0.000163694 13 1 0.000340337 0.000226912 0.000613383 14 1 0.000339921 -0.000225871 0.000615338 15 6 -0.030717625 -0.018551195 0.026382790 16 6 -0.030713303 0.018565845 0.026375845 17 6 -0.002325346 -0.000001494 -0.001004736 18 1 0.003037613 0.001940442 -0.002582014 19 1 0.003038688 -0.001938864 -0.002582355 20 1 -0.000198681 -0.000000205 -0.000146589 21 1 -0.000031585 0.000000124 -0.000044941 22 8 -0.000153101 0.001447860 -0.001980522 23 8 -0.000149971 -0.001450373 -0.001983182 ------------------------------------------------------------------- Cartesian Forces: Max 0.030985023 RMS 0.010981313 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 = 0.000017663 at pt 28 Maximum DWI gradient std dev = 0.006649077 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.77351 # 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 -0.632405 0.683628 1.461897 2 6 0 -0.632337 -0.683184 1.462080 3 6 0 -0.978795 -1.342366 0.235360 4 6 0 -2.121758 -0.771878 -0.577960 5 6 0 -2.122162 0.771514 -0.577843 6 6 0 -0.979206 1.342434 0.235122 7 1 0 -0.222236 1.261129 2.284095 8 1 0 -0.222209 -1.260433 2.284469 9 1 0 -0.872301 -2.426808 0.187851 10 1 0 -2.070036 -1.154791 -1.615201 11 1 0 -2.071076 1.154624 -1.615038 12 1 0 -0.872650 2.426825 0.187106 13 1 0 -3.086801 1.140265 -0.174842 14 1 0 -3.086370 -1.141204 -0.175441 15 6 0 0.533999 -0.730633 -0.915294 16 6 0 0.533910 0.730054 -0.915786 17 6 0 2.362701 0.000312 0.322182 18 1 0 0.317295 -1.382348 -1.748597 19 1 0 0.316703 1.381309 -1.749275 20 1 0 3.408126 0.000318 -0.011611 21 1 0 2.199643 0.000673 1.408048 22 8 0 1.711407 -1.162470 -0.250091 23 8 0 1.711152 1.162587 -0.250874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366813 0.000000 3 C 2.393540 1.435059 0.000000 4 C 2.915080 2.527450 1.514368 0.000000 5 C 2.527378 2.914963 2.537139 1.543392 0.000000 6 C 1.435017 2.393506 2.684800 2.537093 1.514334 7 H 1.085244 2.150406 3.398217 3.991573 3.469889 8 H 2.150409 1.085239 2.185860 3.469938 3.991423 9 H 3.369801 2.172893 1.090694 2.210522 3.518196 10 H 3.862008 3.429147 2.156517 1.106873 2.188488 11 H 3.429161 3.862145 3.294239 2.188495 1.106868 12 H 2.172912 3.369787 3.770994 3.518138 2.210539 13 H 2.985213 3.468267 3.282593 2.179473 1.108565 14 H 3.468838 2.985554 2.156640 1.108557 2.179475 15 C 3.001944 2.648490 1.996689 2.677413 3.070098 16 C 2.648740 3.001937 2.812178 3.069609 2.677805 17 C 3.276665 3.276704 3.602210 4.638631 4.638835 18 H 3.934141 3.420392 2.370134 2.773454 3.458430 19 H 3.420408 3.933905 3.610470 3.457497 2.773475 20 H 4.354771 4.354800 4.594439 5.612188 5.612437 21 H 2.913730 2.913879 3.644368 4.818254 4.818294 22 O 3.439831 2.941833 2.739565 3.866939 4.306270 23 O 2.941980 3.439916 3.707699 4.305849 3.867058 6 7 8 9 10 6 C 0.000000 7 H 2.185842 0.000000 8 H 3.398203 2.521562 0.000000 9 H 3.771054 4.291585 2.485731 0.000000 10 H 3.293894 4.945254 4.316602 2.510696 0.000000 11 H 2.156512 4.316572 4.945398 4.184989 2.309416 12 H 1.090671 2.485809 4.291605 4.853633 4.184497 13 H 2.156595 3.777130 4.474086 4.214211 2.894085 14 H 3.282858 4.474794 3.777405 2.585897 1.762393 15 C 2.812623 3.843839 3.330319 2.464065 2.729611 16 C 1.997278 3.330621 3.843877 3.627841 3.289736 17 C 3.602390 3.481474 3.481639 4.046504 4.973617 18 H 3.611162 4.851976 4.070818 2.501174 2.401859 19 H 2.370384 4.070991 4.851836 4.434856 3.485155 20 H 4.594653 4.476544 4.476697 4.924711 5.823748 21 H 3.644333 2.867352 2.867729 4.101022 5.357732 22 O 3.708015 4.004361 3.189431 2.909621 4.020310 23 O 2.739811 3.189635 4.004607 4.444150 4.639936 11 12 13 14 15 11 H 0.000000 12 H 2.510467 0.000000 13 H 1.762404 2.586253 0.000000 14 H 2.893802 4.214597 2.281469 0.000000 15 C 3.290934 3.628152 4.142308 3.717932 0.000000 16 C 2.730415 2.464511 3.718443 4.141998 1.460688 17 C 4.974297 4.046444 5.589597 5.589549 2.325893 18 H 3.486887 4.435394 4.519752 3.757381 1.079855 19 H 2.402268 2.501447 3.757763 4.518952 2.281017 20 H 5.824522 4.924680 6.596227 6.596089 3.100249 21 H 5.358143 4.100720 5.634776 5.635002 2.950779 22 O 4.641032 4.444269 5.322692 4.798405 1.419601 23 O 4.020728 2.909666 4.798607 5.322533 2.326247 16 17 18 19 20 16 C 0.000000 17 C 2.325847 0.000000 18 H 2.280952 3.222353 0.000000 19 H 1.079822 3.222451 2.763657 0.000000 20 H 3.100188 1.097421 3.805538 3.805720 0.000000 21 H 2.950740 1.098041 3.926881 3.926870 1.864367 22 O 2.326219 1.450428 2.058498 3.265510 2.070701 23 O 1.419539 1.450446 3.265380 2.058526 2.070710 21 22 23 21 H 0.000000 22 O 2.083435 0.000000 23 O 2.083433 2.325057 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668448 1.0926545 1.0035040 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6904882564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000006 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250325056584E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=5.13D-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=6.13D-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=3.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.31D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003719102 -0.009910847 0.008217627 2 6 0.003722788 0.009911389 0.008211534 3 6 0.037036472 0.010699097 -0.036073260 4 6 -0.001672245 -0.000168584 0.000208428 5 6 -0.001666379 0.000166315 0.000204723 6 6 0.037027025 -0.010712756 -0.036071224 7 1 -0.003054990 0.000770286 0.001066511 8 1 -0.003053258 -0.000770475 0.001065416 9 1 0.000139152 0.000308467 0.000091815 10 1 -0.000992528 0.000178259 -0.000155686 11 1 -0.000989738 -0.000179312 -0.000155750 12 1 0.000140945 -0.000308611 0.000090947 13 1 0.000537128 0.000331089 0.000875401 14 1 0.000536665 -0.000330031 0.000877512 15 6 -0.036723890 -0.020573329 0.031566067 16 6 -0.036722406 0.020592150 0.031561259 17 6 -0.003114964 -0.000001518 -0.001266629 18 1 0.003346713 0.002416284 -0.002670825 19 1 0.003348366 -0.002414919 -0.002671625 20 1 -0.000264086 -0.000000293 -0.000189720 21 1 -0.000046005 0.000000124 -0.000055121 22 8 -0.000629527 0.001817076 -0.002362447 23 8 -0.000624341 -0.001819858 -0.002364952 ------------------------------------------------------------------- Cartesian Forces: Max 0.037036472 RMS 0.012955495 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 = 0.000015459 at pt 45 Maximum DWI gradient std dev = 0.004613672 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.03133 # 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 -0.631144 0.680449 1.464603 2 6 0 -0.631075 -0.680005 1.464783 3 6 0 -0.965480 -1.338476 0.222677 4 6 0 -2.122255 -0.771921 -0.577911 5 6 0 -2.122657 0.771556 -0.577795 6 6 0 -0.965894 1.338539 0.222439 7 1 0 -0.235369 1.264530 2.288637 8 1 0 -0.235334 -1.263835 2.289006 9 1 0 -0.871428 -2.425442 0.187959 10 1 0 -2.074449 -1.154038 -1.615862 11 1 0 -2.075478 1.153867 -1.615699 12 1 0 -0.871770 2.425457 0.187210 13 1 0 -3.084234 1.141790 -0.170788 14 1 0 -3.083805 -1.142724 -0.171379 15 6 0 0.520940 -0.737642 -0.904012 16 6 0 0.520852 0.737071 -0.904505 17 6 0 2.361530 0.000311 0.321719 18 1 0 0.330684 -1.372263 -1.759441 19 1 0 0.330099 1.371229 -1.760122 20 1 0 3.406941 0.000316 -0.012446 21 1 0 2.199426 0.000673 1.407810 22 8 0 1.711169 -1.161972 -0.250720 23 8 0 1.710915 1.162088 -0.251503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360454 0.000000 3 C 2.393788 1.445074 0.000000 4 C 2.916274 2.530744 1.516593 0.000000 5 C 2.530672 2.916157 2.536148 1.543477 0.000000 6 C 1.445030 2.393751 2.677015 2.536093 1.516557 7 H 1.084814 2.148612 3.402484 3.990560 3.467176 8 H 2.148615 1.084810 2.192807 3.467227 3.990408 9 H 3.366618 2.175913 1.091579 2.210262 3.517491 10 H 3.864937 3.434882 2.155007 1.107087 2.188109 11 H 3.434893 3.865069 3.289908 2.188116 1.107083 12 H 2.175934 3.366604 3.765267 3.517435 2.210281 13 H 2.984123 3.465836 3.285674 2.180238 1.107862 14 H 3.466402 2.984463 2.163538 1.107854 2.180240 15 C 2.991424 2.634702 1.959560 2.663457 3.061487 16 C 2.634952 2.991416 2.790631 3.061002 2.663844 17 C 3.274884 3.274921 3.587640 4.637888 4.638090 18 H 3.941218 3.435087 2.368538 2.788070 3.465707 19 H 3.435115 3.940994 3.598961 3.464788 2.788103 20 H 4.353204 4.353231 4.578834 5.611427 5.611674 21 H 2.911605 2.911753 3.635174 4.818393 4.818432 22 O 3.438499 2.943017 2.723914 3.867083 4.306242 23 O 2.943168 3.438584 3.693340 4.305825 3.867202 6 7 8 9 10 6 C 0.000000 7 H 2.192788 0.000000 8 H 3.402465 2.528365 0.000000 9 H 3.765324 4.293403 2.483616 0.000000 10 H 3.289557 4.947404 4.317684 2.513463 0.000000 11 H 2.155002 4.317649 4.947539 4.185017 2.307906 12 H 1.091555 2.483698 4.293423 4.850899 4.184531 13 H 2.163493 3.765617 4.466973 4.213117 2.894604 14 H 3.285925 4.467677 3.765892 2.582459 1.762231 15 C 2.791074 3.843658 3.323281 2.445354 2.723264 16 C 1.960148 3.323588 3.843691 3.624004 3.289059 17 C 3.587821 3.494409 3.494566 4.044031 4.976410 18 H 3.599640 4.864157 4.089261 2.519250 2.419277 19 H 2.368800 4.089448 4.864023 4.433215 3.489934 20 H 4.579050 4.489949 4.490093 4.922287 5.826587 21 H 3.635139 2.881218 2.881587 4.099294 5.361153 22 O 3.693656 4.015626 3.201478 2.908368 4.024249 23 O 2.724162 3.201691 4.015866 4.442071 4.642725 11 12 13 14 15 11 H 0.000000 12 H 2.513232 0.000000 13 H 1.762243 2.582820 0.000000 14 H 2.894325 4.213502 2.284514 0.000000 15 C 3.290242 3.624308 4.131242 3.700680 0.000000 16 C 2.724049 2.445789 3.701186 4.130938 1.474713 17 C 4.977080 4.043965 5.585864 5.585816 2.331258 18 H 3.491649 4.433737 4.528349 3.772713 1.081989 19 H 2.419691 2.519521 3.773101 4.527561 2.284006 20 H 5.827351 4.922249 6.592677 6.592540 3.109417 21 H 5.361554 4.098986 5.631268 5.631493 2.950753 22 O 4.643810 4.442184 5.320676 4.795668 1.422494 23 O 4.024658 2.908407 4.795871 5.320518 2.334691 16 17 18 19 20 16 C 0.000000 17 C 2.331209 0.000000 18 H 2.283937 3.215513 0.000000 19 H 1.081953 3.215616 2.743493 0.000000 20 H 3.109355 1.097520 3.794644 3.794829 0.000000 21 H 2.950710 1.098121 3.925382 3.925378 1.864194 22 O 2.334663 1.449675 2.055772 3.256187 2.069621 23 O 1.422428 1.449693 3.256048 2.055802 2.069630 21 22 23 21 H 0.000000 22 O 2.083473 0.000000 23 O 2.083470 2.324060 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9705239 1.0957989 1.0059619 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8680844835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337241814835E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-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=5.30D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.83D-07 Max=9.24D-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=1.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.41D-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 0.003713494 -0.008411450 0.007617675 2 6 0.003718180 0.008411354 0.007610955 3 6 0.041695987 0.012330354 -0.038683866 4 6 -0.001221504 -0.000089590 0.000059749 5 6 -0.001215353 0.000086944 0.000056073 6 6 0.041690897 -0.012346809 -0.038685670 7 1 -0.003492581 0.000889989 0.001129015 8 1 -0.003490582 -0.000890260 0.001127810 9 1 0.000302124 0.000422324 -0.000041633 10 1 -0.001211685 0.000196589 -0.000170790 11 1 -0.001208867 -0.000197627 -0.000170698 12 1 0.000304084 -0.000422526 -0.000042630 13 1 0.000758163 0.000427569 0.001148617 14 1 0.000757606 -0.000426464 0.001150839 15 6 -0.040428228 -0.020801195 0.034858582 16 6 -0.040431685 0.020824313 0.034857827 17 6 -0.003839610 -0.000001441 -0.001475333 18 1 0.003308458 0.002755452 -0.002431105 19 1 0.003310703 -0.002754284 -0.002432126 20 1 -0.000324762 -0.000000351 -0.000225615 21 1 -0.000062465 0.000000100 -0.000063436 22 8 -0.001319717 0.002103278 -0.002596055 23 8 -0.001312656 -0.002106271 -0.002598186 ------------------------------------------------------------------- Cartesian Forces: Max 0.041695987 RMS 0.014119592 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 = 0.000011434 at pt 45 Maximum DWI gradient std dev = 0.003376553 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.28915 # 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 -0.629992 0.678001 1.466868 2 6 0 -0.629922 -0.677557 1.467046 3 6 0 -0.951728 -1.334367 0.210192 4 6 0 -2.122540 -0.771934 -0.577915 5 6 0 -2.122940 0.771569 -0.577800 6 6 0 -0.952142 1.334423 0.209953 7 1 0 -0.249155 1.268109 2.293006 8 1 0 -0.249113 -1.267415 2.293371 9 1 0 -0.869926 -2.423718 0.187491 10 1 0 -2.079385 -1.153299 -1.616517 11 1 0 -2.080403 1.153124 -1.616354 12 1 0 -0.870260 2.423733 0.186738 13 1 0 -3.080966 1.143563 -0.165940 14 1 0 -3.080539 -1.144493 -0.166522 15 6 0 0.507754 -0.744127 -0.892580 16 6 0 0.507663 0.743564 -0.893072 17 6 0 2.360208 0.000311 0.321225 18 1 0 0.342689 -1.361684 -1.768314 19 1 0 0.342114 1.360653 -1.768999 20 1 0 3.405605 0.000315 -0.013357 21 1 0 2.199155 0.000673 1.407558 22 8 0 1.710761 -1.161443 -0.251354 23 8 0 1.710509 1.161559 -0.252138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355559 0.000000 3 C 2.394237 1.454180 0.000000 4 C 2.917388 2.533512 1.519291 0.000000 5 C 2.533439 2.917270 2.535278 1.543503 0.000000 6 C 1.454134 2.394196 2.668790 2.535214 1.519253 7 H 1.084328 2.147745 3.406552 3.989177 3.463979 8 H 2.147747 1.084324 2.199496 3.464031 3.989023 9 H 3.363783 2.178059 1.092654 2.209815 3.516472 10 H 3.868031 3.440296 2.154360 1.107247 2.187680 11 H 3.440304 3.868158 3.285999 2.187688 1.107243 12 H 2.178081 3.363770 3.759056 3.516417 2.209835 13 H 2.981624 3.462765 3.288657 2.181154 1.107168 14 H 3.463326 2.981962 2.170208 1.107161 2.181155 15 C 2.980589 2.620414 1.922128 2.649195 3.052371 16 C 2.620663 2.980578 2.768539 3.051889 2.649576 17 C 3.273081 3.273116 3.572480 4.636793 4.636993 18 H 3.946242 3.446963 2.364476 2.800395 3.470938 19 H 3.447004 3.946029 3.585297 3.470033 2.800440 20 H 4.351594 4.351618 4.562641 5.610302 5.610547 21 H 2.909702 2.909847 3.625476 4.818306 4.818343 22 O 3.437291 2.943780 2.707725 3.866854 4.305852 23 O 2.943935 3.437376 3.678437 4.305438 3.866973 6 7 8 9 10 6 C 0.000000 7 H 2.199477 0.000000 8 H 3.406529 2.535523 0.000000 9 H 3.759108 4.295129 2.481365 0.000000 10 H 3.285641 4.949478 4.318581 2.516189 0.000000 11 H 2.154354 4.318540 4.949604 4.184843 2.306423 12 H 1.092629 2.481451 4.295147 4.847451 4.184360 13 H 2.170165 3.752476 4.458746 4.211782 2.895326 14 H 3.288896 4.459446 3.752753 2.578479 1.762065 15 C 2.768979 3.843170 3.316166 2.426022 2.717498 16 C 1.922709 3.316476 3.843197 3.618984 3.288507 17 C 3.572660 3.507707 3.507854 4.040738 4.979523 18 H 3.585961 4.874464 4.105654 2.534467 2.435757 19 H 2.364749 4.105855 4.874335 4.429262 3.493832 20 H 4.562858 4.503763 4.503897 4.918988 5.829757 21 H 3.625440 2.895623 2.895985 4.097010 5.364941 22 O 3.678750 4.027128 3.213714 2.906177 4.028517 23 O 2.707973 3.213937 4.027362 4.439159 4.645794 11 12 13 14 15 11 H 0.000000 12 H 2.515956 0.000000 13 H 1.762077 2.578844 0.000000 14 H 2.895052 4.212168 2.288056 0.000000 15 C 3.289676 3.619280 4.119501 3.682838 0.000000 16 C 2.718265 2.426444 3.683338 4.119202 1.487691 17 C 4.980183 4.040666 5.581284 5.581237 2.336471 18 H 3.495529 4.429769 4.534895 3.785683 1.084220 19 H 2.436177 2.534738 3.786079 4.534120 2.285968 20 H 5.830511 4.918944 6.588315 6.588179 3.118456 21 H 5.365333 4.096697 5.626879 5.627104 2.950627 22 O 4.646867 4.439266 5.317988 4.792081 1.425675 23 O 4.028917 2.906211 4.792284 5.317833 2.342739 16 17 18 19 20 16 C 0.000000 17 C 2.336422 0.000000 18 H 2.285898 3.208050 0.000000 19 H 1.084184 3.208157 2.722337 0.000000 20 H 3.118395 1.097634 3.783698 3.783884 0.000000 21 H 2.950581 1.098206 3.922836 3.922838 1.864006 22 O 2.342712 1.448896 2.052531 3.246138 2.068531 23 O 1.425607 1.448914 3.245994 2.052563 2.068539 21 22 23 21 H 0.000000 22 O 2.083514 0.000000 23 O 2.083511 2.323003 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9746168 1.0991895 1.0085693 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0765857338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429531780539E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=6.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.06D-08 Max=8.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.43D-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 0.003524832 -0.006711647 0.006549761 2 6 0.003530413 0.006710800 0.006542921 3 6 0.044684915 0.013470326 -0.039613352 4 6 -0.000536801 -0.000002280 -0.000096525 5 6 -0.000530232 -0.000000741 -0.000100237 6 6 0.044686372 -0.013489662 -0.039620262 7 1 -0.003808116 0.000968980 0.001119643 8 1 -0.003805916 -0.000969323 0.001118396 9 1 0.000494122 0.000529451 -0.000205703 10 1 -0.001400304 0.000193862 -0.000169284 11 1 -0.001397495 -0.000194943 -0.000169076 12 1 0.000496157 -0.000529776 -0.000206773 13 1 0.000984615 0.000506992 0.001415417 14 1 0.000983909 -0.000505814 0.001417688 15 6 -0.042359235 -0.019965378 0.036725277 16 6 -0.042368815 0.019992873 0.036729834 17 6 -0.004489641 -0.000001345 -0.001634444 18 1 0.003034434 0.002961668 -0.002020364 19 1 0.003037096 -0.002960617 -0.002021319 20 1 -0.000380341 -0.000000385 -0.000255436 21 1 -0.000080949 0.000000058 -0.000070172 22 8 -0.002153733 0.002318829 -0.002717144 23 8 -0.002145286 -0.002321929 -0.002718844 ------------------------------------------------------------------- Cartesian Forces: Max 0.044686372 RMS 0.014709678 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 = 0.000008364 at pt 45 Maximum DWI gradient std dev = 0.002544491 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54697 # 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 -0.628944 0.676133 1.468708 2 6 0 -0.628872 -0.675690 1.468884 3 6 0 -0.937595 -1.330073 0.197913 4 6 0 -2.122581 -0.771921 -0.577965 5 6 0 -2.122979 0.771554 -0.577851 6 6 0 -0.938007 1.330123 0.197670 7 1 0 -0.263595 1.271830 2.297136 8 1 0 -0.263544 -1.271137 2.297496 9 1 0 -0.867730 -2.421662 0.186413 10 1 0 -2.084838 -1.152623 -1.617127 11 1 0 -2.085846 1.152443 -1.616963 12 1 0 -0.868056 2.421675 0.185656 13 1 0 -3.076954 1.145549 -0.160252 14 1 0 -3.076530 -1.146475 -0.160825 15 6 0 0.494504 -0.750097 -0.881024 16 6 0 0.494410 0.749543 -0.881515 17 6 0 2.358728 0.000311 0.320700 18 1 0 0.353120 -1.350774 -1.775260 19 1 0 0.352554 1.349747 -1.775949 20 1 0 3.404105 0.000313 -0.014346 21 1 0 2.198819 0.000673 1.407290 22 8 0 1.710158 -1.160885 -0.251990 23 8 0 1.709908 1.161000 -0.252774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351823 0.000000 3 C 2.394797 1.462497 0.000000 4 C 2.918336 2.535748 1.522404 0.000000 5 C 2.535675 2.918218 2.534518 1.543475 0.000000 6 C 1.462450 2.394752 2.660197 2.534446 1.522363 7 H 1.083802 2.147617 3.410412 3.987349 3.460222 8 H 2.147619 1.083798 2.205917 3.460276 3.987193 9 H 3.361195 2.179496 1.093883 2.209201 3.515164 10 H 3.871222 3.445398 2.154536 1.107347 2.187237 11 H 3.445403 3.871343 3.282551 2.187246 1.107343 12 H 2.179521 3.361183 3.752412 3.515111 2.209224 13 H 2.977686 3.458917 3.291481 2.182202 1.106495 14 H 3.459474 2.978024 2.176568 1.106487 2.182202 15 C 2.969430 2.605683 1.884512 2.634665 3.042787 16 C 2.605928 2.969415 2.746016 3.042308 2.635037 17 C 3.271214 3.271247 3.556788 4.635307 4.635505 18 H 3.949194 3.456085 2.357920 2.810282 3.474065 19 H 3.456139 3.948992 3.569601 3.473174 2.810340 20 H 4.349905 4.349926 4.545915 5.608768 5.609011 21 H 2.907965 2.908108 3.615324 4.817949 4.817984 22 O 3.436108 2.944127 2.691028 3.866192 4.305049 23 O 2.944287 3.436194 3.663036 4.304638 3.866311 6 7 8 9 10 6 C 0.000000 7 H 2.205898 0.000000 8 H 3.410385 2.542967 0.000000 9 H 3.752460 4.296744 2.478995 0.000000 10 H 3.282185 4.951399 4.319194 2.518843 0.000000 11 H 2.154529 4.319146 4.951516 4.184519 2.305066 12 H 1.093856 2.479085 4.296762 4.843337 4.184040 13 H 2.176527 3.737605 4.449289 4.210207 2.896269 14 H 3.291707 4.449986 3.737884 2.574000 1.761904 15 C 2.746450 3.842344 3.308944 2.406083 2.712358 16 C 1.885082 3.309256 3.842363 3.612815 3.288142 17 C 3.556965 3.521311 3.521450 4.036584 4.982942 18 H 3.570248 4.882909 4.119947 2.546653 2.451104 19 H 2.358200 4.120162 4.882783 4.423063 3.496851 20 H 4.546129 4.517934 4.518059 4.914758 5.833238 21 H 3.615286 2.910523 2.910876 4.094138 5.369069 22 O 3.663345 4.038792 3.226071 2.902974 4.033071 23 O 2.691274 3.226304 4.039020 4.435377 4.649130 11 12 13 14 15 11 H 0.000000 12 H 2.518610 0.000000 13 H 1.761916 2.574370 0.000000 14 H 2.896000 4.210593 2.292024 0.000000 15 C 3.289297 3.613103 4.107104 3.664436 0.000000 16 C 2.713104 2.406490 3.664926 4.106810 1.499640 17 C 4.983591 4.036505 5.575798 5.575752 2.341491 18 H 3.498529 4.423554 4.539305 3.796135 1.086490 19 H 2.451531 2.546923 3.796538 4.538543 2.287004 20 H 5.833982 4.914708 6.583083 6.582949 3.127303 21 H 5.369453 4.093819 5.621539 5.621765 2.950377 22 O 4.650192 4.435477 5.314555 4.787578 1.429071 23 O 4.033464 2.903002 4.787781 5.314404 2.350361 16 17 18 19 20 16 C 0.000000 17 C 2.341442 0.000000 18 H 2.286935 3.200147 0.000000 19 H 1.086454 3.200258 2.700521 0.000000 20 H 3.127244 1.097757 3.772899 3.773086 0.000000 21 H 2.950329 1.098293 3.919393 3.919401 1.863804 22 O 2.350336 1.448100 2.048893 3.235554 2.067442 23 O 1.429002 1.448116 3.235405 2.048926 2.067449 21 22 23 21 H 0.000000 22 O 2.083559 0.000000 23 O 2.083556 2.321886 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9791335 1.1028345 1.0113371 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3172963684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000096 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524066733188E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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=4.57D-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=1.62D-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 0.003236993 -0.005167650 0.005288314 2 6 0.003243226 0.005166025 0.005281808 3 6 0.046265766 0.014129811 -0.039356227 4 6 0.000293618 0.000079982 -0.000227896 5 6 0.000300858 -0.000083395 -0.000231730 6 6 0.046275457 -0.014152188 -0.039369204 7 1 -0.004026836 0.001013182 0.001058360 8 1 -0.004024476 -0.001013586 0.001057149 9 1 0.000694548 0.000617373 -0.000376255 10 1 -0.001553333 0.000172405 -0.000151879 11 1 -0.001550586 -0.000173571 -0.000151593 12 1 0.000696622 -0.000617871 -0.000377383 13 1 0.001203303 0.000564564 0.001662684 14 1 0.001202382 -0.000563290 0.001664937 15 6 -0.042876049 -0.018532303 0.037461614 16 6 -0.042892510 0.018564152 0.037472283 17 6 -0.005061721 -0.000001219 -0.001748433 18 1 0.002617185 0.003050951 -0.001547018 19 1 0.002620021 -0.003049924 -0.001547647 20 1 -0.000430852 -0.000000396 -0.000280322 21 1 -0.000101371 0.000000004 -0.000075619 22 8 -0.003070814 0.002471965 -0.002752378 23 8 -0.003061431 -0.002475022 -0.002753563 ------------------------------------------------------------------- Cartesian Forces: Max 0.046275457 RMS 0.014866550 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 = 0.000006539 at pt 45 Maximum DWI gradient std dev = 0.002018161 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80480 # 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 -0.627994 0.674709 1.470148 2 6 0 -0.627919 -0.674266 1.470322 3 6 0 -0.923139 -1.325638 0.185839 4 6 0 -2.122350 -0.771884 -0.578049 5 6 0 -2.122745 0.771516 -0.577937 6 6 0 -0.923547 1.325681 0.185591 7 1 0 -0.278717 1.275668 2.300978 8 1 0 -0.278657 -1.274977 2.301334 9 1 0 -0.864798 -2.419315 0.184720 10 1 0 -2.090798 -1.152055 -1.617651 11 1 0 -2.091796 1.151871 -1.617486 12 1 0 -0.865117 2.419326 0.183958 13 1 0 -3.072161 1.147710 -0.153687 14 1 0 -3.071741 -1.148631 -0.154252 15 6 0 0.481257 -0.755577 -0.869375 16 6 0 0.481157 0.755033 -0.869861 17 6 0 2.357079 0.000310 0.320145 18 1 0 0.361882 -1.339666 -1.780415 19 1 0 0.361327 1.338644 -1.781106 20 1 0 3.402426 0.000312 -0.015422 21 1 0 2.198403 0.000673 1.407004 22 8 0 1.709335 -1.160298 -0.252628 23 8 0 1.709088 1.160412 -0.253412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348976 0.000000 3 C 2.395402 1.470149 0.000000 4 C 2.919049 2.537455 1.525869 0.000000 5 C 2.537381 2.918931 2.533864 1.543400 0.000000 6 C 1.470103 2.395354 2.651319 2.533783 1.525828 7 H 1.083247 2.148063 3.414072 3.985003 3.455830 8 H 2.148065 1.083244 2.212068 3.455887 3.984846 9 H 3.358778 2.180385 1.095232 2.208457 3.513613 10 H 3.874451 3.450199 2.155490 1.107383 2.186813 11 H 3.450200 3.874567 3.279602 2.186823 1.107379 12 H 2.180412 3.358765 3.745414 3.513561 2.208481 13 H 2.972292 3.454174 3.294089 2.183361 1.105848 14 H 3.454728 2.972630 2.182541 1.105841 2.183361 15 C 2.957959 2.590573 1.846828 2.619906 3.032784 16 C 2.590812 2.957939 2.723186 3.032306 2.620266 17 C 3.269248 3.269278 3.540623 4.633392 4.633588 18 H 3.950155 3.462623 2.348964 2.817707 3.475114 19 H 3.462689 3.949962 3.552059 3.474237 2.817776 20 H 4.348105 4.348123 4.528704 5.606781 5.607022 21 H 2.906343 2.906484 3.604770 4.817280 4.817313 22 O 3.434867 2.944069 2.673857 3.865046 4.303786 23 O 2.944234 3.434953 3.647191 4.303379 3.865165 6 7 8 9 10 6 C 0.000000 7 H 2.212051 0.000000 8 H 3.414041 2.550645 0.000000 9 H 3.745457 4.298248 2.476515 0.000000 10 H 3.279228 4.953093 4.319423 2.521422 0.000000 11 H 2.155482 4.319368 4.953202 4.184117 2.303926 12 H 1.095205 2.476609 4.298265 4.838641 4.183641 13 H 2.182504 3.720899 4.438491 4.208401 2.897444 14 H 3.294306 4.439185 3.721181 2.569073 1.761759 15 C 2.723612 3.841179 3.301612 2.385583 2.707874 16 C 1.847379 3.301922 3.841189 3.605582 3.288028 17 C 3.540794 3.535202 3.535332 4.031553 4.986643 18 H 3.552687 4.889592 4.132209 2.555805 2.465224 19 H 2.349248 4.132437 4.889469 4.414760 3.499030 20 H 4.528913 4.532445 4.532559 4.909568 5.837003 21 H 3.604728 2.925905 2.926249 4.090662 5.373506 22 O 3.647492 4.050578 3.238516 2.898717 4.037867 23 O 2.674098 3.238759 4.050799 4.430721 4.652718 11 12 13 14 15 11 H 0.000000 12 H 2.521187 0.000000 13 H 1.761771 2.569446 0.000000 14 H 2.897180 4.208787 2.296341 0.000000 15 C 3.289169 3.605862 4.094080 3.645502 0.000000 16 C 2.708599 2.385971 3.645979 4.093789 1.510610 17 C 4.987283 4.031467 5.569352 5.569309 2.346280 18 H 3.500691 4.415236 4.541578 3.804033 1.088764 19 H 2.465658 2.556074 3.804443 4.540830 2.287225 20 H 5.837737 4.909511 6.576923 6.576791 3.135894 21 H 5.373881 4.090338 5.615184 5.615410 2.949983 22 O 4.653768 4.430814 5.310310 4.782102 1.432603 23 O 4.038253 2.898738 4.782305 5.310163 2.357539 16 17 18 19 20 16 C 0.000000 17 C 2.346232 0.000000 18 H 2.287160 3.191975 0.000000 19 H 1.088728 3.192087 2.678310 0.000000 20 H 3.135839 1.097887 3.762400 3.762586 0.000000 21 H 2.949933 1.098381 3.915221 3.915234 1.863590 22 O 2.357518 1.447291 2.044979 3.224605 2.066359 23 O 1.432534 1.447307 3.224452 2.045012 2.066366 21 22 23 21 H 0.000000 22 O 2.083607 0.000000 23 O 2.083603 2.320710 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840604 1.1067384 1.0142730 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5905771340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618418491563E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.07D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.82D-09 Max=5.58D-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 0.002892045 -0.003891623 0.003987137 2 6 0.002898601 0.003889222 0.003981417 3 6 0.046589287 0.014315653 -0.038173950 4 6 0.001202643 0.000150203 -0.000316548 5 6 0.001210869 -0.000154034 -0.000320609 6 6 0.046608461 -0.014341207 -0.038193681 7 1 -0.004164498 0.001027659 0.000960438 8 1 -0.004162015 -0.001028100 0.000959338 9 1 0.000887677 0.000678050 -0.000535837 10 1 -0.001667445 0.000135643 -0.000120005 11 1 -0.001664819 -0.000136922 -0.000119676 12 1 0.000889783 -0.000678774 -0.000537026 13 1 0.001404746 0.000598181 0.001880759 14 1 0.001403537 -0.000596789 0.001882917 15 6 -0.042191069 -0.016759405 0.037225204 16 6 -0.042214796 0.016795453 0.037242476 17 6 -0.005554579 -0.000001060 -0.001821708 18 1 0.002127513 0.003042371 -0.001080043 19 1 0.002130269 -0.003041247 -0.001080143 20 1 -0.000476220 -0.000000382 -0.000301000 21 1 -0.000123512 -0.000000059 -0.000079977 22 8 -0.004018171 0.002565973 -0.002719440 23 8 -0.004008307 -0.002568805 -0.002720044 ------------------------------------------------------------------- Cartesian Forces: Max 0.046608461 RMS 0.014661885 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= -0.0010664853 Current lowest Hessian eigenvalue = 0.0005781912 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005585 at pt 67 Maximum DWI gradient std dev = 0.001686328 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06263 # 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 -0.627137 0.673618 1.471212 2 6 0 -0.627060 -0.673176 1.471385 3 6 0 -0.908411 -1.321109 0.173973 4 6 0 -2.121818 -0.771826 -0.578155 5 6 0 -2.122210 0.771457 -0.578044 6 6 0 -0.908811 1.321143 0.173718 7 1 0 -0.294592 1.279610 2.304500 8 1 0 -0.294523 -1.278920 2.304852 9 1 0 -0.861096 -2.416731 0.182422 10 1 0 -2.097261 -1.151636 -1.618048 11 1 0 -2.098249 1.151447 -1.617881 12 1 0 -0.861407 2.416739 0.181655 13 1 0 -3.066537 1.150007 -0.146199 14 1 0 -3.066123 -1.150922 -0.146756 15 6 0 0.468074 -0.760594 -0.857660 16 6 0 0.467965 0.760062 -0.858139 17 6 0 2.355246 0.000310 0.319559 18 1 0 0.368957 -1.328447 -1.783967 19 1 0 0.368412 1.327429 -1.784657 20 1 0 3.400545 0.000311 -0.016595 21 1 0 2.197889 0.000673 1.406697 22 8 0 1.708267 -1.159680 -0.253266 23 8 0 1.708022 1.159794 -0.254050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346795 0.000000 3 C 2.396013 1.477245 0.000000 4 C 2.919467 2.538631 1.529629 0.000000 5 C 2.538557 2.919349 2.533312 1.543283 0.000000 6 C 1.477200 2.395962 2.642252 2.533223 1.529588 7 H 1.082673 2.148951 3.417551 3.982065 3.450720 8 H 2.148952 1.082670 2.217945 3.450780 3.981906 9 H 3.356483 2.180868 1.096676 2.207625 3.511874 10 H 3.877673 3.454708 2.157180 1.107355 2.186439 11 H 3.454705 3.877784 3.277192 2.186450 1.107351 12 H 2.180896 3.356471 3.738151 3.511822 2.207650 13 H 2.965407 3.448423 3.296428 2.184611 1.105235 14 H 3.448974 2.965746 2.188048 1.105229 2.184610 15 C 2.946200 2.575153 1.809186 2.604955 3.022406 16 C 2.575383 2.946173 2.700174 3.021927 2.605300 17 C 3.267148 3.267175 3.524031 4.631002 4.631195 18 H 3.949261 3.466806 2.337788 2.822724 3.474156 19 H 3.466882 3.949076 3.532883 3.473293 2.822803 20 H 4.346163 4.346179 4.511049 5.604287 5.604526 21 H 2.904787 2.904926 3.593858 4.816250 4.816281 22 O 3.433500 2.943614 2.656237 3.863358 4.302014 23 O 2.943784 3.433586 3.630951 4.301613 3.863477 6 7 8 9 10 6 C 0.000000 7 H 2.217932 0.000000 8 H 3.417515 2.558530 0.000000 9 H 3.738189 4.299661 2.473930 0.000000 10 H 3.276809 4.954488 4.319167 2.523937 0.000000 11 H 2.157171 4.319106 4.954588 4.183723 2.303084 12 H 1.096650 2.474027 4.299676 4.833470 4.183248 13 H 2.188017 3.702216 4.426217 4.206374 2.898862 14 H 3.296635 4.426909 3.702503 2.563742 1.761645 15 C 2.700589 3.839706 3.294192 2.364584 2.704080 16 C 1.809711 3.294497 3.839707 3.597386 3.288227 17 C 3.524193 3.549400 3.549520 4.025637 4.990603 18 H 3.533490 4.894673 4.142596 2.562046 2.478109 19 H 2.338070 4.142833 4.894551 4.404524 3.500438 20 H 4.511248 4.547321 4.547425 4.903395 5.841018 21 H 3.593809 2.941801 2.942136 4.086574 5.378216 22 O 3.631239 4.062480 3.251054 2.893377 4.042862 23 O 2.656470 3.251307 4.062695 4.425202 4.656541 11 12 13 14 15 11 H 0.000000 12 H 2.523702 0.000000 13 H 1.761656 2.564117 0.000000 14 H 2.898602 4.206760 2.300929 0.000000 15 C 3.289354 3.597657 4.080447 3.626057 0.000000 16 C 2.704782 2.364948 3.626517 4.080159 1.520656 17 C 4.991233 4.025543 5.561876 5.561836 2.350795 18 H 3.502080 4.404984 4.541767 3.809429 1.091021 19 H 2.478548 2.562310 3.809843 4.541032 2.286722 20 H 5.841743 4.903331 6.569760 6.569632 3.144161 21 H 5.378583 4.086244 5.607730 5.607960 2.949423 22 O 4.657580 4.425286 5.305174 4.775586 1.436189 23 O 4.043241 2.893391 4.775787 5.305033 2.364255 16 17 18 19 20 16 C 0.000000 17 C 2.350750 0.000000 18 H 2.286663 3.183671 0.000000 19 H 1.090987 3.183784 2.655877 0.000000 20 H 3.144112 1.098021 3.752295 3.752481 0.000000 21 H 2.949371 1.098467 3.910484 3.910500 1.863368 22 O 2.364240 1.446474 2.040901 3.213423 2.065283 23 O 1.436123 1.446489 3.213267 2.040935 2.065289 21 22 23 21 H 0.000000 22 O 2.083657 0.000000 23 O 2.083654 2.319475 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893704 1.1109074 1.0173847 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8964631898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710489025381E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-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 0.002507334 -0.002883172 0.002731563 2 6 0.002513842 0.002880008 0.002727076 3 6 0.045721723 0.014025255 -0.036183969 4 6 0.002137491 0.000204522 -0.000352093 5 6 0.002147058 -0.000208810 -0.000356496 6 6 0.045751126 -0.014054008 -0.036210783 7 1 -0.004229250 0.001016045 0.000837632 8 1 -0.004226682 -0.001016493 0.000836716 9 1 0.001061168 0.000706040 -0.000672038 10 1 -0.001740002 0.000087190 -0.000075402 11 1 -0.001737552 -0.000088599 -0.000075066 12 1 0.001063316 -0.000707028 -0.000673303 13 1 0.001580978 0.000606895 0.002061689 14 1 0.001579404 -0.000605365 0.002063672 15 6 -0.040412241 -0.014775650 0.036078120 16 6 -0.040443210 0.014815542 0.036102148 17 6 -0.005965590 -0.000000856 -0.001857438 18 1 0.001618179 0.002953788 -0.000661607 19 1 0.001620625 -0.002952439 -0.000661043 20 1 -0.000516044 -0.000000344 -0.000317686 21 1 -0.000147098 -0.000000126 -0.000083357 22 8 -0.004947242 0.002600219 -0.002629191 23 8 -0.004937334 -0.002602611 -0.002629145 ------------------------------------------------------------------- Cartesian Forces: Max 0.045751126 RMS 0.014124964 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 = 0.000005273 at pt 29 Maximum DWI gradient std dev = 0.001487671 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.32046 # 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 -0.626373 0.672775 1.471922 2 6 0 -0.626295 -0.672335 1.472093 3 6 0 -0.893451 -1.316536 0.162324 4 6 0 -2.120948 -0.771750 -0.578269 5 6 0 -2.121337 0.771380 -0.578159 6 6 0 -0.893840 1.316560 0.162059 7 1 0 -0.311352 1.283654 2.307681 8 1 0 -0.311273 -1.282967 2.308029 9 1 0 -0.856582 -2.413974 0.179533 10 1 0 -2.104238 -1.151409 -1.618269 11 1 0 -2.105217 1.151214 -1.618101 12 1 0 -0.856884 2.413977 0.178762 13 1 0 -3.060013 1.152401 -0.137710 14 1 0 -3.059605 -1.153310 -0.138260 15 6 0 0.455018 -0.765167 -0.845912 16 6 0 0.454897 0.764649 -0.846382 17 6 0 2.353201 0.000310 0.318940 18 1 0 0.374381 -1.317149 -1.786131 19 1 0 0.373845 1.316137 -1.786818 20 1 0 3.398427 0.000309 -0.017883 21 1 0 2.197255 0.000672 1.406364 22 8 0 1.706922 -1.159033 -0.253906 23 8 0 1.706679 1.159146 -0.254690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345110 0.000000 3 C 2.396610 1.483868 0.000000 4 C 2.919536 2.539263 1.533630 0.000000 5 C 2.539187 2.919418 2.532867 1.543130 0.000000 6 C 1.483825 2.396554 2.633096 2.532770 1.533589 7 H 1.082083 2.150183 3.420875 3.978446 3.444785 8 H 2.150184 1.082081 2.223535 3.444849 3.978286 9 H 3.354294 2.181067 1.098192 2.206759 3.510011 10 H 3.880853 3.458926 2.159580 1.107259 2.186147 11 H 3.458920 3.880959 3.275376 2.186159 1.107255 12 H 2.181096 3.354280 3.730728 3.509959 2.206784 13 H 2.956951 3.441528 3.298434 2.185931 1.104665 14 H 3.442077 2.957292 2.192993 1.104659 2.185930 15 C 2.934185 2.559493 1.771699 2.589842 3.011690 16 C 2.559711 2.934148 2.677100 3.011211 2.590168 17 C 3.264880 3.264905 3.507044 4.628074 4.628264 18 H 3.946672 3.468886 2.324624 2.825431 3.471276 19 H 3.468968 3.946493 3.512288 3.470426 2.825517 20 H 4.344047 4.344060 4.492969 5.601215 5.601450 21 H 2.903256 2.903393 3.582615 4.814798 4.814827 22 O 3.431948 2.942762 2.638179 3.861060 4.299674 23 O 2.942937 3.432035 3.614357 4.299278 3.861178 6 7 8 9 10 6 C 0.000000 7 H 2.223526 0.000000 8 H 3.420835 2.566621 0.000000 9 H 3.730761 4.301017 2.471242 0.000000 10 H 3.274982 4.955508 4.318316 2.526422 0.000000 11 H 2.159571 4.318247 4.955600 4.183437 2.302624 12 H 1.098166 2.471342 4.301031 4.827951 4.182964 13 H 2.192970 3.681345 4.412282 4.204139 2.900535 14 H 3.298635 4.412972 3.681640 2.558042 1.761578 15 C 2.677501 3.837986 3.286740 2.343159 2.701021 16 C 1.772188 3.287037 3.837976 3.588332 3.288809 17 C 3.507192 3.563974 3.564084 4.018819 4.994797 18 H 3.512870 4.898337 4.151318 2.565567 2.489820 19 H 2.324897 4.151563 4.898215 4.392518 3.501155 20 H 4.493155 4.562640 4.562733 4.896206 5.845255 21 H 3.582558 2.958297 2.958621 4.081856 5.383172 22 O 3.614629 4.074540 3.263737 2.886918 4.048022 23 O 2.638400 3.264000 4.074748 4.418828 4.660590 11 12 13 14 15 11 H 0.000000 12 H 2.526187 0.000000 13 H 1.761588 2.558418 0.000000 14 H 2.900279 4.204524 2.305712 0.000000 15 C 3.289924 3.588593 4.066210 3.606106 0.000000 16 C 2.701698 2.343495 3.606544 4.065924 1.529817 17 C 4.995418 4.018717 5.553263 5.553228 2.354980 18 H 3.502779 4.392962 4.539938 3.812425 1.093252 19 H 2.490264 2.565823 3.812839 4.539217 2.285546 20 H 5.845971 4.896134 6.561487 6.561364 3.152021 21 H 5.383530 4.081520 5.599063 5.599296 2.948668 22 O 4.661617 4.418902 5.299046 4.767933 1.439744 23 O 4.048395 2.886925 4.768131 5.298912 2.370481 16 17 18 19 20 16 C 0.000000 17 C 2.354941 0.000000 18 H 2.285497 3.175334 0.000000 19 H 1.093220 3.175448 2.633286 0.000000 20 H 3.151982 1.098156 3.742626 3.742810 0.000000 21 H 2.948615 1.098549 3.905323 3.905341 1.863141 22 O 2.370474 1.445650 2.036757 3.202090 2.064212 23 O 1.439681 1.445664 3.201931 2.036789 2.064217 21 22 23 21 H 0.000000 22 O 2.083708 0.000000 23 O 2.083705 2.318179 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9950298 1.1153540 1.0206841 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2351355408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798284458730E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 0.002085767 -0.002101020 0.001572174 2 6 0.002091827 0.002097113 0.001569343 3 6 0.043667919 0.013244897 -0.033419877 4 6 0.003053133 0.000240042 -0.000326406 5 6 0.003064402 -0.000244838 -0.000331278 6 6 0.043707590 -0.013276641 -0.033453558 7 1 -0.004223198 0.000980044 0.000699283 8 1 -0.004220589 -0.000980464 0.000698636 9 1 0.001204642 0.000697438 -0.000775762 10 1 -0.001768042 0.000030539 -0.000019750 11 1 -0.001765816 -0.000032089 -0.000019436 12 1 0.001206850 -0.000698706 -0.000777117 13 1 0.001724128 0.000589864 0.002197588 14 1 0.001722112 -0.000588178 0.002199319 15 6 -0.037576097 -0.012636772 0.034017551 16 6 -0.037613705 0.012679857 0.034048015 17 6 -0.006287939 -0.000000587 -0.001856648 18 1 0.001128085 0.002799568 -0.000316740 19 1 0.001130049 -0.002797880 -0.000315450 20 1 -0.000549410 -0.000000285 -0.000329997 21 1 -0.000171886 -0.000000197 -0.000085739 22 8 -0.005809693 0.002570584 -0.002487465 23 8 -0.005800127 -0.002572291 -0.002486688 ------------------------------------------------------------------- Cartesian Forces: Max 0.043707590 RMS 0.013259498 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 = 0.000005379 at pt 29 Maximum DWI gradient std dev = 0.001401700 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57830 # 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 -0.625711 0.672118 1.472290 2 6 0 -0.625630 -0.671678 1.472461 3 6 0 -0.878291 -1.311981 0.150910 4 6 0 -2.119691 -0.771660 -0.578369 5 6 0 -2.120075 0.771287 -0.578261 6 6 0 -0.878663 1.311994 0.150632 7 1 0 -0.329216 1.287815 2.310511 8 1 0 -0.329125 -1.287128 2.310858 9 1 0 -0.851188 -2.411116 0.176061 10 1 0 -2.111771 -1.151421 -1.618257 11 1 0 -2.112741 1.151219 -1.618087 12 1 0 -0.851480 2.411112 0.175284 13 1 0 -3.052473 1.154854 -0.128094 14 1 0 -3.052075 -1.155755 -0.128637 15 6 0 0.442163 -0.769302 -0.834170 16 6 0 0.442027 0.768801 -0.834628 17 6 0 2.350901 0.000309 0.318279 18 1 0 0.378220 -1.305746 -1.787140 19 1 0 0.377690 1.304743 -1.787821 20 1 0 3.396020 0.000308 -0.019312 21 1 0 2.196462 0.000671 1.405998 22 8 0 1.705254 -1.158353 -0.254550 23 8 0 1.705014 1.158466 -0.255334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343796 0.000000 3 C 2.397184 1.490074 0.000000 4 C 2.919190 2.539314 1.537813 0.000000 5 C 2.539236 2.919071 2.532534 1.542947 0.000000 6 C 1.490036 2.397126 2.623975 2.532430 1.537775 7 H 1.081484 2.151698 3.424077 3.974024 3.437875 8 H 2.151698 1.081482 2.228806 3.437945 3.973863 9 H 3.352220 2.181094 1.099756 2.205920 3.508100 10 H 3.883961 3.462846 2.162685 1.107090 2.185971 11 H 3.462836 3.884063 3.274229 2.185984 1.107087 12 H 2.181123 3.352205 3.723270 3.508046 2.205945 13 H 2.946767 3.433302 3.300028 2.187300 1.104146 14 H 3.433850 2.947114 2.197246 1.104141 2.187299 15 C 2.921952 2.543670 1.734497 2.574594 3.000662 16 C 2.543872 2.921906 2.654087 3.000181 2.574898 17 C 3.262404 3.262428 3.489670 4.624511 4.624697 18 H 3.942551 3.469115 2.309740 2.825940 3.466546 19 H 3.469200 3.942376 3.490474 3.465709 2.826030 20 H 4.341718 4.341730 4.474462 5.597459 5.597690 21 H 2.901706 2.901840 3.571051 4.812836 4.812861 22 O 3.430160 2.941503 2.619676 3.858056 4.296679 23 O 2.941683 3.430248 3.597444 4.296290 3.858173 6 7 8 9 10 6 C 0.000000 7 H 2.228802 0.000000 8 H 3.424033 2.574943 0.000000 9 H 3.723297 4.302373 2.468451 0.000000 10 H 3.273825 4.956066 4.316733 2.528928 0.000000 11 H 2.162675 4.316655 4.956151 4.183386 2.302641 12 H 1.099731 2.468553 4.302385 4.822228 4.182914 13 H 2.197232 3.657950 4.396406 4.201702 2.902483 14 H 3.300226 4.397094 3.658258 2.551995 1.761578 15 C 2.654470 3.836115 3.279364 2.321395 2.698774 16 C 1.734941 3.279649 3.836092 3.578514 3.289865 17 C 3.489800 3.579062 3.579163 4.011056 4.999209 18 H 3.491028 4.900793 4.158638 2.566602 2.500478 19 H 2.309995 4.158885 4.900668 4.378879 3.501273 20 H 4.474630 4.578551 4.578634 4.887935 5.849689 21 H 3.570981 2.975556 2.975869 4.076473 5.388349 22 O 3.597696 4.086850 3.276675 2.879277 4.053323 23 O 2.619879 3.276947 4.087052 4.411596 4.664867 11 12 13 14 15 11 H 0.000000 12 H 2.528693 0.000000 13 H 1.761588 2.552370 0.000000 14 H 2.902230 4.202086 2.310608 0.000000 15 C 3.290967 3.578763 4.051345 3.585641 0.000000 16 C 2.699424 2.321696 3.586051 4.051060 1.538103 17 C 4.999820 4.010943 5.543344 5.543317 2.358755 18 H 3.502877 4.379305 4.536148 3.813143 1.095451 19 H 2.500925 2.566845 3.813552 4.535441 2.283696 20 H 5.850395 4.887852 6.551936 6.551821 3.159362 21 H 5.388700 4.076130 5.588998 5.589237 2.947674 22 O 4.665881 4.411659 5.291775 4.758996 1.443163 23 O 4.053690 2.879274 4.759189 5.291650 2.376160 16 17 18 19 20 16 C 0.000000 17 C 2.358723 0.000000 18 H 2.283658 3.167024 0.000000 19 H 1.095422 3.167138 2.610489 0.000000 20 H 3.159334 1.098290 3.733378 3.733562 0.000000 21 H 2.947621 1.098628 3.899854 3.899873 1.862913 22 O 2.376164 1.444815 2.032628 3.190640 2.063134 23 O 1.443106 1.444828 3.190479 2.032658 2.063138 21 22 23 21 H 0.000000 22 O 2.083757 0.000000 23 O 2.083755 2.316819 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0010007 1.1201025 1.0241912 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6073651869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000234 0.000000 0.000164 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879782519908E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-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 0.001620621 -0.001495618 0.000544365 2 6 0.001625805 0.001490977 0.000543577 3 6 0.040390807 0.011952249 -0.029869648 4 6 0.003906715 0.000253423 -0.000230057 5 6 0.003920012 -0.000258779 -0.000235533 6 6 0.040439734 -0.011986362 -0.029909195 7 1 -0.004142849 0.000919131 0.000553196 8 1 -0.004140260 -0.000919479 0.000552893 9 1 0.001308481 0.000649172 -0.000839615 10 1 -0.001747463 -0.000030890 0.000045364 11 1 -0.001745493 0.000029200 0.000045626 12 1 0.001310757 -0.000650710 -0.000841066 13 1 0.001824652 0.000545725 0.002279087 14 1 0.001822121 -0.000543870 0.002280493 15 6 -0.033674455 -0.010360611 0.030996825 16 6 -0.033717187 0.010405775 0.031032680 17 6 -0.006507527 -0.000000235 -0.001817233 18 1 0.000685885 0.002589233 -0.000059856 19 1 0.000687262 -0.002587110 -0.000057862 20 1 -0.000574643 -0.000000204 -0.000336807 21 1 -0.000197722 -0.000000267 -0.000086914 22 8 -0.006552068 0.002468839 -0.002295953 23 8 -0.006543183 -0.002469590 -0.002294365 ------------------------------------------------------------------- Cartesian Forces: Max 0.040439734 RMS 0.012054546 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 = 0.000005699 at pt 19 Maximum DWI gradient std dev = 0.001440225 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.83613 # 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 -0.625171 0.671600 1.472317 2 6 0 -0.625088 -0.671163 1.472488 3 6 0 -0.862952 -1.307526 0.139767 4 6 0 -2.117966 -0.771558 -0.578424 5 6 0 -2.118344 0.771183 -0.578319 6 6 0 -0.863304 1.307525 0.139472 7 1 0 -0.348545 1.292115 2.312994 8 1 0 -0.348442 -1.291430 2.313340 9 1 0 -0.844793 -2.408249 0.171997 10 1 0 -2.119941 -1.151736 -1.617924 11 1 0 -2.120903 1.151526 -1.617753 12 1 0 -0.845074 2.408238 0.171212 13 1 0 -3.043734 1.157312 -0.117129 14 1 0 -3.043350 -1.158204 -0.117667 15 6 0 0.429607 -0.772977 -0.822495 16 6 0 0.429454 0.772494 -0.822938 17 6 0 2.348273 0.000309 0.317568 18 1 0 0.380548 -1.294152 -1.787240 19 1 0 0.380023 1.293159 -1.787909 20 1 0 3.393242 0.000308 -0.020920 21 1 0 2.195453 0.000670 1.405589 22 8 0 1.703198 -1.157639 -0.255203 23 8 0 1.702960 1.157752 -0.255986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342764 0.000000 3 C 2.397743 1.495889 0.000000 4 C 2.918336 2.538701 1.542115 0.000000 5 C 2.538620 2.918216 2.532329 1.542742 0.000000 6 C 1.495855 2.397683 2.615051 2.532219 1.542080 7 H 1.080878 2.153459 3.427195 3.968614 3.429760 8 H 2.153459 1.080877 2.233696 3.429837 3.968453 9 H 3.350305 2.181059 1.101345 2.205189 3.506237 10 H 3.886964 3.466437 2.166511 1.106842 2.185955 11 H 3.466422 3.887062 3.273875 2.185970 1.106838 12 H 2.181088 3.350288 3.715941 3.506182 2.205212 13 H 2.934570 3.423456 3.301096 2.188694 1.103693 14 H 3.424007 2.934926 2.200614 1.103689 2.188692 15 C 2.909557 2.527785 1.697764 2.559238 2.989333 16 C 2.527965 2.909499 2.631273 2.988851 2.559515 17 C 3.259669 3.259692 3.471889 4.620159 4.620339 18 H 3.937050 3.467743 2.293431 2.824342 3.459994 19 H 3.467828 3.936878 3.467635 3.459171 2.824430 20 H 4.339128 4.339138 4.455495 5.592852 5.593078 21 H 2.900089 2.900222 3.559146 4.810220 4.810241 22 O 3.428082 2.939812 2.600691 3.854195 4.292895 23 O 2.939995 3.428172 3.580241 4.292514 3.854309 6 7 8 9 10 6 C 0.000000 7 H 2.233699 0.000000 8 H 3.427149 2.583545 0.000000 9 H 3.715962 4.303815 2.465563 0.000000 10 H 3.273460 4.956044 4.314228 2.531530 0.000000 11 H 2.166502 4.314139 4.956122 4.183738 2.303263 12 H 1.101322 2.465665 4.303824 4.816488 4.183266 13 H 2.200609 3.631489 4.378141 4.199067 2.904735 14 H 3.301293 4.378830 3.631813 2.545617 1.761674 15 C 2.631632 3.834243 3.272249 2.299396 2.697474 16 C 1.698150 3.272515 3.834207 3.568015 3.291517 17 C 3.471996 3.594901 3.594992 4.002252 5.003827 18 H 3.468156 4.902272 4.164875 2.565401 2.510258 19 H 2.293658 4.165120 4.902143 4.363695 3.500890 20 H 4.455639 4.595311 4.595384 4.878453 5.854299 21 H 3.559061 2.993850 2.994150 4.070348 5.393727 22 O 3.580465 4.099582 3.290067 2.870328 4.058749 23 O 2.600871 3.290347 4.099778 4.403474 4.669388 11 12 13 14 15 11 H 0.000000 12 H 2.531296 0.000000 13 H 1.761682 2.545989 0.000000 14 H 2.904483 4.199450 2.315517 0.000000 15 C 3.292605 3.568249 4.035797 3.564633 0.000000 16 C 2.698095 2.299656 3.565009 4.035513 1.545471 17 C 5.004428 4.002126 5.531849 5.531833 2.361990 18 H 3.502474 4.364101 4.530414 3.811696 1.097617 19 H 2.510706 2.565623 3.812096 4.529721 2.281097 20 H 5.854995 4.878357 6.540839 6.540735 3.166010 21 H 5.394070 4.069997 5.577236 5.577485 2.946370 22 O 4.670389 4.403522 5.283127 4.748540 1.446312 23 O 4.059111 2.870313 4.748725 5.283015 2.381192 16 17 18 19 20 16 C 0.000000 17 C 2.361967 0.000000 18 H 2.281073 3.158764 0.000000 19 H 1.097591 3.158877 2.587311 0.000000 20 H 3.165997 1.098423 3.724491 3.724675 0.000000 21 H 2.946319 1.098700 3.894174 3.894193 1.862693 22 O 2.381210 1.443964 2.028590 3.179056 2.062032 23 O 1.446263 1.443976 3.178890 2.028617 2.062034 21 22 23 21 H 0.000000 22 O 2.083800 0.000000 23 O 2.083799 2.315391 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072398 1.1251975 1.0279405 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0149865565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000273 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.952865260062E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 0.001097240 -0.001021867 -0.000319299 2 6 0.001101101 0.001016506 -0.000317761 3 6 0.035833099 0.010123839 -0.025506041 4 6 0.004650792 0.000239583 -0.000049225 5 6 0.004666351 -0.000245557 -0.000055445 6 6 0.035888727 -0.010159060 -0.025549292 7 1 -0.003978310 0.000829990 0.000406484 8 1 -0.003975823 -0.000830229 0.000406603 9 1 0.001362525 0.000559004 -0.000856504 10 1 -0.001671993 -0.000093383 0.000118358 11 1 -0.001670295 0.000091564 0.000118543 12 1 0.001364854 -0.000560752 -0.000858033 13 1 0.001869531 0.000472058 0.002293196 14 1 0.001866437 -0.000470034 0.002294223 15 6 -0.028683551 -0.007954073 0.026943712 16 6 -0.028728557 0.007999530 0.026982827 17 6 -0.006598357 0.000000221 -0.001732495 18 1 0.000313291 0.002326372 0.000101218 19 1 0.000314072 -0.002323776 0.000103791 20 1 -0.000588866 -0.000000106 -0.000335900 21 1 -0.000224539 -0.000000331 -0.000086441 22 8 -0.007107847 0.002280938 -0.002052502 23 8 -0.007099885 -0.002280439 -0.002050017 ------------------------------------------------------------------- Cartesian Forces: Max 0.035888727 RMS 0.010494444 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 = 0.000006136 at pt 19 Maximum DWI gradient std dev = 0.001655220 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.09395 # 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 -0.624805 0.671194 1.471986 2 6 0 -0.624721 -0.670759 1.472158 3 6 0 -0.847452 -1.303298 0.128969 4 6 0 -2.115632 -0.771453 -0.578379 5 6 0 -2.116003 0.771076 -0.578277 6 6 0 -0.847776 1.303280 0.128653 7 1 0 -0.369945 1.296586 2.315148 8 1 0 -0.369829 -1.295902 2.315496 9 1 0 -0.837180 -2.405508 0.167299 10 1 0 -2.128900 -1.152454 -1.617129 11 1 0 -2.129853 1.152233 -1.616958 12 1 0 -0.837448 2.405487 0.166506 13 1 0 -3.033494 1.159694 -0.104441 14 1 0 -3.033129 -1.160575 -0.104974 15 6 0 0.417512 -0.776126 -0.810996 16 6 0 0.417338 0.775663 -0.811421 17 6 0 2.345196 0.000310 0.316790 18 1 0 0.381427 -1.282204 -1.786713 19 1 0 0.380905 1.281227 -1.787368 20 1 0 3.389955 0.000307 -0.022765 21 1 0 2.194118 0.000668 1.405120 22 8 0 1.700643 -1.156889 -0.255870 23 8 0 1.700408 1.157002 -0.256652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341953 0.000000 3 C 2.398309 1.501290 0.000000 4 C 2.916812 2.537254 1.546442 0.000000 5 C 2.537169 2.916692 2.532281 1.542529 0.000000 6 C 1.501264 2.398247 2.606579 2.532167 1.546412 7 H 1.080274 2.155456 3.430276 3.961908 3.420057 8 H 2.155455 1.080274 2.238097 3.420144 3.961747 9 H 3.348642 2.181089 1.102924 2.204680 3.504562 10 H 3.889810 3.469622 2.171111 1.106498 2.186171 11 H 3.469602 3.889905 3.274515 2.186188 1.106495 12 H 2.181116 3.348622 3.708989 3.504506 2.204701 13 H 2.919853 3.411512 3.301454 2.190073 1.103330 14 H 3.412067 2.920221 2.202790 1.103326 2.190071 15 C 2.897096 2.512000 1.661800 2.543806 2.977698 16 C 2.512154 2.897025 2.608852 2.977216 2.544050 17 C 3.256603 3.256626 3.453645 4.614751 4.614923 18 H 3.930316 3.465031 2.276055 2.820681 3.451583 19 H 3.465109 3.930145 3.443977 3.450775 2.820762 20 H 4.336204 4.336214 4.435992 5.587111 5.587329 21 H 2.898344 2.898475 3.546834 4.806702 4.806717 22 O 3.425650 2.937639 2.581148 3.849224 4.288097 23 O 2.937825 3.425744 3.562776 4.287728 3.849334 6 7 8 9 10 6 C 0.000000 7 H 2.238108 0.000000 8 H 3.430228 2.592488 0.000000 9 H 3.709005 4.305470 2.462599 0.000000 10 H 3.274090 4.955252 4.310504 2.534338 0.000000 11 H 2.171104 4.310403 4.955324 4.184746 2.304687 12 H 1.102905 2.462698 4.305474 4.810996 4.184274 13 H 2.202797 3.601062 4.356738 4.196226 2.907326 14 H 3.301655 4.357428 3.601410 2.538934 1.761904 15 C 2.609181 3.832623 3.265735 2.277323 2.697348 16 C 1.662117 3.265977 3.832574 3.556903 3.293953 17 C 3.453722 3.611891 3.611973 3.992220 5.008636 18 H 3.444459 4.903059 4.170455 2.562222 2.519392 19 H 2.276243 4.170689 4.902926 4.347007 3.500129 20 H 4.436105 4.613353 4.613415 4.867519 5.859062 21 H 3.546729 3.013631 3.013918 4.063330 5.399274 22 O 3.562967 4.113029 3.304255 2.859837 4.064289 23 O 2.581298 3.304542 4.113218 4.394379 4.674193 11 12 13 14 15 11 H 0.000000 12 H 2.534107 0.000000 13 H 1.761911 2.539298 0.000000 14 H 2.907074 4.196607 2.320269 0.000000 15 C 3.295028 3.557119 4.019461 3.543048 0.000000 16 C 2.697939 2.277532 3.543380 4.019179 1.551789 17 C 5.009228 3.992078 5.518325 5.518325 2.364470 18 H 3.501689 4.347388 4.522675 3.808179 1.099746 19 H 2.519838 2.562414 3.808561 4.521998 2.277574 20 H 5.859749 4.867407 6.527752 6.527665 3.171683 21 H 5.399609 4.062968 5.563276 5.563540 2.944640 22 O 4.675179 4.394409 5.272717 4.736178 1.448990 23 O 4.064646 2.859806 4.736349 5.272622 2.385394 16 17 18 19 20 16 C 0.000000 17 C 2.364459 0.000000 18 H 2.277565 3.150548 0.000000 19 H 1.099725 3.150661 2.563431 0.000000 20 H 3.171688 1.098553 3.715856 3.716041 0.000000 21 H 2.944591 1.098766 3.888368 3.888387 1.862494 22 O 2.385428 1.443086 2.024726 3.167271 2.060877 23 O 1.448950 1.443096 3.167100 2.024750 2.060877 21 22 23 21 H 0.000000 22 O 2.083829 0.000000 23 O 2.083829 2.313892 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136871 1.1307184 1.0319911 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4614636596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000319 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101532842040 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=5.66D-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 0.000492732 -0.000642521 -0.000978715 2 6 0.000494843 0.000636453 -0.000974746 3 6 0.029954359 0.007753346 -0.020324956 4 6 0.005222710 0.000190540 0.000237372 5 6 0.005240546 -0.000197151 0.000230312 6 6 0.030012023 -0.007787486 -0.020368231 7 1 -0.003710680 0.000705502 0.000266156 8 1 -0.003708418 -0.000705599 0.000266741 9 1 0.001354406 0.000426415 -0.000818223 10 1 -0.001531678 -0.000152010 0.000197334 11 1 -0.001530229 0.000150082 0.000197410 12 1 0.001356723 -0.000428250 -0.000819767 13 1 0.001839552 0.000365112 0.002219958 14 1 0.001835905 -0.000362949 0.002220597 15 6 -0.022611941 -0.005444400 0.021786812 16 6 -0.022654529 0.005487410 0.021825574 17 6 -0.006514279 0.000000772 -0.001588643 18 1 0.000028139 0.002007268 0.000163304 19 1 0.000028412 -0.002004234 0.000166215 20 1 -0.000587124 0.000000003 -0.000323192 21 1 -0.000252220 -0.000000378 -0.000083422 22 8 -0.007383088 0.001983988 -0.001750669 23 8 -0.007376166 -0.001981914 -0.001747222 ------------------------------------------------------------------- Cartesian Forces: Max 0.030012023 RMS 0.008573945 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 = 0.000006557 at pt 19 Maximum DWI gradient std dev = 0.002174049 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 3.35173 # 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 -0.624739 0.670882 1.471246 2 6 0 -0.624654 -0.670451 1.471422 3 6 0 -0.831809 -1.299531 0.118671 4 6 0 -2.112428 -0.771362 -0.578111 5 6 0 -2.112787 0.770981 -0.578014 6 6 0 -0.832101 1.299494 0.118330 7 1 0 -0.394480 1.301246 2.317032 8 1 0 -0.394350 -1.300561 2.317385 9 1 0 -0.827936 -2.403120 0.161893 10 1 0 -2.138897 -1.153747 -1.615605 11 1 0 -2.139840 1.153513 -1.615434 12 1 0 -0.828188 2.403086 0.161089 13 1 0 -3.021252 1.161823 -0.089374 14 1 0 -3.020913 -1.162688 -0.089904 15 6 0 0.406175 -0.778602 -0.799922 16 6 0 0.405978 0.778163 -0.800325 17 6 0 2.341448 0.000310 0.315921 18 1 0 0.380888 -1.269661 -1.785947 19 1 0 0.380367 1.268707 -1.786582 20 1 0 3.385917 0.000308 -0.024932 21 1 0 2.192239 0.000665 1.404566 22 8 0 1.697398 -1.156111 -0.256559 23 8 0 1.697165 1.156225 -0.257339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341333 0.000000 3 C 2.398930 1.506184 0.000000 4 C 2.914302 2.534608 1.550629 0.000000 5 C 2.534517 2.914181 2.532448 1.542343 0.000000 6 C 1.506165 2.398869 2.599024 2.532333 1.550606 7 H 1.079691 2.157690 3.433379 3.953341 3.408086 8 H 2.157688 1.079691 2.241811 3.408188 3.953182 9 H 3.347415 2.181360 1.104442 2.204577 3.503316 10 H 3.892377 3.472210 2.176567 1.106035 2.186746 11 H 3.472184 3.892468 3.276505 2.186763 1.106031 12 H 2.181384 3.347392 3.702862 3.503257 2.204594 13 H 2.901695 3.396615 3.300788 2.191353 1.103102 14 H 3.397178 2.902084 2.203271 1.103099 2.191350 15 C 2.884787 2.496659 1.627202 2.528362 2.965742 16 C 2.496782 2.884704 2.587177 2.965262 2.528568 17 C 3.253107 3.253131 3.434830 4.607796 4.607956 18 H 3.922538 3.461303 2.258118 2.814924 3.441183 19 H 3.461369 3.922370 3.419825 3.440394 2.814993 20 H 4.332849 4.332860 4.415815 5.579721 5.579927 21 H 2.896378 2.896508 3.533965 4.801791 4.801798 22 O 3.422796 2.934912 2.560909 3.842681 4.281883 23 O 2.935099 3.422895 3.545114 4.281529 3.842783 6 7 8 9 10 6 C 0.000000 7 H 2.241831 0.000000 8 H 3.433330 2.601807 0.000000 9 H 3.702872 4.307533 2.459630 0.000000 10 H 3.276071 4.953344 4.305045 2.537528 0.000000 11 H 2.176564 4.304927 4.953411 4.186839 2.307260 12 H 1.104427 2.459725 4.307532 4.806206 4.186366 13 H 2.203287 3.565131 4.330871 4.193160 2.910292 14 H 3.300999 4.331566 3.565513 2.532039 1.762327 15 C 2.587469 3.831739 3.260504 2.255477 2.698790 16 C 1.627437 3.260715 3.831675 3.545274 3.297476 17 C 3.434870 3.630727 3.630801 3.980602 5.013594 18 H 3.420259 4.903591 4.176037 2.557355 2.528195 19 H 2.258255 4.176254 4.903455 4.328840 3.499172 20 H 4.415890 4.633427 4.633479 4.854681 5.863928 21 H 3.533835 3.035659 3.035930 4.055105 5.404891 22 O 3.545264 4.127702 3.319859 2.847357 4.069910 23 O 2.561023 3.320151 4.127886 4.384156 4.679341 11 12 13 14 15 11 H 0.000000 12 H 2.537301 0.000000 13 H 1.762332 2.532389 0.000000 14 H 2.910037 4.193541 2.324511 0.000000 15 C 3.298533 3.545466 4.002172 3.520878 0.000000 16 C 2.699348 2.255628 3.521158 4.001897 1.556765 17 C 5.014174 3.980439 5.501992 5.502015 2.365817 18 H 3.500702 4.329190 4.512763 3.802665 1.101828 19 H 2.528637 2.557507 3.803018 4.512106 2.272804 20 H 5.864603 4.854547 6.511919 6.511855 3.175873 21 H 5.405217 4.054731 5.546227 5.546512 2.942287 22 O 4.680309 4.384164 5.259888 4.721257 1.450866 23 O 4.070262 2.847306 4.721409 5.259815 2.388432 16 17 18 19 20 16 C 0.000000 17 C 2.365819 0.000000 18 H 2.272810 3.142367 0.000000 19 H 1.101813 3.142481 2.538368 0.000000 20 H 3.175898 1.098680 3.707316 3.707503 0.000000 21 H 2.942240 1.098823 3.882538 3.882555 1.862346 22 O 2.388485 1.442166 2.021168 3.155199 2.059625 23 O 1.450837 1.442174 3.155020 2.021186 2.059622 21 22 23 21 H 0.000000 22 O 2.083827 0.000000 23 O 2.083830 2.312336 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0202249 1.1368058 1.0364443 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9522988274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106502822394 A.U. after 11 cycles NFock= 10 Conv=0.74D-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=2.19D-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=4.68D-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 -0.000223516 -0.000328857 -0.001372862 2 6 -0.000223519 0.000322155 -0.001366740 3 6 0.022817354 0.004899446 -0.014423571 4 6 0.005522727 0.000094827 0.000660408 5 6 0.005542413 -0.000102005 0.000652507 6 6 0.022869851 -0.004929172 -0.014461421 7 1 -0.003306554 0.000533173 0.000139055 8 1 -0.003304691 -0.000533141 0.000140094 9 1 0.001267150 0.000255788 -0.000714050 10 1 -0.001310554 -0.000198361 0.000279038 11 1 -0.001309273 0.000196366 0.000278974 12 1 0.001269301 -0.000257497 -0.000715479 13 1 0.001705084 0.000220715 0.002026662 14 1 0.001701026 -0.000218503 0.002027000 15 6 -0.015607520 -0.002936191 0.015518819 16 6 -0.015641001 0.002972892 0.015551889 17 6 -0.006172671 0.000001375 -0.001360038 18 1 -0.000152446 0.001618833 0.000128981 19 1 -0.000152457 -0.001615553 0.000131820 20 1 -0.000560539 0.000000110 -0.000290950 21 1 -0.000280075 -0.000000389 -0.000076202 22 8 -0.007228045 0.001542252 -0.001379177 23 8 -0.007222044 -0.001538264 -0.001374759 ------------------------------------------------------------------- Cartesian Forces: Max 0.022869851 RMS 0.006332554 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 = 0.000006688 at pt 19 Maximum DWI gradient std dev = 0.003327026 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.60938 # 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 -0.625315 0.670671 1.470003 2 6 0 -0.625232 -0.670246 1.470184 3 6 0 -0.816111 -1.296726 0.109250 4 6 0 -2.107822 -0.771335 -0.577300 5 6 0 -2.108164 0.770947 -0.577209 6 6 0 -0.816364 1.296667 0.108883 7 1 0 -0.424074 1.305982 2.318829 8 1 0 -0.423929 -1.305295 2.319193 9 1 0 -0.816273 -2.401547 0.155702 10 1 0 -2.150275 -1.155942 -1.612775 11 1 0 -2.151206 1.155687 -1.612606 12 1 0 -0.816506 2.401498 0.154886 13 1 0 -3.006204 1.163243 -0.070793 14 1 0 -3.005905 -1.164087 -0.071321 15 6 0 0.396253 -0.780113 -0.789952 16 6 0 0.396034 0.779700 -0.790331 17 6 0 2.336607 0.000312 0.314941 18 1 0 0.378953 -1.256294 -1.785628 19 1 0 0.378432 1.255371 -1.786237 20 1 0 3.380682 0.000309 -0.027503 21 1 0 2.189315 0.000662 1.403893 22 8 0 1.693120 -1.155352 -0.257270 23 8 0 1.692891 1.155470 -0.258048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340917 0.000000 3 C 2.399730 1.510316 0.000000 4 C 2.910096 2.529917 1.554318 0.000000 5 C 2.529817 2.909973 2.532963 1.542282 0.000000 6 C 1.510305 2.399671 2.593394 2.532853 1.554301 7 H 1.079177 2.160125 3.436571 3.941803 3.392560 8 H 2.160121 1.079179 2.244488 3.392680 3.941647 9 H 3.346995 2.182146 1.105797 2.205217 3.502979 10 H 3.894296 3.473657 2.182930 1.105411 2.187937 11 H 3.473624 3.894384 3.280488 2.187957 1.105407 12 H 2.182166 3.346970 3.698506 3.502922 2.205230 13 H 2.878422 3.377177 3.298541 2.192312 1.103100 14 H 3.377754 2.878840 2.201226 1.103097 2.192309 15 C 2.873286 2.482683 1.595394 2.513103 2.953498 16 C 2.482772 2.873197 2.567117 2.953030 2.513266 17 C 3.249082 3.249111 3.415296 4.598312 4.598456 18 H 3.914190 3.457188 2.240620 2.807008 3.428664 19 H 3.457236 3.914028 3.396028 3.427903 2.807058 20 H 4.328964 4.328979 4.394779 5.569684 5.569874 21 H 2.894033 2.894164 3.520213 4.794422 4.794417 22 O 3.419500 2.931584 2.539797 3.833673 4.273494 23 O 2.931769 3.419608 3.527502 4.273163 3.833764 6 7 8 9 10 6 C 0.000000 7 H 2.244514 0.000000 8 H 3.436523 2.611277 0.000000 9 H 3.698511 4.310303 2.456908 0.000000 10 H 3.280048 4.949581 4.296854 2.541379 0.000000 11 H 2.182934 4.296715 4.949643 4.190809 2.311629 12 H 1.105788 2.456992 4.310297 4.803045 4.190339 13 H 2.201246 3.521089 4.298123 4.189848 2.913579 14 H 3.298769 4.298826 3.521519 2.525339 1.763023 15 C 2.567364 3.832655 3.258113 2.234621 2.702423 16 C 1.595540 3.258286 3.832583 3.533412 3.302547 17 C 3.415292 3.652629 3.652697 3.966728 5.018478 18 H 3.396405 4.904761 4.182891 2.551261 2.537114 19 H 2.240696 4.183079 4.904625 4.309466 3.498411 20 H 4.394808 4.656847 4.656893 4.839102 5.868688 21 H 3.520055 3.061171 3.061428 4.045015 5.410181 22 O 3.527602 4.144510 3.338045 2.832067 4.075424 23 O 2.539869 3.338337 4.144691 4.372581 4.684852 11 12 13 14 15 11 H 0.000000 12 H 2.541160 0.000000 13 H 1.763027 2.525665 0.000000 14 H 2.913318 4.190231 2.327330 0.000000 15 C 3.303578 3.533575 3.983784 3.498364 0.000000 16 C 2.702949 2.234707 3.498580 3.983525 1.559813 17 C 5.019043 3.966539 5.481499 5.481556 2.365338 18 H 3.499899 4.309774 4.500456 3.795342 1.103820 19 H 2.537548 2.551360 3.795655 4.499828 2.266295 20 H 5.869347 4.838942 6.492042 6.492013 3.177610 21 H 5.410497 4.044625 5.524465 5.524781 2.938986 22 O 4.685796 4.372560 5.243502 4.702711 1.451351 23 O 4.075772 2.831991 4.702831 5.243463 2.389702 16 17 18 19 20 16 C 0.000000 17 C 2.365353 0.000000 18 H 2.266314 3.134303 0.000000 19 H 1.103812 3.134417 2.511665 0.000000 20 H 3.177654 1.098800 3.698707 3.698896 0.000000 21 H 2.938942 1.098869 3.876905 3.876922 1.862325 22 O 2.389773 1.441201 2.018193 3.142886 2.058206 23 O 1.451333 1.441207 3.142697 2.018204 2.058199 21 22 23 21 H 0.000000 22 O 2.083757 0.000000 23 O 2.083763 2.310823 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0265170 1.1436957 1.0414616 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4925515466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000464 0.000000 0.000356 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110036622157 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=9.31D-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=5.04D-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=2.87D-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 -0.001072664 -0.000064690 -0.001399931 2 6 -0.001074939 0.000057599 -0.001392669 3 6 0.014833832 0.001827474 -0.008208679 4 6 0.005362746 -0.000057213 0.001246838 5 6 0.005382906 0.000049788 0.001238336 6 6 0.014872226 -0.001848587 -0.008234693 7 1 -0.002710440 0.000295811 0.000029196 8 1 -0.002709233 -0.000295751 0.000030524 9 1 0.001076893 0.000066590 -0.000531449 10 1 -0.000985478 -0.000214550 0.000355090 11 1 -0.000984182 0.000212566 0.000354827 12 1 0.001078596 -0.000067880 -0.000532530 13 1 0.001422101 0.000041793 0.001660435 14 1 0.001418068 -0.000039727 0.001660753 15 6 -0.008244831 -0.000740647 0.008403708 16 6 -0.008261852 0.000766486 0.008424789 17 6 -0.005425489 0.000001860 -0.001002501 18 1 -0.000209564 0.001138460 0.000014827 19 1 -0.000209486 -0.001135403 0.000016994 20 1 -0.000492618 0.000000176 -0.000223885 21 1 -0.000304859 -0.000000333 -0.000061644 22 8 -0.006383639 0.000911445 -0.000926788 23 8 -0.006378095 -0.000905269 -0.000921549 ------------------------------------------------------------------- Cartesian Forces: Max 0.014872226 RMS 0.003950925 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 = 0.000005908 at pt 28 Maximum DWI gradient std dev = 0.006047127 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25719 NET REACTION COORDINATE UP TO THIS POINT = 3.86657 # 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 -0.627561 0.670601 1.468177 2 6 0 -0.627482 -0.670187 1.468367 3 6 0 -0.800831 -1.296035 0.101714 4 6 0 -2.100832 -0.771517 -0.575002 5 6 0 -2.101147 0.771119 -0.574923 6 6 0 -0.801043 1.295955 0.101320 7 1 0 -0.461436 1.310014 2.321102 8 1 0 -0.461280 -1.309326 2.321484 9 1 0 -0.800963 -2.401794 0.149071 10 1 0 -2.162893 -1.159486 -1.607361 11 1 0 -2.163800 1.159200 -1.607200 12 1 0 -0.801174 2.401728 0.148241 13 1 0 -2.987718 1.162750 -0.047434 14 1 0 -2.987477 -1.163563 -0.047954 15 6 0 0.389295 -0.780235 -0.783240 16 6 0 0.389065 0.779850 -0.783600 17 6 0 2.329958 0.000314 0.313934 18 1 0 0.375962 -1.242779 -1.787257 19 1 0 0.375446 1.241897 -1.787839 20 1 0 3.373591 0.000312 -0.030180 21 1 0 2.184073 0.000657 1.403108 22 8 0 1.687385 -1.154852 -0.257954 23 8 0 1.687162 1.154978 -0.258726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340788 0.000000 3 C 2.401021 1.513102 0.000000 4 C 2.902552 2.521187 1.556620 0.000000 5 C 2.521075 2.902428 2.534125 1.542636 0.000000 6 C 1.513096 2.400969 2.591990 2.534029 1.556608 7 H 1.078854 2.162388 3.439820 3.925277 3.371353 8 H 2.162382 1.078856 2.245629 3.371498 3.925123 9 H 3.348092 2.183827 1.106772 2.207203 3.504572 10 H 3.894278 3.472320 2.189703 1.104599 2.190200 11 H 3.472276 3.894360 3.287286 2.190220 1.104593 12 H 2.183843 3.348068 3.698056 3.504522 2.207212 13 H 2.847741 3.350825 3.293987 2.192324 1.103462 14 H 3.351420 2.848197 2.195762 1.103459 2.192321 15 C 2.864926 2.472990 1.570221 2.498834 2.941496 16 C 2.473047 2.864844 2.551262 2.941061 2.498956 17 C 3.244762 3.244802 3.395203 4.584520 4.584637 18 H 3.907164 3.454540 2.226183 2.797527 3.414910 19 H 3.454568 3.907020 3.375669 3.414200 2.797554 20 H 4.324763 4.324788 4.373066 5.555344 5.555506 21 H 2.891080 2.891217 3.504953 4.782215 4.782189 22 O 3.416253 2.928088 2.518038 3.820740 4.261785 23 O 2.928269 3.416380 3.511053 4.261492 3.820814 6 7 8 9 10 6 C 0.000000 7 H 2.245654 0.000000 8 H 3.439775 2.619339 0.000000 9 H 3.698057 4.313990 2.455250 0.000000 10 H 3.286855 4.942288 4.284130 2.546220 0.000000 11 H 2.189715 4.283963 4.942343 4.197915 2.318686 12 H 1.106768 2.455317 4.313981 4.803522 4.197459 13 H 2.195774 3.466086 4.255094 4.186465 2.916589 14 H 3.294238 4.255806 3.466577 2.520492 1.764004 15 C 2.551454 3.837945 3.262319 2.217063 2.708629 16 C 1.570288 3.262453 3.837876 3.522627 3.309395 17 C 3.395152 3.679119 3.679188 3.949679 5.022173 18 H 3.375979 4.908828 4.193704 2.545159 2.546583 19 H 2.226201 4.193853 4.908705 4.290925 3.498911 20 H 4.373048 4.685219 4.685265 4.819661 5.872417 21 H 3.504763 3.091253 3.091499 4.031727 5.413407 22 O 3.511097 4.164676 3.360674 2.812900 4.079898 23 O 2.518069 3.360956 4.164863 4.359781 4.690255 11 12 13 14 15 11 H 0.000000 12 H 2.546017 0.000000 13 H 1.764007 2.520780 0.000000 14 H 2.916319 4.186850 2.326313 0.000000 15 C 3.310380 3.522750 3.964950 3.477094 0.000000 16 C 2.709122 2.217089 3.477243 3.964728 1.560086 17 C 5.022712 3.949459 5.455229 5.455336 2.362037 18 H 3.500331 4.291181 4.486413 3.787371 1.105520 19 H 2.547006 2.545201 3.787631 4.485832 2.257971 20 H 5.873049 4.819470 6.466669 6.466692 3.175275 21 H 5.413703 4.031319 5.495631 5.495992 2.934475 22 O 4.691154 4.359723 5.222278 4.679585 1.449586 23 O 4.080234 2.812797 4.679660 5.222290 2.388435 16 17 18 19 20 16 C 0.000000 17 C 2.362059 0.000000 18 H 2.257992 3.127040 0.000000 19 H 1.105517 3.127154 2.484676 0.000000 20 H 3.175329 1.098901 3.690307 3.690497 0.000000 21 H 2.934432 1.098901 3.872186 3.872203 1.862597 22 O 2.388517 1.440266 2.016513 3.131476 2.056593 23 O 1.449576 1.440268 3.131276 2.016517 2.056581 21 22 23 21 H 0.000000 22 O 2.083514 0.000000 23 O 2.083523 2.309830 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313793 1.1515758 1.0471346 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0608252902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000580 0.000000 0.000476 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112163099152 A.U. after 11 cycles NFock= 10 Conv=0.81D-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=3.16D-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 -0.001927451 0.000129442 -0.000939255 2 6 -0.001931547 -0.000136219 -0.000933136 3 6 0.007459731 -0.000589392 -0.002946002 4 6 0.004391087 -0.000230992 0.001893429 5 6 0.004408546 0.000224180 0.001884934 6 6 0.007478752 0.000579423 -0.002957123 7 1 -0.001872026 0.000004232 -0.000070232 8 1 -0.001871770 -0.000004381 -0.000069077 9 1 0.000767047 -0.000076646 -0.000277830 10 1 -0.000552767 -0.000163220 0.000394988 11 1 -0.000551171 0.000161413 0.000394395 12 1 0.000767939 0.000076006 -0.000278289 13 1 0.000957470 -0.000120777 0.001077088 14 1 0.000954437 0.000122392 0.001077942 15 6 -0.002240267 0.000419903 0.001727890 16 6 -0.002239398 -0.000407239 0.001734164 17 6 -0.004076724 0.000001841 -0.000469786 18 1 -0.000135025 0.000568285 -0.000119596 19 1 -0.000134482 -0.000566275 -0.000118682 20 1 -0.000358773 0.000000125 -0.000097227 21 1 -0.000314053 -0.000000185 -0.000034946 22 8 -0.004492728 0.000133954 -0.000439580 23 8 -0.004486826 -0.000125872 -0.000434069 ------------------------------------------------------------------- Cartesian Forces: Max 0.007478752 RMS 0.001990124 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 = 0.000003544 at pt 33 Maximum DWI gradient std dev = 0.012502875 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25523 NET REACTION COORDINATE UP TO THIS POINT = 4.12180 # 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 -0.633425 0.670693 1.466278 2 6 0 -0.633358 -0.670295 1.466480 3 6 0 -0.787440 -1.298520 0.097580 4 6 0 -2.091433 -0.772127 -0.569436 5 6 0 -2.091710 0.771714 -0.569380 6 6 0 -0.787619 1.298423 0.097169 7 1 0 -0.504137 1.311203 2.324592 8 1 0 -0.503989 -1.310521 2.324997 9 1 0 -0.782572 -2.404655 0.144109 10 1 0 -2.173477 -1.163478 -1.598215 11 1 0 -2.174326 1.163138 -1.598079 12 1 0 -0.782769 2.404575 0.143275 13 1 0 -2.968847 1.159305 -0.022310 14 1 0 -2.968670 -1.160076 -0.022788 15 6 0 0.387213 -0.779427 -0.784081 16 6 0 0.386994 0.779064 -0.784436 17 6 0 2.321497 0.000318 0.313586 18 1 0 0.373874 -1.233767 -1.792767 19 1 0 0.373381 1.232923 -1.793335 20 1 0 3.365258 0.000313 -0.030288 21 1 0 2.174317 0.000654 1.402627 22 8 0 1.681101 -1.155190 -0.258542 23 8 0 1.680890 1.155332 -0.259303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340987 0.000000 3 C 2.403092 1.514033 0.000000 4 C 2.889922 2.506254 1.556405 0.000000 5 C 2.506133 2.889793 2.536104 1.543841 0.000000 6 C 1.514029 2.403052 2.596943 2.536034 1.556394 7 H 1.078736 2.163189 3.442455 3.903226 3.344625 8 H 2.163182 1.078738 2.245412 3.344785 3.903073 9 H 3.350841 2.186078 1.107124 2.210748 3.508878 10 H 3.889352 3.465192 2.194323 1.103754 2.193206 11 H 3.465136 3.889419 3.295219 2.193223 1.103748 12 H 2.186090 3.350823 3.703379 3.508845 2.210755 13 H 2.812264 3.319403 3.288436 2.190806 1.104030 14 H 3.320000 2.812737 2.188931 1.104026 2.190806 15 C 2.865077 2.473561 1.557753 2.487933 2.932097 16 C 2.473603 2.865028 2.544327 2.931726 2.488027 17 C 3.241861 3.241921 3.376260 4.566218 4.566298 18 H 3.906788 3.457558 2.219517 2.790589 3.405545 19 H 3.457577 3.906681 3.366195 3.404917 2.790601 20 H 4.321873 4.321917 4.352956 5.537402 5.537525 21 H 2.887286 2.887437 3.487551 4.762651 4.762597 22 O 3.415535 2.927037 2.498212 3.804655 4.247785 23 O 2.927210 3.415697 3.498773 4.247552 3.804710 6 7 8 9 10 6 C 0.000000 7 H 2.245427 0.000000 8 H 3.442420 2.621723 0.000000 9 H 3.703379 4.317364 2.455812 0.000000 10 H 3.294827 4.929418 4.266193 2.551633 0.000000 11 H 2.194339 4.266006 4.929456 4.207296 2.326616 12 H 1.107123 2.455859 4.317356 4.809229 4.206882 13 H 2.188923 3.406731 4.205403 4.184411 2.917432 14 H 3.288706 4.206107 3.407255 2.521082 1.764742 15 C 2.544463 3.850856 3.277601 2.207102 2.714303 16 C 1.557779 3.277704 3.850816 3.516552 3.315375 17 C 3.376169 3.707664 3.707754 3.930377 5.021374 18 H 3.366439 4.919392 4.210999 2.541620 2.555736 19 H 2.219508 4.211115 4.919303 4.280407 3.502469 20 H 4.352899 4.715518 4.715583 4.797789 5.872852 21 H 3.487333 3.121165 3.121421 4.014047 5.409581 22 O 3.498760 4.186996 3.387243 2.791589 4.080755 23 O 2.498216 3.387500 4.187211 4.347975 4.693155 11 12 13 14 15 11 H 0.000000 12 H 2.551453 0.000000 13 H 1.764745 2.521319 0.000000 14 H 2.917163 4.184790 2.319380 0.000000 15 C 3.316268 3.516634 3.949951 3.462140 0.000000 16 C 2.714754 2.207098 3.462237 3.949791 1.558491 17 C 5.021856 3.930130 5.426215 5.426373 2.356763 18 H 3.503767 4.280609 4.476058 3.782969 1.106368 19 H 2.556131 2.541635 3.783178 4.475554 2.251296 20 H 5.873426 4.797576 6.439271 6.439348 3.169377 21 H 5.409834 4.013622 5.461232 5.461632 2.929840 22 O 4.693966 4.347877 5.199491 4.655746 1.446214 23 O 4.081063 2.791468 4.655774 5.199564 2.385851 16 17 18 19 20 16 C 0.000000 17 C 2.356777 0.000000 18 H 2.251309 3.122967 0.000000 19 H 1.106368 3.123073 2.466690 0.000000 20 H 3.169424 1.098948 3.684788 3.684968 0.000000 21 H 2.929794 1.098942 3.869875 3.869888 1.863220 22 O 2.385920 1.439665 2.017142 3.125508 2.055158 23 O 1.446205 1.439665 3.125315 2.017140 2.055143 21 22 23 21 H 0.000000 22 O 2.082960 0.000000 23 O 2.082970 2.310522 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322360 1.1593482 1.0525948 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5215916633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000621 0.000000 0.000615 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113275685104 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-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=2.87D-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 -0.002083904 0.000166037 -0.000250307 2 6 -0.002088305 -0.000171403 -0.000247306 3 6 0.003206418 -0.000960458 -0.000593395 4 6 0.002522827 -0.000252035 0.001966677 5 6 0.002534208 0.000247031 0.001958569 6 6 0.003213557 0.000957175 -0.000596334 7 1 -0.000989657 -0.000160075 -0.000141240 8 1 -0.000990227 0.000159738 -0.000140815 9 1 0.000422568 -0.000071785 -0.000071615 10 1 -0.000178808 -0.000045277 0.000316878 11 1 -0.000176924 0.000043885 0.000315728 12 1 0.000422717 0.000071594 -0.000071553 13 1 0.000453410 -0.000116962 0.000482075 14 1 0.000452316 0.000118135 0.000483623 15 6 0.000040405 0.000205921 -0.001410710 16 6 0.000046406 -0.000200910 -0.001411268 17 6 -0.002378833 0.000001151 0.000124153 18 1 -0.000017263 0.000114700 -0.000151523 19 1 -0.000016488 -0.000113999 -0.000151477 20 1 -0.000180830 -0.000000026 0.000068713 21 1 -0.000285469 -0.000000057 -0.000000454 22 8 -0.001967010 -0.000285189 -0.000241543 23 8 -0.001961115 0.000292810 -0.000236877 ------------------------------------------------------------------- Cartesian Forces: Max 0.003213557 RMS 0.001036892 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 = 0.000000573 at pt 24 Maximum DWI gradient std dev = 0.022089200 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25317 NET REACTION COORDINATE UP TO THIS POINT = 4.37497 # 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 -0.642664 0.670791 1.465313 2 6 0 -0.642617 -0.670416 1.465524 3 6 0 -0.776103 -1.301540 0.095606 4 6 0 -2.082935 -0.772929 -0.560732 5 6 0 -2.083166 0.772497 -0.560721 6 6 0 -0.776258 1.301432 0.095185 7 1 0 -0.544139 1.310228 2.328311 8 1 0 -0.544033 -1.309566 2.328732 9 1 0 -0.764592 -2.407664 0.141793 10 1 0 -2.179785 -1.165205 -1.587252 11 1 0 -2.180516 1.164779 -1.587184 12 1 0 -0.764791 2.407572 0.140969 13 1 0 -2.954324 1.156341 -0.000994 14 1 0 -2.954190 -1.157050 -0.001354 15 6 0 0.388324 -0.779141 -0.791340 16 6 0 0.388129 0.778799 -0.791697 17 6 0 2.312475 0.000323 0.315722 18 1 0 0.374314 -1.232210 -1.800608 19 1 0 0.373861 1.231394 -1.801174 20 1 0 3.358473 0.000310 -0.021252 21 1 0 2.157202 0.000651 1.403745 22 8 0 1.677257 -1.155937 -0.260163 23 8 0 1.677067 1.156103 -0.260908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341207 0.000000 3 C 2.404993 1.514204 0.000000 4 C 2.874642 2.488119 1.554997 0.000000 5 C 2.488012 2.874517 2.537874 1.545426 0.000000 6 C 1.514201 2.404969 2.602972 2.537835 1.554990 7 H 1.078589 2.162650 3.443852 3.879950 3.317268 8 H 2.162645 1.078591 2.245167 3.317409 3.879801 9 H 3.353126 2.187503 1.107147 2.214481 3.513628 10 H 3.879662 3.453570 2.195659 1.103179 2.194947 11 H 3.453513 3.879704 3.299529 2.194958 1.103173 12 H 2.187512 3.353116 3.709407 3.513613 2.214487 13 H 2.780214 3.291156 3.285598 2.189683 1.104331 14 H 3.291697 2.780632 2.185026 1.104327 2.189686 15 C 2.873625 2.483566 1.554177 2.482003 2.927290 16 C 2.483605 2.873624 2.543728 2.927005 2.482073 17 C 3.240977 3.241066 3.358960 4.548155 4.548194 18 H 3.914319 3.466610 2.218985 2.790394 3.405199 19 H 3.466631 3.914260 3.366890 3.404681 2.790393 20 H 4.320708 4.320776 4.336265 5.522487 5.522566 21 H 2.879605 2.879780 3.465719 4.736703 4.736622 22 O 3.419976 2.931816 2.483294 3.791580 4.236741 23 O 2.931981 3.420187 3.490724 4.236587 3.791621 6 7 8 9 10 6 C 0.000000 7 H 2.245175 0.000000 8 H 3.443831 2.619795 0.000000 9 H 3.709407 4.318817 2.457064 0.000000 10 H 3.299209 4.912713 4.246347 2.556575 0.000000 11 H 2.195673 4.246174 4.912725 4.213853 2.329985 12 H 1.107147 2.457095 4.318815 4.815236 4.213513 13 H 2.185011 3.355345 4.161469 4.185385 2.916454 14 H 3.285855 4.162109 3.355804 2.525642 1.764892 15 C 2.543808 3.868744 3.299317 2.202735 2.716193 16 C 1.554188 3.299393 3.868756 3.514785 3.317566 17 C 3.358838 3.731838 3.731977 3.911136 5.015991 18 H 3.367074 4.935132 4.230933 2.540024 2.563871 19 H 2.218976 4.231027 4.935092 4.279479 3.508641 20 H 4.336182 4.739907 4.740016 4.777508 5.872230 21 H 3.465479 3.141187 3.141487 3.991162 5.395807 22 O 3.490655 4.209129 3.414690 2.773268 4.078974 23 O 2.483289 3.414904 4.209399 4.338697 4.692863 11 12 13 14 15 11 H 0.000000 12 H 2.556428 0.000000 13 H 1.764894 2.525824 0.000000 14 H 2.916217 4.185720 2.313391 0.000000 15 C 3.318302 3.514828 3.942592 3.455328 0.000000 16 C 2.716563 2.202724 3.455393 3.942493 1.557940 17 C 5.016371 3.910877 5.401468 5.401649 2.352766 18 H 3.509738 4.279637 4.474776 3.784429 1.106385 19 H 2.564190 2.540048 3.784587 4.474365 2.249939 20 H 5.872694 4.777294 6.417806 6.417912 3.165812 21 H 5.395984 3.990729 5.425551 5.425947 2.924962 22 O 4.693519 4.338560 5.183179 4.638673 1.444117 23 O 4.079219 2.773148 4.638678 5.183299 2.384824 16 17 18 19 20 16 C 0.000000 17 C 2.352767 0.000000 18 H 2.249944 3.123213 0.000000 19 H 1.106386 3.123301 2.463604 0.000000 20 H 3.165845 1.098938 3.686518 3.686679 0.000000 21 H 2.924910 1.099046 3.868657 3.868661 1.863779 22 O 2.384865 1.439472 2.019022 3.126165 2.054379 23 O 1.444111 1.439470 3.126000 2.019018 2.054366 21 22 23 21 H 0.000000 22 O 2.082458 0.000000 23 O 2.082467 2.312040 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299741 1.1648841 1.0565436 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7783576553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000579 0.000000 0.000714 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113818832293 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=5.56D-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 -0.001129300 0.000105185 0.000067147 2 6 -0.001131948 -0.000108580 0.000068265 3 6 0.001188867 -0.000248370 -0.000122950 4 6 0.000759510 -0.000110307 0.001080911 5 6 0.000765757 0.000107462 0.001073573 6 6 0.001191270 0.000246905 -0.000123403 7 1 -0.000397244 -0.000116053 -0.000148164 8 1 -0.000397820 0.000115941 -0.000148319 9 1 0.000164177 -0.000002659 -0.000011565 10 1 -0.000054515 0.000007953 0.000155024 11 1 -0.000052912 -0.000008841 0.000153493 12 1 0.000164067 0.000002649 -0.000011375 13 1 0.000150149 -0.000027258 0.000169081 14 1 0.000150316 0.000028266 0.000170581 15 6 0.000224327 0.000020036 -0.000971462 16 6 0.000227521 -0.000017066 -0.000971527 17 6 -0.001101447 0.000000501 0.000536611 18 1 0.000011245 -0.000005537 -0.000073126 19 1 0.000011697 0.000005882 -0.000073095 20 1 -0.000065880 -0.000000030 0.000173946 21 1 -0.000228997 -0.000000052 0.000010153 22 8 -0.000226166 -0.000044072 -0.000503468 23 8 -0.000222672 0.000048044 -0.000500329 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191270 RMS 0.000448500 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 = 0.000000142 at pt 22 Maximum DWI gradient std dev = 0.032083826 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25505 NET REACTION COORDINATE UP TO THIS POINT = 4.63002 # 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 -0.650820 0.670824 1.465465 2 6 0 -0.650786 -0.670480 1.465683 3 6 0 -0.768236 -1.302450 0.094542 4 6 0 -2.079048 -0.773426 -0.552175 5 6 0 -2.079216 0.772970 -0.552264 6 6 0 -0.768381 1.302331 0.094120 7 1 0 -0.573956 1.309847 2.330705 8 1 0 -0.573886 -1.309216 2.331133 9 1 0 -0.752079 -2.408523 0.140449 10 1 0 -2.186095 -1.165632 -1.577346 11 1 0 -2.186582 1.165045 -1.577448 12 1 0 -0.752308 2.408421 0.139654 13 1 0 -2.945611 1.155603 0.015890 14 1 0 -2.945490 -1.156187 0.015819 15 6 0 0.390407 -0.779135 -0.797860 16 6 0 0.390239 0.778829 -0.798208 17 6 0 2.301017 0.000324 0.325877 18 1 0 0.374414 -1.233091 -1.806577 19 1 0 0.374012 1.232330 -1.807126 20 1 0 3.354894 0.000311 0.014281 21 1 0 2.118660 0.000636 1.410032 22 8 0 1.679503 -1.154871 -0.267502 23 8 0 1.679334 1.155059 -0.268214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341304 0.000000 3 C 2.405624 1.514334 0.000000 4 C 2.862964 2.474325 1.554457 0.000000 5 C 2.474264 2.862879 2.538581 1.546396 0.000000 6 C 1.514335 2.405618 2.604781 2.538565 1.554454 7 H 1.078378 2.162374 3.444164 3.862166 3.296295 8 H 2.162373 1.078379 2.245030 3.296370 3.862059 9 H 3.353849 2.187991 1.107144 2.216781 3.516112 10 H 3.871477 3.444180 2.196418 1.102842 2.195540 11 H 3.444145 3.871494 3.300876 2.195544 1.102837 12 H 2.187995 3.353847 3.711179 3.516108 2.216785 13 H 2.757235 3.271499 3.284687 2.189699 1.104467 14 H 3.271843 2.757479 2.183581 1.104466 2.189702 15 C 2.882564 2.493896 1.553285 2.481653 2.927180 16 C 2.493930 2.882608 2.543774 2.927013 2.481679 17 C 3.234435 3.234544 3.342312 4.533722 4.533713 18 H 3.922022 3.474946 2.219170 2.793616 3.408502 19 H 3.474971 3.922011 3.368409 3.408146 2.793567 20 H 4.312919 4.313004 4.324793 5.517905 5.517929 21 H 2.849956 2.850144 3.429682 4.697892 4.697795 22 O 3.430269 2.944284 2.478766 3.788567 4.233867 23 O 2.944443 3.430517 3.487340 4.233807 3.788586 6 7 8 9 10 6 C 0.000000 7 H 2.245032 0.000000 8 H 3.444160 2.619063 0.000000 9 H 3.711180 4.319170 2.457505 0.000000 10 H 3.300690 4.898964 4.230372 2.559687 0.000000 11 H 2.196425 4.230270 4.898955 4.216557 2.330677 12 H 1.107144 2.457515 4.319172 4.816945 4.216360 13 H 2.183571 3.317666 4.130468 4.186896 2.916059 14 H 3.284852 4.130883 3.317923 2.528820 1.764921 15 C 2.543800 3.883525 3.316843 2.200137 2.719437 16 C 1.553288 3.316889 3.883586 3.513571 3.320463 17 C 3.342175 3.741612 3.741793 3.893369 5.011575 18 H 3.368530 4.948034 4.245670 2.538018 2.571634 19 H 2.219166 4.245739 4.948045 4.279829 3.515276 20 H 4.324700 4.745163 4.745311 4.762944 5.881773 21 H 3.429437 3.132389 3.132721 3.956897 5.368009 22 O 3.487226 4.231264 3.443035 2.765982 4.081501 23 O 2.478766 3.443205 4.231578 4.333347 4.694782 11 12 13 14 15 11 H 0.000000 12 H 2.559602 0.000000 13 H 1.764919 2.528922 0.000000 14 H 2.915914 4.187101 2.311790 0.000000 15 C 3.320913 3.513580 3.941372 3.454338 0.000000 16 C 2.719629 2.200129 3.454361 3.941321 1.557963 17 C 5.011762 3.893122 5.381251 5.381402 2.349632 18 H 3.516000 4.279944 4.477702 3.787982 1.106273 19 H 2.571754 2.538058 3.788030 4.477414 2.250528 20 H 5.882020 4.762754 6.405550 6.405649 3.171009 21 H 5.368053 3.956482 5.378144 5.378447 2.910274 22 O 4.695165 4.333189 5.177864 4.633663 1.443685 23 O 4.081605 2.765892 4.633663 5.177986 2.383897 16 17 18 19 20 16 C 0.000000 17 C 2.349619 0.000000 18 H 2.250528 3.127374 0.000000 19 H 1.106274 3.127441 2.465420 0.000000 20 H 3.171027 1.098977 3.704061 3.704194 0.000000 21 H 2.910215 1.099385 3.861483 3.861473 1.864510 22 O 2.383914 1.439741 2.019436 3.126255 2.054455 23 O 1.443680 1.439738 3.126121 2.019428 2.054446 21 22 23 21 H 0.000000 22 O 2.083790 0.000000 23 O 2.083797 2.309930 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281957 1.1668823 1.0586387 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8790413079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000819 0.000000 0.001003 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114007563927 A.U. after 11 cycles NFock= 10 Conv=0.73D-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 -0.000107280 0.000051710 0.000076855 2 6 -0.000106808 -0.000052461 0.000077151 3 6 0.000134750 0.000001814 0.000035947 4 6 0.000028755 -0.000021727 0.000184873 5 6 0.000031167 0.000020344 0.000180744 6 6 0.000134873 -0.000002064 0.000036221 7 1 -0.000052547 -0.000053036 -0.000091723 8 1 -0.000052521 0.000053079 -0.000091924 9 1 0.000016371 0.000010278 0.000003615 10 1 -0.000010534 0.000005549 0.000043032 11 1 -0.000009815 -0.000005789 0.000041568 12 1 0.000016274 -0.000010159 0.000003698 13 1 0.000026797 -0.000004785 0.000016206 14 1 0.000027559 0.000005479 0.000016739 15 6 0.000049509 -0.000006024 -0.000130610 16 6 0.000050400 0.000007332 -0.000130043 17 6 -0.000461767 -0.000000243 0.000511793 18 1 -0.000007321 -0.000000425 -0.000007913 19 1 -0.000007157 0.000000629 -0.000007839 20 1 -0.000187370 -0.000000027 0.000188486 21 1 -0.000122908 -0.000000127 -0.000158288 22 8 0.000304450 0.000197057 -0.000400541 23 8 0.000305124 -0.000196405 -0.000398047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511793 RMS 0.000141969 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 = 0.000000233 at pt 15 Maximum DWI gradient std dev = 0.087239966 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24039 NET REACTION COORDINATE UP TO THIS POINT = 4.87041 # 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 -0.649351 0.670860 1.465519 2 6 0 -0.649281 -0.670495 1.465748 3 6 0 -0.765422 -1.302431 0.094471 4 6 0 -2.078369 -0.773520 -0.548134 5 6 0 -2.078494 0.773030 -0.548348 6 6 0 -0.765591 1.302320 0.094030 7 1 0 -0.575934 1.309900 2.330808 8 1 0 -0.575795 -1.309234 2.331254 9 1 0 -0.748612 -2.408486 0.140406 10 1 0 -2.188979 -1.165787 -1.572806 11 1 0 -2.189235 1.164998 -1.573119 12 1 0 -0.748912 2.408393 0.139595 13 1 0 -2.943011 1.155654 0.022637 14 1 0 -2.942862 -1.156126 0.022899 15 6 0 0.390703 -0.779447 -0.801391 16 6 0 0.390558 0.779181 -0.801711 17 6 0 2.285272 0.000299 0.342682 18 1 0 0.372331 -1.233886 -1.809685 19 1 0 0.372017 1.233205 -1.810189 20 1 0 3.349378 0.000309 0.068314 21 1 0 2.064507 0.000556 1.420009 22 8 0 1.683358 -1.152264 -0.276736 23 8 0 1.683191 1.152448 -0.277330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341355 0.000000 3 C 2.405644 1.514343 0.000000 4 C 2.860617 2.471564 1.554515 0.000000 5 C 2.471549 2.860594 2.538683 1.546551 0.000000 6 C 1.514344 2.405647 2.604751 2.538676 1.554513 7 H 1.078187 2.162330 3.444036 3.858272 3.291726 8 H 2.162331 1.078187 2.244817 3.291746 3.858243 9 H 3.353826 2.187924 1.107136 2.217082 3.516392 10 H 3.869774 3.442208 2.196587 1.102751 2.195617 11 H 3.442200 3.869781 3.300955 2.195618 1.102750 12 H 2.187924 3.353827 3.711135 3.516390 2.217085 13 H 2.752782 3.267810 3.284696 2.189771 1.104452 14 H 3.267908 2.752847 2.183523 1.104452 2.189771 15 C 2.885131 2.496669 1.553289 2.482034 2.927653 16 C 2.496693 2.885168 2.544118 2.927590 2.482026 17 C 3.212853 3.212918 3.326477 4.520366 4.520343 18 H 3.924138 3.477005 2.219232 2.794527 3.409579 19 H 3.477023 3.924142 3.369116 3.409416 2.794461 20 H 4.288549 4.288598 4.316179 5.517178 5.517170 21 H 2.795783 2.795898 3.385753 4.651473 4.651409 22 O 3.435224 2.951195 2.481304 3.790474 4.234627 23 O 2.951305 3.435384 3.487173 4.234622 3.790473 6 7 8 9 10 6 C 0.000000 7 H 2.244817 0.000000 8 H 3.444039 2.619134 0.000000 9 H 3.711135 4.319036 2.457241 0.000000 10 H 3.300898 4.895829 4.226656 2.560088 0.000000 11 H 2.196589 4.226628 4.895829 4.216794 2.330785 12 H 1.107136 2.457239 4.319038 4.816879 4.216737 13 H 2.183521 3.309758 4.124208 4.187164 2.916006 14 H 3.284741 4.124327 3.309826 2.529218 1.764854 15 C 2.544121 3.887214 3.320882 2.199725 2.720129 16 C 1.553290 3.320910 3.887259 3.513761 3.321370 17 C 3.326388 3.722123 3.722230 3.879125 5.004775 18 H 3.369176 4.951135 4.248764 2.537530 2.573142 19 H 2.219230 4.248806 4.951151 4.280484 3.517131 20 H 4.316117 4.716140 4.716225 4.754052 5.892915 21 H 3.385597 3.084779 3.084981 3.918482 5.330050 22 O 3.487091 4.238624 3.453986 2.768859 4.083500 23 O 2.481311 3.454102 4.238821 4.332254 4.695335 11 12 13 14 15 11 H 0.000000 12 H 2.560068 0.000000 13 H 1.764853 2.529250 0.000000 14 H 2.915964 4.187222 2.311779 0.000000 15 C 3.321522 3.513758 3.941737 3.454562 0.000000 16 C 2.720158 2.199723 3.454557 3.941711 1.558628 17 C 5.004800 3.878973 5.363974 5.364043 2.346550 18 H 3.517418 4.280546 4.478705 3.788789 1.106124 19 H 2.573104 2.537559 3.788757 4.478564 2.251397 20 H 5.892965 4.753938 6.397739 6.397788 3.180906 21 H 5.330015 3.918222 5.325611 5.325746 2.888709 22 O 4.695454 4.332153 5.178745 4.635915 1.444027 23 O 4.083492 2.768817 4.635918 5.178804 2.382726 16 17 18 19 20 16 C 0.000000 17 C 2.346536 0.000000 18 H 2.251396 3.132928 0.000000 19 H 1.106124 3.132963 2.467091 0.000000 20 H 3.180912 1.098908 3.730003 3.730078 0.000000 21 H 2.888667 1.099714 3.849445 3.849432 1.864932 22 O 2.382732 1.440270 2.018759 3.124349 2.055020 23 O 1.444023 1.440266 3.124269 2.018751 2.055012 21 22 23 21 H 0.000000 22 O 2.086434 0.000000 23 O 2.086437 2.304712 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267784 1.1684719 1.0611052 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9858779879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000700 -0.000001 0.000953 Rot= 1.000000 0.000001 0.000211 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056203763 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 0.000017277 0.000008383 -0.000003373 2 6 0.000017628 -0.000007750 -0.000003234 3 6 0.000015102 -0.000001305 -0.000009779 4 6 -0.000000757 -0.000001967 0.000023333 5 6 -0.000000618 0.000001315 0.000022569 6 6 0.000014859 0.000001475 -0.000009964 7 1 0.000001860 -0.000000808 -0.000002647 8 1 0.000001924 0.000000838 -0.000002579 9 1 0.000000710 0.000000646 -0.000000553 10 1 -0.000001031 0.000000841 0.000005405 11 1 -0.000000997 -0.000000865 0.000004967 12 1 0.000000648 -0.000000597 -0.000000596 13 1 0.000003493 -0.000000669 0.000001778 14 1 0.000003820 0.000000810 0.000001754 15 6 0.000032587 -0.000007788 -0.000037306 16 6 0.000032603 0.000007893 -0.000036973 17 6 -0.000055355 -0.000001079 0.000041361 18 1 -0.000004196 0.000003709 -0.000000925 19 1 -0.000004081 -0.000003612 -0.000000946 20 1 -0.000385317 -0.000000180 0.000096787 21 1 0.000054663 -0.000000263 -0.000373403 22 8 0.000127812 0.000217632 0.000141392 23 8 0.000127365 -0.000216658 0.000142934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385317 RMS 0.000083403 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 = 0.000000820 at pt 21 Maximum DWI gradient std dev = 0.421411425 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25117 NET REACTION COORDINATE UP TO THIS POINT = 5.12158 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000364 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 -0.639541 0.709810 1.445222 2 6 0 -0.639482 -0.709371 1.445411 3 6 0 -1.040697 -1.360570 0.299737 4 6 0 -2.117972 -0.771347 -0.578439 5 6 0 -2.118384 0.770986 -0.578315 6 6 0 -1.041080 1.360659 0.299482 7 1 0 -0.165556 1.247175 2.261543 8 1 0 -0.165553 -1.246477 2.261936 9 1 0 -0.875470 -2.431134 0.185221 10 1 0 -2.051763 -1.157389 -1.612141 11 1 0 -2.052912 1.157280 -1.611960 12 1 0 -0.875849 2.431159 0.184475 13 1 0 -3.094284 1.135610 -0.189627 14 1 0 -3.093839 -1.136583 -0.190268 15 6 0 0.597426 -0.692962 -0.971126 16 6 0 0.597322 0.692355 -0.971595 17 6 0 2.367155 0.000317 0.324290 18 1 0 0.242763 -1.421766 -1.674312 19 1 0 0.242137 1.420654 -1.675017 20 1 0 3.412612 0.000321 -0.008338 21 1 0 2.200427 0.000670 1.409387 22 8 0 1.711591 -1.164608 -0.246933 23 8 0 1.711336 1.164730 -0.247707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419181 0.000000 3 C 2.399903 1.377535 0.000000 4 C 2.911148 2.507138 1.509602 0.000000 5 C 2.507074 2.911026 2.544782 1.542332 0.000000 6 C 1.377519 2.399887 2.721229 2.544777 1.509578 7 H 1.086188 2.172268 3.378593 3.993977 3.479237 8 H 2.172267 1.086188 2.151538 3.479283 3.993836 9 H 3.392461 2.146681 1.089275 2.209498 3.518720 10 H 3.850749 3.397629 2.172283 1.105419 2.189032 11 H 3.397677 3.850933 3.319448 2.189064 1.105410 12 H 2.146710 3.392455 3.797060 3.518657 2.209506 13 H 2.979900 3.478988 3.269192 2.177349 1.111941 14 H 3.479593 2.980239 2.122655 1.111931 2.177363 15 C 3.055584 2.714749 2.178128 2.744764 3.110155 16 C 2.714984 3.055559 2.917858 3.109633 2.745161 17 C 3.286349 3.286402 3.669615 4.639692 4.639901 18 H 3.879892 3.319418 2.355395 2.682732 3.403583 19 H 3.319419 3.879604 3.644245 3.402567 2.682701 20 H 4.363044 4.363085 4.666786 5.613184 5.613440 21 H 2.927385 2.927548 3.686351 4.816226 4.816272 22 O 3.450312 2.932374 2.812888 3.863949 4.304073 23 O 2.932505 3.450399 3.774987 4.303647 3.864077 6 7 8 9 10 6 C 0.000000 7 H 2.151536 0.000000 8 H 3.378599 2.493652 0.000000 9 H 3.797128 4.283112 2.494020 0.000000 10 H 3.319088 4.934078 4.309778 2.497319 0.000000 11 H 2.172274 4.309782 4.934292 4.182457 2.314669 12 H 1.089264 2.494102 4.283149 4.862292 4.181898 13 H 2.122621 3.820750 4.501329 4.217264 2.892791 14 H 3.269540 4.502057 3.821025 2.595769 1.762974 15 C 2.918305 3.846612 3.367670 2.554957 2.764922 16 C 2.178676 3.367936 3.846657 3.641912 3.293858 17 C 3.669770 3.423775 3.423971 4.055355 4.961540 18 H 3.644997 4.772937 3.961249 2.393143 2.310543 19 H 2.355608 3.961415 4.772776 4.421063 3.451411 20 H 4.666974 4.417046 4.417229 4.933263 5.811357 21 H 3.686303 2.806746 2.807148 4.107723 5.343393 22 O 3.775281 3.953838 3.134453 2.912684 4.003333 23 O 2.813112 3.134623 3.954104 4.450756 4.627616 11 12 13 14 15 11 H 0.000000 12 H 2.497083 0.000000 13 H 1.762940 2.596122 0.000000 14 H 2.892498 4.217664 2.272193 0.000000 15 C 3.295202 3.642263 4.193226 3.798944 0.000000 16 C 2.765857 2.555420 3.799462 4.192870 1.385317 17 C 4.962320 4.055319 5.601814 5.601764 2.300147 18 H 3.453330 4.421697 4.458738 3.662871 1.073038 19 H 2.310973 2.393475 3.663242 4.457878 2.255895 20 H 5.812238 4.933259 6.607681 6.607537 3.054975 21 H 5.343892 4.107452 5.646141 5.646370 2.952555 22 O 4.628817 4.450899 5.328295 4.805846 1.410061 23 O 4.003849 2.912756 4.806059 5.328137 2.283670 16 17 18 19 20 16 C 0.000000 17 C 2.300118 0.000000 18 H 2.255888 3.244960 0.000000 19 H 1.073022 3.245040 2.842420 0.000000 20 H 3.054935 1.097097 3.853017 3.853189 0.000000 21 H 2.952533 1.097832 3.919817 3.919796 1.865298 22 O 2.283647 1.453654 2.064218 3.298833 2.075442 23 O 1.410028 1.453663 3.298767 2.064280 2.075448 21 22 23 21 H 0.000000 22 O 2.083321 0.000000 23 O 2.083317 2.329339 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9491434 1.0783609 0.9917139 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9759303715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.005469 0.000000 -0.004295 Rot= 1.000000 -0.000002 -0.000502 -0.000001 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710936084545E-02 A.U. after 18 cycles NFock= 17 Conv=0.52D-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=3.40D-05 Max=5.22D-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=6.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.72D-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 -0.000558290 0.002571363 -0.000965372 2 6 -0.000551505 -0.002568169 -0.000958991 3 6 -0.008159508 -0.003123891 0.007061025 4 6 0.000338076 0.000035454 0.000154997 5 6 0.000332595 -0.000033680 0.000155223 6 6 -0.008143639 0.003118695 0.007056270 7 1 0.000524273 -0.000158530 -0.000255557 8 1 0.000523052 0.000158441 -0.000255378 9 1 -0.000201958 -0.000070883 0.000085334 10 1 0.000256593 -0.000030538 0.000068568 11 1 0.000262408 0.000026880 0.000064454 12 1 -0.000203114 0.000069906 0.000088093 13 1 -0.000120123 -0.000068802 -0.000229956 14 1 -0.000120602 0.000070033 -0.000230979 15 6 0.007929519 0.002575853 -0.007696517 16 6 0.007911505 -0.002574355 -0.007692079 17 6 0.000645205 -0.000001479 0.000359599 18 1 -0.000590523 -0.000100072 0.000960279 19 1 -0.000585371 0.000103291 0.000963458 20 1 0.000045321 0.000000170 0.000033501 21 1 0.000014550 -0.000000276 0.000020369 22 8 0.000228667 -0.000326612 0.000608824 23 8 0.000222871 0.000327201 0.000604833 ------------------------------------------------------------------- Cartesian Forces: Max 0.008159508 RMS 0.002772554 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 = 0.000018534 at pt 19 Maximum DWI gradient std dev = 0.028439975 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.25777 # 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 -0.640611 0.714334 1.443254 2 6 0 -0.640546 -0.713896 1.443447 3 6 0 -1.053965 -1.365401 0.311811 4 6 0 -2.117593 -0.771301 -0.578142 5 6 0 -2.118004 0.770941 -0.578026 6 6 0 -1.054326 1.365484 0.311542 7 1 0 -0.155168 1.244725 2.257433 8 1 0 -0.155174 -1.244028 2.257835 9 1 0 -0.880152 -2.433341 0.187443 10 1 0 -2.046637 -1.157744 -1.611167 11 1 0 -2.047715 1.157583 -1.611019 12 1 0 -0.880546 2.433366 0.186726 13 1 0 -3.097092 1.134324 -0.194545 14 1 0 -3.096656 -1.135271 -0.195168 15 6 0 0.610638 -0.687852 -0.983576 16 6 0 0.610511 0.687251 -0.984032 17 6 0 2.368184 0.000317 0.324864 18 1 0 0.230432 -1.427555 -1.660068 19 1 0 0.229853 1.426488 -1.660754 20 1 0 3.413627 0.000325 -0.007641 21 1 0 2.200730 0.000666 1.409814 22 8 0 1.711993 -1.165040 -0.246177 23 8 0 1.711734 1.165162 -0.246953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428230 0.000000 3 C 2.403398 1.369662 0.000000 4 C 2.911122 2.504353 1.508733 0.000000 5 C 2.504290 2.911009 2.547144 1.542242 0.000000 6 C 1.369645 2.403381 2.730884 2.547141 1.508716 7 H 1.086212 2.175859 3.377282 3.994491 3.480952 8 H 2.175861 1.086210 2.146990 3.480995 3.994359 9 H 3.397396 2.142766 1.089117 2.209018 3.519324 10 H 3.848516 3.391867 2.174020 1.105221 2.189131 11 H 3.391902 3.848678 3.324193 2.189135 1.105218 12 H 2.142779 3.397382 3.804779 3.519261 2.209028 13 H 2.982126 3.483324 3.267933 2.176688 1.112528 14 H 3.483909 2.982464 2.117209 1.112522 2.176691 15 C 3.069407 2.730675 2.215401 2.759454 3.120582 16 C 2.730889 3.069366 2.943308 3.120044 2.759825 17 C 3.288384 3.288433 3.684625 4.640368 4.640577 18 H 3.870014 3.301472 2.354112 2.667293 3.394016 19 H 3.301475 3.869742 3.651553 3.393056 2.667297 20 H 4.364832 4.364870 4.682589 5.613847 5.614101 21 H 2.929788 2.929945 3.696591 4.816204 4.816253 22 O 3.452676 2.931348 2.828784 3.864060 4.304302 23 O 2.931480 3.452757 3.790126 4.303873 3.864183 6 7 8 9 10 6 C 0.000000 7 H 2.146988 0.000000 8 H 3.377288 2.488753 0.000000 9 H 3.804840 4.282363 2.495311 0.000000 10 H 3.323879 4.931083 4.307465 2.494561 0.000000 11 H 2.174003 4.307464 4.931275 4.182392 2.315327 12 H 1.089106 2.495369 4.282392 4.866707 4.181896 13 H 2.117180 3.831357 4.508392 4.217697 2.892032 14 H 3.268278 4.509100 3.831627 2.596973 1.762980 15 C 2.943743 3.850383 3.376765 2.576912 2.770520 16 C 2.215895 3.377000 3.850429 3.651372 3.295108 17 C 3.684756 3.413309 3.413518 4.061190 4.957819 18 H 3.652247 4.757791 3.941108 2.378718 2.293519 19 H 2.354312 3.941251 4.757650 4.421111 3.444287 20 H 4.682749 4.406290 4.406488 4.939365 5.807487 21 H 3.696527 2.795781 2.796191 4.112227 5.339323 22 O 3.790398 3.944784 3.124520 2.918189 3.998818 23 O 2.828980 3.124676 3.945060 4.455984 4.624102 11 12 13 14 15 11 H 0.000000 12 H 2.494352 0.000000 13 H 1.762990 2.597297 0.000000 14 H 2.891728 4.218074 2.269595 0.000000 15 C 3.296385 3.651744 4.205967 3.816517 0.000000 16 C 2.771370 2.577371 3.816999 4.205589 1.375103 17 C 4.958535 4.061165 5.605800 5.605753 2.296641 18 H 3.446055 4.421722 4.447852 3.647036 1.072081 19 H 2.293926 2.379069 3.647422 4.447045 2.252554 20 H 5.808298 4.939371 6.611380 6.611243 3.046766 21 H 5.339773 4.111962 5.650315 5.650541 2.954787 22 O 4.625232 4.456141 5.330763 4.809011 1.408704 23 O 3.999273 2.918276 4.809210 5.330599 2.277869 16 17 18 19 20 16 C 0.000000 17 C 2.296628 0.000000 18 H 2.252529 3.247885 0.000000 19 H 1.072066 3.247938 2.854043 0.000000 20 H 3.046747 1.097046 3.860322 3.860458 0.000000 21 H 2.954775 1.097797 3.917405 3.917360 1.865557 22 O 2.277866 1.454212 2.064709 3.303601 2.076183 23 O 1.408679 1.454223 3.303533 2.064726 2.076188 21 22 23 21 H 0.000000 22 O 2.083277 0.000000 23 O 2.083278 2.330202 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9432358 1.0746439 0.9886624 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7312425518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000082 0.000000 0.000201 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.943332075769E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-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=7.75D-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=4.44D-07 Max=5.36D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.40D-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=9.68D-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 -0.000815805 0.003499132 -0.001257381 2 6 -0.000815326 -0.003501075 -0.001256240 3 6 -0.012854699 -0.004907674 0.010921051 4 6 0.000217533 0.000012305 0.000403224 5 6 0.000221180 -0.000012407 0.000396977 6 6 -0.012840963 0.004905911 0.010911055 7 1 0.000810689 -0.000217731 -0.000354948 8 1 0.000810529 0.000217716 -0.000354516 9 1 -0.000468257 -0.000198157 0.000241225 10 1 0.000460577 -0.000026063 0.000100235 11 1 0.000461761 0.000025019 0.000099216 12 1 -0.000468750 0.000198474 0.000241742 13 1 -0.000250899 -0.000119508 -0.000449929 14 1 -0.000251221 0.000120361 -0.000448800 15 6 0.012487315 0.003632796 -0.012143233 16 6 0.012473993 -0.003632099 -0.012132268 17 6 0.001063747 0.000001203 0.000593952 18 1 -0.000829851 -0.000273251 0.001215326 19 1 -0.000828909 0.000273925 0.001214916 20 1 0.000084024 0.000000219 0.000058638 21 1 0.000031159 -0.000000166 0.000033747 22 8 0.000651472 -0.000533794 0.000981887 23 8 0.000650698 0.000534865 0.000984122 ------------------------------------------------------------------- Cartesian Forces: Max 0.012854699 RMS 0.004325883 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 = 0.000015893 at pt 45 Maximum DWI gradient std dev = 0.018910635 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25774 NET REACTION COORDINATE UP TO THIS POINT = 0.51552 # 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 -0.641498 0.717993 1.441919 2 6 0 -0.641433 -0.717556 1.442114 3 6 0 -1.067629 -1.370547 0.323485 4 6 0 -2.117540 -0.771305 -0.577636 5 6 0 -2.117947 0.770944 -0.577527 6 6 0 -1.067976 1.370628 0.323206 7 1 0 -0.144946 1.242310 2.253417 8 1 0 -0.144954 -1.241613 2.253823 9 1 0 -0.887114 -2.436289 0.191295 10 1 0 -2.040501 -1.157946 -1.610029 11 1 0 -2.041569 1.157776 -1.609895 12 1 0 -0.887514 2.436315 0.190583 13 1 0 -3.100786 1.132810 -0.200770 14 1 0 -3.100354 -1.133748 -0.201382 15 6 0 0.624008 -0.683895 -0.996466 16 6 0 0.623868 0.683293 -0.996910 17 6 0 2.369338 0.000318 0.325503 18 1 0 0.220121 -1.432722 -1.647455 19 1 0 0.219552 1.431657 -1.648146 20 1 0 3.414793 0.000328 -0.006856 21 1 0 2.201165 0.000664 1.410292 22 8 0 1.712645 -1.165477 -0.245385 23 8 0 1.712385 1.165600 -0.246159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435549 0.000000 3 C 2.407173 1.363587 0.000000 4 C 2.911239 2.502233 1.507788 0.000000 5 C 2.502172 2.911129 2.549701 1.542249 0.000000 6 C 1.363574 2.407157 2.741175 2.549702 1.507773 7 H 1.086279 2.178483 3.376834 3.995076 3.482694 8 H 2.178485 1.086278 2.143399 3.482736 3.994951 9 H 3.402040 2.139847 1.088974 2.208478 3.520281 10 H 3.845873 3.386282 2.174892 1.105107 2.189218 11 H 3.386322 3.846038 3.328503 2.189219 1.105104 12 H 2.139859 3.402027 3.813438 3.520221 2.208488 13 H 2.986402 3.488745 3.267318 2.175880 1.113044 14 H 3.489320 2.986735 2.112706 1.113039 2.175882 15 C 3.084237 2.747571 2.252865 2.774734 3.132154 16 C 2.747771 3.084186 2.970331 3.131608 2.775088 17 C 3.290377 3.290427 3.700273 4.641459 4.641665 18 H 3.861631 3.286209 2.355158 2.654551 3.386363 19 H 3.286218 3.861362 3.660124 3.385414 2.654556 20 H 4.366634 4.366675 4.698993 5.614973 5.615223 21 H 2.931944 2.932101 3.707612 4.816535 4.816584 22 O 3.454916 2.930865 2.845275 3.864723 4.305053 23 O 2.930995 3.454997 3.805919 4.304626 3.864842 6 7 8 9 10 6 C 0.000000 7 H 2.143400 0.000000 8 H 3.376841 2.483923 0.000000 9 H 3.813493 4.281968 2.496412 0.000000 10 H 3.328197 4.927532 4.304585 2.491833 0.000000 11 H 2.174872 4.304591 4.927731 4.182625 2.315722 12 H 1.088965 2.496465 4.281998 4.872604 4.182141 13 H 2.112682 3.843438 4.516620 4.218119 2.890983 14 H 3.267668 4.517314 3.843704 2.597930 1.762998 15 C 2.970760 3.855295 3.386257 2.600991 2.775031 16 C 2.253325 3.386473 3.855337 3.664245 3.296201 17 C 3.700390 3.403090 3.403304 4.069342 4.953235 18 H 3.660802 4.744035 3.922980 2.369412 2.277567 19 H 2.355352 3.923124 4.743901 4.423715 3.437344 20 H 4.699137 4.395805 4.396008 4.948007 5.802758 21 H 3.707538 2.785100 2.785511 4.118514 5.334458 22 O 3.806177 3.936000 3.114886 2.926499 3.993546 23 O 2.845457 3.115035 3.936280 4.463448 4.619866 11 12 13 14 15 11 H 0.000000 12 H 2.491631 0.000000 13 H 1.763008 2.598242 0.000000 14 H 2.890678 4.218490 2.266559 0.000000 15 C 3.297476 3.664628 4.219911 3.834763 0.000000 16 C 2.775867 2.601442 3.835226 4.219519 1.367188 17 C 4.953945 4.069320 5.610861 5.610815 2.293889 18 H 3.439089 4.424329 4.438838 3.634015 1.071286 19 H 2.277969 2.369780 3.634399 4.438041 2.250296 20 H 5.803560 4.948016 6.616109 6.615975 3.039074 21 H 5.334906 4.118255 5.655790 5.656013 2.957791 22 O 4.620986 4.463609 5.334158 4.813305 1.407542 23 O 3.993997 2.926591 4.813497 5.333992 2.273358 16 17 18 19 20 16 C 0.000000 17 C 2.293882 0.000000 18 H 2.250276 3.250431 0.000000 19 H 1.071274 3.250477 2.864379 0.000000 20 H 3.039064 1.097014 3.866670 3.866795 0.000000 21 H 2.957781 1.097747 3.915220 3.915172 1.865798 22 O 2.273362 1.454730 2.065151 3.307895 2.076851 23 O 1.407521 1.454739 3.307834 2.065165 2.076853 21 22 23 21 H 0.000000 22 O 2.083220 0.000000 23 O 2.083221 2.331078 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9365389 1.0704948 0.9853143 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4383729251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000087 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124582446353E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=7.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=4.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.20D-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=7.36D-08 Max=5.81D-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 -0.000804126 0.003332322 -0.000939985 2 6 -0.000804278 -0.003333986 -0.000937991 3 6 -0.015283599 -0.005904688 0.012427614 4 6 -0.000158716 -0.000043381 0.000704245 5 6 -0.000154769 0.000043471 0.000697481 6 6 -0.015268510 0.005902801 0.012417079 7 1 0.000914945 -0.000235027 -0.000388522 8 1 0.000914830 0.000235035 -0.000388151 9 1 -0.000777081 -0.000312216 0.000450076 10 1 0.000622047 -0.000013372 0.000130502 11 1 0.000622766 0.000012593 0.000129239 12 1 -0.000777411 0.000312406 0.000450448 13 1 -0.000375199 -0.000156720 -0.000649272 14 1 -0.000375518 0.000157478 -0.000648428 15 6 0.014695919 0.003234757 -0.014510300 16 6 0.014682172 -0.003235701 -0.014498662 17 6 0.001359729 0.000001540 0.000756222 18 1 -0.000758666 -0.000307319 0.001161457 19 1 -0.000757798 0.000307570 0.001160804 20 1 0.000114084 0.000000242 0.000078991 21 1 0.000047691 -0.000000182 0.000044459 22 8 0.001161097 -0.000628273 0.001174656 23 8 0.001160389 0.000630648 0.001178038 ------------------------------------------------------------------- Cartesian Forces: Max 0.015283599 RMS 0.005055069 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 = 0.000010541 at pt 45 Maximum DWI gradient std dev = 0.010353882 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.77328 # 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 -0.642227 0.720883 1.441122 2 6 0 -0.642163 -0.720448 1.441318 3 6 0 -1.081572 -1.375861 0.334804 4 6 0 -2.117877 -0.771358 -0.576906 5 6 0 -2.118280 0.770998 -0.576803 6 6 0 -1.081906 1.375941 0.334516 7 1 0 -0.135154 1.240019 2.249572 8 1 0 -0.135162 -1.239321 2.249982 9 1 0 -0.896713 -2.440008 0.197064 10 1 0 -2.033384 -1.157982 -1.608688 11 1 0 -2.034446 1.157804 -1.608568 12 1 0 -0.897114 2.440037 0.196355 13 1 0 -3.105376 1.131149 -0.208358 14 1 0 -3.104947 -1.132079 -0.208963 15 6 0 0.637470 -0.680980 -1.009695 16 6 0 0.637318 0.680378 -1.010129 17 6 0 2.370614 0.000320 0.326206 18 1 0 0.212453 -1.437124 -1.637197 19 1 0 0.211893 1.436058 -1.637896 20 1 0 3.416129 0.000331 -0.005933 21 1 0 2.201720 0.000662 1.410820 22 8 0 1.713577 -1.165908 -0.244586 23 8 0 1.713317 1.166033 -0.245357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441331 0.000000 3 C 2.411078 1.359051 0.000000 4 C 2.911488 2.500711 1.506840 0.000000 5 C 2.500653 2.911383 2.552409 1.542356 0.000000 6 C 1.359041 2.411064 2.751802 2.552415 1.506828 7 H 1.086378 2.180313 3.377110 3.995724 3.484418 8 H 2.180315 1.086378 2.140618 3.484458 3.995605 9 H 3.406417 2.137721 1.088832 2.207865 3.521599 10 H 3.842758 3.380750 2.174989 1.105075 2.189282 11 H 3.380795 3.842927 3.332284 2.189281 1.105072 12 H 2.137733 3.406406 3.822862 3.521542 2.207875 13 H 2.992691 3.495320 3.267400 2.174975 1.113471 14 H 3.495889 2.993021 2.109302 1.113467 2.174976 15 C 3.099895 2.765227 2.290337 2.790594 3.144805 16 C 2.765412 3.099835 2.998591 3.144252 2.790933 17 C 3.292334 3.292386 3.716388 4.643022 4.643225 18 H 3.855324 3.274332 2.359458 2.645354 3.381207 19 H 3.274346 3.855060 3.670352 3.380268 2.645360 20 H 4.368458 4.368500 4.715859 5.616649 5.616895 21 H 2.933884 2.934042 3.719225 4.817260 4.817309 22 O 3.457080 2.930907 2.862278 3.866025 4.306403 23 O 2.931034 3.457162 3.822201 4.305980 3.866141 6 7 8 9 10 6 C 0.000000 7 H 2.140620 0.000000 8 H 3.377118 2.479340 0.000000 9 H 3.822912 4.281981 2.497215 0.000000 10 H 3.331984 4.923399 4.301070 2.489248 0.000000 11 H 2.174969 4.301083 4.923606 4.183181 2.315786 12 H 1.088824 2.497264 4.282013 4.880046 4.182706 13 H 2.109281 3.856876 4.526007 4.218498 2.889673 14 H 3.267756 4.526689 3.857141 2.598430 1.762994 15 C 2.999013 3.861348 3.396204 2.627578 2.778451 16 C 2.290766 3.396404 3.861385 3.680676 3.297043 17 C 3.716489 3.393385 3.393603 4.080110 4.947795 18 H 3.671015 4.732325 3.907701 2.366546 2.263298 19 H 2.359648 3.907848 4.732198 4.429444 3.430913 20 H 4.715987 4.385857 4.386065 4.959543 5.797216 21 H 3.719142 2.774975 2.775387 4.126786 5.328789 22 O 3.822444 3.927736 3.105817 2.938027 3.987550 23 O 2.862444 3.105960 3.928018 4.473424 4.614920 11 12 13 14 15 11 H 0.000000 12 H 2.489054 0.000000 13 H 1.763005 2.598730 0.000000 14 H 2.889365 4.218865 2.263228 0.000000 15 C 3.298320 3.681068 4.234956 3.853615 0.000000 16 C 2.779279 2.628020 3.854062 4.234550 1.361358 17 C 4.948502 4.080089 5.617027 5.616983 2.291852 18 H 3.432642 4.430061 4.432335 3.624644 1.070586 19 H 2.263697 2.366928 3.625027 4.431547 2.248912 20 H 5.798013 4.959553 6.621915 6.621783 3.031941 21 H 5.329238 4.126530 5.662597 5.662819 2.961487 22 O 4.616033 4.473587 5.338548 4.818775 1.406610 23 O 3.988000 2.938120 4.818961 5.338381 2.270048 16 17 18 19 20 16 C 0.000000 17 C 2.291851 0.000000 18 H 2.248898 3.252516 0.000000 19 H 1.070575 3.252555 2.873183 0.000000 20 H 3.031941 1.097005 3.871801 3.871918 0.000000 21 H 2.961479 1.097685 3.913416 3.913367 1.866006 22 O 2.270057 1.455193 2.065503 3.311585 2.077439 23 O 1.406595 1.455201 3.311532 2.065515 2.077440 21 22 23 21 H 0.000000 22 O 2.083155 0.000000 23 O 2.083158 2.331941 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291986 1.0659238 0.9816868 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.0991188521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000091 0.000000 0.000152 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157720295790E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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=6.99D-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=5.65D-06 Max=8.61D-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=3.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.05D-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 -0.000714152 0.002769324 -0.000530653 2 6 -0.000714844 -0.002770767 -0.000528296 3 6 -0.016176399 -0.006192264 0.012704177 4 6 -0.000637567 -0.000098750 0.000982323 5 6 -0.000633436 0.000099047 0.000975355 6 6 -0.016161397 0.006190275 0.012693744 7 1 0.000906874 -0.000226967 -0.000383414 8 1 0.000906819 0.000226992 -0.000383066 9 1 -0.001065745 -0.000401256 0.000656973 10 1 0.000738791 0.000006177 0.000156838 11 1 0.000739218 -0.000006799 0.000155491 12 1 -0.001065854 0.000401426 0.000657193 13 1 -0.000468720 -0.000171376 -0.000806328 14 1 -0.000469021 0.000172099 -0.000805729 15 6 0.015445404 0.002472586 -0.015424431 16 6 0.015432522 -0.002474819 -0.015413140 17 6 0.001547263 0.000001703 0.000853416 18 1 -0.000543200 -0.000282054 0.000936567 19 1 -0.000542441 0.000282115 0.000935797 20 1 0.000136496 0.000000265 0.000097503 21 1 0.000059882 -0.000000182 0.000051479 22 8 0.001640282 -0.000631577 0.001207063 23 8 0.001639226 0.000634799 0.001211139 ------------------------------------------------------------------- Cartesian Forces: Max 0.016176399 RMS 0.005287897 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 = 0.000006422 at pt 34 Maximum DWI gradient std dev = 0.007216097 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 1.03105 # 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 -0.642844 0.723144 1.440716 2 6 0 -0.642780 -0.722711 1.440915 3 6 0 -1.095656 -1.381148 0.345839 4 6 0 -2.118628 -0.771451 -0.575963 5 6 0 -2.119027 0.771091 -0.575866 6 6 0 -1.095977 1.381226 0.345542 7 1 0 -0.125966 1.237892 2.245926 8 1 0 -0.125975 -1.237194 2.246341 9 1 0 -0.908946 -2.444401 0.204766 10 1 0 -2.025357 -1.157819 -1.607127 11 1 0 -2.026416 1.157635 -1.607020 12 1 0 -0.909348 2.444432 0.204059 13 1 0 -3.110726 1.129482 -0.217205 14 1 0 -3.110301 -1.130405 -0.217804 15 6 0 0.650966 -0.678871 -1.023110 16 6 0 0.650803 0.678266 -1.023534 17 6 0 2.372001 0.000321 0.326965 18 1 0 0.207569 -1.440754 -1.629574 19 1 0 0.207017 1.439686 -1.630280 20 1 0 3.417640 0.000334 -0.004835 21 1 0 2.202362 0.000660 1.411392 22 8 0 1.714785 -1.166311 -0.243818 23 8 0 1.714524 1.166438 -0.244587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445855 0.000000 3 C 2.414921 1.355665 0.000000 4 C 2.911829 2.499659 1.505961 0.000000 5 C 2.499604 2.911727 2.555183 1.542543 0.000000 6 C 1.355657 2.414907 2.762374 2.555192 1.505951 7 H 1.086504 2.181537 3.377869 3.996401 3.486073 8 H 2.181538 1.086504 2.138436 3.486112 3.996287 9 H 3.410532 2.136147 1.088701 2.207177 3.523220 10 H 3.839103 3.375114 2.174464 1.105114 2.189285 11 H 3.375167 3.839278 3.335475 2.189282 1.105112 12 H 2.136159 3.410522 3.832737 3.523166 2.207187 13 H 3.000709 3.502961 3.268147 2.174054 1.113799 14 H 3.503523 3.001036 2.106978 1.113795 2.174055 15 C 3.116092 2.783364 2.327639 2.806984 3.158367 16 C 2.783535 3.116023 3.027621 3.157808 2.807309 17 C 3.294269 3.294323 3.732755 4.645069 4.645270 18 H 3.851278 3.265973 2.367320 2.639935 3.378700 19 H 3.265993 3.851019 3.682269 3.377771 2.639941 20 H 4.370309 4.370354 4.733001 5.618905 5.619148 21 H 2.935650 2.935809 3.731182 4.818370 4.818419 22 O 3.459207 2.931420 2.879658 3.867983 4.308353 23 O 2.931542 3.459289 3.838738 4.307932 3.868096 6 7 8 9 10 6 C 0.000000 7 H 2.138440 0.000000 8 H 3.377878 2.475085 0.000000 9 H 3.832783 4.282368 2.497682 0.000000 10 H 3.335178 4.918652 4.296878 2.486891 0.000000 11 H 2.174445 4.296900 4.918869 4.184015 2.315454 12 H 1.088694 2.497728 4.282400 4.888833 4.183549 13 H 2.106959 3.871377 4.536402 4.218831 2.888192 14 H 3.268508 4.537075 3.871642 2.598291 1.762972 15 C 3.028038 3.868359 3.406562 2.656709 2.780858 16 C 2.328038 3.406747 3.868391 3.700350 3.297518 17 C 3.732843 3.384352 3.384573 4.093436 4.941535 18 H 3.682918 4.722911 3.895562 2.370383 2.250893 19 H 2.367505 3.895712 4.722791 4.438345 3.425064 20 H 4.733113 4.376599 4.376811 4.973932 5.790930 21 H 3.731091 2.765557 2.765968 4.136969 5.322325 22 O 3.838968 3.920126 3.097469 2.952746 3.980873 23 O 2.879809 3.097607 3.920409 4.485830 4.609273 11 12 13 14 15 11 H 0.000000 12 H 2.486704 0.000000 13 H 1.762983 2.598581 0.000000 14 H 2.887881 4.219196 2.259886 0.000000 15 C 3.298800 3.700749 4.250876 3.872922 0.000000 16 C 2.781682 2.657141 3.873354 4.250458 1.357137 17 C 4.942241 4.093414 5.624182 5.624140 2.290408 18 H 3.426781 4.438962 4.428542 3.619070 1.069984 19 H 2.251292 2.370777 3.619451 4.427759 2.248117 20 H 5.791726 4.973939 6.628698 6.628569 3.025341 21 H 5.322778 4.136715 5.670580 5.670800 2.965703 22 O 4.610383 4.485993 5.343869 4.825290 1.405918 23 O 3.981324 2.952839 4.825470 5.343701 2.267691 16 17 18 19 20 16 C 0.000000 17 C 2.290411 0.000000 18 H 2.248107 3.254153 0.000000 19 H 1.069975 3.254188 2.880440 0.000000 20 H 3.025347 1.097019 3.875702 3.875810 0.000000 21 H 2.965695 1.097615 3.912077 3.912028 1.866172 22 O 2.267703 1.455595 2.065754 3.314644 2.077952 23 O 1.405907 1.455601 3.314597 2.065766 2.077951 21 22 23 21 H 0.000000 22 O 2.083092 0.000000 23 O 2.083096 2.332749 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214706 1.0609869 0.9778331 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7223809998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191379185000E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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=6.60D-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=2.87D-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 -0.000621446 0.002157532 -0.000198662 2 6 -0.000622497 -0.002158788 -0.000196126 3 6 -0.016123486 -0.005982186 0.012356110 4 6 -0.001112999 -0.000137141 0.001203569 5 6 -0.001108838 0.000137626 0.001196646 6 6 -0.016109325 0.005980196 0.012346283 7 1 0.000834782 -0.000205138 -0.000356776 8 1 0.000834763 0.000205178 -0.000356451 9 1 -0.001303762 -0.000457376 0.000833705 10 1 0.000812994 0.000027928 0.000179770 11 1 0.000813259 -0.000028435 0.000178377 12 1 -0.001303656 0.000457516 0.000833796 13 1 -0.000525135 -0.000164223 -0.000913412 14 1 -0.000525398 0.000164932 -0.000912997 15 6 0.015348246 0.001755676 -0.015400924 16 6 0.015336911 -0.001758805 -0.015390606 17 6 0.001651988 0.000001735 0.000902713 18 1 -0.000283031 -0.000231916 0.000647669 19 1 -0.000282372 0.000231880 0.000646902 20 1 0.000152448 0.000000285 0.000115228 21 1 0.000065414 -0.000000171 0.000055114 22 8 0.002036370 -0.000568520 0.001112789 23 8 0.002034771 0.000572215 0.001117283 ------------------------------------------------------------------- Cartesian Forces: Max 0.016123486 RMS 0.005232879 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 = 0.000003880 at pt 34 Maximum DWI gradient std dev = 0.005227307 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.28884 # 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 -0.643389 0.724907 1.440585 2 6 0 -0.643326 -0.724475 1.440785 3 6 0 -1.109785 -1.386251 0.356646 4 6 0 -2.119794 -0.771570 -0.574824 5 6 0 -2.120190 0.771210 -0.574733 6 6 0 -1.110094 1.386327 0.356341 7 1 0 -0.117521 1.235959 2.242513 8 1 0 -0.117530 -1.235260 2.242930 9 1 0 -0.923698 -2.449329 0.214319 10 1 0 -2.016528 -1.157443 -1.605327 11 1 0 -2.017584 1.157255 -1.605235 12 1 0 -0.924098 2.449361 0.213612 13 1 0 -3.116672 1.127946 -0.227142 14 1 0 -3.116249 -1.128862 -0.227738 15 6 0 0.664464 -0.677353 -1.036576 16 6 0 0.664292 0.676745 -1.036992 17 6 0 2.373492 0.000323 0.327775 18 1 0 0.205429 -1.443652 -1.624665 19 1 0 0.204884 1.442582 -1.625378 20 1 0 3.419325 0.000337 -0.003522 21 1 0 2.203041 0.000658 1.411998 22 8 0 1.716258 -1.166667 -0.243126 23 8 0 1.715996 1.166796 -0.243891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449382 0.000000 3 C 2.418561 1.353104 0.000000 4 C 2.912230 2.498971 1.505187 0.000000 5 C 2.498918 2.912132 2.557933 1.542780 0.000000 6 C 1.353098 2.418548 2.772578 2.557945 1.505178 7 H 1.086646 2.182324 3.378915 3.997081 3.487628 8 H 2.182325 1.086646 2.136688 3.487665 3.996974 9 H 3.414393 2.134936 1.088587 2.206415 3.525063 10 H 3.834883 3.369264 2.173447 1.105214 2.189195 11 H 3.369325 3.835066 3.338038 2.189192 1.105212 12 H 2.134948 3.414385 3.842767 3.525013 2.206426 13 H 3.010129 3.511535 3.269494 2.173202 1.114027 14 H 3.512092 3.010455 2.105623 1.114023 2.173203 15 C 3.132593 2.801759 2.364648 2.823860 3.172685 16 C 2.801916 3.132517 3.057046 3.172121 2.824172 17 C 3.296201 3.296258 3.749219 4.647593 4.647792 18 H 3.849532 3.261072 2.378797 2.638281 3.378828 19 H 3.261097 3.849280 3.695818 3.377907 2.638288 20 H 4.372196 4.372244 4.750283 5.621750 5.621989 21 H 2.937264 2.937423 3.743275 4.819824 4.819873 22 O 3.461339 2.932359 2.897320 3.870585 4.310878 23 O 2.932477 3.461422 3.855351 4.310460 3.870694 6 7 8 9 10 6 C 0.000000 7 H 2.136693 0.000000 8 H 3.378924 2.471219 0.000000 9 H 3.842808 4.283088 2.497826 0.000000 10 H 3.337743 4.913295 4.292008 2.484825 0.000000 11 H 2.173429 4.292039 4.913524 4.185070 2.314699 12 H 1.088580 2.497869 4.283121 4.898690 4.184612 13 H 2.105604 3.886614 4.547621 4.219114 2.886644 14 H 3.269860 4.548284 3.886880 2.597369 1.762939 15 C 3.057458 3.876169 3.417299 2.688288 2.782387 16 C 2.365021 3.417470 3.876196 3.722879 3.297582 17 C 3.749292 3.376116 3.376340 4.109152 4.934529 18 H 3.696453 4.715896 3.886646 2.380793 2.240398 19 H 2.378978 3.886800 4.715782 4.450298 3.419825 20 H 4.750380 4.368148 4.368363 4.991009 5.784007 21 H 3.743174 2.756942 2.757353 4.148900 5.315093 22 O 3.855568 3.913279 3.089977 2.970496 3.973584 23 O 2.897457 3.090109 3.913563 4.500478 4.602970 11 12 13 14 15 11 H 0.000000 12 H 2.484643 0.000000 13 H 1.762950 2.597649 0.000000 14 H 2.886329 4.219478 2.256808 0.000000 15 C 3.298870 3.723284 4.267467 3.892540 0.000000 16 C 2.783208 2.688709 3.892958 4.267036 1.354099 17 C 4.935238 4.109127 5.632172 5.632131 2.289427 18 H 3.421533 4.450915 4.427476 3.617187 1.069474 19 H 2.240799 2.381195 3.617567 4.426696 2.247671 20 H 5.784802 4.991012 6.636322 6.636195 3.019226 21 H 5.315552 4.148648 5.679516 5.679735 2.970258 22 O 4.604078 4.500639 5.350020 4.832679 1.405440 23 O 3.974037 2.970586 4.832853 5.349850 2.266044 16 17 18 19 20 16 C 0.000000 17 C 2.289432 0.000000 18 H 2.247665 3.255393 0.000000 19 H 1.069467 3.255423 2.886234 0.000000 20 H 3.019238 1.097053 3.878445 3.878547 0.000000 21 H 2.970251 1.097539 3.911241 3.911193 1.866291 22 O 2.266059 1.455935 2.065908 3.317085 2.078399 23 O 1.405432 1.455941 3.317045 2.065920 2.078398 21 22 23 21 H 0.000000 22 O 2.083036 0.000000 23 O 2.083041 2.333463 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135722 1.0557384 0.9738009 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3168544642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000100 0.000000 0.000093 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224235263163E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=2.14D-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 -0.000551145 0.001627888 0.000027561 2 6 -0.000552439 -0.001629026 0.000030130 3 6 -0.015523373 -0.005468590 0.011697062 4 6 -0.001526800 -0.000153627 0.001357111 5 6 -0.001522726 0.000154268 0.001350382 6 6 -0.015510453 0.005466711 0.011688107 7 1 0.000731091 -0.000176773 -0.000318725 8 1 0.000731088 0.000176819 -0.000318425 9 1 -0.001478242 -0.000481016 0.000966799 10 1 0.000849055 0.000048285 0.000199384 11 1 0.000849236 -0.000048694 0.000197984 12 1 -0.001477952 0.000481125 0.000966784 13 1 -0.000547124 -0.000141251 -0.000971786 14 1 -0.000547331 0.000141947 -0.000971486 15 6 0.014781757 0.001203497 -0.014797692 16 6 0.014772263 -0.001207168 -0.014788705 17 6 0.001695203 0.000001692 0.000919093 18 1 -0.000035675 -0.000177833 0.000359608 19 1 -0.000035114 0.000177738 0.000358909 20 1 0.000163117 0.000000301 0.000132480 21 1 0.000063346 -0.000000156 0.000055951 22 8 0.002337195 -0.000465233 0.000927355 23 8 0.002335025 0.000469096 0.000932118 ------------------------------------------------------------------- Cartesian Forces: Max 0.015523373 RMS 0.005015362 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 = 0.000002340 at pt 34 Maximum DWI gradient std dev = 0.003919597 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.54664 # 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 -0.643898 0.726284 1.440643 2 6 0 -0.643836 -0.725852 1.440846 3 6 0 -1.123901 -1.391055 0.367262 4 6 0 -2.121364 -0.771698 -0.573512 5 6 0 -2.121756 0.771339 -0.573427 6 6 0 -1.124198 1.391130 0.366949 7 1 0 -0.109904 1.234241 2.239361 8 1 0 -0.109913 -1.233542 2.239782 9 1 0 -0.940765 -2.454633 0.225562 10 1 0 -2.007032 -1.156860 -1.603272 11 1 0 -2.008087 1.156668 -1.603196 12 1 0 -0.941161 2.454666 0.224855 13 1 0 -3.123043 1.126652 -0.237969 14 1 0 -3.122622 -1.127560 -0.238562 15 6 0 0.677951 -0.676258 -1.049982 16 6 0 0.677771 0.675647 -1.050390 17 6 0 2.375077 0.000324 0.328631 18 1 0 0.205855 -1.445898 -1.622383 19 1 0 0.205316 1.444826 -1.623103 20 1 0 3.421187 0.000340 -0.001955 21 1 0 2.203691 0.000657 1.412627 22 8 0 1.717985 -1.166960 -0.242552 23 8 0 1.717721 1.167093 -0.243314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452135 0.000000 3 C 2.421915 1.351125 0.000000 4 C 2.912675 2.498565 1.504524 0.000000 5 C 2.498514 2.912580 2.560578 1.543037 0.000000 6 C 1.351120 2.421903 2.782185 2.560592 1.504517 7 H 1.086794 2.182814 3.380107 3.997752 3.489070 8 H 2.182815 1.086795 2.135255 3.489106 3.997650 9 H 3.418008 2.133955 1.088492 2.205585 3.527041 10 H 3.830115 3.363142 2.172044 1.105363 2.188994 11 H 3.363212 3.830307 3.339967 2.188989 1.105361 12 H 2.133967 3.418001 3.852694 3.526995 2.205595 13 H 3.020628 3.520889 3.271349 2.172483 1.114161 14 H 3.521440 3.020954 2.105075 1.114158 2.172484 15 C 3.149225 2.820249 2.401289 2.841179 3.187633 16 C 2.820393 3.149142 3.086586 3.187064 2.841479 17 C 3.298150 3.298210 3.765670 4.650576 4.650772 18 H 3.850010 3.259419 2.393730 2.640194 3.381453 19 H 3.259448 3.849764 3.710875 3.380541 2.640202 20 H 4.374128 4.374179 4.767613 5.625175 5.625411 21 H 2.938721 2.938881 3.755332 4.821554 4.821603 22 O 3.463525 2.933701 2.915203 3.873806 4.313942 23 O 2.933814 3.463609 3.871917 4.313527 3.873910 6 7 8 9 10 6 C 0.000000 7 H 2.135259 0.000000 8 H 3.380115 2.467784 0.000000 9 H 3.852730 4.284100 2.497691 0.000000 10 H 3.339673 4.907371 4.286491 2.483098 0.000000 11 H 2.172027 4.286532 4.907611 4.186290 2.313528 12 H 1.088487 2.497731 4.284132 4.909300 4.185839 13 H 2.105055 3.902275 4.559465 4.219337 2.885127 14 H 3.271718 4.560119 3.902543 2.595580 1.762905 15 C 3.086993 3.884649 3.428388 2.722108 2.783208 16 C 2.401637 3.428545 3.884672 3.747848 3.297261 17 C 3.765731 3.368764 3.368991 4.127014 4.926886 18 H 3.711497 4.711254 3.880866 2.397329 2.231766 19 H 2.393908 3.881023 4.711147 4.465069 3.415208 20 H 4.767695 4.360575 4.360793 5.010518 5.776582 21 H 3.755223 2.749171 2.749581 4.162352 5.307135 22 O 3.872121 3.907280 3.083444 2.991017 3.965781 23 O 2.915325 3.083569 3.907564 4.517111 4.596089 11 12 13 14 15 11 H 0.000000 12 H 2.482921 0.000000 13 H 1.762916 2.595850 0.000000 14 H 2.884807 4.219701 2.254212 0.000000 15 C 3.298555 3.748256 4.284555 3.912344 0.000000 16 C 2.784028 2.722518 3.912752 4.284111 1.351905 17 C 4.927596 4.126984 5.640831 5.640791 2.288792 18 H 3.416908 4.465685 4.429016 3.618710 1.069048 19 H 2.232170 2.397735 3.619089 4.428238 2.247409 20 H 5.777377 5.010514 6.644640 6.644515 3.013551 21 H 5.307600 4.162098 5.689150 5.689368 2.974985 22 O 4.597196 4.517268 5.356887 4.840769 1.405134 23 O 3.966237 2.991101 4.840936 5.356713 2.264901 16 17 18 19 20 16 C 0.000000 17 C 2.288799 0.000000 18 H 2.247406 3.256307 0.000000 19 H 1.069042 3.256334 2.890724 0.000000 20 H 3.013567 1.097103 3.880174 3.880269 0.000000 21 H 2.974978 1.097461 3.910902 3.910855 1.866370 22 O 2.264916 1.456218 2.065981 3.318963 2.078792 23 O 1.405129 1.456223 3.318929 2.065992 2.078789 21 22 23 21 H 0.000000 22 O 2.082992 0.000000 23 O 2.082997 2.334053 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056720 1.0502259 0.9696290 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8901306117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255562782355E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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=5.96D-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 -0.000507578 0.001208835 0.000169462 2 6 -0.000509017 -0.001209907 0.000171961 3 6 -0.014631636 -0.004803255 0.010890039 4 6 -0.001854407 -0.000150582 0.001444918 5 6 -0.001850523 0.000151345 0.001438477 6 6 -0.014620105 0.004801564 0.010882062 7 1 0.000616803 -0.000146454 -0.000275768 8 1 0.000616798 0.000146496 -0.000275490 9 1 -0.001587779 -0.000476254 0.001053091 10 1 0.000852478 0.000064875 0.000215499 11 1 0.000852631 -0.000065201 0.000214125 12 1 -0.001587344 0.000476332 0.001052993 13 1 -0.000541944 -0.000110226 -0.000987903 14 1 -0.000542085 0.000110903 -0.000987658 15 6 0.013968190 0.000812557 -0.013859410 16 6 0.013960556 -0.000816470 -0.013851931 17 6 0.001692962 0.000001609 0.000913800 18 1 0.000172025 -0.000129904 0.000107285 19 1 0.000172498 0.000129767 0.000106676 20 1 0.000169561 0.000000310 0.000149314 21 1 0.000054008 -0.000000141 0.000054631 22 8 0.002553297 -0.000346302 0.000684446 23 8 0.002550610 0.000350101 0.000689380 ------------------------------------------------------------------- Cartesian Forces: Max 0.014631636 RMS 0.004711536 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 = 0.000001393 at pt 34 Maximum DWI gradient std dev = 0.003064401 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.80445 # 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 -0.644401 0.727362 1.440835 2 6 0 -0.644341 -0.726931 1.441041 3 6 0 -1.137974 -1.395485 0.377712 4 6 0 -2.123316 -0.771822 -0.572054 5 6 0 -2.123704 0.771465 -0.571975 6 6 0 -1.138260 1.395558 0.377391 7 1 0 -0.103158 1.232751 2.236495 8 1 0 -0.103167 -1.232051 2.236920 9 1 0 -0.959884 -2.460147 0.238293 10 1 0 -1.997025 -1.156087 -1.600951 11 1 0 -1.998078 1.155892 -1.600891 12 1 0 -0.960275 2.460181 0.237584 13 1 0 -3.129693 1.125662 -0.249479 14 1 0 -3.129273 -1.126563 -0.250070 15 6 0 0.691427 -0.675461 -1.063240 16 6 0 0.691240 0.674846 -1.063641 17 6 0 2.376747 0.000326 0.329532 18 1 0 0.208597 -1.447594 -1.622523 19 1 0 0.208063 1.446519 -1.623250 20 1 0 3.423226 0.000344 -0.000087 21 1 0 2.204235 0.000655 1.413269 22 8 0 1.719961 -1.167185 -0.242134 23 8 0 1.719695 1.167320 -0.242892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454292 0.000000 3 C 2.424938 1.349559 0.000000 4 C 2.913154 2.498386 1.503964 0.000000 5 C 2.498337 2.913063 2.563053 1.543287 0.000000 6 C 1.349555 2.424926 2.791043 2.563068 1.503957 7 H 1.086939 2.183112 3.381352 3.998412 3.490400 8 H 2.183113 1.086939 2.134055 3.490435 3.998316 9 H 3.421381 2.133122 1.088420 2.204694 3.529068 10 H 3.824845 3.356732 2.170343 1.105549 2.188675 11 H 3.356811 3.825046 3.341283 2.188669 1.105547 12 H 2.133133 3.421375 3.862302 3.529026 2.204704 13 H 3.031911 3.530855 3.273606 2.171934 1.114214 14 H 3.531400 3.032236 2.105161 1.114210 2.171934 15 C 3.165871 2.838723 2.437516 2.858903 3.203108 16 C 2.838855 3.165784 3.116055 3.202536 2.859193 17 C 3.300138 3.300201 3.782046 4.653991 4.654184 18 H 3.852558 3.260718 2.411827 2.645368 3.386370 19 H 3.260751 3.852318 3.727285 3.385466 2.645376 20 H 4.376117 4.376171 4.784936 5.629166 5.629397 21 H 2.939998 2.940159 3.767221 4.823477 4.823526 22 O 3.465818 2.935442 2.933278 3.877620 4.317513 23 O 2.935549 3.465902 3.888366 4.317100 3.877720 6 7 8 9 10 6 C 0.000000 7 H 2.134060 0.000000 8 H 3.381360 2.464802 0.000000 9 H 3.862335 4.285357 2.497337 0.000000 10 H 3.340989 4.900946 4.280388 2.481743 0.000000 11 H 2.170329 4.280439 4.901199 4.187622 2.311980 12 H 1.088415 2.497375 4.285389 4.920328 4.187178 13 H 2.105140 3.918093 4.571745 4.219481 2.883712 14 H 3.273978 4.572389 3.918362 2.592912 1.762878 15 C 3.116456 3.893699 3.439801 2.757883 2.783507 16 C 2.437842 3.439946 3.893718 3.774841 3.296633 17 C 3.782094 3.362337 3.362567 4.146728 4.918733 18 H 3.727894 4.708870 3.878009 2.419348 2.224907 19 H 2.412001 3.878168 4.708769 4.482352 3.411227 20 H 4.785005 4.353908 4.354130 5.032146 5.768815 21 H 3.767104 2.742230 2.742640 4.177053 5.298506 22 O 3.888559 3.902186 3.077939 3.013989 3.957587 23 O 2.933386 3.078057 3.902470 4.535438 4.588742 11 12 13 14 15 11 H 0.000000 12 H 2.481571 0.000000 13 H 1.762889 2.593174 0.000000 14 H 2.883387 4.219845 2.252225 0.000000 15 C 3.297933 3.775250 4.302001 3.932237 0.000000 16 C 2.784327 2.758281 3.932636 4.301546 1.350307 17 C 4.919447 4.146692 5.650001 5.649962 2.288406 18 H 3.412920 4.482964 4.432953 3.623268 1.068696 19 H 2.225314 2.419757 3.623646 4.432176 2.247232 20 H 5.769610 5.032133 6.653517 6.653394 3.008277 21 H 5.298978 4.176796 5.699225 5.699441 2.979735 22 O 4.589850 4.535590 5.364358 4.849411 1.404952 23 O 3.958046 3.014064 4.849571 5.364181 2.264100 16 17 18 19 20 16 C 0.000000 17 C 2.288414 0.000000 18 H 2.247230 3.256971 0.000000 19 H 1.068691 3.256995 2.894113 0.000000 20 H 3.008296 1.097163 3.881064 3.881153 0.000000 21 H 2.979727 1.097382 3.911014 3.910968 1.866417 22 O 2.264115 1.456451 2.065992 3.320356 2.079139 23 O 1.404948 1.456455 3.320327 2.066003 2.079136 21 22 23 21 H 0.000000 22 O 2.082962 0.000000 23 O 2.082968 2.334504 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978906 1.0444880 0.9653451 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4482673704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284983081229E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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=3.61D-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 -0.000489457 0.000891088 0.000255321 2 6 -0.000490968 -0.000892130 0.000257697 3 6 -0.013605068 -0.004091446 0.010025187 4 6 -0.002092195 -0.000133802 0.001475630 5 6 -0.002088579 0.000134663 0.001469545 6 6 -0.013594926 0.004089979 0.010018196 7 1 0.000504845 -0.000117105 -0.000232339 8 1 0.000504825 0.000117138 -0.000232080 9 1 -0.001637510 -0.000449061 0.001095639 10 1 0.000829302 0.000076485 0.000227921 11 1 0.000829459 -0.000076742 0.000226600 12 1 -0.001636972 0.000449114 0.001095484 13 1 -0.000517913 -0.000078046 -0.000970342 14 1 -0.000517986 0.000078696 -0.000970105 15 6 0.013036373 0.000546227 -0.012750591 16 6 0.013030450 -0.000550144 -0.012744628 17 6 0.001656991 0.000001505 0.000894587 18 1 0.000331947 -0.000091704 -0.000094580 19 1 0.000332349 0.000091537 -0.000095103 20 1 0.000172640 0.000000314 0.000165707 21 1 0.000038530 -0.000000128 0.000051697 22 8 0.002703495 -0.000231168 0.000412773 23 8 0.002700370 0.000234731 0.000417784 ------------------------------------------------------------------- Cartesian Forces: Max 0.013605068 RMS 0.004368139 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 = 0.000000799 at pt 34 Maximum DWI gradient std dev = 0.002547178 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 2.06227 # 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 -0.644929 0.728210 1.441131 2 6 0 -0.644870 -0.727780 1.441339 3 6 0 -1.151996 -1.399499 0.388011 4 6 0 -2.125625 -0.771932 -0.570472 5 6 0 -2.126010 0.771575 -0.570400 6 6 0 -1.152272 1.399570 0.387683 7 1 0 -0.097286 1.231490 2.233928 8 1 0 -0.097296 -1.230790 2.234356 9 1 0 -0.980759 -2.465710 0.252284 10 1 0 -1.986671 -1.155158 -1.598357 11 1 0 -1.987722 1.154959 -1.598313 12 1 0 -0.981142 2.465745 0.251572 13 1 0 -3.136504 1.124995 -0.261473 14 1 0 -3.136085 -1.125888 -0.262060 15 6 0 0.704894 -0.674875 -1.076290 16 6 0 0.704702 0.674256 -1.076685 17 6 0 2.378493 0.000328 0.330477 18 1 0 0.213379 -1.448845 -1.624814 19 1 0 0.212850 1.447767 -1.625546 20 1 0 3.425442 0.000348 0.002130 21 1 0 2.204593 0.000654 1.413914 22 8 0 1.722189 -1.167339 -0.241906 23 8 0 1.721920 1.167477 -0.242660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455989 0.000000 3 C 2.427617 1.348289 0.000000 4 C 2.913664 2.498394 1.503491 0.000000 5 C 2.498347 2.913578 2.565310 1.543507 0.000000 6 C 1.348286 2.427605 2.799069 2.565327 1.503485 7 H 1.087074 2.183296 3.382591 3.999065 3.491632 8 H 2.183297 1.087075 2.133036 3.491666 3.998975 9 H 3.424509 2.132387 1.088370 2.203753 3.531065 10 H 3.819140 3.350050 2.168419 1.105765 2.188244 11 H 3.350138 3.819351 3.342032 2.188238 1.105763 12 H 2.132398 3.424504 3.871423 3.531027 2.203763 13 H 3.043723 3.541269 3.276152 2.171564 1.114199 14 H 3.541807 3.044045 2.105722 1.114195 2.171564 15 C 3.182463 2.857117 2.473316 2.876997 3.219031 16 C 2.857238 3.182372 3.145333 3.218457 2.877277 17 C 3.302188 3.302254 3.798312 4.657808 4.657999 18 H 3.856977 3.264632 2.432724 2.653449 3.393346 19 H 3.264668 3.856744 3.744882 3.392450 2.653458 20 H 4.378176 4.378234 4.802230 5.633706 5.633933 21 H 2.941063 2.941226 3.778835 4.825502 4.825551 22 O 3.468280 2.937600 2.951547 3.882007 4.321566 23 O 2.937700 3.468364 3.904677 4.321154 3.882102 6 7 8 9 10 6 C 0.000000 7 H 2.133041 0.000000 8 H 3.382598 2.462279 0.000000 9 H 3.871452 4.286808 2.496827 0.000000 10 H 3.341738 4.894105 4.273774 2.480781 0.000000 11 H 2.168407 4.273836 4.894370 4.189024 2.310117 12 H 1.088366 2.496862 4.286838 4.931455 4.188587 13 H 2.105700 3.933855 4.584285 4.219519 2.882442 14 H 3.276526 4.584919 3.934125 2.589421 1.762866 15 C 3.145728 3.903237 3.451510 2.795286 2.783478 16 C 2.473622 3.451645 3.903254 3.803462 3.295813 17 C 3.798349 3.356839 3.357072 4.167977 4.910215 18 H 3.745479 4.708566 3.877790 2.446114 2.219724 19 H 2.432894 3.877951 4.708471 4.501805 3.407910 20 H 4.802285 4.348131 4.348357 5.055554 5.760879 21 H 3.778711 2.736061 2.736470 4.192708 5.289270 22 O 3.904860 3.898028 3.073503 3.039065 3.949146 23 O 2.951640 3.073613 3.898312 4.555161 4.581070 11 12 13 14 15 11 H 0.000000 12 H 2.480612 0.000000 13 H 1.762877 2.589673 0.000000 14 H 2.882112 4.219885 2.250884 0.000000 15 C 3.297118 3.803870 4.319699 3.952151 0.000000 16 C 2.784299 2.795670 3.952543 4.319233 1.349131 17 C 4.910931 4.167932 5.659547 5.659508 2.288192 18 H 3.409596 4.502413 4.439039 3.630469 1.068407 19 H 2.220135 2.446523 3.630847 4.438261 2.247087 20 H 5.761675 5.055531 6.662841 6.662720 3.003381 21 H 5.289749 4.192449 5.709499 5.709714 2.984385 22 O 4.582178 4.555307 5.372344 4.858492 1.404851 23 O 3.949607 3.039130 4.858646 5.372161 2.263524 16 17 18 19 20 16 C 0.000000 17 C 2.288201 0.000000 18 H 2.247087 3.257450 0.000000 19 H 1.068404 3.257471 2.896612 0.000000 20 H 3.003402 1.097230 3.881295 3.881379 0.000000 21 H 2.984376 1.097305 3.911502 3.911457 1.866442 22 O 2.263539 1.456641 2.065959 3.321347 2.079451 23 O 1.404848 1.456644 3.321323 2.065969 2.079447 21 22 23 21 H 0.000000 22 O 2.082945 0.000000 23 O 2.082952 2.334816 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8903082 1.0385536 0.9609664 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9957891635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000124 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312321515934E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-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=5.57D-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=5.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.44D-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= 16 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 -0.000494872 0.000655235 0.000307386 2 6 -0.000496396 -0.000656267 0.000309611 3 6 -0.012536039 -0.003399731 0.009154537 4 6 -0.002247871 -0.000109820 0.001461341 5 6 -0.002244574 0.000110754 0.001455652 6 6 -0.012527200 0.003398497 0.009148479 7 1 0.000402439 -0.000090544 -0.000191399 8 1 0.000402398 0.000090565 -0.000191158 9 1 -0.001635955 -0.000406006 0.001100759 10 1 0.000785708 0.000082824 0.000236541 11 1 0.000785893 -0.000083027 0.000235294 12 1 -0.001635352 0.000406040 0.001100568 13 1 -0.000482463 -0.000049430 -0.000927842 14 1 -0.000482475 0.000050043 -0.000927584 15 6 0.012060908 0.000367648 -0.011579171 16 6 0.012056445 -0.000371394 -0.011574606 17 6 0.001596154 0.000001390 0.000866765 18 1 0.000445940 -0.000063303 -0.000244037 19 1 0.000446287 0.000063120 -0.000244494 20 1 0.000173048 0.000000312 0.000181586 21 1 0.000018465 -0.000000117 0.000047604 22 8 0.002806490 -0.000132318 0.000134590 23 8 0.002803020 0.000135528 0.000139578 ------------------------------------------------------------------- Cartesian Forces: Max 0.012536039 RMS 0.004013588 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 = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002302890 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.32011 # 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 -0.645515 0.728879 1.441513 2 6 0 -0.645458 -0.728451 1.441723 3 6 0 -1.165969 -1.403079 0.398171 4 6 0 -2.128270 -0.772020 -0.568790 5 6 0 -2.128651 0.771664 -0.568724 6 6 0 -1.166235 1.403149 0.397837 7 1 0 -0.092262 1.230450 2.231660 8 1 0 -0.092272 -1.229750 2.232091 9 1 0 -1.003082 -2.471175 0.267306 10 1 0 -1.976135 -1.154110 -1.595484 11 1 0 -1.977183 1.153910 -1.595457 12 1 0 -1.003457 2.471211 0.266593 13 1 0 -3.143391 1.124635 -0.273769 14 1 0 -3.142972 -1.125520 -0.274352 15 6 0 0.718357 -0.674439 -1.089088 16 6 0 0.718161 0.673816 -1.089479 17 6 0 2.380307 0.000329 0.331468 18 1 0 0.219933 -1.449750 -1.628958 19 1 0 0.219409 1.448669 -1.629696 20 1 0 3.427839 0.000352 0.004752 21 1 0 2.204681 0.000652 1.414552 22 8 0 1.724681 -1.167430 -0.241898 23 8 0 1.724410 1.167570 -0.242648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457329 0.000000 3 C 2.429954 1.347240 0.000000 4 C 2.914203 2.498558 1.503088 0.000000 5 C 2.498515 2.914121 2.567324 1.543684 0.000000 6 C 1.347237 2.429943 2.806229 2.567341 1.503083 7 H 1.087196 2.183419 3.383785 3.999717 3.492780 8 H 2.183419 1.087197 2.132165 3.492812 3.999633 9 H 3.427384 2.131722 1.088341 2.202778 3.532967 10 H 3.813076 3.343129 2.166337 1.106001 2.187717 11 H 3.343228 3.813297 3.342277 2.187710 1.105999 12 H 2.131732 3.427379 3.879929 3.532933 2.202788 13 H 3.055847 3.551972 3.278878 2.171361 1.114130 14 H 3.552503 3.056167 2.106626 1.114126 2.171361 15 C 3.198967 2.875399 2.508693 2.895430 3.235344 16 C 2.875511 3.198874 3.174356 3.234768 2.895703 17 C 3.304328 3.304398 3.814456 4.662001 4.662189 18 H 3.863057 3.270819 2.456044 2.664081 3.402149 19 H 3.270859 3.862831 3.763507 3.401261 2.664091 20 H 4.380325 4.380387 4.819488 5.638781 5.639005 21 H 2.941880 2.942044 3.790088 4.827539 4.827588 22 O 3.470978 2.940212 2.970030 3.886958 4.326092 23 O 2.940305 3.471063 3.920864 4.325681 3.887048 6 7 8 9 10 6 C 0.000000 7 H 2.132170 0.000000 8 H 3.383791 2.460200 0.000000 9 H 3.879954 4.288392 2.496215 0.000000 10 H 3.341982 4.886935 4.266730 2.480217 0.000000 11 H 2.166328 4.266803 4.887212 4.190465 2.308020 12 H 1.088337 2.496248 4.288421 4.942386 4.190034 13 H 2.106602 3.949400 4.596932 4.219423 2.881336 14 H 3.279252 4.597556 3.949670 2.585210 1.762872 15 C 3.174745 3.913192 3.463484 2.833976 2.783309 16 C 2.508981 3.463609 3.913207 3.833342 3.294933 17 C 3.814482 3.352242 3.352478 4.190438 4.901475 18 H 3.764093 4.710128 3.879893 2.476871 2.216131 19 H 2.456211 3.880055 4.710040 4.523083 3.405296 20 H 4.819530 4.343198 4.343429 5.080398 5.752953 21 H 3.789958 2.730571 2.730980 4.209020 5.279490 22 O 3.921038 3.894817 3.070151 3.065899 3.940611 23 O 2.970109 3.070252 3.895101 4.575995 4.573226 11 12 13 14 15 11 H 0.000000 12 H 2.480051 0.000000 13 H 1.762883 2.585455 0.000000 14 H 2.881003 4.219789 2.250155 0.000000 15 C 3.296241 3.833748 4.337570 3.972044 0.000000 16 C 2.784130 2.834348 3.972431 4.337094 1.348255 17 C 4.902194 4.190385 5.669358 5.669318 2.288093 18 H 3.406976 4.523685 4.447015 3.639947 1.068173 19 H 2.216545 2.477277 3.640324 4.446236 2.246952 20 H 5.753748 5.080363 6.672530 6.672409 2.998853 21 H 5.279976 4.208755 5.719759 5.719970 2.988832 22 O 4.574335 4.576134 5.380772 4.867943 1.404798 23 O 3.941074 3.065952 4.868090 5.380583 2.263095 16 17 18 19 20 16 C 0.000000 17 C 2.288101 0.000000 18 H 2.246953 3.257793 0.000000 19 H 1.068170 3.257812 2.898419 0.000000 20 H 2.998875 1.097300 3.881039 3.881117 0.000000 21 H 2.988823 1.097230 3.912268 3.912225 1.866454 22 O 2.263109 1.456796 2.065891 3.322018 2.079734 23 O 1.404796 1.456799 3.321998 2.065901 2.079730 21 22 23 21 H 0.000000 22 O 2.082940 0.000000 23 O 2.082948 2.335000 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829739 1.0324425 0.9565009 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5358546151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000134 0.000000 0.000030 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337525458214E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=8.92D-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=3.41D-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 -0.000522090 0.000482073 0.000340331 2 6 -0.000523585 -0.000483098 0.000342392 3 6 -0.011476428 -0.002765997 0.008308011 4 6 -0.002334124 -0.000084235 0.001415151 5 6 -0.002331161 0.000085216 0.001409884 6 6 -0.011468767 0.002764980 0.008302806 7 1 0.000312853 -0.000067772 -0.000154684 8 1 0.000312790 0.000067777 -0.000154457 9 1 -0.001592975 -0.000353422 0.001075955 10 1 0.000727619 0.000084329 0.000241435 11 1 0.000727836 -0.000084490 0.000240277 12 1 -0.001592342 0.000353450 0.001075748 13 1 -0.000441380 -0.000026712 -0.000868198 14 1 -0.000441345 0.000027284 -0.000867905 15 6 0.011085232 0.000248344 -0.010413497 16 6 0.011081970 -0.000251810 -0.010410176 17 6 0.001517532 0.000001277 0.000834067 18 1 0.000520371 -0.000043177 -0.000346231 19 1 0.000520675 0.000042983 -0.000346636 20 1 0.000171353 0.000000308 0.000196816 21 1 -0.000004519 -0.000000108 0.000042739 22 8 0.002877096 -0.000055563 -0.000134356 23 8 0.002873389 0.000058363 -0.000129470 ------------------------------------------------------------------- Cartesian Forces: Max 0.011476428 RMS 0.003664691 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002270347 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57795 # 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 -0.646198 0.729409 1.441975 2 6 0 -0.646143 -0.728982 1.442188 3 6 0 -1.179900 -1.406228 0.408204 4 6 0 -2.131229 -0.772083 -0.567023 5 6 0 -2.131606 0.771728 -0.566964 6 6 0 -1.180157 1.406297 0.407864 7 1 0 -0.088042 1.229617 2.229682 8 1 0 -0.088054 -1.228917 2.230116 9 1 0 -1.026547 -2.476418 0.283142 10 1 0 -1.965571 -1.152988 -1.592332 11 1 0 -1.966617 1.152785 -1.592321 12 1 0 -1.026912 2.476455 0.282424 13 1 0 -3.150301 1.124540 -0.286203 14 1 0 -3.149881 -1.125417 -0.286782 15 6 0 0.731823 -0.674111 -1.101610 16 6 0 0.731623 0.673483 -1.101998 17 6 0 2.382180 0.000331 0.332508 18 1 0 0.228014 -1.450394 -1.634666 19 1 0 0.227494 1.449309 -1.635411 20 1 0 3.430420 0.000357 0.007837 21 1 0 2.204418 0.000650 1.415173 22 8 0 1.727459 -1.167466 -0.242138 23 8 0 1.727183 1.167609 -0.242883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458391 0.000000 3 C 2.431968 1.346359 0.000000 4 C 2.914768 2.498854 1.502743 0.000000 5 C 2.498813 2.914691 2.569084 1.543811 0.000000 6 C 1.346357 2.431957 2.812526 2.569102 1.502739 7 H 1.087303 2.183513 3.384910 4.000372 3.493858 8 H 2.183513 1.087304 2.131415 3.493888 4.000293 9 H 3.429998 2.131110 1.088330 2.201786 3.534726 10 H 3.806729 3.336013 2.164152 1.106250 2.187117 11 H 3.336122 3.806960 3.342091 2.187110 1.106247 12 H 2.131119 3.429994 3.887731 3.534696 2.201795 13 H 3.068103 3.562820 3.281687 2.171300 1.114020 14 H 3.563342 3.068420 2.107768 1.114016 2.171300 15 C 3.215375 2.893564 2.543663 2.914181 3.252004 16 C 2.893668 3.215280 3.203097 3.251428 2.914446 17 C 3.306591 3.306664 3.830477 4.666545 4.666731 18 H 3.870595 3.278966 2.481429 2.676937 3.412568 19 H 3.279008 3.870376 3.783017 3.411687 2.676948 20 H 4.382588 4.382655 4.836716 5.644384 5.644604 21 H 2.942417 2.942582 3.800908 4.829498 4.829548 22 O 3.473991 2.943333 2.988760 3.892473 4.331094 23 O 2.943417 3.474075 3.936964 4.330683 3.892558 6 7 8 9 10 6 C 0.000000 7 H 2.131420 0.000000 8 H 3.384915 2.458534 0.000000 9 H 3.887754 4.290047 2.495544 0.000000 10 H 3.341796 4.879519 4.259337 2.480047 0.000000 11 H 2.164146 4.259419 4.879808 4.191921 2.305773 12 H 1.088327 2.495574 4.290074 4.952872 4.191497 13 H 2.107743 3.964611 4.609553 4.219168 2.880398 14 H 3.282061 4.610166 3.964880 2.580420 1.762898 15 C 3.203479 3.923502 3.475688 2.873624 2.783176 16 C 2.543935 3.475805 3.923516 3.864149 3.294129 17 C 3.830492 3.348494 3.348734 4.213803 4.892658 18 H 3.783591 4.713336 3.884005 2.510903 2.214059 19 H 2.481593 3.884169 4.713254 4.545855 3.403431 20 H 4.836746 4.339038 4.339274 5.106345 5.745213 21 H 3.800771 2.725648 2.726058 4.225694 5.269229 22 O 3.937130 3.892549 3.067882 3.094159 3.932138 23 O 2.988825 3.067974 3.892833 4.597680 4.565372 11 12 13 14 15 11 H 0.000000 12 H 2.479882 0.000000 13 H 1.762910 2.580657 0.000000 14 H 2.880061 4.219534 2.249957 0.000000 15 C 3.295440 3.864552 4.355562 3.991898 0.000000 16 C 2.783998 2.873983 3.992281 4.355077 1.347594 17 C 4.893378 4.213740 5.679348 5.679307 2.288066 18 H 3.405104 4.546450 4.456640 3.651380 1.067983 19 H 2.214476 2.511305 3.651758 4.455859 2.246821 20 H 5.746007 5.106297 6.682524 6.682404 2.994696 21 H 5.269721 4.225425 5.729818 5.730025 2.992997 22 O 4.566481 4.597813 5.389598 4.877725 1.404771 23 O 3.932602 3.094198 4.877866 5.389402 2.262761 16 17 18 19 20 16 C 0.000000 17 C 2.288073 0.000000 18 H 2.246822 3.258038 0.000000 19 H 1.067980 3.258054 2.899703 0.000000 20 H 2.994718 1.097369 3.880451 3.880523 0.000000 21 H 2.992987 1.097161 3.913211 3.913170 1.866461 22 O 2.262773 1.456924 2.065798 3.322442 2.079994 23 O 1.404770 1.456927 3.322425 2.065806 2.079989 21 22 23 21 H 0.000000 22 O 2.082946 0.000000 23 O 2.082953 2.335075 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8759137 1.0261674 0.9519492 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0704927642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000146 0.000000 0.000028 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360616569374E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=7.21D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.46D-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 -0.000569102 0.000355507 0.000363132 2 6 -0.000570542 -0.000356524 0.000365020 3 6 -0.010453537 -0.002208574 0.007501616 4 6 -0.002364893 -0.000060968 0.001349473 5 6 -0.002362252 0.000061969 0.001344634 6 6 -0.010446922 0.002207751 0.007497170 7 1 0.000236739 -0.000049144 -0.000122900 8 1 0.000236656 0.000049136 -0.000122683 9 1 -0.001518525 -0.000296848 0.001028673 10 1 0.000660329 0.000081918 0.000242818 11 1 0.000660578 -0.000082046 0.000241761 12 1 -0.001517884 0.000296878 0.001028462 13 1 -0.000398718 -0.000010346 -0.000797820 14 1 -0.000398653 0.000010873 -0.000797490 15 6 0.010135003 0.000168348 -0.009294868 16 6 0.010132685 -0.000171473 -0.009292587 17 6 0.001427043 0.000001173 0.000799177 18 1 0.000562916 -0.000029343 -0.000409389 19 1 0.000563193 0.000029143 -0.000409760 20 1 0.000167986 0.000000299 0.000211198 21 1 -0.000028856 -0.000000101 0.000037391 22 8 0.002925297 -0.000001575 -0.000383869 23 8 0.002921460 0.000003948 -0.000379158 ------------------------------------------------------------------- Cartesian Forces: Max 0.010453537 RMS 0.003330944 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 = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002386205 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83579 # 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 -0.647020 0.729829 1.442519 2 6 0 -0.646967 -0.729403 1.442735 3 6 0 -1.193797 -1.408962 0.418115 4 6 0 -2.134488 -0.772121 -0.565181 5 6 0 -2.134862 0.771768 -0.565128 6 6 0 -1.194046 1.409030 0.417769 7 1 0 -0.084581 1.228968 2.227980 8 1 0 -0.084594 -1.228268 2.228418 9 1 0 -1.050860 -2.481340 0.299584 10 1 0 -1.955127 -1.151831 -1.588901 11 1 0 -1.956168 1.151626 -1.588907 12 1 0 -1.051215 2.481377 0.298863 13 1 0 -3.157200 1.124661 -0.298631 14 1 0 -3.156779 -1.125529 -0.299204 15 6 0 0.745298 -0.673861 -1.113842 16 6 0 0.745095 0.673230 -1.114227 17 6 0 2.384105 0.000332 0.333601 18 1 0 0.237411 -1.450844 -1.641678 19 1 0 0.236896 1.449756 -1.642428 20 1 0 3.433192 0.000362 0.011451 21 1 0 2.203722 0.000649 1.415769 22 8 0 1.730548 -1.167460 -0.242648 23 8 0 1.730268 1.167605 -0.243389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459232 0.000000 3 C 2.433679 1.345611 0.000000 4 C 2.915352 2.499254 1.502444 0.000000 5 C 2.499216 2.915280 2.570594 1.543889 0.000000 6 C 1.345609 2.433669 2.817991 2.570611 1.502440 7 H 1.087394 2.183599 3.385948 4.001028 3.494873 8 H 2.183599 1.087395 2.130770 3.494901 4.000955 9 H 3.432345 2.130541 1.088336 2.200794 3.536311 10 H 3.800171 3.328745 2.161910 1.106505 2.186469 11 H 3.328863 3.800412 3.341550 2.186462 1.106503 12 H 2.130550 3.432341 3.894777 3.536284 2.200803 13 H 3.080340 3.573678 3.284496 2.171352 1.113879 14 H 3.574191 3.080653 2.109070 1.113876 2.171351 15 C 3.231699 2.911627 2.578247 2.933233 3.268984 16 C 2.911724 3.231605 3.231547 3.268408 2.933492 17 C 3.309015 3.309092 3.846379 4.671421 4.671605 18 H 3.879410 3.288800 2.508557 2.691731 3.424419 19 H 3.288845 3.879198 3.803287 3.423546 2.691744 20 H 4.384998 4.385068 4.853925 5.650513 5.650729 21 H 2.942644 2.942810 3.811227 4.831295 4.831345 22 O 3.477402 2.947030 3.007777 3.898567 4.336588 23 O 2.947106 3.477485 3.953030 4.336177 3.898646 6 7 8 9 10 6 C 0.000000 7 H 2.130774 0.000000 8 H 3.385952 2.457236 0.000000 9 H 3.894797 4.291712 2.494847 0.000000 10 H 3.341254 4.871933 4.251666 2.480256 0.000000 11 H 2.161906 4.251759 4.872234 4.193378 2.303457 12 H 1.088333 2.494875 4.291737 4.962716 4.192960 13 H 2.109044 3.979400 4.622029 4.218739 2.879616 14 H 3.284868 4.622631 3.979667 2.575201 1.762945 15 C 3.231922 3.934111 3.488093 2.913921 2.783242 16 C 2.578504 3.488202 3.934127 3.895590 3.293534 17 C 3.846384 3.345538 3.345782 4.237787 4.883895 18 H 3.803849 4.717978 3.889842 2.547560 2.213463 19 H 2.508718 3.890007 4.717904 4.569818 3.402365 20 H 4.853943 4.335573 4.335814 5.133087 5.737827 21 H 3.811085 2.721173 2.721585 4.242457 5.258544 22 O 3.953188 3.891216 3.066693 3.123544 3.923881 23 O 3.007828 3.066774 3.891499 4.619989 4.557667 11 12 13 14 15 11 H 0.000000 12 H 2.480092 0.000000 13 H 1.762957 2.575432 0.000000 14 H 2.879277 4.219106 2.250190 0.000000 15 C 3.294846 3.895988 4.373641 4.011713 0.000000 16 C 2.784064 2.914267 4.012093 4.373147 1.347091 17 C 4.884617 4.237713 5.689454 5.689411 2.288081 18 H 3.404031 4.570406 4.467704 3.664504 1.067830 19 H 2.213883 2.547957 3.664883 4.466920 2.246692 20 H 5.738620 5.133025 6.692791 6.692671 2.990925 21 H 5.259042 4.242182 5.739517 5.739720 2.996814 22 O 4.558777 4.620113 5.398799 4.887834 1.404755 23 O 3.924346 3.123569 4.887969 5.398593 2.262489 16 17 18 19 20 16 C 0.000000 17 C 2.288089 0.000000 18 H 2.246694 3.258210 0.000000 19 H 1.067828 3.258224 2.900600 0.000000 20 H 2.990947 1.097435 3.879671 3.879738 0.000000 21 H 2.996804 1.097098 3.914229 3.914190 1.866468 22 O 2.262500 1.457031 2.065683 3.322680 2.080233 23 O 1.404754 1.457033 3.322666 2.065691 2.080228 21 22 23 21 H 0.000000 22 O 2.082959 0.000000 23 O 2.082967 2.335066 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8691376 1.0197353 0.9473064 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6008483793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000158 0.000000 0.000032 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381662588912E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=6.71D-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 -0.000633169 0.000263132 0.000381014 2 6 -0.000634535 -0.000264133 0.000382735 3 6 -0.009480448 -0.001733190 0.006742780 4 6 -0.002353240 -0.000042101 0.001274768 5 6 -0.002350894 0.000043100 0.001270358 6 6 -0.009474743 0.001732536 0.006738994 7 1 0.000173156 -0.000034562 -0.000095971 8 1 0.000173058 0.000034543 -0.000095763 9 1 -0.001421815 -0.000240691 0.000965559 10 1 0.000588257 0.000076738 0.000241016 11 1 0.000588533 -0.000076843 0.000240063 12 1 -0.001421190 0.000240728 0.000965355 13 1 -0.000357104 0.000000393 -0.000721664 14 1 -0.000357023 0.000000088 -0.000721302 15 6 0.009225534 0.000114343 -0.008246708 16 6 0.009223947 -0.000117110 -0.008245255 17 6 0.001329639 0.000001073 0.000763934 18 1 0.000580928 -0.000019969 -0.000442239 19 1 0.000581182 0.000019770 -0.000442585 20 1 0.000163264 0.000000289 0.000224469 21 1 -0.000053192 -0.000000096 0.000031766 22 8 0.002956864 0.000032206 -0.000607893 23 8 0.002952990 -0.000030245 -0.000603431 ------------------------------------------------------------------- Cartesian Forces: Max 0.009480448 RMS 0.003017349 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002592004 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.09364 # 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 -0.648032 0.730161 1.443152 2 6 0 -0.647981 -0.729737 1.443370 3 6 0 -1.207663 -1.411304 0.427905 4 6 0 -2.138039 -0.772137 -0.563265 5 6 0 -2.138409 0.771785 -0.563218 6 6 0 -1.207903 1.411370 0.427554 7 1 0 -0.081837 1.228477 2.226541 8 1 0 -0.081851 -1.227777 2.226983 9 1 0 -1.075748 -2.485868 0.316443 10 1 0 -1.944937 -1.150674 -1.585195 11 1 0 -1.945974 1.150467 -1.585218 12 1 0 -1.076091 2.485906 0.315718 13 1 0 -3.164074 1.124946 -0.310920 14 1 0 -3.163652 -1.125807 -0.311488 15 6 0 0.758786 -0.673670 -1.125778 16 6 0 0.758581 0.673034 -1.126161 17 6 0 2.386074 0.000334 0.334753 18 1 0 0.247949 -1.451152 -1.649767 19 1 0 0.247438 1.450060 -1.650524 20 1 0 3.436159 0.000367 0.015663 21 1 0 2.202518 0.000647 1.416331 22 8 0 1.733980 -1.167424 -0.243453 23 8 0 1.733696 1.167571 -0.244189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459898 0.000000 3 C 2.435115 1.344971 0.000000 4 C 2.915944 2.499731 1.502182 0.000000 5 C 2.499696 2.915878 2.571865 1.543922 0.000000 6 C 1.344969 2.435105 2.822674 2.571882 1.502179 7 H 1.087471 2.183684 3.386889 4.001679 3.495828 8 H 2.183684 1.087472 2.130214 3.495854 4.001612 9 H 3.434422 2.130011 1.088354 2.199823 3.537705 10 H 3.793467 3.321369 2.159647 1.106761 2.185799 11 H 3.321496 3.793718 3.340724 2.185791 1.106758 12 H 2.130019 3.434419 3.901043 3.537681 2.199832 13 H 3.092425 3.584426 3.287244 2.171486 1.113717 14 H 3.584930 3.092733 2.110475 1.113713 2.171485 15 C 3.247966 2.929618 2.612462 2.952577 3.286268 16 C 2.929709 3.247872 3.259709 3.285693 2.952831 17 C 3.311645 3.311725 3.862168 4.676616 4.676797 18 H 3.889351 3.300095 2.537147 2.708225 3.437549 19 H 3.300144 3.889148 3.824211 3.436683 2.708239 20 H 4.387590 4.387665 4.871123 5.657173 5.657385 21 H 2.942541 2.942709 3.820985 4.832849 4.832900 22 O 3.481299 2.951386 3.027121 3.905261 4.342601 23 O 2.951453 3.481382 3.969118 4.342190 3.905333 6 7 8 9 10 6 C 0.000000 7 H 2.130218 0.000000 8 H 3.386892 2.456254 0.000000 9 H 3.901061 4.293331 2.494150 0.000000 10 H 3.340427 4.864240 4.243788 2.480819 0.000000 11 H 2.159646 4.243889 4.864553 4.194823 2.301141 12 H 1.088351 2.494176 4.293354 4.971774 4.194410 13 H 2.110447 3.993697 4.634259 4.218136 2.878978 14 H 3.287613 4.634849 3.993961 2.569709 1.763013 15 C 3.260077 3.944978 3.500673 2.954586 2.783652 16 C 2.612706 3.500776 3.944995 3.927408 3.293272 17 C 3.862163 3.343319 3.343568 4.262128 4.875313 18 H 3.824762 4.723868 3.897160 2.586270 2.214318 19 H 2.537306 3.897326 4.723802 4.594704 3.402146 20 H 4.871130 4.332728 4.332975 5.160343 5.730955 21 H 3.820837 2.717036 2.717449 4.259054 5.247484 22 O 3.969271 3.890810 3.066584 3.153783 3.915991 23 O 3.027158 3.066655 3.891092 4.642726 4.550264 11 12 13 14 15 11 H 0.000000 12 H 2.480655 0.000000 13 H 1.763024 2.569934 0.000000 14 H 2.878637 4.218503 2.250753 0.000000 15 C 3.294585 3.927799 4.391793 4.031503 0.000000 16 C 2.784474 2.954919 4.031881 4.391291 1.346704 17 C 4.876036 4.262044 5.699630 5.699585 2.288121 18 H 3.403804 4.595284 4.480032 3.679111 1.067706 19 H 2.214741 2.586661 3.679491 4.479246 2.246568 20 H 5.731745 5.160266 6.703314 6.703193 2.987564 21 H 5.247987 4.258772 5.748718 5.748916 3.000231 22 O 4.551375 4.642843 5.408369 4.898281 1.404740 23 O 3.916456 3.153793 4.898411 5.408154 2.262260 16 17 18 19 20 16 C 0.000000 17 C 2.288127 0.000000 18 H 2.246570 3.258329 0.000000 19 H 1.067705 3.258342 2.901212 0.000000 20 H 2.987586 1.097496 3.878821 3.878883 0.000000 21 H 3.000221 1.097043 3.915229 3.915193 1.866478 22 O 2.262270 1.457122 2.065554 3.322782 2.080454 23 O 1.404739 1.457125 3.322771 2.065561 2.080449 21 22 23 21 H 0.000000 22 O 2.082979 0.000000 23 O 2.082986 2.334996 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8626451 1.0131492 0.9425639 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1274092150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400760163424E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=5.73D-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=2.22D-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 -0.000710684 0.000195720 0.000397006 2 6 -0.000711959 -0.000196696 0.000398568 3 6 -0.008562540 -0.001337932 0.006033923 4 6 -0.002310457 -0.000028234 0.001198925 5 6 -0.002308372 0.000029210 0.001194937 6 6 -0.008557619 0.001337426 0.006030706 7 1 0.000120397 -0.000023579 -0.000073305 8 1 0.000120288 0.000023550 -0.000073110 9 1 -0.001310849 -0.000188139 0.000892175 10 1 0.000514850 0.000069927 0.000236374 11 1 0.000515144 -0.000070016 0.000235524 12 1 -0.001310254 0.000188183 0.000891986 13 1 -0.000318057 0.000006731 -0.000643408 14 1 -0.000317973 -0.000006294 -0.000643025 15 6 0.008366011 0.000077627 -0.007281045 16 6 0.008364961 -0.000080042 -0.007280207 17 6 0.001229384 0.000000982 0.000729410 18 1 0.000580716 -0.000013613 -0.000452613 19 1 0.000580951 0.000013422 -0.000452938 20 1 0.000157403 0.000000278 0.000236323 21 1 -0.000076421 -0.000000091 0.000025980 22 8 0.002974455 0.000049884 -0.000803170 23 8 0.002970627 -0.000048302 -0.000799017 ------------------------------------------------------------------- Cartesian Forces: Max 0.008562540 RMS 0.002726232 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 = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002844703 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.35149 # 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 -0.649288 0.730423 1.443884 2 6 0 -0.649239 -0.730000 1.444105 3 6 0 -1.221492 -1.413284 0.437569 4 6 0 -2.141875 -0.772134 -0.561270 5 6 0 -2.142243 0.771784 -0.561230 6 6 0 -1.221725 1.413350 0.437213 7 1 0 -0.079785 1.228117 2.225357 8 1 0 -0.079802 -1.227418 2.225803 9 1 0 -1.100954 -2.489956 0.333542 10 1 0 -1.935128 -1.149542 -1.581220 11 1 0 -1.936158 1.149334 -1.581258 12 1 0 -1.101286 2.489995 0.332813 13 1 0 -3.170922 1.125352 -0.322948 14 1 0 -3.170498 -1.126205 -0.323508 15 6 0 0.772293 -0.673523 -1.137417 16 6 0 0.772086 0.672883 -1.137799 17 6 0 2.388082 0.000335 0.335969 18 1 0 0.259478 -1.451355 -1.658744 19 1 0 0.258972 1.450260 -1.659507 20 1 0 3.439330 0.000372 0.020541 21 1 0 2.200733 0.000645 1.416851 22 8 0 1.737791 -1.167369 -0.244573 23 8 0 1.737503 1.167518 -0.245304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460423 0.000000 3 C 2.436302 1.344420 0.000000 4 C 2.916529 2.500254 1.501951 0.000000 5 C 2.500222 2.916468 2.572918 1.543919 0.000000 6 C 1.344418 2.436293 2.826634 2.572934 1.501948 7 H 1.087535 2.183771 3.387725 4.002313 3.496718 8 H 2.183770 1.087536 2.129737 3.496742 4.002252 9 H 3.436234 2.129517 1.088381 2.198890 3.538905 10 H 3.786675 3.313928 2.157393 1.107014 2.185125 11 H 3.314063 3.786936 3.339675 2.185117 1.107011 12 H 2.129524 3.436231 3.906534 3.538884 2.198898 13 H 3.104240 3.594954 3.289884 2.171679 1.113539 14 H 3.595447 3.104542 2.111937 1.113535 2.171677 15 C 3.264211 2.947575 2.646320 2.972212 3.303849 16 C 2.947661 3.264120 3.287588 3.303276 2.972461 17 C 3.314531 3.314615 3.877843 4.682121 4.682300 18 H 3.900297 3.312671 2.566954 2.726222 3.451832 19 H 3.312724 3.900101 3.845697 3.450975 2.726238 20 H 4.390407 4.390487 4.888313 5.664374 5.664582 21 H 2.942095 2.942265 3.830119 4.834087 4.834138 22 O 3.485778 2.956491 3.046826 3.912585 4.349167 23 O 2.956548 3.485859 3.985286 4.348754 3.912651 6 7 8 9 10 6 C 0.000000 7 H 2.129741 0.000000 8 H 3.387728 2.455536 0.000000 9 H 3.906550 4.294859 2.493472 0.000000 10 H 3.339376 4.856499 4.235766 2.481706 0.000000 11 H 2.157394 4.235876 4.856823 4.196244 2.298877 12 H 1.088379 2.493495 4.294880 4.979951 4.195837 13 H 2.111909 4.007436 4.646147 4.217369 2.878468 14 H 3.290251 4.646724 4.007696 2.564088 1.763100 15 C 3.287949 3.956074 3.513419 2.995363 2.784543 16 C 2.646552 3.513515 3.956094 3.959378 3.293458 17 C 3.877830 3.341796 3.342050 4.286598 4.867029 18 H 3.846236 4.730847 3.905760 2.626531 2.216617 19 H 2.567112 3.905928 4.730788 4.620275 3.402818 20 H 4.888308 4.330444 4.330697 5.187859 5.724748 21 H 3.829966 2.713140 2.713555 4.275253 5.236096 22 O 3.985434 3.891335 3.067574 3.184639 3.908615 23 O 3.046849 3.067633 3.891617 4.665727 4.543309 11 12 13 14 15 11 H 0.000000 12 H 2.481543 0.000000 13 H 1.763111 2.564306 0.000000 14 H 2.878126 4.217736 2.251557 0.000000 15 C 3.294770 3.959762 4.410017 4.051292 0.000000 16 C 2.785364 2.995683 4.051669 4.409507 1.346406 17 C 4.867752 4.286502 5.709847 5.709799 2.288171 18 H 3.404468 4.620846 4.493485 3.695038 1.067606 19 H 2.217042 2.626917 3.695420 4.492697 2.246448 20 H 5.725535 5.187767 6.714090 6.713968 2.984643 21 H 5.236603 4.274965 5.757303 5.757496 3.003203 22 O 4.544419 4.665838 5.418319 4.909096 1.404722 23 O 3.909078 3.184632 4.909220 5.418094 2.262063 16 17 18 19 20 16 C 0.000000 17 C 2.288177 0.000000 18 H 2.246450 3.258411 0.000000 19 H 1.067605 3.258422 2.901615 0.000000 20 H 2.984663 1.097551 3.878012 3.878068 0.000000 21 H 3.003194 1.096998 3.916128 3.916094 1.866495 22 O 2.262071 1.457203 2.065415 3.322789 2.080659 23 O 1.404721 1.457205 3.322780 2.065422 2.080654 21 22 23 21 H 0.000000 22 O 2.083003 0.000000 23 O 2.083010 2.334887 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8564288 1.0064096 0.9377109 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6501993098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000183 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.418023946048E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 -0.000797245 0.000146494 0.000412967 2 6 -0.000798429 -0.000147433 0.000414376 3 6 -0.007701413 -0.001016545 0.005374896 4 6 -0.002245744 -0.000018940 0.001127020 5 6 -0.002243885 0.000019874 0.001123442 6 6 -0.007697163 0.001016166 0.005372165 7 1 0.000076540 -0.000015637 -0.000054094 8 1 0.000076426 0.000015601 -0.000053912 9 1 -0.001192221 -0.000141251 0.000812971 10 1 0.000442640 0.000062433 0.000229240 11 1 0.000442944 -0.000062511 0.000228493 12 1 -0.001191668 0.000141303 0.000812799 13 1 -0.000282421 0.000009946 -0.000565678 14 1 -0.000282343 -0.000009552 -0.000565287 15 6 0.007561794 0.000052545 -0.006402784 16 6 0.007561129 -0.000054632 -0.006402383 17 6 0.001129499 0.000000894 0.000695986 18 1 0.000567366 -0.000009255 -0.000446912 19 1 0.000567584 0.000009074 -0.000447214 20 1 0.000150539 0.000000265 0.000246430 21 1 -0.000097674 -0.000000086 0.000020075 22 8 0.002978727 0.000055898 -0.000968198 23 8 0.002975016 -0.000054650 -0.000964398 ------------------------------------------------------------------- Cartesian Forces: Max 0.007701413 RMS 0.002458368 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003112772 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.60934 # 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 -0.650847 0.730628 1.444733 2 6 0 -0.650800 -0.730207 1.444956 3 6 0 -1.235272 -1.414938 0.447096 4 6 0 -2.145999 -0.772118 -0.559184 5 6 0 -2.146363 0.771770 -0.559150 6 6 0 -1.235497 1.415003 0.446735 7 1 0 -0.078418 1.227862 2.224430 8 1 0 -0.078437 -1.227164 2.224880 9 1 0 -1.126240 -2.493579 0.350712 10 1 0 -1.925820 -1.148455 -1.576983 11 1 0 -1.926844 1.148245 -1.577038 12 1 0 -1.126560 2.493619 0.349980 13 1 0 -3.177750 1.125842 -0.334593 14 1 0 -3.177324 -1.126686 -0.335144 15 6 0 0.785820 -0.673409 -1.148763 16 6 0 0.785613 0.672765 -1.149144 17 6 0 2.390124 0.000337 0.337258 18 1 0 0.271873 -1.451481 -1.668446 19 1 0 0.271372 1.450382 -1.669215 20 1 0 3.442710 0.000378 0.026154 21 1 0 2.198300 0.000644 1.417318 22 8 0 1.742017 -1.167305 -0.246029 23 8 0 1.741723 1.167456 -0.246754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460836 0.000000 3 C 2.437270 1.343945 0.000000 4 C 2.917089 2.500791 1.501746 0.000000 5 C 2.500762 2.917034 2.573773 1.543887 0.000000 6 C 1.343944 2.437262 2.829941 2.573788 1.501743 7 H 1.087586 2.183858 3.388454 4.002914 3.497533 8 H 2.183857 1.087587 2.129329 3.497555 4.002859 9 H 3.437790 2.129060 1.088414 2.198010 3.539916 10 H 3.779851 3.306467 2.155172 1.107259 2.184464 11 H 3.306610 3.780122 3.338457 2.184456 1.107257 12 H 2.129067 3.437787 3.911274 3.539897 2.198018 13 H 3.115675 3.605161 3.292388 2.171912 1.113352 14 H 3.605644 3.115971 2.113423 1.113348 2.171910 15 C 3.280480 2.965549 2.679821 2.992142 3.321729 16 C 2.965630 3.280392 3.315186 3.321158 2.992387 17 C 3.317730 3.317817 3.893400 4.687932 4.688110 18 H 3.912147 3.326384 2.597756 2.745560 3.467167 19 H 3.326441 3.911961 3.867662 3.466318 2.745579 20 H 4.393499 4.393584 4.905489 5.672128 5.672333 21 H 2.941303 2.941475 3.838569 4.834941 4.834993 22 O 3.490934 2.962441 3.066918 3.920575 4.356323 23 O 2.962488 3.491013 4.001585 4.355909 3.920634 6 7 8 9 10 6 C 0.000000 7 H 2.129332 0.000000 8 H 3.388456 2.455026 0.000000 9 H 3.911288 4.296263 2.492831 0.000000 10 H 3.338157 4.848765 4.227668 2.482881 0.000000 11 H 2.155174 4.227787 4.849098 4.197627 2.296700 12 H 1.088412 2.492852 4.296282 4.987199 4.197226 13 H 2.113394 4.020556 4.657604 4.216461 2.878070 14 H 3.292751 4.658169 4.020811 2.558465 1.763207 15 C 3.315539 3.967388 3.526337 3.036020 2.786043 16 C 2.680043 3.526427 3.967412 3.991301 3.294200 17 C 3.893378 3.340949 3.341208 4.310988 4.859157 18 H 3.868189 4.738783 3.915485 2.667899 2.220370 19 H 2.597913 3.915654 4.738734 4.646317 3.404425 20 H 4.905473 4.328681 4.328942 5.215406 5.719351 21 H 3.838412 2.709416 2.709834 4.290846 5.224426 22 O 4.001727 3.892811 3.069695 3.215898 3.901899 23 O 3.066927 3.069742 3.893092 4.688854 4.536939 11 12 13 14 15 11 H 0.000000 12 H 2.482717 0.000000 13 H 1.763218 2.558678 0.000000 14 H 2.877727 4.216828 2.252528 0.000000 15 C 3.295510 3.991678 4.428325 4.071111 0.000000 16 C 2.786861 3.036328 4.071488 4.427809 1.346174 17 C 4.859880 4.310880 5.720084 5.720033 2.288227 18 H 3.406066 4.646878 4.507954 3.712161 1.067525 19 H 2.220796 2.668278 3.712544 4.507164 2.246334 20 H 5.720134 5.215299 6.725124 6.725002 2.982194 21 H 5.224937 4.290551 5.765169 5.765355 3.005697 22 O 4.538049 4.688958 5.428671 4.920315 1.404697 23 O 3.902359 3.215874 4.920433 5.428436 2.261891 16 17 18 19 20 16 C 0.000000 17 C 2.288232 0.000000 18 H 2.246336 3.258468 0.000000 19 H 1.067523 3.258478 2.901864 0.000000 20 H 2.982213 1.097598 3.877341 3.877392 0.000000 21 H 3.005688 1.096963 3.916852 3.916820 1.866520 22 O 2.261898 1.457276 2.065272 3.322731 2.080847 23 O 1.404696 1.457279 3.322724 2.065278 2.080842 21 22 23 21 H 0.000000 22 O 2.083032 0.000000 23 O 2.083039 2.334761 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504770 0.9995158 0.9327357 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1689373023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000197 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433579323846E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=5.05D-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 -0.000888004 0.000110527 0.000430086 2 6 -0.000889097 -0.000111417 0.000431346 3 6 -0.006897103 -0.000760535 0.004764497 4 6 -0.002166320 -0.000013286 0.001061619 5 6 -0.002164652 0.000014164 0.001058436 6 6 -0.006893429 0.000760260 0.004762180 7 1 0.000039842 -0.000010126 -0.000037519 8 1 0.000039728 0.000010086 -0.000037351 9 1 -0.001071125 -0.000101139 0.000731395 10 1 0.000373399 0.000054929 0.000219924 11 1 0.000373704 -0.000054999 0.000219275 12 1 -0.001070616 0.000101199 0.000731240 13 1 -0.000250568 0.000011118 -0.000490325 14 1 -0.000250503 -0.000010765 -0.000489936 15 6 0.006815737 0.000035377 -0.005612380 16 6 0.006815334 -0.000037171 -0.005612268 17 6 0.001032470 0.000000814 0.000663459 18 1 0.000544821 -0.000006215 -0.000430093 19 1 0.000545018 0.000006047 -0.000430368 20 1 0.000142751 0.000000251 0.000254455 21 1 -0.000116283 -0.000000082 0.000014029 22 8 0.002969212 0.000054312 -0.001102561 23 8 0.002965682 -0.000053349 -0.001099141 ------------------------------------------------------------------- Cartesian Forces: Max 0.006897103 RMS 0.002213645 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003372778 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.86719 # 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 -0.652770 0.730788 1.445717 2 6 0 -0.652726 -0.730369 1.445943 3 6 0 -1.248978 -1.416300 0.456464 4 6 0 -2.150414 -0.772092 -0.556993 5 6 0 -2.150775 0.771745 -0.556965 6 6 0 -1.249196 1.416365 0.456098 7 1 0 -0.077748 1.227686 2.223776 8 1 0 -0.077771 -1.226989 2.224230 9 1 0 -1.151381 -2.496734 0.367789 10 1 0 -1.917133 -1.147420 -1.572500 11 1 0 -1.918150 1.147209 -1.572570 12 1 0 -1.151689 2.496774 0.367053 13 1 0 -3.184571 1.126386 -0.345734 14 1 0 -3.184143 -1.127222 -0.346276 15 6 0 0.799372 -0.673320 -1.159820 16 6 0 0.799164 0.672673 -1.160202 17 6 0 2.392198 0.000339 0.338624 18 1 0 0.285024 -1.451551 -1.678732 19 1 0 0.284528 1.450448 -1.679508 20 1 0 3.446301 0.000384 0.032563 21 1 0 2.195160 0.000642 1.417722 22 8 0 1.746691 -1.167239 -0.247838 23 8 0 1.746392 1.167391 -0.248558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461156 0.000000 3 C 2.438047 1.343536 0.000000 4 C 2.917607 2.501312 1.501561 0.000000 5 C 2.501286 2.917557 2.574455 1.543837 0.000000 6 C 1.343534 2.438039 2.832666 2.574469 1.501559 7 H 1.087628 2.183942 3.389076 4.003465 3.498263 8 H 2.183941 1.087629 2.128982 3.498283 4.003415 9 H 3.439104 2.128642 1.088450 2.197198 3.540750 10 H 3.773051 3.299038 2.153003 1.107495 2.183825 11 H 3.299189 3.773330 3.337117 2.183818 1.107493 12 H 2.128649 3.439102 3.915305 3.540734 2.197204 13 H 3.126629 3.614952 3.294737 2.172171 1.113159 14 H 3.615423 3.126918 2.114905 1.113154 2.172168 15 C 3.296826 2.983596 2.712956 3.012374 3.339912 16 C 2.983673 3.296741 3.342499 3.339344 3.012615 17 C 3.321302 3.321393 3.908825 4.694050 4.694225 18 H 3.924824 3.341118 2.629347 2.766103 3.483464 19 H 3.341178 3.924647 3.890021 3.482624 2.766124 20 H 4.396917 4.397006 4.922634 5.680450 5.680651 21 H 2.940171 2.940345 3.846274 4.835352 4.835405 22 O 3.496863 2.969335 3.087410 3.929268 4.364111 23 O 2.969372 3.496940 4.018054 4.363694 3.929320 6 7 8 9 10 6 C 0.000000 7 H 2.128984 0.000000 8 H 3.389078 2.454675 0.000000 9 H 3.915317 4.297520 2.492241 0.000000 10 H 3.336817 4.841092 4.219567 2.484299 0.000000 11 H 2.153007 4.219692 4.841436 4.198958 2.294629 12 H 1.088449 2.492259 4.297537 4.993508 4.198562 13 H 2.114876 4.032988 4.668543 4.215444 2.877767 14 H 3.295097 4.669095 4.033237 2.552954 1.763333 15 C 3.342844 3.978930 3.539452 3.076339 2.788275 16 C 2.713168 3.539537 3.978958 4.022999 3.295603 17 C 3.908795 3.340781 3.341046 4.335109 4.851812 18 H 3.890537 4.747577 3.926214 2.709965 2.225596 19 H 2.629503 3.926384 4.747536 4.672633 3.407005 20 H 4.922608 4.327425 4.327693 5.242771 5.714902 21 H 3.846112 2.705822 2.706242 4.305645 5.212526 22 O 4.018193 3.895269 3.073003 3.247364 3.895989 23 O 3.087405 3.073037 3.895550 4.711983 4.531290 11 12 13 14 15 11 H 0.000000 12 H 2.484135 0.000000 13 H 1.763343 2.553162 0.000000 14 H 2.877424 4.215810 2.253608 0.000000 15 C 3.296910 4.023367 4.446737 4.090998 0.000000 16 C 2.789091 3.076634 4.091375 4.446215 1.345993 17 C 4.852533 4.334990 5.730329 5.730275 2.288284 18 H 3.408637 4.673185 4.523354 3.730382 1.067458 19 H 2.226024 2.710338 3.730766 4.522562 2.246226 20 H 5.715679 5.242648 6.736426 6.736304 2.980249 21 H 5.213040 4.305344 5.772225 5.772405 3.007685 22 O 4.532400 4.712080 5.439452 4.931978 1.404664 23 O 3.896445 3.247323 4.932090 5.439207 2.261739 16 17 18 19 20 16 C 0.000000 17 C 2.288289 0.000000 18 H 2.246228 3.258510 0.000000 19 H 1.067457 3.258519 2.901999 0.000000 20 H 2.980267 1.097636 3.876895 3.876942 0.000000 21 H 3.007677 1.096940 3.917334 3.917306 1.866553 22 O 2.261745 1.457345 2.065130 3.322633 2.081020 23 O 1.404664 1.457347 3.322627 2.065135 2.081015 21 22 23 21 H 0.000000 22 O 2.083065 0.000000 23 O 2.083071 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): 1.8447753 0.9924668 0.9276271 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6831687814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000212 0.000000 0.000081 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447557319678E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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=5.80D-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 -0.000978020 0.000084126 0.000449098 2 6 -0.000979018 -0.000084956 0.000450214 3 6 -0.006149223 -0.000560517 0.004201305 4 6 -0.002077579 -0.000010228 0.001003247 5 6 -0.002076078 0.000011041 0.001000441 6 6 -0.006146038 0.000560328 0.004199335 7 1 0.000008931 -0.000006466 -0.000022907 8 1 0.000008819 0.000006424 -0.000022755 9 1 -0.000951488 -0.000068179 0.000650075 10 1 0.000308301 0.000047814 0.000208734 11 1 0.000308599 -0.000047878 0.000208175 12 1 -0.000951027 0.000068242 0.000649939 13 1 -0.000222613 0.000011051 -0.000418645 14 1 -0.000222566 -0.000010737 -0.000418272 15 6 0.006128900 0.000023646 -0.004907413 16 6 0.006128662 -0.000025184 -0.004907474 17 6 0.000940169 0.000000740 0.000631192 18 1 0.000516081 -0.000004056 -0.000405901 19 1 0.000516254 0.000003900 -0.000406144 20 1 0.000134080 0.000000237 0.000260077 21 1 -0.000131751 -0.000000077 0.000007790 22 8 0.002944951 0.000048448 -0.001206570 23 8 0.002941653 -0.000047719 -0.001203541 ------------------------------------------------------------------- Cartesian Forces: Max 0.006149223 RMS 0.001991426 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 = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003604812 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.12503 # 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 -0.655120 0.730911 1.446862 2 6 0 -0.655078 -0.730493 1.447090 3 6 0 -1.262578 -1.417408 0.465647 4 6 0 -2.155128 -0.772059 -0.554678 5 6 0 -2.155485 0.771715 -0.554657 6 6 0 -1.262789 1.417473 0.465277 7 1 0 -0.077803 1.227567 2.223420 8 1 0 -0.077829 -1.226871 2.223878 9 1 0 -1.176160 -2.499429 0.384610 10 1 0 -1.909188 -1.146444 -1.567789 11 1 0 -1.910198 1.146232 -1.567874 12 1 0 -1.176457 2.499471 0.383871 13 1 0 -3.191401 1.126962 -0.356249 14 1 0 -3.190972 -1.127790 -0.356782 15 6 0 0.812948 -0.673251 -1.170597 16 6 0 0.812740 0.672601 -1.170978 17 6 0 2.394301 0.000340 0.340071 18 1 0 0.298831 -1.451580 -1.689476 19 1 0 0.298340 1.450473 -1.690259 20 1 0 3.450102 0.000391 0.039819 21 1 0 2.191268 0.000640 1.418047 22 8 0 1.751846 -1.167178 -0.250013 23 8 0 1.751541 1.167331 -0.250728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461404 0.000000 3 C 2.438660 1.343182 0.000000 4 C 2.918065 2.501790 1.501394 0.000000 5 C 2.501766 2.918020 2.574988 1.543774 0.000000 6 C 1.343181 2.438652 2.834881 2.575001 1.501391 7 H 1.087661 2.184018 3.389595 4.003950 3.498896 8 H 2.184017 1.087661 2.128687 3.498914 4.003905 9 H 3.440196 2.128268 1.088487 2.196462 3.541423 10 H 3.766333 3.291702 2.150904 1.107720 2.183216 11 H 3.291860 3.766620 3.335696 2.183208 1.107717 12 H 2.128273 3.440194 3.918679 3.541409 2.196468 13 H 3.137003 3.624239 3.296921 2.172445 1.112964 14 H 3.624699 3.137285 2.116358 1.112959 2.172442 15 C 3.313304 3.001776 2.745700 3.032919 3.358408 16 C 3.001849 3.313222 3.369514 3.357843 3.033156 17 C 3.325310 3.325405 3.924097 4.700476 4.700650 18 H 3.938261 3.356778 2.661526 2.787729 3.500646 19 H 3.356841 3.938093 3.912689 3.499814 2.787752 20 H 4.400714 4.400808 4.939720 5.689351 5.689548 21 H 2.938716 2.938892 3.853177 4.835273 4.835326 22 O 3.503657 2.977270 3.108301 3.938703 4.372568 23 O 2.977296 3.503732 4.034722 4.372149 3.938748 6 7 8 9 10 6 C 0.000000 7 H 2.128689 0.000000 8 H 3.389596 2.454439 0.000000 9 H 3.918689 4.298617 2.491714 0.000000 10 H 3.335395 4.833546 4.211541 2.485912 0.000000 11 H 2.150910 4.211674 4.833899 4.200219 2.292676 12 H 1.088485 2.491730 4.298632 4.998899 4.199829 13 H 2.116329 4.044664 4.678880 4.214353 2.877546 14 H 3.297276 4.679419 4.044908 2.547650 1.763478 15 C 3.369851 3.990726 3.552807 3.116110 2.791362 16 C 2.745903 3.552885 3.990759 4.054300 3.297768 17 C 3.924060 3.341316 3.341587 4.358787 4.845107 18 H 3.913193 4.757146 3.937856 2.752349 2.232323 19 H 2.661681 3.938027 4.757115 4.699038 3.410595 20 H 4.939684 4.326684 4.326960 5.269752 5.711535 21 H 3.853011 2.702344 2.702767 4.319480 5.200457 22 O 4.034858 3.898755 3.077565 3.278850 3.891033 23 O 3.108282 3.077587 3.899035 4.734999 4.526494 11 12 13 14 15 11 H 0.000000 12 H 2.485747 0.000000 13 H 1.763487 2.547854 0.000000 14 H 2.877203 4.214719 2.254751 0.000000 15 C 3.299071 4.054660 4.465282 4.110994 0.000000 16 C 2.792175 3.116394 4.111371 4.464754 1.345852 17 C 4.845826 4.358656 5.740575 5.740518 2.288344 18 H 3.412216 4.699579 4.539614 3.749619 1.067402 19 H 2.232751 2.752714 3.750004 4.538820 2.246124 20 H 5.712307 5.269613 6.748007 6.747885 2.978839 21 H 5.200974 4.319172 5.778396 5.778570 3.009147 22 O 4.527603 4.735090 5.450693 4.944127 1.404623 23 O 3.891484 3.278793 4.944233 5.450437 2.261605 16 17 18 19 20 16 C 0.000000 17 C 2.288348 0.000000 18 H 2.246127 3.258546 0.000000 19 H 1.067401 3.258554 2.902053 0.000000 20 H 2.978855 1.097665 3.876750 3.876792 0.000000 21 H 3.009140 1.096930 3.917519 3.917494 1.866595 22 O 2.261611 1.457411 2.064991 3.322512 2.081176 23 O 1.404623 1.457413 3.322508 2.064997 2.081172 21 22 23 21 H 0.000000 22 O 2.083102 0.000000 23 O 2.083108 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): 1.8393078 0.9852628 0.9223755 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1923808840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000228 0.000000 0.000100 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460090842298E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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=1.08D-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 -0.001062579 0.000064551 0.000470262 2 6 -0.001063490 -0.000065313 0.000471240 3 6 -0.005457362 -0.000407070 0.003684060 4 6 -0.001983459 -0.000008775 0.000951097 5 6 -0.001982103 0.000009516 0.000948646 6 6 -0.005454596 0.000406951 0.003682383 7 1 -0.000017176 -0.000004150 -0.000009794 8 1 -0.000017281 0.000004107 -0.000009660 9 1 -0.000836213 -0.000042228 0.000571003 10 1 0.000248144 0.000041266 0.000195940 11 1 0.000248426 -0.000041326 0.000195465 12 1 -0.000835800 0.000042294 0.000570881 13 1 -0.000198470 0.000010302 -0.000351578 14 1 -0.000198442 -0.000010023 -0.000351228 15 6 0.005500923 0.000015670 -0.004283563 16 6 0.005500783 -0.000016989 -0.004283717 17 6 0.000853978 0.000000672 0.000598287 18 1 0.000483420 -0.000002495 -0.000377156 19 1 0.000483566 0.000002352 -0.000377363 20 1 0.000124568 0.000000223 0.000263006 21 1 -0.000143722 -0.000000075 0.000001296 22 8 0.002904956 0.000040791 -0.001281074 23 8 0.002901929 -0.000040250 -0.001278434 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500923 RMS 0.001790732 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 = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003790304 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.38287 # 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 -0.657955 0.731004 1.448195 2 6 0 -0.657915 -0.730588 1.448426 3 6 0 -1.276030 -1.418296 0.474612 4 6 0 -2.160148 -0.772024 -0.552224 5 6 0 -2.160501 0.771682 -0.552209 6 6 0 -1.276234 1.418361 0.474239 7 1 0 -0.078623 1.227487 2.223398 8 1 0 -0.078651 -1.226792 2.223859 9 1 0 -1.200370 -2.501687 0.401015 10 1 0 -1.902104 -1.145528 -1.562877 11 1 0 -1.903106 1.145314 -1.562977 12 1 0 -1.200654 2.501731 0.400271 13 1 0 -3.198262 1.127550 -0.366017 14 1 0 -3.197831 -1.128370 -0.366540 15 6 0 0.826548 -0.673198 -1.181101 16 6 0 0.826339 0.672544 -1.181483 17 6 0 2.396433 0.000342 0.341598 18 1 0 0.313197 -1.451579 -1.700563 19 1 0 0.312709 1.450468 -1.701352 20 1 0 3.454110 0.000398 0.047954 21 1 0 2.186596 0.000638 1.418274 22 8 0 1.757506 -1.167125 -0.252563 23 8 0 1.757196 1.167279 -0.253273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461592 0.000000 3 C 2.439133 1.342878 0.000000 4 C 2.918450 2.502203 1.501240 0.000000 5 C 2.502182 2.918410 2.575394 1.543706 0.000000 6 C 1.342877 2.439127 2.836657 2.575406 1.501238 7 H 1.087686 2.184083 3.390016 4.004356 3.499424 8 H 2.184082 1.087687 2.128440 3.499440 4.004317 9 H 3.441089 2.127938 1.088520 2.195807 3.541953 10 H 3.759765 3.284529 2.148891 1.107931 2.182639 11 H 3.284693 3.760060 3.334230 2.182631 1.107929 12 H 2.127943 3.441087 3.921456 3.541941 2.195813 13 H 3.146708 3.632939 3.298935 2.172726 1.112770 14 H 3.633388 3.146984 2.117762 1.112766 2.172723 15 C 3.329974 3.020155 2.778019 3.053785 3.377225 16 C 3.020224 3.329896 3.396207 3.376663 3.054019 17 C 3.329821 3.329920 3.939189 4.707217 4.707388 18 H 3.952402 3.373280 2.694093 2.810322 3.518635 19 H 3.373346 3.952242 3.935571 3.517811 2.810348 20 H 4.404945 4.405044 4.956708 5.698837 5.699029 21 H 2.936971 2.937149 3.859229 4.834671 4.834725 22 O 3.511399 2.986334 3.129571 3.948913 4.381728 23 O 2.986350 3.511473 4.051602 4.381307 3.948951 6 7 8 9 10 6 C 0.000000 7 H 2.128442 0.000000 8 H 3.390017 2.454280 0.000000 9 H 3.921465 4.299551 2.491259 0.000000 10 H 3.333928 4.826196 4.203684 2.487664 0.000000 11 H 2.148899 4.203822 4.826557 4.201395 2.290842 12 H 1.088519 2.491273 4.299564 5.003418 4.201009 13 H 2.117733 4.055516 4.688535 4.213227 2.877392 14 H 3.299285 4.689062 4.055754 2.542635 1.763640 15 C 3.396536 4.002817 3.566456 3.155132 2.795423 16 C 2.778214 3.566529 4.002855 4.085045 3.300796 17 C 3.939144 3.342597 3.342874 4.381856 4.839159 18 H 3.936065 4.767430 3.950338 2.794681 2.240577 19 H 2.694247 3.950509 4.767407 4.725345 3.415226 20 H 4.956661 4.326488 4.326772 5.296155 5.709374 21 H 3.859059 2.699000 2.699425 4.332203 5.188297 22 O 4.051735 3.903321 3.083456 3.310174 3.887177 23 O 3.129539 3.083465 3.903601 4.757794 4.522678 11 12 13 14 15 11 H 0.000000 12 H 2.487498 0.000000 13 H 1.763649 2.542834 0.000000 14 H 2.877050 4.213591 2.255921 0.000000 15 C 3.302094 4.085395 4.483988 4.131140 0.000000 16 C 2.796233 3.155403 4.131517 4.483456 1.345742 17 C 4.839876 4.381714 5.750820 5.750760 2.288407 18 H 3.416838 4.725876 4.556673 3.769801 1.067355 19 H 2.241005 2.795039 3.770188 4.555878 2.246029 20 H 5.710139 5.296000 6.759874 6.759752 2.977984 21 H 5.188815 4.331888 5.783625 5.783794 3.010072 22 O 4.523786 4.757878 5.462422 4.956800 1.404575 23 O 3.887623 3.310099 4.956900 5.462155 2.261487 16 17 18 19 20 16 C 0.000000 17 C 2.288411 0.000000 18 H 2.246031 3.258584 0.000000 19 H 1.067354 3.258591 2.902047 0.000000 20 H 2.977999 1.097683 3.876968 3.877006 0.000000 21 H 3.010065 1.096933 3.917359 3.917336 1.866646 22 O 2.261492 1.457475 2.064860 3.322382 2.081317 23 O 1.404575 1.457477 3.322378 2.064865 2.081314 21 22 23 21 H 0.000000 22 O 2.083142 0.000000 23 O 2.083148 2.334404 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340575 0.9779060 0.9169742 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6961091298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000247 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471311778574E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=4.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.73D-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 -0.001137504 0.000049758 0.000493302 2 6 -0.001138330 -0.000050442 0.000494154 3 6 -0.004821167 -0.000291353 0.003211734 4 6 -0.001886651 -0.000008132 0.000903616 5 6 -0.001885434 0.000008801 0.000901502 6 6 -0.004818753 0.000291287 0.003210303 7 1 -0.000039116 -0.000002760 0.000002071 8 1 -0.000039215 0.000002717 0.000002187 9 1 -0.000727412 -0.000022784 0.000495699 10 1 0.000193458 0.000035325 0.000181834 11 1 0.000193720 -0.000035380 0.000181434 12 1 -0.000727043 0.000022850 0.000495593 13 1 -0.000177919 0.000009232 -0.000289822 14 1 -0.000177906 -0.000008989 -0.000289504 15 6 0.004930335 0.000010303 -0.003735277 16 6 0.004930222 -0.000011434 -0.003735443 17 6 0.000774896 0.000000602 0.000563771 18 1 0.000448581 -0.000001347 -0.000346003 19 1 0.000448702 0.000001217 -0.000346177 20 1 0.000114278 0.000000204 0.000262996 21 1 -0.000151958 -0.000000067 -0.000005484 22 8 0.002848482 0.000033026 -0.001327376 23 8 0.002845733 -0.000032635 -0.001325110 ------------------------------------------------------------------- Cartesian Forces: Max 0.004930335 RMS 0.001610329 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003913130 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 4.64071 # 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 -0.661328 0.731074 1.449748 2 6 0 -0.661290 -0.730660 1.449981 3 6 0 -1.289287 -1.418998 0.483322 4 6 0 -2.165480 -0.771989 -0.549617 5 6 0 -2.165831 0.771648 -0.549607 6 6 0 -1.289485 1.419062 0.482945 7 1 0 -0.080248 1.227430 2.223751 8 1 0 -0.080280 -1.226737 2.224217 9 1 0 -1.223808 -2.503542 0.416843 10 1 0 -1.895996 -1.144672 -1.557800 11 1 0 -1.896989 1.144457 -1.557913 12 1 0 -1.224081 2.503587 0.416096 13 1 0 -3.205176 1.128138 -0.374921 14 1 0 -3.204744 -1.128950 -0.375434 15 6 0 0.840168 -0.673156 -1.191342 16 6 0 0.839959 0.672500 -1.191724 17 6 0 2.398595 0.000344 0.343200 18 1 0 0.328026 -1.451557 -1.711884 19 1 0 0.327542 1.450442 -1.712679 20 1 0 3.458312 0.000404 0.056976 21 1 0 2.181138 0.000635 1.418380 22 8 0 1.763689 -1.167082 -0.255489 23 8 0 1.763373 1.167237 -0.256195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461733 0.000000 3 C 2.439492 1.342617 0.000000 4 C 2.918756 2.502537 1.501098 0.000000 5 C 2.502518 2.918720 2.575694 1.543637 0.000000 6 C 1.342616 2.439486 2.838060 2.575705 1.501096 7 H 1.087706 2.184135 3.390347 4.004678 3.499844 8 H 2.184134 1.087707 2.128234 3.499859 4.004643 9 H 3.441804 2.127654 1.088551 2.195237 3.542358 10 H 3.753422 3.277599 2.146981 1.108128 2.182097 11 H 3.277769 3.753724 3.332753 2.182089 1.108126 12 H 2.127659 3.441802 3.923702 3.542348 2.195242 13 H 3.155668 3.640982 3.300774 2.173009 1.112582 14 H 3.641420 3.155936 2.119095 1.112578 2.173005 15 C 3.346895 3.038794 2.809868 3.074980 3.396367 16 C 3.038860 3.346821 3.422547 3.395808 3.075210 17 C 3.334897 3.335000 3.954066 4.714276 4.714445 18 H 3.967193 3.390551 2.726847 2.833770 3.537351 19 H 3.390619 3.967041 3.958566 3.536534 2.833797 20 H 4.409662 4.409766 4.973547 5.708904 5.709092 21 H 2.934984 2.935164 3.864394 4.833534 4.833588 22 O 3.520161 2.996600 3.151185 3.959922 4.391617 23 O 2.996607 3.520232 4.068689 4.391194 3.959952 6 7 8 9 10 6 C 0.000000 7 H 2.128235 0.000000 8 H 3.390348 2.454167 0.000000 9 H 3.923710 4.300325 2.490881 0.000000 10 H 3.332451 4.819122 4.196095 2.489493 0.000000 11 H 2.146991 4.196238 4.819491 4.202467 2.289130 12 H 1.088550 2.490893 4.300337 5.007128 4.202086 13 H 2.119066 4.065480 4.697438 4.212102 2.877294 14 H 3.301120 4.697953 4.065713 2.537974 1.763819 15 C 3.422869 4.015252 3.580463 3.193206 2.800573 16 C 2.810054 3.580531 4.015295 4.115077 3.304780 17 C 3.954013 3.344678 3.344961 4.404165 4.834084 18 H 3.959049 4.778377 3.963603 2.836607 2.250376 19 H 2.726999 3.963775 4.778363 4.751373 3.420925 20 H 4.973491 4.326882 4.327174 5.321794 5.708529 21 H 3.864220 2.695832 2.696261 4.343689 5.176137 22 O 4.068820 3.909018 3.090747 3.341152 3.884560 23 O 3.151140 3.090743 3.909297 4.780256 4.519964 11 12 13 14 15 11 H 0.000000 12 H 2.489327 0.000000 13 H 1.763828 2.538169 0.000000 14 H 2.876953 4.212465 2.257087 0.000000 15 C 3.306073 4.115419 4.502888 4.151477 0.000000 16 C 2.801378 3.193466 4.151853 4.502351 1.345656 17 C 4.834797 4.404012 5.761064 5.761002 2.288474 18 H 3.422527 4.751894 4.574474 3.790862 1.067315 19 H 2.250804 2.836957 3.791249 4.573678 2.245941 20 H 5.709288 5.321624 6.772029 6.771907 2.977694 21 H 5.176656 4.343369 5.787880 5.788044 3.010456 22 O 4.521071 4.780335 5.474661 4.970027 1.404519 23 O 3.885002 3.341060 4.970120 5.474383 2.261383 16 17 18 19 20 16 C 0.000000 17 C 2.288478 0.000000 18 H 2.245943 3.258626 0.000000 19 H 1.067315 3.258633 2.902000 0.000000 20 H 2.977707 1.097690 3.877596 3.877629 0.000000 21 H 3.010450 1.096950 3.916816 3.916796 1.866707 22 O 2.261388 1.457538 2.064738 3.322252 2.081443 23 O 1.404519 1.457539 3.322249 2.064743 2.081440 21 22 23 21 H 0.000000 22 O 2.083186 0.000000 23 O 2.083192 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): 1.8290075 0.9704016 0.9114202 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1940334633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000267 0.000000 0.000143 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481348597903E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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=1.79D-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 -0.001199311 0.000038298 0.000517293 2 6 -0.001200062 -0.000038905 0.000518024 3 6 -0.004240376 -0.000205481 0.002783544 4 6 -0.001788812 -0.000007733 0.000859002 5 6 -0.001787724 0.000008330 0.000857199 6 6 -0.004238266 0.000205455 0.002782316 7 1 -0.000057288 -0.000001970 0.000012767 8 1 -0.000057379 0.000001930 0.000012867 9 1 -0.000626557 -0.000009098 0.000425312 10 1 0.000144621 0.000029966 0.000166775 11 1 0.000144856 -0.000030016 0.000166442 12 1 -0.000626231 0.000009161 0.000425216 13 1 -0.000160637 0.000008071 -0.000233893 14 1 -0.000160639 -0.000007857 -0.000233612 15 6 0.004414686 0.000006729 -0.003256137 16 6 0.004414578 -0.000007703 -0.003256293 17 6 0.000703632 0.000000540 0.000526776 18 1 0.000412924 -0.000000493 -0.000314083 19 1 0.000413015 0.000000375 -0.000314220 20 1 0.000103343 0.000000189 0.000259893 21 1 -0.000156360 -0.000000065 -0.000012531 22 8 0.002775221 0.000026194 -0.001347286 23 8 0.002772766 -0.000025918 -0.001345370 ------------------------------------------------------------------- Cartesian Forces: Max 0.004414686 RMS 0.001448796 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003962975 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 4.89853 # 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 -0.665280 0.731125 1.451553 2 6 0 -0.665245 -0.730713 1.451789 3 6 0 -1.302298 -1.419543 0.491738 4 6 0 -2.171129 -0.771955 -0.546848 5 6 0 -2.171476 0.771616 -0.546844 6 6 0 -1.302489 1.419607 0.491357 7 1 0 -0.082717 1.227385 2.224524 8 1 0 -0.082753 -1.226693 2.224993 9 1 0 -1.246291 -2.505032 0.431946 10 1 0 -1.890965 -1.143878 -1.552598 11 1 0 -1.891950 1.143661 -1.552723 12 1 0 -1.246552 2.505079 0.431195 13 1 0 -3.212162 1.128710 -0.382856 14 1 0 -3.211730 -1.129515 -0.383360 15 6 0 0.853800 -0.673124 -1.201327 16 6 0 0.853591 0.672464 -1.201710 17 6 0 2.400791 0.000345 0.344865 18 1 0 0.343222 -1.451521 -1.723340 19 1 0 0.342741 1.450402 -1.724139 20 1 0 3.462690 0.000412 0.066860 21 1 0 2.174918 0.000633 1.418340 22 8 0 1.770398 -1.167049 -0.258783 23 8 0 1.770076 1.167205 -0.259484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461838 0.000000 3 C 2.439756 1.342394 0.000000 4 C 2.918980 2.502787 1.500966 0.000000 5 C 2.502770 2.918948 2.575908 1.543571 0.000000 6 C 1.342393 2.439751 2.839150 2.575918 1.500964 7 H 1.087721 2.184171 3.390597 4.004913 3.500160 8 H 2.184170 1.087722 2.128064 3.500173 4.004883 9 H 3.442366 2.127417 1.088576 2.194748 3.542657 10 H 3.747380 3.270999 2.145187 1.108310 2.181592 11 H 3.271174 3.747689 3.331295 2.181584 1.108307 12 H 2.127421 3.442365 3.925484 3.542649 2.194752 13 H 3.163817 3.648310 3.302437 2.173286 1.112401 14 H 3.648738 3.164079 2.120340 1.112397 2.173282 15 C 3.364119 3.057751 2.841192 3.096500 3.415834 16 C 3.057813 3.364049 3.448495 3.415278 3.096726 17 C 3.340598 3.340704 3.968693 4.721658 4.721825 18 H 3.982583 3.408520 2.759588 2.857954 3.556710 19 H 3.408591 3.982439 3.981564 3.555901 2.857982 20 H 4.414913 4.415022 4.990181 5.719538 5.719722 21 H 2.932823 2.933004 3.868659 4.831872 4.831926 22 O 3.529992 3.008122 3.173089 3.971740 4.402246 23 O 3.008118 3.530061 4.085962 4.401820 3.971763 6 7 8 9 10 6 C 0.000000 7 H 2.128065 0.000000 8 H 3.390598 2.454077 0.000000 9 H 3.925491 4.300950 2.490580 0.000000 10 H 3.330992 4.812410 4.188876 2.491337 0.000000 11 H 2.145198 4.189024 4.812786 4.203421 2.287539 12 H 1.088576 2.490591 4.300960 5.010111 4.203044 13 H 2.120311 4.074505 4.705529 4.211014 2.877241 14 H 3.302779 4.706034 4.074733 2.533717 1.764014 15 C 3.448810 4.028083 3.594890 3.230147 2.806908 16 C 2.841370 3.594953 4.028130 4.144252 3.309804 17 C 3.968633 3.347620 3.347909 4.425574 4.829987 18 H 3.982038 4.789946 3.977604 2.877793 2.261722 19 H 2.759738 3.977775 4.789940 4.776943 3.427704 20 H 4.990115 4.327920 4.328220 5.346498 5.709086 21 H 3.868481 2.692911 2.693343 4.353849 5.164085 22 O 4.086090 3.915885 3.099494 3.371604 3.883306 23 O 3.173031 3.099477 3.916165 4.802278 4.518458 11 12 13 14 15 11 H 0.000000 12 H 2.491170 0.000000 13 H 1.764022 2.533908 0.000000 14 H 2.876901 4.211377 2.258225 0.000000 15 C 3.311092 4.144584 4.522008 4.172038 0.000000 16 C 2.807709 3.230395 4.172413 4.521467 1.345589 17 C 4.830697 4.425410 5.771311 5.771247 2.288548 18 H 3.429296 4.777456 4.592956 3.812731 1.067282 19 H 2.262148 2.878134 3.813117 4.592159 2.245858 20 H 5.709837 5.346313 6.784465 6.784344 2.977962 21 H 5.164605 4.353523 5.791157 5.791315 3.010308 22 O 4.519563 4.802351 5.487423 4.983826 1.404458 23 O 3.883742 3.371496 4.983914 5.487136 2.261292 16 17 18 19 20 16 C 0.000000 17 C 2.288551 0.000000 18 H 2.245860 3.258677 0.000000 19 H 1.067281 3.258683 2.901924 0.000000 20 H 2.977973 1.097687 3.878661 3.878690 0.000000 21 H 3.010303 1.096981 3.915867 3.915850 1.866777 22 O 2.261295 1.457599 2.064627 3.322127 2.081553 23 O 1.404458 1.457601 3.322125 2.064631 2.081550 21 22 23 21 H 0.000000 22 O 2.083233 0.000000 23 O 2.083238 2.334254 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8241416 0.9627592 0.9057154 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6860636291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000289 0.000000 0.000166 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490324258429E-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=9.64D-08 Max=8.98D-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 -0.001245413 0.000029145 0.000540749 2 6 -0.001246096 -0.000029673 0.000541374 3 6 -0.003714497 -0.000142755 0.002398745 4 6 -0.001690869 -0.000007222 0.000815630 5 6 -0.001689909 0.000007752 0.000814116 6 6 -0.003712646 0.000142758 0.002397687 7 1 -0.000071954 -0.000001541 0.000022252 8 1 -0.000072037 0.000001504 0.000022337 9 1 -0.000534683 -0.000000274 0.000360725 10 1 0.000101869 0.000025146 0.000151132 11 1 0.000102072 -0.000025189 0.000150857 12 1 -0.000534394 0.000000334 0.000360638 13 1 -0.000146188 0.000006950 -0.000184174 14 1 -0.000146200 -0.000006765 -0.000183934 15 6 0.003950822 0.000004398 -0.002839389 16 6 0.003950700 -0.000005243 -0.002839515 17 6 0.000640612 0.000000480 0.000486700 18 1 0.000377505 0.000000145 -0.000282636 19 1 0.000377567 -0.000000252 -0.000282739 20 1 0.000091957 0.000000173 0.000253634 21 1 -0.000156951 -0.000000062 -0.000019738 22 8 0.002685451 0.000020803 -0.001343025 23 8 0.002683281 -0.000020613 -0.001341425 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950822 RMS 0.001304551 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003941352 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.15636 # 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 -0.669843 0.731162 1.453640 2 6 0 -0.669810 -0.730751 1.453877 3 6 0 -1.315012 -1.419959 0.499825 4 6 0 -2.177093 -0.771924 -0.543917 5 6 0 -2.177436 0.771586 -0.543918 6 6 0 -1.315197 1.420023 0.499440 7 1 0 -0.086058 1.227343 2.225754 8 1 0 -0.086097 -1.226653 2.226227 9 1 0 -1.267657 -2.506203 0.446192 10 1 0 -1.887092 -1.143144 -1.547317 11 1 0 -1.888070 1.142926 -1.547454 12 1 0 -1.267906 2.506251 0.445437 13 1 0 -3.219241 1.129258 -0.389739 14 1 0 -3.218809 -1.130056 -0.390234 15 6 0 0.867435 -0.673099 -1.211065 16 6 0 0.867225 0.672437 -1.211448 17 6 0 2.403030 0.000347 0.346570 18 1 0 0.358691 -1.451476 -1.734837 19 1 0 0.358212 1.450353 -1.735641 20 1 0 3.467224 0.000419 0.077542 21 1 0 2.167995 0.000631 1.418122 22 8 0 1.777623 -1.167026 -0.262427 23 8 0 1.777296 1.167182 -0.263125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461913 0.000000 3 C 2.439944 1.342204 0.000000 4 C 2.919127 2.502954 1.500843 0.000000 5 C 2.502940 2.919099 2.576052 1.543510 0.000000 6 C 1.342203 2.439939 2.839982 2.576061 1.500841 7 H 1.087732 2.184191 3.390777 4.005068 3.500380 8 H 2.184190 1.087733 2.127925 3.500391 4.005042 9 H 3.442799 2.127224 1.088598 2.194337 3.542869 10 H 3.741719 3.264814 2.143523 1.108475 2.181124 11 H 3.264995 3.742033 3.329884 2.181117 1.108472 12 H 2.127227 3.442797 3.926869 3.542862 2.194340 13 H 3.171114 3.654882 3.303925 2.173554 1.112231 14 H 3.655302 3.171370 2.121483 1.112227 2.173549 15 C 3.381690 3.077071 2.871937 3.118334 3.435614 16 C 3.077129 3.381623 3.474009 3.435062 3.118556 17 C 3.346975 3.347085 3.983038 4.729365 4.729529 18 H 3.998521 3.427121 2.792130 2.882756 3.576624 19 H 3.427192 3.998383 4.004457 3.575820 2.882784 20 H 4.420741 4.420854 5.006553 5.730710 5.730890 21 H 2.930574 2.930757 3.872039 4.829724 4.829777 22 O 3.540917 3.020921 3.195215 3.984359 4.413610 23 O 3.020907 3.540985 4.103384 4.413181 3.984375 6 7 8 9 10 6 C 0.000000 7 H 2.127926 0.000000 8 H 3.390777 2.453996 0.000000 9 H 3.926875 4.301440 2.490353 0.000000 10 H 3.329581 4.806142 4.182127 2.493132 0.000000 11 H 2.143535 4.182280 4.806524 4.204245 2.286071 12 H 1.088597 2.490362 4.301448 5.012454 4.203872 13 H 2.121455 4.082556 4.712769 4.209993 2.877225 14 H 3.304264 4.713263 4.082779 2.529898 1.764222 15 C 3.474316 4.041355 3.609795 3.265791 2.814503 16 C 2.872106 3.609852 4.041407 4.172439 3.315932 17 C 3.982971 3.351478 3.351774 4.445971 4.826958 18 H 4.004922 4.802099 3.992294 2.917935 2.274593 19 H 2.792276 3.992463 4.802100 4.801893 3.435561 20 H 5.006478 4.329661 4.329969 5.370116 5.711095 21 H 3.871857 2.690324 2.690760 4.362634 5.152260 22 O 4.103511 3.923946 3.109727 3.401362 3.883510 23 O 3.195144 3.109698 3.924226 4.823757 4.518241 11 12 13 14 15 11 H 0.000000 12 H 2.492964 0.000000 13 H 1.764230 2.530086 0.000000 14 H 2.876885 4.210355 2.259314 0.000000 15 C 3.317215 4.172763 4.541365 4.192847 0.000000 16 C 2.815300 3.266027 4.193221 4.540820 1.345536 17 C 4.827665 4.445796 5.781568 5.781502 2.288626 18 H 3.437145 4.802396 4.612058 3.835332 1.067253 19 H 2.275018 2.918267 3.835717 4.611258 2.245782 20 H 5.711839 5.369916 6.797164 6.797045 2.978764 21 H 5.152780 4.362301 5.793486 5.793640 3.009650 22 O 4.519345 4.823825 5.500708 4.998203 1.404393 23 O 3.883941 3.401238 4.998285 5.500411 2.261211 16 17 18 19 20 16 C 0.000000 17 C 2.288629 0.000000 18 H 2.245784 3.258737 0.000000 19 H 1.067252 3.258742 2.901828 0.000000 20 H 2.978774 1.097672 3.880167 3.880193 0.000000 21 H 3.009646 1.097026 3.914505 3.914490 1.866855 22 O 2.261214 1.457660 2.064527 3.322012 2.081648 23 O 1.404393 1.457661 3.322010 2.064531 2.081645 21 22 23 21 H 0.000000 22 O 2.083281 0.000000 23 O 2.083286 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): 1.8194445 0.9549929 0.8998669 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1723909029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498354311353E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=4.18D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.32D-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 -0.001274177 0.000021672 0.000561737 2 6 -0.001274803 -0.000022124 0.000562275 3 6 -0.003242730 -0.000097671 0.002056490 4 6 -0.001593185 -0.000006468 0.000772230 5 6 -0.001592350 0.000006937 0.000770982 6 6 -0.003241103 0.000097697 0.002055572 7 1 -0.000083316 -0.000001311 0.000030422 8 1 -0.000083393 0.000001276 0.000030494 9 1 -0.000452417 0.000004684 0.000302565 10 1 0.000065307 0.000020835 0.000135360 11 1 0.000065476 -0.000020872 0.000135136 12 1 -0.000452162 -0.000004630 0.000302484 13 1 -0.000134066 0.000005935 -0.000140896 14 1 -0.000134085 -0.000005776 -0.000140698 15 6 0.003535069 0.000002912 -0.002478176 16 6 0.003534917 -0.000003648 -0.002478264 17 6 0.000586007 0.000000426 0.000443320 18 1 0.000343141 0.000000618 -0.000252565 19 1 0.000343178 -0.000000714 -0.000252638 20 1 0.000080407 0.000000159 0.000244285 21 1 -0.000153906 -0.000000061 -0.000026907 22 8 0.002580043 0.000016993 -0.001317263 23 8 0.002578148 -0.000016869 -0.001315946 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535069 RMS 0.001175901 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003870791 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.41418 # 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 -0.675027 0.731187 1.456031 2 6 0 -0.674997 -0.730778 1.456270 3 6 0 -1.327386 -1.420271 0.507553 4 6 0 -2.183361 -0.771895 -0.540826 5 6 0 -2.183702 0.771559 -0.540832 6 6 0 -1.327565 1.420335 0.507165 7 1 0 -0.090279 1.227300 2.227472 8 1 0 -0.090322 -1.226611 2.227948 9 1 0 -1.287782 -2.507102 0.459477 10 1 0 -1.884428 -1.142472 -1.542005 11 1 0 -1.885399 1.142253 -1.542153 12 1 0 -1.288020 2.507151 0.458718 13 1 0 -3.226427 1.129774 -0.395519 14 1 0 -3.225995 -1.130564 -0.396006 15 6 0 0.881059 -0.673080 -1.220563 16 6 0 0.880849 0.672415 -1.220946 17 6 0 2.405322 0.000349 0.348289 18 1 0 0.374344 -1.451423 -1.746297 19 1 0 0.373866 1.450296 -1.747105 20 1 0 3.471885 0.000426 0.088920 21 1 0 2.160464 0.000628 1.417697 22 8 0 1.785340 -1.167012 -0.266394 23 8 0 1.785008 1.167168 -0.267088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461965 0.000000 3 C 2.440072 1.342042 0.000000 4 C 2.919206 2.503048 1.500727 0.000000 5 C 2.503036 2.919182 2.576141 1.543455 0.000000 6 C 1.342042 2.440068 2.840605 2.576149 1.500725 7 H 1.087741 2.184197 3.390897 4.005153 3.500517 8 H 2.184196 1.087741 2.127814 3.500527 4.005130 9 H 3.443124 2.127071 1.088615 2.193994 3.543008 10 H 3.736505 3.259122 2.141998 1.108624 2.180695 11 H 3.259307 3.736825 3.328543 2.180688 1.108622 12 H 2.127074 3.443123 3.927923 3.543003 2.193997 13 H 3.177538 3.660679 3.305241 2.173809 1.112074 14 H 3.661091 3.177790 2.122513 1.112070 2.173803 15 C 3.399636 3.096784 2.902052 3.140458 3.455687 16 C 3.096839 3.399573 3.499048 3.455138 3.140677 17 C 3.354067 3.354181 3.997078 4.737394 4.737556 18 H 4.014956 3.446286 2.824304 2.908053 3.596998 19 H 3.446356 4.014823 4.027144 3.596199 2.908079 20 H 4.427176 4.427294 5.022613 5.742375 5.742551 21 H 2.928343 2.928528 3.874585 4.827154 4.827208 22 O 3.552931 3.034985 3.217484 3.997752 4.425683 23 O 3.034961 3.552997 4.120910 4.425252 3.997761 6 7 8 9 10 6 C 0.000000 7 H 2.127814 0.000000 8 H 3.390898 2.453911 0.000000 9 H 3.927928 4.301811 2.490192 0.000000 10 H 3.328239 4.800391 4.175936 2.494821 0.000000 11 H 2.142011 4.176094 4.800779 4.204933 2.284726 12 H 1.088614 2.490199 4.301818 5.014254 4.204563 13 H 2.122485 4.089623 4.719140 4.209065 2.877237 14 H 3.305577 4.719626 4.089841 2.526534 1.764442 15 C 3.499350 4.055106 3.625217 3.300006 2.823398 16 C 2.902213 3.625269 4.055162 4.199537 3.323199 17 C 3.997004 3.356302 3.356603 4.465276 4.825061 18 H 4.027602 4.814797 4.007628 2.956782 2.288938 19 H 2.824446 4.007794 4.814805 4.826083 3.444474 20 H 5.022528 4.332163 4.332480 5.392536 5.714563 21 H 3.874400 2.688178 2.688617 4.370046 5.140785 22 O 4.121035 3.933198 3.121442 3.430279 3.885227 23 O 3.217401 3.121401 3.933478 4.844605 4.519360 11 12 13 14 15 11 H 0.000000 12 H 2.494653 0.000000 13 H 1.764449 2.526720 0.000000 14 H 2.876898 4.209426 2.260337 0.000000 15 C 3.324477 4.199852 4.560967 4.213915 0.000000 16 C 2.824190 3.300231 4.214288 4.560419 1.345495 17 C 4.825764 4.465090 5.791843 5.791776 2.288707 18 H 3.446051 4.826578 4.631709 3.858584 1.067228 19 H 2.289360 2.957103 3.858967 4.630907 2.245711 20 H 5.715301 5.392320 6.810102 6.809984 2.980056 21 H 5.141305 4.369707 5.794938 5.795088 3.008517 22 O 4.520464 4.844668 5.514500 5.013143 1.404326 23 O 3.885653 3.430138 5.013220 5.514194 2.261139 16 17 18 19 20 16 C 0.000000 17 C 2.288710 0.000000 18 H 2.245713 3.258804 0.000000 19 H 1.067227 3.258809 2.901719 0.000000 20 H 2.980065 1.097647 3.882094 3.882117 0.000000 21 H 3.008513 1.097082 3.912741 3.912728 1.866942 22 O 2.261142 1.457718 2.064441 3.321907 2.081729 23 O 1.404326 1.457720 3.321905 2.064445 2.081726 21 22 23 21 H 0.000000 22 O 2.083330 0.000000 23 O 2.083335 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): 1.8149025 0.9471213 0.8938865 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6535032614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000335 0.000000 0.000210 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505545224573E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=8.36D-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 -0.001284988 0.000015530 0.000578210 2 6 -0.001285563 -0.000015909 0.000578671 3 6 -0.002823696 -0.000065839 0.001755610 4 6 -0.001495833 -0.000005480 0.000727988 5 6 -0.001495129 0.000005894 0.000726979 6 6 -0.002822255 0.000065878 0.001754809 7 1 -0.000091572 -0.000001180 0.000037157 8 1 -0.000091645 0.000001150 0.000037220 9 1 -0.000380045 0.000006792 0.000251210 10 1 0.000034894 0.000017023 0.000119925 11 1 0.000035028 -0.000017050 0.000119742 12 1 -0.000379819 -0.000006743 0.000251134 13 1 -0.000123730 0.000005047 -0.000104112 14 1 -0.000123750 -0.000004914 -0.000103959 15 6 0.003163437 0.000001986 -0.002165828 16 6 0.003163265 -0.000002632 -0.002165875 17 6 0.000539684 0.000000369 0.000396863 18 1 0.000310439 0.000000961 -0.000224483 19 1 0.000310455 -0.000001047 -0.000224534 20 1 0.000069040 0.000000140 0.000232048 21 1 -0.000147533 -0.000000055 -0.000033759 22 8 0.002460486 0.000014656 -0.001273046 23 8 0.002458828 -0.000014577 -0.001271971 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163437 RMS 0.001061106 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003796620 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.67200 # 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 -0.680829 0.731203 1.458740 2 6 0 -0.680801 -0.730796 1.458982 3 6 0 -1.339388 -1.420499 0.514903 4 6 0 -2.189916 -0.771869 -0.537590 5 6 0 -2.190254 0.771536 -0.537599 6 6 0 -1.339560 1.420563 0.514512 7 1 0 -0.095372 1.227253 2.229693 8 1 0 -0.095418 -1.226566 2.230172 9 1 0 -1.306592 -2.507777 0.471736 10 1 0 -1.882982 -1.141862 -1.536710 11 1 0 -1.883947 1.141641 -1.536867 12 1 0 -1.306819 2.507828 0.470972 13 1 0 -3.233726 1.130250 -0.400182 14 1 0 -3.233294 -1.131033 -0.400662 15 6 0 0.894658 -0.673066 -1.229828 16 6 0 0.894446 0.672397 -1.230211 17 6 0 2.407684 0.000350 0.349986 18 1 0 0.390098 -1.451365 -1.757654 19 1 0 0.389620 1.450234 -1.758464 20 1 0 3.476649 0.000434 0.100854 21 1 0 2.152452 0.000626 1.417035 22 8 0 1.793511 -1.167003 -0.270647 23 8 0 1.793173 1.167160 -0.271337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461999 0.000000 3 C 2.440154 1.341906 0.000000 4 C 2.919230 2.503081 1.500620 0.000000 5 C 2.503070 2.919210 2.576189 1.543405 0.000000 6 C 1.341906 2.440150 2.841062 2.576196 1.500618 7 H 1.087747 2.184188 3.390969 4.005179 3.500588 8 H 2.184187 1.087747 2.127726 3.500596 4.005159 9 H 3.443364 2.126954 1.088629 2.193713 3.543093 10 H 3.731792 3.253980 2.140619 1.108758 2.180305 11 H 3.254169 3.732117 3.327291 2.180297 1.108755 12 H 2.126957 3.443363 3.928707 3.543088 2.193715 13 H 3.183098 3.665707 3.306390 2.174046 1.111933 14 H 3.666113 3.183346 2.123425 1.111929 2.174041 15 C 3.417971 3.116905 2.931501 3.162839 3.476022 16 C 3.116955 3.417911 3.523585 3.475475 3.163055 17 C 3.361903 3.362021 4.010805 4.745740 4.745900 18 H 4.031834 3.465947 2.855974 2.933726 3.617739 19 H 3.466016 4.031705 4.049540 3.616945 2.933751 20 H 4.434241 4.434365 5.038322 5.754479 5.754651 21 H 2.926254 2.926441 3.876388 4.824259 4.824312 22 O 3.565996 3.050264 3.239815 4.011868 4.438421 23 O 3.050232 3.566060 4.138489 4.437987 4.011871 6 7 8 9 10 6 C 0.000000 7 H 2.127726 0.000000 8 H 3.390969 2.453819 0.000000 9 H 3.928711 4.302083 2.490089 0.000000 10 H 3.326987 4.795211 4.170367 2.496358 0.000000 11 H 2.140633 4.170528 4.795605 4.205482 2.283504 12 H 1.088629 2.490095 4.302089 5.015605 4.205115 13 H 2.123397 4.095720 4.724650 4.208245 2.877272 14 H 3.306723 4.725129 4.095935 2.523625 1.764671 15 C 3.523880 4.069355 3.641182 3.332714 2.833590 16 C 2.931654 3.641228 4.069416 4.225483 3.331604 17 C 4.010724 3.362124 3.362431 4.483456 4.824323 18 H 4.049991 4.828003 4.023558 2.994152 2.304670 19 H 2.856110 4.023721 4.828016 4.849410 3.454397 20 H 5.038228 4.335478 4.335803 5.413693 5.719450 21 H 3.876199 2.686585 2.687027 4.376147 5.129778 22 O 4.138612 3.943608 3.134597 3.458244 3.888464 23 O 3.239721 3.134544 3.943888 4.864758 4.521822 11 12 13 14 15 11 H 0.000000 12 H 2.496190 0.000000 13 H 1.764677 2.523808 0.000000 14 H 2.876934 4.208606 2.261283 0.000000 15 C 3.332879 4.225790 4.580809 4.235238 0.000000 16 C 2.834378 3.332927 4.235609 4.580257 1.345463 17 C 4.825025 4.483259 5.802149 5.802081 2.288788 18 H 3.455968 4.849898 4.651835 3.882398 1.067207 19 H 2.305091 2.994461 3.882777 4.651030 2.245645 20 H 5.720182 5.413462 6.823244 6.823128 2.981777 21 H 5.130300 4.375803 5.795623 5.795769 3.006957 22 O 4.522926 4.864815 5.528767 5.028615 1.404258 23 O 3.888886 3.458087 5.028686 5.528453 2.261076 16 17 18 19 20 16 C 0.000000 17 C 2.288790 0.000000 18 H 2.245647 3.258877 0.000000 19 H 1.067207 3.258881 2.901600 0.000000 20 H 2.981785 1.097612 3.884401 3.884421 0.000000 21 H 3.006953 1.097149 3.910603 3.910592 1.867037 22 O 2.261079 1.457775 2.064369 3.321813 2.081796 23 O 1.404258 1.457776 3.321811 2.064373 2.081794 21 22 23 21 H 0.000000 22 O 2.083379 0.000000 23 O 2.083383 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): 1.8105039 0.9391668 0.8877903 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1301477704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511993052551E-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=3.90D-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=8.76D-08 Max=8.09D-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 -0.001278157 0.000010544 0.000588304 2 6 -0.001278691 -0.000010857 0.000588704 3 6 -0.002455327 -0.000043803 0.001494441 4 6 -0.001398817 -0.000004371 0.000682532 5 6 -0.001398248 0.000004734 0.000681744 6 6 -0.002454044 0.000043850 0.001493734 7 1 -0.000096944 -0.000001091 0.000042369 8 1 -0.000097015 0.000001065 0.000042426 9 1 -0.000317489 0.000007011 0.000206780 10 1 0.000010433 0.000013692 0.000105264 11 1 0.000010531 -0.000013710 0.000105116 12 1 -0.000317288 -0.000006967 0.000206707 13 1 -0.000114655 0.000004282 -0.000073689 14 1 -0.000114673 -0.000004172 -0.000073578 15 6 0.002831787 0.000001424 -0.001896028 16 6 0.002831585 -0.000001996 -0.001896036 17 6 0.000501206 0.000000323 0.000347980 18 1 0.000279823 0.000001196 -0.000198754 19 1 0.000279821 -0.000001272 -0.000198784 20 1 0.000058247 0.000000127 0.000217277 21 1 -0.000138295 -0.000000053 -0.000039965 22 8 0.002328824 0.000013506 -0.001213707 23 8 0.002327388 -0.000013463 -0.001212836 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831787 RMS 0.000958437 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003778199 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.92983 # 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 -0.687224 0.731213 1.461771 2 6 0 -0.687198 -0.730807 1.462015 3 6 0 -1.351002 -1.420662 0.521872 4 6 0 -2.196733 -0.771847 -0.534224 5 6 0 -2.197068 0.771514 -0.534237 6 6 0 -1.351168 1.420727 0.521477 7 1 0 -0.101301 1.227201 2.232416 8 1 0 -0.101352 -1.226515 2.232899 9 1 0 -1.324069 -2.508274 0.482949 10 1 0 -1.882722 -1.141312 -1.531470 11 1 0 -1.883682 1.141091 -1.531636 12 1 0 -1.324284 2.508326 0.482181 13 1 0 -3.241140 1.130684 -0.403756 14 1 0 -3.240709 -1.131461 -0.404231 15 6 0 0.908216 -0.673055 -1.238869 16 6 0 0.908004 0.672383 -1.239253 17 6 0 2.410137 0.000352 0.351623 18 1 0 0.405886 -1.451304 -1.768857 19 1 0 0.405408 1.450169 -1.769669 20 1 0 3.481490 0.000441 0.113174 21 1 0 2.144119 0.000623 1.416111 22 8 0 1.802085 -1.166998 -0.275140 23 8 0 1.801742 1.167155 -0.275828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462020 0.000000 3 C 2.440200 1.341791 0.000000 4 C 2.919213 2.503068 1.500520 0.000000 5 C 2.503058 2.919194 2.576205 1.543361 0.000000 6 C 1.341791 2.440197 2.841389 2.576211 1.500518 7 H 1.087751 2.184168 3.391002 4.005162 3.500608 8 H 2.184167 1.087752 2.127659 3.500616 4.005145 9 H 3.443536 2.126867 1.088642 2.193482 3.543135 10 H 3.727608 3.249422 2.139387 1.108877 2.179953 11 H 3.249615 3.727938 3.326142 2.179945 1.108874 12 H 2.126869 3.443535 3.929280 3.543132 2.193485 13 H 3.187829 3.669995 3.307382 2.174265 1.111807 14 H 3.670396 3.188074 2.124216 1.111803 2.174259 15 C 3.436692 3.137428 2.960269 3.185435 3.496581 16 C 3.137474 3.436635 3.547606 3.496034 3.185647 17 C 3.370495 3.370616 4.024231 4.754394 4.754553 18 H 4.049102 3.486041 2.887046 2.959663 3.638760 19 H 3.486107 4.048978 4.071584 3.637968 2.959686 20 H 4.441950 4.442078 5.053667 5.766955 5.767124 21 H 2.924440 2.924629 3.877575 4.821152 4.821206 22 O 3.580046 3.066676 3.262136 4.026638 4.451762 23 O 3.066635 3.580109 4.156070 4.451325 4.026635 6 7 8 9 10 6 C 0.000000 7 H 2.127658 0.000000 8 H 3.391002 2.453716 0.000000 9 H 3.929283 4.302275 2.490033 0.000000 10 H 3.325836 4.790632 4.165455 2.497712 0.000000 11 H 2.139402 4.165620 4.791032 4.205899 2.282403 12 H 1.088641 2.490038 4.302280 5.016601 4.205533 13 H 2.124189 4.100891 4.729334 4.207543 2.877326 14 H 3.307713 4.729807 4.101103 2.521152 1.764906 15 C 3.547895 4.084106 3.657693 3.363895 2.845034 16 C 2.960413 3.657732 4.084171 4.250260 3.341112 17 C 4.024143 3.368956 3.369270 4.500528 4.824736 18 H 4.072030 4.841675 4.040033 3.029945 2.321675 19 H 2.887174 4.040192 4.841693 4.871822 3.465263 20 H 5.053564 4.339646 4.339979 5.433580 5.725664 21 H 3.877382 2.685658 2.686103 4.381060 5.119345 22 O 4.156191 3.955112 3.149107 3.485192 3.893177 23 O 3.262029 3.149043 3.955393 4.884181 4.525586 11 12 13 14 15 11 H 0.000000 12 H 2.497543 0.000000 13 H 1.764912 2.521334 0.000000 14 H 2.876987 4.207905 2.262145 0.000000 15 C 3.342385 4.250560 4.600874 4.256799 0.000000 16 C 2.845819 3.364094 4.257169 4.600319 1.345438 17 C 4.825436 4.500320 5.812502 5.812433 2.288866 18 H 3.466830 4.872303 4.672361 3.906681 1.067190 19 H 2.322094 3.030241 3.907058 4.671552 2.245583 20 H 5.726391 5.433334 6.836550 6.836437 2.983849 21 H 5.119869 4.380710 5.795685 5.795828 3.005032 22 O 4.526692 4.884233 5.543465 5.044571 1.404192 23 O 3.893596 3.485019 5.044636 5.543143 2.261019 16 17 18 19 20 16 C 0.000000 17 C 2.288868 0.000000 18 H 2.245585 3.258951 0.000000 19 H 1.067190 3.258955 2.901473 0.000000 20 H 2.983856 1.097568 3.887022 3.887041 0.000000 21 H 3.005029 1.097224 3.908141 3.908131 1.867139 22 O 2.261022 1.457829 2.064313 3.321729 2.081851 23 O 1.404192 1.457830 3.321728 2.064317 2.081849 21 22 23 21 H 0.000000 22 O 2.083425 0.000000 23 O 2.083429 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): 1.8062385 0.9311533 0.8815965 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6032464285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000378 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517782642595E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=5.73D-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=7.84D-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 -0.001254837 0.000006622 0.000590692 2 6 -0.001255343 -0.000006874 0.000591051 3 6 -0.002134701 -0.000028863 0.001270655 4 6 -0.001302243 -0.000003268 0.000635891 5 6 -0.001301804 0.000003590 0.000635298 6 6 -0.002133554 0.000028915 0.001270026 7 1 -0.000099696 -0.000001021 0.000046023 8 1 -0.000099764 0.000000999 0.000046074 9 1 -0.000264367 0.000006165 0.000169128 10 1 -0.000008451 0.000010867 0.000091740 11 1 -0.000008391 -0.000010874 0.000091619 12 1 -0.000264186 -0.000006127 0.000169059 13 1 -0.000106393 0.000003611 -0.000049293 14 1 -0.000106404 -0.000003523 -0.000049226 15 6 0.002535996 0.000001087 -0.001662944 16 6 0.002535781 -0.000001596 -0.001662930 17 6 0.000469844 0.000000277 0.000297679 18 1 0.000251539 0.000001344 -0.000175529 19 1 0.000251523 -0.000001412 -0.000175545 20 1 0.000048388 0.000000112 0.000200444 21 1 -0.000126759 -0.000000050 -0.000045202 22 8 0.002187535 0.000013193 -0.001142708 23 8 0.002186285 -0.000013174 -0.001142002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535996 RMS 0.000866253 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003865925 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 6.18766 # 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 -0.694175 0.731218 1.465115 2 6 0 -0.694152 -0.730813 1.465361 3 6 0 -1.362233 -1.420776 0.528470 4 6 0 -2.203779 -0.771826 -0.530751 5 6 0 -2.204111 0.771496 -0.530767 6 6 0 -1.362393 1.420841 0.528072 7 1 0 -0.108015 1.227144 2.235624 8 1 0 -0.108071 -1.226459 2.236110 9 1 0 -1.340254 -2.508634 0.493145 10 1 0 -1.883570 -1.140821 -1.526317 11 1 0 -1.884528 1.140600 -1.526490 12 1 0 -1.340457 2.508688 0.492372 13 1 0 -3.248662 1.131074 -0.406312 14 1 0 -3.248231 -1.131846 -0.406785 15 6 0 0.921725 -0.673047 -1.247698 16 6 0 0.921512 0.672372 -1.248082 17 6 0 2.412706 0.000353 0.353157 18 1 0 0.421655 -1.451240 -1.779874 19 1 0 0.421175 1.450100 -1.780687 20 1 0 3.486392 0.000449 0.125689 21 1 0 2.135641 0.000621 1.414907 22 8 0 1.811003 -1.166995 -0.279826 23 8 0 1.810656 1.167151 -0.280511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462030 0.000000 3 C 2.440222 1.341695 0.000000 4 C 2.919165 2.503022 1.500428 0.000000 5 C 2.503013 2.919149 2.576199 1.543322 0.000000 6 C 1.341695 2.440219 2.841618 2.576204 1.500427 7 H 1.087755 2.184137 3.391005 4.005114 3.500594 8 H 2.184136 1.087755 2.127608 3.500601 4.005099 9 H 3.443659 2.126805 1.088653 2.193294 3.543148 10 H 3.723957 3.245452 2.138298 1.108982 2.179638 11 H 3.245649 3.724292 3.325102 2.179631 1.108980 12 H 2.126807 3.443658 3.929690 3.543145 2.193296 13 H 3.191791 3.673595 3.308228 2.174464 1.111697 14 H 3.673992 3.192033 2.124893 1.111694 2.174458 15 C 3.455785 3.158336 2.988367 3.208200 3.517321 16 C 3.158377 3.455730 3.571120 3.516776 3.208409 17 C 3.379841 3.379966 4.037389 4.763348 4.763506 18 H 4.066713 3.506507 2.917471 2.985769 3.659983 19 H 3.506569 4.066591 4.093248 3.659191 2.985789 20 H 4.450306 4.450439 5.068656 5.779737 5.779902 21 H 2.923038 2.923230 3.878307 4.817969 4.818024 22 O 3.594989 3.084110 3.284384 4.041979 4.465632 23 O 3.084060 3.595052 4.173613 4.465192 4.041971 6 7 8 9 10 6 C 0.000000 7 H 2.127608 0.000000 8 H 3.391005 2.453603 0.000000 9 H 3.929693 4.302404 2.490015 0.000000 10 H 3.324794 4.786654 4.161201 2.498866 0.000000 11 H 2.138315 4.161370 4.787059 4.206194 2.281420 12 H 1.088653 2.490019 4.302409 5.017322 4.205828 13 H 2.124865 4.105207 4.733252 4.206961 2.877393 14 H 3.308558 4.733721 4.105417 2.519086 1.765144 15 C 3.571403 4.099344 3.674733 3.393592 2.857643 16 C 2.988503 3.674766 4.099414 4.273904 3.351652 17 C 4.037295 3.376794 3.377114 4.516561 4.826250 18 H 4.093689 4.855772 4.057002 3.064151 2.339811 19 H 2.917592 4.057155 4.855793 4.893314 3.476985 20 H 5.068544 4.344694 4.345036 5.452250 5.733071 21 H 3.878111 2.685504 2.685953 4.384958 5.109574 22 O 4.173732 3.967622 3.164856 3.511112 3.899269 23 O 3.284266 3.164780 3.967904 4.902874 4.530571 11 12 13 14 15 11 H 0.000000 12 H 2.498697 0.000000 13 H 1.765149 2.519266 0.000000 14 H 2.877053 4.207324 2.262920 0.000000 15 C 3.352924 4.274195 4.621138 4.278571 0.000000 16 C 2.858428 3.393779 4.278941 4.620578 1.345419 17 C 4.826952 4.516343 5.822921 5.822851 2.288936 18 H 3.478551 4.893789 4.693213 3.931342 1.067177 19 H 2.340230 3.064434 3.931716 4.692398 2.245524 20 H 5.733796 5.451989 6.849984 6.849873 2.986185 21 H 5.110101 4.384602 5.795299 5.795440 3.002813 22 O 4.531680 4.902921 5.558537 5.060949 1.404128 23 O 3.899687 3.510923 5.061010 5.558207 2.260968 16 17 18 19 20 16 C 0.000000 17 C 2.288938 0.000000 18 H 2.245526 3.259022 0.000000 19 H 1.067176 3.259026 2.901340 0.000000 20 H 2.986191 1.097516 3.889881 3.889898 0.000000 21 H 3.002811 1.097305 3.905416 3.905407 1.867247 22 O 2.260970 1.457880 2.064274 3.321655 2.081896 23 O 1.404128 1.457881 3.321654 2.064278 2.081894 21 22 23 21 H 0.000000 22 O 2.083467 0.000000 23 O 2.083471 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): 1.8020980 0.9231047 0.8753242 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0737878698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000395 0.000000 0.000256 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522987532086E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-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=8.31D-08 Max=7.61D-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 -0.001216842 0.000003684 0.000584756 2 6 -0.001217331 -0.000003883 0.000585090 3 6 -0.001858100 -0.000018935 0.001081243 4 6 -0.001206401 -0.000002294 0.000588406 5 6 -0.001206102 0.000002577 0.000587995 6 6 -0.001857069 0.000018994 0.001080680 7 1 -0.000100129 -0.000000956 0.000048159 8 1 -0.000100199 0.000000937 0.000048207 9 1 -0.000220007 0.000004883 0.000137867 10 1 -0.000022280 0.000008521 0.000079588 11 1 -0.000022256 -0.000008517 0.000079489 12 1 -0.000219841 -0.000004851 0.000137799 13 1 -0.000098603 0.000003036 -0.000030414 14 1 -0.000098605 -0.000002969 -0.000030387 15 6 0.002272078 0.000000871 -0.001461322 16 6 0.002271855 -0.000001328 -0.001461290 17 6 0.000444576 0.000000237 0.000247224 18 1 0.000225693 0.000001423 -0.000154796 19 1 0.000225668 -0.000001483 -0.000154802 20 1 0.000039756 0.000000099 0.000182122 21 1 -0.000113568 -0.000000047 -0.000049202 22 8 0.002039399 0.000013353 -0.001063494 23 8 0.002038310 -0.000013351 -0.001062920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272078 RMS 0.000783069 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004070581 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.44549 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701633 0.731219 1.468753 2 6 0 -0.701613 -0.730815 1.469000 3 6 0 -1.373104 -1.420854 0.534724 4 6 0 -2.211019 -0.771808 -0.527195 5 6 0 -2.211350 0.771480 -0.527213 6 6 0 -1.373258 1.420920 0.534323 7 1 0 -0.115444 1.227081 2.239284 8 1 0 -0.115504 -1.226398 2.239773 9 1 0 -1.355241 -2.508892 0.502392 10 1 0 -1.885417 -1.140384 -1.521270 11 1 0 -1.886375 1.140164 -1.521449 12 1 0 -1.355433 2.508946 0.501614 13 1 0 -3.256281 1.131421 -0.407956 14 1 0 -3.255850 -1.132189 -0.408427 15 6 0 0.935178 -0.673041 -1.256330 16 6 0 0.934963 0.672364 -1.256713 17 6 0 2.415420 0.000355 0.354547 18 1 0 0.437370 -1.451173 -1.790691 19 1 0 0.436888 1.450029 -1.791504 20 1 0 3.491343 0.000456 0.138203 21 1 0 2.127205 0.000618 1.413414 22 8 0 1.820205 -1.166990 -0.284654 23 8 0 1.819852 1.167147 -0.285337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462033 0.000000 3 C 2.440226 1.341614 0.000000 4 C 2.919100 2.502955 1.500344 0.000000 5 C 2.502947 2.919086 2.576178 1.543288 0.000000 6 C 1.341614 2.440223 2.841774 2.576183 1.500343 7 H 1.087757 2.184099 3.390988 4.005047 3.500557 8 H 2.184098 1.087758 2.127572 3.500564 4.005034 9 H 3.443744 2.126763 1.088664 2.193140 3.543141 10 H 3.720816 3.242045 2.137344 1.109075 2.179358 11 H 3.242246 3.721157 3.324170 2.179351 1.109073 12 H 2.126765 3.443743 3.929980 3.543138 2.193142 13 H 3.195063 3.676577 3.308944 2.174643 1.111603 14 H 3.676972 3.195304 2.125463 1.111599 2.174637 15 C 3.475222 3.179598 3.015836 3.231091 3.538205 16 C 3.179634 3.475170 3.594160 3.537659 3.231297 17 C 3.389931 3.390060 4.050335 4.772592 4.772749 18 H 4.084621 3.527291 2.947251 3.011963 3.681342 19 H 3.527349 4.084501 4.114533 3.680550 3.011980 20 H 4.459307 4.459445 5.083325 5.792760 5.792923 21 H 2.922185 2.922378 3.878769 4.814851 4.814906 22 O 3.610720 3.102437 3.306516 4.057802 4.479948 23 O 3.102378 3.610781 4.191088 4.479505 4.057788 6 7 8 9 10 6 C 0.000000 7 H 2.127572 0.000000 8 H 3.390988 2.453479 0.000000 9 H 3.929983 4.302486 2.490026 0.000000 10 H 3.323860 4.783248 4.157575 2.499821 0.000000 11 H 2.137361 4.157748 4.783659 4.206381 2.280548 12 H 1.088664 2.490030 4.302490 5.017838 4.206014 13 H 2.125435 4.108758 4.736482 4.206491 2.877470 14 H 3.309275 4.736949 4.108968 2.517383 1.765381 15 C 3.594438 4.115044 3.692272 3.421911 2.871300 16 C 3.015963 3.692297 4.115118 4.296496 3.363122 17 C 4.050235 3.385611 3.385938 4.531673 4.828786 18 H 4.114970 4.870251 4.074412 3.096846 2.358923 19 H 2.947362 4.074558 4.870277 4.913933 3.489465 20 H 5.083204 4.350639 4.350990 5.469811 5.741508 21 H 3.878570 2.686214 2.686668 4.388056 5.100529 22 O 4.191206 3.981027 3.181703 3.536043 3.906604 23 O 3.306387 3.181614 3.981312 4.920873 4.536656 11 12 13 14 15 11 H 0.000000 12 H 2.499651 0.000000 13 H 1.765386 2.517562 0.000000 14 H 2.877128 4.206855 2.263610 0.000000 15 C 3.364397 4.296779 4.641568 4.300521 0.000000 16 C 2.872085 3.422085 4.300890 4.641004 1.345405 17 C 4.829490 4.531445 5.833431 5.833360 2.288995 18 H 3.491033 4.914402 4.714320 3.956296 1.067166 19 H 2.359343 3.097113 3.956668 4.713499 2.245469 20 H 5.742233 5.469536 6.863512 6.863403 2.988695 21 H 5.101061 4.387694 5.794655 5.794795 3.000379 22 O 4.537770 4.920915 5.573922 5.077683 1.404069 23 O 3.907023 3.535838 5.077740 5.573585 2.260921 16 17 18 19 20 16 C 0.000000 17 C 2.288997 0.000000 18 H 2.245471 3.259089 0.000000 19 H 1.067166 3.259092 2.901202 0.000000 20 H 2.988700 1.097458 3.892892 3.892907 0.000000 21 H 3.000377 1.097390 3.902502 3.902494 1.867360 22 O 2.260923 1.457928 2.064252 3.321589 2.081932 23 O 1.404069 1.457929 3.321588 2.064255 2.081931 21 22 23 21 H 0.000000 22 O 2.083505 0.000000 23 O 2.083509 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): 1.7980753 0.9150427 0.8689915 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5427189387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527670569530E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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= 11 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 -0.001166450 0.000001611 0.000570651 2 6 -0.001166929 -0.000001764 0.000570967 3 6 -0.001621128 -0.000012462 0.000922605 4 6 -0.001111818 -0.000001514 0.000540633 5 6 -0.001111655 0.000001764 0.000540382 6 6 -0.001620193 0.000012523 0.000922094 7 1 -0.000098582 -0.000000895 0.000048891 8 1 -0.000098656 0.000000879 0.000048941 9 1 -0.000183516 0.000003583 0.000112403 10 1 -0.000031693 0.000006623 0.000068913 11 1 -0.000031705 -0.000006607 0.000068833 12 1 -0.000183364 -0.000003555 0.000112336 13 1 -0.000091079 0.000002533 -0.000016396 14 1 -0.000091071 -0.000002486 -0.000016407 15 6 0.002036299 0.000000720 -0.001286483 16 6 0.002036071 -0.000001132 -0.001286436 17 6 0.000424191 0.000000200 0.000197974 18 1 0.000202265 0.000001448 -0.000136429 19 1 0.000202234 -0.000001501 -0.000136429 20 1 0.000032521 0.000000086 0.000162937 21 1 -0.000099393 -0.000000044 -0.000051800 22 8 0.001887302 0.000013658 -0.000979325 23 8 0.001886349 -0.000013669 -0.000978856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036299 RMS 0.000707607 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004360532 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.70334 # 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 -0.709541 0.731217 1.472657 2 6 0 -0.709524 -0.730814 1.472907 3 6 0 -1.383655 -1.420906 0.540671 4 6 0 -2.218416 -0.771793 -0.523580 5 6 0 -2.218747 0.771466 -0.523599 6 6 0 -1.383802 1.420972 0.540266 7 1 0 -0.123507 1.227014 2.243351 8 1 0 -0.123574 -1.226332 2.243844 9 1 0 -1.369167 -2.509075 0.510794 10 1 0 -1.888127 -1.139997 -1.516336 11 1 0 -1.889088 1.139779 -1.516522 12 1 0 -1.369346 2.509131 0.510010 13 1 0 -3.263983 1.131728 -0.408815 14 1 0 -3.263551 -1.132494 -0.409290 15 6 0 0.948576 -0.673037 -1.264780 16 6 0 0.948359 0.672358 -1.265163 17 6 0 2.418308 0.000356 0.355758 18 1 0 0.453014 -1.451105 -1.801304 19 1 0 0.452529 1.449957 -1.802118 20 1 0 3.496343 0.000463 0.150528 21 1 0 2.118994 0.000615 1.411630 22 8 0 1.829627 -1.166984 -0.289577 23 8 0 1.829270 1.167141 -0.290258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462031 0.000000 3 C 2.440218 1.341546 0.000000 4 C 2.919025 2.502877 1.500268 0.000000 5 C 2.502871 2.919012 2.576149 1.543258 0.000000 6 C 1.341546 2.440216 2.841879 2.576153 1.500267 7 H 1.087759 2.184053 3.390955 4.004969 3.500509 8 H 2.184052 1.087759 2.127549 3.500515 4.004958 9 H 3.443803 2.126736 1.088675 2.193012 3.543120 10 H 3.718144 3.239153 2.136511 1.109158 2.179111 11 H 3.239359 3.718491 3.323344 2.179104 1.109155 12 H 2.126737 3.443803 3.930183 3.543118 2.193014 13 H 3.197737 3.679022 3.309547 2.174804 1.111523 14 H 3.679417 3.197978 2.125939 1.111519 2.174797 15 C 3.494974 3.201182 3.042739 3.254069 3.559195 16 C 3.201212 3.494925 3.616778 3.558649 3.254274 17 C 3.400744 3.400877 4.063139 4.782118 4.782275 18 H 4.102790 3.548349 2.976426 3.038187 3.702790 19 H 3.548400 4.102672 4.135467 3.701996 3.038202 20 H 4.468947 4.469091 5.097733 5.805968 5.806129 21 H 2.922005 2.922201 3.879155 4.811941 4.811997 22 O 3.627122 3.121520 3.328509 4.074014 4.494629 23 O 3.121452 3.627183 4.208482 4.494181 4.073996 6 7 8 9 10 6 C 0.000000 7 H 2.127548 0.000000 8 H 3.390955 2.453346 0.000000 9 H 3.930185 4.302533 2.490059 0.000000 10 H 3.323029 4.780363 4.154523 2.500590 0.000000 11 H 2.136530 4.154700 4.780782 4.206478 2.279776 12 H 1.088675 2.490062 4.302536 5.018206 4.206109 13 H 2.125911 4.111649 4.739116 4.206121 2.877554 14 H 3.309879 4.739584 4.111859 2.515993 1.765616 15 C 3.617051 4.131167 3.710268 3.449004 2.885865 16 C 3.042857 3.710285 4.131247 4.318155 3.375407 17 C 4.063033 3.395367 3.395703 4.546014 4.832238 18 H 4.135901 4.885072 4.092213 3.128169 2.378852 19 H 2.976527 4.092351 4.885102 4.933768 3.502599 20 H 5.097603 4.357482 4.357843 5.486415 5.750791 21 H 3.878952 2.687866 2.688325 4.390594 5.092249 22 O 4.208597 3.995208 3.199491 3.560068 3.915018 23 O 3.328368 3.199390 3.995495 4.938243 4.543699 11 12 13 14 15 11 H 0.000000 12 H 2.500418 0.000000 13 H 1.765620 2.516173 0.000000 14 H 2.877209 4.206490 2.264222 0.000000 15 C 3.376687 4.318430 4.662135 4.322612 0.000000 16 C 2.886654 3.449164 4.322983 4.661566 1.345395 17 C 4.832947 4.545775 5.844057 5.843985 2.289042 18 H 3.504172 4.934231 4.735622 3.981466 1.067159 19 H 2.379274 3.128420 3.981837 4.734794 2.245417 20 H 5.751518 5.486125 6.877109 6.877002 2.991290 21 H 5.092788 4.390226 5.793952 5.794090 2.997809 22 O 4.544821 4.938278 5.589558 5.094702 1.404014 23 O 3.915439 3.559847 5.094756 5.589214 2.260879 16 17 18 19 20 16 C 0.000000 17 C 2.289044 0.000000 18 H 2.245419 3.259146 0.000000 19 H 1.067159 3.259150 2.901062 0.000000 20 H 2.991295 1.097396 3.895966 3.895980 0.000000 21 H 2.997807 1.097477 3.899478 3.899471 1.867477 22 O 2.260880 1.457973 2.064245 3.321530 2.081962 23 O 1.404014 1.457974 3.321529 2.064249 2.081960 21 22 23 21 H 0.000000 22 O 2.083538 0.000000 23 O 2.083541 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): 1.7941644 0.9069859 0.8626141 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0108679348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000419 0.000000 0.000267 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531885127966E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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=7.17D-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 -0.001106194 0.000000269 0.000549189 2 6 -0.001106667 -0.000000382 0.000549497 3 6 -0.001418957 -0.000008288 0.000790734 4 6 -0.001019181 -0.000000952 0.000493242 5 6 -0.001019154 0.000001173 0.000493135 6 6 -0.001418098 0.000008349 0.000790262 7 1 -0.000095414 -0.000000835 0.000048402 8 1 -0.000095491 0.000000822 0.000048452 9 1 -0.000153864 0.000002484 0.000092007 10 1 -0.000037404 0.000005128 0.000059697 11 1 -0.000037452 -0.000005098 0.000059631 12 1 -0.000153723 -0.000002460 0.000091941 13 1 -0.000083725 0.000002094 -0.000006485 14 1 -0.000083704 -0.000002065 -0.000006534 15 6 0.001825193 0.000000605 -0.001134359 16 6 0.001824966 -0.000000980 -0.001134308 17 6 0.000407367 0.000000168 0.000151228 18 1 0.000181154 0.000001437 -0.000120239 19 1 0.000181119 -0.000001484 -0.000120234 20 1 0.000026739 0.000000075 0.000143529 21 1 -0.000084884 -0.000000041 -0.000052952 22 8 0.001734105 0.000013864 -0.000893110 23 8 0.001733268 -0.000013884 -0.000892723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825193 RMS 0.000638813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004682923 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.96119 # 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 -0.717842 0.731213 1.476798 2 6 0 -0.717829 -0.730811 1.477050 3 6 0 -1.393935 -1.420940 0.546356 4 6 0 -2.225937 -0.771778 -0.519927 5 6 0 -2.226267 0.771453 -0.519947 6 6 0 -1.394076 1.421006 0.545948 7 1 0 -0.132121 1.226943 2.247774 8 1 0 -0.132195 -1.226263 2.248272 9 1 0 -1.382192 -2.509206 0.518473 10 1 0 -1.891553 -1.139655 -1.511517 11 1 0 -1.892521 1.139440 -1.511707 12 1 0 -1.382358 2.509262 0.517683 13 1 0 -3.271752 1.131999 -0.409032 14 1 0 -3.271318 -1.132763 -0.409513 15 6 0 0.961921 -0.673035 -1.273070 16 6 0 0.961703 0.672353 -1.273452 17 6 0 2.421399 0.000357 0.356756 18 1 0 0.468583 -1.451036 -1.811727 19 1 0 0.468094 1.449884 -1.812539 20 1 0 3.501398 0.000470 0.162488 21 1 0 2.111176 0.000613 1.409565 22 8 0 1.839215 -1.166975 -0.294552 23 8 0 1.838853 1.167132 -0.295230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462024 0.000000 3 C 2.440203 1.341488 0.000000 4 C 2.918946 2.502796 1.500199 0.000000 5 C 2.502790 2.918935 2.576114 1.543232 0.000000 6 C 1.341488 2.440201 2.841946 2.576118 1.500198 7 H 1.087760 2.184003 3.390912 4.004887 3.500457 8 H 2.184002 1.087760 2.127535 3.500462 4.004877 9 H 3.443844 2.126720 1.088686 2.192905 3.543092 10 H 3.715881 3.236713 2.135786 1.109232 2.178894 11 H 3.236924 3.716236 3.322612 2.178887 1.109229 12 H 2.126721 3.443844 3.930324 3.543090 2.192907 13 H 3.199913 3.681017 3.310054 2.174947 1.111455 14 H 3.681415 3.200155 2.126334 1.111451 2.174940 15 C 3.515009 3.223051 3.069158 3.277104 3.580264 16 C 3.223075 3.514962 3.639039 3.579715 3.277308 17 C 3.412254 3.412392 4.075882 4.791920 4.792077 18 H 4.121190 3.569643 3.005068 3.064404 3.724294 19 H 3.569688 4.121073 4.156101 3.723497 3.064417 20 H 4.479217 4.479366 5.111952 5.819315 5.819475 21 H 2.922608 2.922807 3.879658 4.809373 4.809431 22 O 3.644082 3.141223 3.350356 4.090529 4.509595 23 O 3.141145 3.644144 4.225790 4.509143 4.090509 6 7 8 9 10 6 C 0.000000 7 H 2.127535 0.000000 8 H 3.390912 2.453206 0.000000 9 H 3.930326 4.302554 2.490108 0.000000 10 H 3.322293 4.777934 4.151970 2.501195 0.000000 11 H 2.135806 4.152151 4.778361 4.206504 2.279095 12 H 1.088686 2.490110 4.302556 5.018468 4.206130 13 H 2.126306 4.113990 4.741253 4.205838 2.877643 14 H 3.310390 4.741724 4.114202 2.514866 1.765846 15 C 3.639308 4.147672 3.728672 3.475056 2.901190 16 C 3.069266 3.728680 4.147758 4.339026 3.388379 17 C 4.075769 3.406014 3.406358 4.559755 4.836489 18 H 4.156532 4.900200 4.110358 3.158309 2.399442 19 H 3.005158 4.110487 4.900234 4.952935 3.516285 20 H 5.111814 4.365217 4.365590 5.502240 5.760738 21 H 3.879452 2.690513 2.690979 4.392818 5.084758 22 O 4.225903 4.010041 3.218062 3.583301 3.924331 23 O 3.350204 3.217947 4.010333 4.955068 4.551543 11 12 13 14 15 11 H 0.000000 12 H 2.501021 0.000000 13 H 1.765849 2.515047 0.000000 14 H 2.877293 4.206211 2.264762 0.000000 15 C 3.389669 4.339293 4.682808 4.344812 0.000000 16 C 2.901987 3.475202 4.345185 4.682232 1.345388 17 C 4.837207 4.559504 5.854828 5.854755 2.289075 18 H 3.517867 4.953392 4.757071 4.006789 1.067155 19 H 2.399871 3.158543 4.007160 4.756233 2.245368 20 H 5.761471 5.501934 6.890758 6.890652 2.993890 21 H 5.085306 4.392443 5.793379 5.793516 2.995182 22 O 4.552677 4.955097 5.605387 5.111940 1.403965 23 O 3.924759 3.583064 5.111992 5.605035 2.260839 16 17 18 19 20 16 C 0.000000 17 C 2.289076 0.000000 18 H 2.245370 3.259195 0.000000 19 H 1.067155 3.259198 2.900920 0.000000 20 H 2.993894 1.097332 3.899021 3.899034 0.000000 21 H 2.995180 1.097564 3.896423 3.896416 1.867598 22 O 2.260841 1.458014 2.064253 3.321477 2.081987 23 O 1.403965 1.458015 3.321476 2.064257 2.081985 21 22 23 21 H 0.000000 22 O 2.083564 0.000000 23 O 2.083567 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): 1.7903600 0.8989491 0.8562053 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4789079167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535676657233E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=7.77D-08 Max=7.07D-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 -0.001038676 -0.000000520 0.000521654 2 6 -0.001039153 0.000000439 0.000521962 3 6 -0.001246593 -0.000005611 0.000681488 4 6 -0.000929276 -0.000000584 0.000446934 5 6 -0.000929379 0.000000779 0.000446957 6 6 -0.001245799 0.000005674 0.000681050 7 1 -0.000090986 -0.000000774 0.000046911 8 1 -0.000091068 0.000000765 0.000046963 9 1 -0.000129963 0.000001658 0.000075877 10 1 -0.000040154 0.000003976 0.000051827 11 1 -0.000040236 -0.000003933 0.000051772 12 1 -0.000129829 -0.000001637 0.000075810 13 1 -0.000076537 0.000001713 0.000000100 14 1 -0.000076502 -0.000001702 0.000000017 15 6 0.001635687 0.000000498 -0.001001449 16 6 0.001635466 -0.000000839 -0.001001392 17 6 0.000392763 0.000000140 0.000108160 18 1 0.000162185 0.000001404 -0.000105992 19 1 0.000162148 -0.000001446 -0.000105984 20 1 0.000022328 0.000000065 0.000124495 21 1 -0.000070632 -0.000000038 -0.000052731 22 8 0.001582474 0.000013821 -0.000807375 23 8 0.001581730 -0.000013849 -0.000807054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635687 RMS 0.000575859 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004987975 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.21905 # 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 -0.726478 0.731208 1.481140 2 6 0 -0.726469 -0.730807 1.481395 3 6 0 -1.404000 -1.420961 0.551826 4 6 0 -2.233549 -0.771766 -0.516258 5 6 0 -2.233881 0.771442 -0.516277 6 6 0 -1.404135 1.421028 0.551415 7 1 0 -0.141203 1.226869 2.252499 8 1 0 -0.141286 -1.226190 2.253003 9 1 0 -1.394486 -2.509299 0.525560 10 1 0 -1.895548 -1.139351 -1.506803 11 1 0 -1.896527 1.139141 -1.506997 12 1 0 -1.394639 2.509357 0.524764 13 1 0 -3.279571 1.132239 -0.408749 14 1 0 -3.279134 -1.133003 -0.409240 15 6 0 0.975224 -0.673035 -1.281217 16 6 0 0.975003 0.672349 -1.281599 17 6 0 2.424722 0.000358 0.357516 18 1 0 0.484084 -1.450967 -1.821975 19 1 0 0.483592 1.449811 -1.822787 20 1 0 3.506523 0.000477 0.173933 21 1 0 2.103899 0.000610 1.407232 22 8 0 1.848915 -1.166964 -0.299541 23 8 0 1.848549 1.167120 -0.300217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462015 0.000000 3 C 2.440183 1.341439 0.000000 4 C 2.918869 2.502716 1.500137 0.000000 5 C 2.502710 2.918859 2.576078 1.543208 0.000000 6 C 1.341439 2.440181 2.841988 2.576082 1.500135 7 H 1.087760 2.183949 3.390863 4.004806 3.500405 8 H 2.183948 1.087760 2.127530 3.500410 4.004797 9 H 3.443872 2.126712 1.088697 2.192814 3.543060 10 H 3.713963 3.234653 2.135153 1.109298 2.178702 11 H 3.234870 3.714327 3.321965 2.178694 1.109295 12 H 2.126713 3.443872 3.930422 3.543058 2.192816 13 H 3.201685 3.682650 3.310483 2.175076 1.111397 14 H 3.683052 3.201931 2.126663 1.111393 2.175068 15 C 3.535294 3.245169 3.095181 3.300171 3.601388 16 C 3.245186 3.535250 3.661018 3.600836 3.300375 17 C 3.424432 3.424575 4.088645 4.801994 4.802152 18 H 4.139798 3.591146 3.033266 3.090589 3.745836 19 H 3.591183 4.139682 4.176497 3.745033 3.090601 20 H 4.490107 4.490263 5.126063 5.832765 5.832925 21 H 2.924085 2.924287 3.880456 4.807269 4.807328 22 O 3.661493 3.161419 3.372061 4.107269 4.524778 23 O 3.161332 3.661555 4.243019 4.524320 4.107247 6 7 8 9 10 6 C 0.000000 7 H 2.127529 0.000000 8 H 3.390862 2.453059 0.000000 9 H 3.930424 4.302556 2.490168 0.000000 10 H 3.321639 4.775885 4.149833 2.501664 0.000000 11 H 2.135174 4.150020 4.776322 4.206477 2.278492 12 H 1.088697 2.490170 4.302559 5.018656 4.206096 13 H 2.126634 4.115889 4.742988 4.205624 2.877736 14 H 3.310824 4.743465 4.116104 2.513950 1.766068 15 C 3.661281 4.164516 3.747437 3.500262 2.917134 16 C 3.095280 3.747434 4.164609 4.359265 3.401917 17 C 4.088526 3.417493 3.417848 4.573070 4.841421 18 H 4.176925 4.915601 4.128809 3.187478 2.420556 19 H 3.033344 4.128926 4.915640 4.971566 3.530427 20 H 5.125916 4.373829 4.374215 5.517472 5.771174 21 H 3.880246 2.694192 2.694665 4.394961 5.078060 22 O 4.243131 4.025409 3.237266 3.605871 3.934367 23 O 3.371898 3.237135 4.025706 4.971442 4.560035 11 12 13 14 15 11 H 0.000000 12 H 2.501486 0.000000 13 H 1.766071 2.514133 0.000000 14 H 2.877379 4.206004 2.265242 0.000000 15 C 3.403220 4.359522 4.703561 4.367090 0.000000 16 C 2.917942 3.500392 4.367467 4.702977 1.345384 17 C 4.842151 4.572807 5.865771 5.865697 2.289094 18 H 3.532022 4.972017 4.778626 4.032213 1.067153 19 H 2.420993 3.187693 4.032586 4.777777 2.245322 20 H 5.771917 5.517151 6.904453 6.904347 2.996424 21 H 5.078621 4.394580 5.793109 5.793246 2.992568 22 O 4.561184 4.971464 5.621354 5.129335 1.403920 23 O 3.934805 3.605615 5.129386 5.620995 2.260802 16 17 18 19 20 16 C 0.000000 17 C 2.289095 0.000000 18 H 2.245324 3.259234 0.000000 19 H 1.067153 3.259236 2.900778 0.000000 20 H 2.996428 1.097268 3.901984 3.901996 0.000000 21 H 2.992567 1.097648 3.893412 3.893405 1.867721 22 O 2.260803 1.458053 2.064274 3.321430 2.082009 23 O 1.403920 1.458054 3.321429 2.064277 2.082007 21 22 23 21 H 0.000000 22 O 2.083584 0.000000 23 O 2.083587 2.334084 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866574 0.8909438 0.8497758 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9473620110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000429 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539084291063E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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=7.62D-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 -0.000966421 -0.000000912 0.000489577 2 6 -0.000966908 0.000000860 0.000489893 3 6 -0.001099173 -0.000003888 0.000590850 4 6 -0.000842892 -0.000000376 0.000402370 5 6 -0.000843125 0.000000550 0.000402514 6 6 -0.001098428 0.000003952 0.000590435 7 1 -0.000085647 -0.000000713 0.000044655 8 1 -0.000085734 0.000000706 0.000044712 9 1 -0.000110745 0.000001090 0.000063210 10 1 -0.000040656 0.000003104 0.000045138 11 1 -0.000040772 -0.000003049 0.000045092 12 1 -0.000110617 -0.000001071 0.000063143 13 1 -0.000069558 0.000001389 0.000004126 14 1 -0.000069509 -0.000001395 0.000004008 15 6 0.001465070 0.000000395 -0.000884786 16 6 0.001464852 -0.000000708 -0.000884726 17 6 0.000379120 0.000000116 0.000069696 18 1 0.000145157 0.000001359 -0.000093444 19 1 0.000145119 -0.000001397 -0.000093434 20 1 0.000019119 0.000000057 0.000106360 21 1 -0.000057132 -0.000000036 -0.000051301 22 8 0.001434772 0.000013464 -0.000724180 23 8 0.001434109 -0.000013498 -0.000723908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465070 RMS 0.000518110 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005241197 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.47691 # 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 -0.735398 0.731203 1.485652 2 6 0 -0.735394 -0.730801 1.485910 3 6 0 -1.413904 -1.420973 0.557129 4 6 0 -2.241226 -0.771755 -0.512589 5 6 0 -2.241561 0.771433 -0.512606 6 6 0 -1.414031 1.421040 0.556713 7 1 0 -0.150676 1.226793 2.257475 8 1 0 -0.150769 -1.226114 2.257986 9 1 0 -1.406213 -2.509367 0.532181 10 1 0 -1.899977 -1.139080 -1.502184 11 1 0 -1.900972 1.138876 -1.502380 12 1 0 -1.406352 2.509426 0.531377 13 1 0 -3.287427 1.132451 -0.408095 14 1 0 -3.286986 -1.133218 -0.408601 15 6 0 0.988492 -0.673035 -1.289242 16 6 0 0.988270 0.672347 -1.289623 17 6 0 2.428298 0.000359 0.358022 18 1 0 0.499533 -1.450899 -1.832072 19 1 0 0.499036 1.449738 -1.832883 20 1 0 3.511733 0.000483 0.184745 21 1 0 2.097284 0.000607 1.404655 22 8 0 1.858685 -1.166950 -0.304514 23 8 0 1.858314 1.167105 -0.305188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462004 0.000000 3 C 2.440161 1.341397 0.000000 4 C 2.918795 2.502640 1.500081 0.000000 5 C 2.502635 2.918786 2.576041 1.543187 0.000000 6 C 1.341397 2.440159 2.842013 2.576045 1.500079 7 H 1.087759 2.183892 3.390809 4.004728 3.500357 8 H 2.183891 1.087760 2.127532 3.500362 4.004720 9 H 3.443892 2.126709 1.088708 2.192735 3.543026 10 H 3.712326 3.232901 2.134596 1.109358 2.178532 11 H 3.233125 3.712701 3.321391 2.178524 1.109355 12 H 2.126710 3.443892 3.930490 3.543025 2.192737 13 H 3.203143 3.683997 3.310849 2.175191 1.111347 14 H 3.684407 3.203394 2.126940 1.111343 2.175184 15 C 3.555801 3.267505 3.120898 3.323253 3.622554 16 C 3.267514 3.555760 3.682787 3.621996 3.323459 17 C 3.437245 3.437394 4.101505 4.812336 4.812497 18 H 4.158596 3.612837 3.061114 3.116734 3.767405 19 H 3.612865 4.158480 4.196722 3.766596 3.116746 20 H 4.501604 4.501766 5.140147 5.846295 5.846457 21 H 2.926503 2.926709 3.881704 4.805729 4.805792 22 O 3.679259 3.181994 3.393640 4.124165 4.540115 23 O 3.181896 3.679321 4.260181 4.539649 4.124143 6 7 8 9 10 6 C 0.000000 7 H 2.127531 0.000000 8 H 3.390809 2.452907 0.000000 9 H 3.930491 4.302546 2.490237 0.000000 10 H 3.321056 4.774143 4.148033 2.502025 0.000000 11 H 2.134618 4.148226 4.774593 4.206412 2.277956 12 H 1.088708 2.490238 4.302548 5.018793 4.206022 13 H 2.126910 4.117447 4.744411 4.205464 2.877829 14 H 3.311197 4.744897 4.117665 2.513198 1.766281 15 C 3.683045 4.181657 3.766515 3.524813 2.933564 16 C 3.120986 3.766499 4.181757 4.379021 3.415907 17 C 4.101379 3.429747 3.430115 4.586123 4.846921 18 H 4.197149 4.931247 4.147529 3.215885 2.442070 19 H 3.061180 4.147633 4.931292 4.989791 3.544941 20 H 5.139990 4.383296 4.383696 5.532292 5.781949 21 H 3.881490 2.698918 2.699400 4.397234 5.072148 22 O 4.260290 4.041203 3.256963 3.627905 3.944962 23 O 3.393464 3.256815 4.041506 4.987461 4.569030 11 12 13 14 15 11 H 0.000000 12 H 2.501844 0.000000 13 H 1.766284 2.513386 0.000000 14 H 2.877464 4.205852 2.265669 0.000000 15 C 3.417229 4.379268 4.724371 4.389420 0.000000 16 C 2.934388 3.524927 4.389803 4.723778 1.345382 17 C 4.847669 4.585848 5.876910 5.876834 2.289100 18 H 3.546555 4.990236 4.800258 4.057698 1.067154 19 H 2.442521 3.216079 4.058078 4.799396 2.245280 20 H 5.782708 5.531953 6.918193 6.918086 2.998835 21 H 5.072727 4.396845 5.793292 5.793428 2.990032 22 O 4.570201 4.987476 5.637414 5.146833 1.403879 23 O 3.945415 3.627631 5.146886 5.637046 2.260767 16 17 18 19 20 16 C 0.000000 17 C 2.289101 0.000000 18 H 2.245281 3.259263 0.000000 19 H 1.067154 3.259266 2.900638 0.000000 20 H 2.998838 1.097204 3.904794 3.904806 0.000000 21 H 2.990030 1.097730 3.890511 3.890505 1.867846 22 O 2.260769 1.458089 2.064305 3.321387 2.082029 23 O 1.403879 1.458090 3.321386 2.064308 2.082027 21 22 23 21 H 0.000000 22 O 2.083597 0.000000 23 O 2.083600 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): 1.7830522 0.8829787 0.8433342 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4166338186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542142280675E-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=1.04D-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=7.48D-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 -0.000891740 -0.000001050 0.000454533 2 6 -0.000892241 0.000001021 0.000454862 3 6 -0.000972211 -0.000002771 0.000515133 4 6 -0.000760740 -0.000000285 0.000360114 5 6 -0.000761104 0.000000438 0.000360371 6 6 -0.000971501 0.000002836 0.000514731 7 1 -0.000079713 -0.000000651 0.000041865 8 1 -0.000079809 0.000000647 0.000041927 9 1 -0.000095225 0.000000727 0.000053259 10 1 -0.000039565 0.000002456 0.000039452 11 1 -0.000039714 -0.000002386 0.000039412 12 1 -0.000095099 -0.000000709 0.000053189 13 1 -0.000062854 0.000001113 0.000006286 14 1 -0.000062788 -0.000001135 0.000006136 15 6 0.001310991 0.000000294 -0.000781883 16 6 0.001310785 -0.000000582 -0.000781823 17 6 0.000365352 0.000000093 0.000036485 18 1 0.000129856 0.000001309 -0.000082366 19 1 0.000129817 -0.000001343 -0.000082354 20 1 0.000016875 0.000000048 0.000089543 21 1 -0.000044774 -0.000000032 -0.000048895 22 8 0.001293003 0.000012807 -0.000645105 23 8 0.001292399 -0.000012846 -0.000644871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310991 RMS 0.000465080 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005426661 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.73478 # 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 -0.744555 0.731197 1.490303 2 6 0 -0.744556 -0.730796 1.490565 3 6 0 -1.423694 -1.420978 0.562304 4 6 0 -2.248946 -0.771744 -0.508932 5 6 0 -2.249285 0.771424 -0.508946 6 6 0 -1.423815 1.421047 0.561884 7 1 0 -0.160470 1.226715 2.262654 8 1 0 -0.160576 -1.226036 2.263173 9 1 0 -1.417518 -2.509417 0.538448 10 1 0 -1.904722 -1.138835 -1.497646 11 1 0 -1.905739 1.138640 -1.497845 12 1 0 -1.417641 2.509477 0.537634 13 1 0 -3.295307 1.132642 -0.407183 14 1 0 -3.294859 -1.133413 -0.407711 15 6 0 1.001738 -0.673037 -1.297161 16 6 0 1.001513 0.672346 -1.297542 17 6 0 2.432143 0.000360 0.358264 18 1 0 0.514944 -1.450832 -1.842038 19 1 0 0.514443 1.449667 -1.842847 20 1 0 3.517047 0.000489 0.194837 21 1 0 2.091418 0.000604 1.401858 22 8 0 1.868488 -1.166934 -0.309446 23 8 0 1.868112 1.167089 -0.310119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461992 0.000000 3 C 2.440137 1.341361 0.000000 4 C 2.918727 2.502569 1.500031 0.000000 5 C 2.502565 2.918719 2.576006 1.543169 0.000000 6 C 1.341361 2.440136 2.842025 2.576009 1.500029 7 H 1.087758 2.183832 3.390753 4.004655 3.500315 8 H 2.183831 1.087759 2.127540 3.500319 4.004647 9 H 3.443906 2.126711 1.088718 2.192666 3.542992 10 H 3.710909 3.231391 2.134101 1.109414 2.178381 11 H 3.231623 3.711298 3.320878 2.178373 1.109411 12 H 2.126712 3.443906 3.930537 3.542990 2.192667 13 H 3.204364 3.685129 3.311165 2.175296 1.111303 14 H 3.685550 3.204621 2.127177 1.111299 2.175288 15 C 3.576502 3.290030 3.146387 3.346340 3.643748 16 C 3.290030 3.576465 3.704411 3.643183 3.346549 17 C 3.450658 3.450813 4.114525 4.822941 4.823107 18 H 4.177570 3.634699 3.088701 3.142836 3.789000 19 H 3.634717 4.177455 4.216840 3.788181 3.142849 20 H 4.513692 4.513862 5.154273 5.859890 5.860055 21 H 2.929902 2.930113 3.883524 4.804830 4.804897 22 O 3.697295 3.202851 3.415106 4.141163 4.555556 23 O 3.202741 3.697359 4.277290 4.555082 4.141141 6 7 8 9 10 6 C 0.000000 7 H 2.127539 0.000000 8 H 3.390752 2.452751 0.000000 9 H 3.930539 4.302527 2.490311 0.000000 10 H 3.320532 4.772640 4.146494 2.502307 0.000000 11 H 2.134125 4.146694 4.773107 4.206325 2.277476 12 H 1.088718 2.490312 4.302529 5.018894 4.205924 13 H 2.127146 4.118747 4.745598 4.205342 2.877923 14 H 3.311523 4.746098 4.118972 2.512571 1.766485 15 C 3.704664 4.199056 3.785864 3.548880 2.950368 16 C 3.146464 3.785833 4.199167 4.398430 3.430250 17 C 4.114392 3.442715 3.443098 4.599058 4.852892 18 H 4.217264 4.947114 4.166488 3.243721 2.463885 19 H 3.088753 4.166576 4.947166 5.007733 3.559756 20 H 5.154107 4.393589 4.394006 5.546858 5.792938 21 H 3.883307 2.704685 2.705178 4.399808 5.067008 22 O 4.277396 4.057330 3.277036 3.649523 3.955972 23 O 3.414918 3.276868 4.057642 5.003212 4.578404 11 12 13 14 15 11 H 0.000000 12 H 2.502120 0.000000 13 H 1.766487 2.512764 0.000000 14 H 2.877546 4.205742 2.266055 0.000000 15 C 3.431599 4.398666 4.745222 4.411781 0.000000 16 C 2.951215 3.548976 4.412173 4.744616 1.345382 17 C 4.853663 4.598769 5.888264 5.888184 2.289095 18 H 3.561397 5.008171 4.821946 4.083216 1.067157 19 H 2.464355 3.243892 4.083605 4.821068 2.245240 20 H 5.793718 5.546501 6.931981 6.931873 3.001079 21 H 5.067609 4.399411 5.794043 5.794179 2.987624 22 O 4.579602 5.003218 5.653528 5.164391 1.403841 23 O 3.956445 3.649228 5.164446 5.653150 2.260735 16 17 18 19 20 16 C 0.000000 17 C 2.289096 0.000000 18 H 2.245242 3.259285 0.000000 19 H 1.067157 3.259288 2.900500 0.000000 20 H 3.001083 1.097144 3.907405 3.907417 0.000000 21 H 2.987622 1.097807 3.887775 3.887769 1.867971 22 O 2.260736 1.458122 2.064344 3.321349 2.082049 23 O 1.403841 1.458123 3.321348 2.064347 2.082047 21 22 23 21 H 0.000000 22 O 2.083604 0.000000 23 O 2.083607 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): 1.7795407 0.8750606 0.8368877 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8870478507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000425 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544881129103E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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 -0.000816626 -0.000001032 0.000417965 2 6 -0.000817148 0.000001022 0.000418313 3 6 -0.000861781 -0.000002033 0.000451146 4 6 -0.000683391 -0.000000268 0.000320599 5 6 -0.000683886 0.000000402 0.000320964 6 6 -0.000861091 0.000002100 0.000450750 7 1 -0.000073465 -0.000000589 0.000038749 8 1 -0.000073568 0.000000587 0.000038815 9 1 -0.000082545 0.000000508 0.000045367 10 1 -0.000037439 0.000001975 0.000034593 11 1 -0.000037622 -0.000001892 0.000034556 12 1 -0.000082420 -0.000000490 0.000045295 13 1 -0.000056484 0.000000882 0.000007178 14 1 -0.000056402 -0.000000919 0.000006994 15 6 0.001171468 0.000000194 -0.000690682 16 6 0.001171266 -0.000000461 -0.000690620 17 6 0.000350612 0.000000076 0.000008856 18 1 0.000116076 0.000001261 -0.000072549 19 1 0.000116037 -0.000001291 -0.000072537 20 1 0.000015339 0.000000041 0.000074353 21 1 -0.000033826 -0.000000029 -0.000045778 22 8 0.001158725 0.000011913 -0.000571268 23 8 0.001158171 -0.000011957 -0.000571060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171468 RMS 0.000416391 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 = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005542090 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.99265 # 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 -0.753907 0.731191 1.495067 2 6 0 -0.753915 -0.730789 1.495333 3 6 0 -1.433412 -1.420980 0.567386 4 6 0 -2.256692 -0.771735 -0.505297 5 6 0 -2.257038 0.771417 -0.505306 6 6 0 -1.433524 1.421049 0.566961 7 1 0 -0.170527 1.226635 2.267995 8 1 0 -0.170648 -1.225957 2.268525 9 1 0 -1.428522 -2.509455 0.544453 10 1 0 -1.909689 -1.138613 -1.493177 11 1 0 -1.910736 1.138430 -1.493377 12 1 0 -1.428627 2.509516 0.543629 13 1 0 -3.303202 1.132813 -0.406102 14 1 0 -3.302745 -1.133592 -0.406659 15 6 0 1.014968 -0.673039 -1.304991 16 6 0 1.014741 0.672345 -1.305371 17 6 0 2.436265 0.000361 0.358241 18 1 0 0.530333 -1.450768 -1.851893 19 1 0 0.529826 1.449598 -1.852701 20 1 0 3.522479 0.000495 0.204158 21 1 0 2.086356 0.000601 1.398868 22 8 0 1.878296 -1.166917 -0.314323 23 8 0 1.877916 1.167072 -0.314993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461980 0.000000 3 C 2.440114 1.341330 0.000000 4 C 2.918665 2.502506 1.499986 0.000000 5 C 2.502502 2.918657 2.575972 1.543152 0.000000 6 C 1.341329 2.440113 2.842029 2.575975 1.499985 7 H 1.087757 2.183772 3.390695 4.004587 3.500279 8 H 2.183771 1.087757 2.127552 3.500283 4.004580 9 H 3.443916 2.126715 1.088728 2.192603 3.542958 10 H 3.709663 3.230066 2.133657 1.109467 2.178246 11 H 3.230309 3.710068 3.320416 2.178238 1.109463 12 H 2.126716 3.443916 3.930570 3.542957 2.192605 13 H 3.205410 3.686100 3.311443 2.175392 1.111264 14 H 3.686536 3.205676 2.127384 1.111259 2.175383 15 C 3.597375 3.312717 3.171715 3.369423 3.664966 16 C 3.312707 3.597342 3.725947 3.664391 3.369638 17 C 3.464633 3.464795 4.127754 4.833806 4.833978 18 H 4.196708 3.656718 3.116103 3.168898 3.810623 19 H 3.656724 4.196596 4.236903 3.809790 3.168914 20 H 4.526349 4.526528 5.168499 5.873541 5.873711 21 H 2.934298 2.934514 3.886003 4.804624 4.804696 22 O 3.715535 3.223910 3.436476 4.158216 4.571062 23 O 3.223787 3.715601 4.294356 4.570577 4.158198 6 7 8 9 10 6 C 0.000000 7 H 2.127551 0.000000 8 H 3.390695 2.452592 0.000000 9 H 3.930572 4.302501 2.490389 0.000000 10 H 3.320056 4.771320 4.145153 2.502532 0.000000 11 H 2.133682 4.145363 4.771807 4.206227 2.277043 12 H 1.088728 2.490389 4.302503 5.018971 4.205810 13 H 2.127353 4.119861 4.746611 4.205246 2.878018 14 H 3.311814 4.747129 4.120093 2.512036 1.766679 15 C 3.726194 4.216680 3.805445 3.572605 2.967455 16 C 3.171780 3.805396 4.216803 4.417605 3.444870 17 C 4.127613 3.456338 3.456738 4.611988 4.859252 18 H 4.237325 4.963182 4.185661 3.271148 2.485926 19 H 3.116139 4.185731 4.963241 5.025493 3.574818 20 H 5.168323 4.404672 4.405109 5.561300 5.804047 21 H 3.885781 2.711468 2.711976 4.402814 5.062618 22 O 4.294459 4.073712 3.297386 3.670824 3.967282 23 O 3.436274 3.297195 4.074036 5.018768 4.588055 11 12 13 14 15 11 H 0.000000 12 H 2.502339 0.000000 13 H 1.766680 2.512236 0.000000 14 H 2.877625 4.205662 2.266405 0.000000 15 C 3.446253 4.417828 4.766099 4.434158 0.000000 16 C 2.968333 3.572680 4.434563 4.765478 1.345384 17 C 4.860053 4.611683 5.899844 5.899759 2.289082 18 H 3.576493 5.025923 4.843676 4.108746 1.067162 19 H 2.486420 3.271294 4.109149 4.842779 2.245204 20 H 5.804855 5.560924 6.945825 6.945713 3.003130 21 H 5.063248 4.402407 5.795443 5.795578 2.985384 22 O 4.589288 5.018763 5.669666 5.181971 1.403807 23 O 3.967782 3.670506 5.182032 5.669277 2.260704 16 17 18 19 20 16 C 0.000000 17 C 2.289082 0.000000 18 H 2.245205 3.259302 0.000000 19 H 1.067162 3.259304 2.900366 0.000000 20 H 3.003133 1.097088 3.909789 3.909800 0.000000 21 H 2.985382 1.097880 3.885245 3.885239 1.868096 22 O 2.260705 1.458153 2.064388 3.321315 2.082069 23 O 1.403807 1.458154 3.321314 2.064391 2.082068 21 22 23 21 H 0.000000 22 O 2.083605 0.000000 23 O 2.083608 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): 1.7761194 0.8671951 0.8304424 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3588856074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547328404065E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=3.35D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-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 -0.000742698 -0.000000937 0.000381091 2 6 -0.000743253 0.000000943 0.000381466 3 6 -0.000764619 -0.000001535 0.000396273 4 6 -0.000611237 -0.000000299 0.000284106 5 6 -0.000611865 0.000000415 0.000284576 6 6 -0.000763939 0.000001604 0.000395877 7 1 -0.000067125 -0.000000525 0.000035475 8 1 -0.000067237 0.000000525 0.000035548 9 1 -0.000072004 0.000000381 0.000039000 10 1 -0.000034728 0.000001620 0.000030409 11 1 -0.000034947 -0.000001520 0.000030372 12 1 -0.000071877 -0.000000364 0.000038923 13 1 -0.000050500 0.000000686 0.000007280 14 1 -0.000050398 -0.000000739 0.000007060 15 6 0.001044821 0.000000102 -0.000609500 16 6 0.001044627 -0.000000350 -0.000609438 17 6 0.000334327 0.000000059 -0.000013153 18 1 0.000103629 0.000001218 -0.000063813 19 1 0.000103590 -0.000001245 -0.000063800 20 1 0.000014256 0.000000035 0.000060965 21 1 -0.000024434 -0.000000027 -0.000042215 22 8 0.001033063 0.000010869 -0.000503344 23 8 0.001032547 -0.000010917 -0.000503155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044821 RMS 0.000371730 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005597611 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.25052 # 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 -0.763421 0.731185 1.499921 2 6 0 -0.763437 -0.730783 1.500192 3 6 0 -1.443086 -1.420979 0.572400 4 6 0 -2.264452 -0.771727 -0.501689 5 6 0 -2.264809 0.771411 -0.501691 6 6 0 -1.443189 1.421049 0.571969 7 1 0 -0.180796 1.226555 2.273463 8 1 0 -0.180936 -1.225877 2.274005 9 1 0 -1.439316 -2.509484 0.550268 10 1 0 -1.914809 -1.138408 -1.488766 11 1 0 -1.915896 1.138241 -1.488967 12 1 0 -1.439401 2.509546 0.549431 13 1 0 -3.311106 1.132968 -0.404917 14 1 0 -3.310636 -1.133758 -0.405511 15 6 0 1.028190 -0.673043 -1.312742 16 6 0 1.027961 0.672345 -1.313122 17 6 0 2.440665 0.000362 0.357961 18 1 0 0.545712 -1.450706 -1.861655 19 1 0 0.545199 1.449531 -1.862460 20 1 0 3.528040 0.000501 0.212688 21 1 0 2.082117 0.000598 1.395715 22 8 0 1.888089 -1.166901 -0.319132 23 8 0 1.887704 1.167055 -0.319801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461968 0.000000 3 C 2.440091 1.341302 0.000000 4 C 2.918609 2.502449 1.499946 0.000000 5 C 2.502445 2.918602 2.575941 1.543138 0.000000 6 C 1.341302 2.440090 2.842028 2.575943 1.499945 7 H 1.087755 2.183710 3.390638 4.004525 3.500249 8 H 2.183709 1.087755 2.127569 3.500253 4.004519 9 H 3.443923 2.126722 1.088737 2.192547 3.542926 10 H 3.708547 3.228883 2.133254 1.109517 2.178124 11 H 3.229140 3.708974 3.319998 2.178115 1.109513 12 H 2.126723 3.443923 3.930593 3.542925 2.192548 13 H 3.206327 3.686954 3.311690 2.175480 1.111228 14 H 3.687409 3.206606 2.127569 1.111223 2.175471 15 C 3.618398 3.335546 3.196932 3.392498 3.686203 16 C 3.335524 3.618371 3.747434 3.685614 3.392722 17 C 3.479130 3.479301 4.141221 4.844920 4.845100 18 H 4.216002 3.678883 3.143377 3.194925 3.832275 19 H 3.678875 4.215891 4.256953 3.831427 3.194947 20 H 4.539549 4.539738 5.182865 5.887244 5.887422 21 H 2.939678 2.939900 3.889188 4.805132 4.805212 22 O 3.733924 3.245108 3.457760 4.175295 4.586604 23 O 3.244970 3.733994 4.311391 4.586105 4.175281 6 7 8 9 10 6 C 0.000000 7 H 2.127568 0.000000 8 H 3.390638 2.452432 0.000000 9 H 3.930595 4.302471 2.490469 0.000000 10 H 3.319619 4.770138 4.143961 2.502719 0.000000 11 H 2.133282 4.144183 4.770650 4.206127 2.276648 12 H 1.088737 2.490470 4.302473 5.019030 4.205689 13 H 2.127537 4.120839 4.747498 4.205167 2.878111 14 H 3.312079 4.748040 4.121082 2.511569 1.766861 15 C 3.747675 4.234500 3.825228 3.596097 2.984760 16 C 3.196984 3.825158 4.234638 4.436633 3.459706 17 C 4.141071 3.470555 3.470977 4.624992 4.865937 18 H 4.257373 4.979432 4.205027 3.298290 2.508135 19 H 3.143397 4.205074 4.979501 5.043150 3.590086 20 H 5.182678 4.416499 4.416960 5.575716 5.815209 21 H 3.888961 2.719226 2.719751 4.406334 5.058950 22 O 4.311491 4.090289 3.317936 3.691884 3.978804 23 O 3.457544 3.317717 4.090626 5.034184 4.597906 11 12 13 14 15 11 H 0.000000 12 H 2.502517 0.000000 13 H 1.766863 2.511778 0.000000 14 H 2.877699 4.205603 2.266726 0.000000 15 C 3.461134 4.436841 4.786994 4.456539 0.000000 16 C 2.985678 3.596148 4.456962 4.786354 1.345387 17 C 4.866778 4.624670 5.911653 5.911563 2.289062 18 H 3.591804 5.043570 4.865440 4.134276 1.067169 19 H 2.508663 3.298406 4.134699 4.864520 2.245170 20 H 5.816057 5.575317 6.959730 6.959613 3.004971 21 H 5.059617 4.405917 5.797533 5.797669 2.983336 22 O 4.599184 5.034168 5.685805 5.199548 1.403775 23 O 3.979340 3.691540 5.199618 5.685404 2.260676 16 17 18 19 20 16 C 0.000000 17 C 2.289063 0.000000 18 H 2.245172 3.259315 0.000000 19 H 1.067169 3.259317 2.900238 0.000000 20 H 3.004974 1.097037 3.911928 3.911939 0.000000 21 H 2.983334 1.097948 3.882947 3.882941 1.868219 22 O 2.260677 1.458183 2.064436 3.321284 2.082090 23 O 1.403774 1.458183 3.321284 2.064439 2.082089 21 22 23 21 H 0.000000 22 O 2.083602 0.000000 23 O 2.083605 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): 1.7727852 0.8593870 0.8240042 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8324095460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549509278265E-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=1.04D-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=7.10D-08 Max=6.65D-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 -0.000671190 -0.000000808 0.000344854 2 6 -0.000671780 0.000000827 0.000345258 3 6 -0.000678160 -0.000001189 0.000348488 4 6 -0.000544476 -0.000000352 0.000250758 5 6 -0.000545246 0.000000453 0.000251339 6 6 -0.000677472 0.000001258 0.000348081 7 1 -0.000060867 -0.000000464 0.000032177 8 1 -0.000060991 0.000000466 0.000032258 9 1 -0.000063051 0.000000310 0.000033740 10 1 -0.000031766 0.000001353 0.000026770 11 1 -0.000032023 -0.000001237 0.000026733 12 1 -0.000062920 -0.000000292 0.000033658 13 1 -0.000044933 0.000000521 0.000006945 14 1 -0.000044809 -0.000000589 0.000006688 15 6 0.000929675 0.000000014 -0.000536969 16 6 0.000929483 -0.000000247 -0.000536902 17 6 0.000316226 0.000000046 -0.000029779 18 1 0.000092355 0.000001181 -0.000056008 19 1 0.000092316 -0.000001205 -0.000055995 20 1 0.000013403 0.000000030 0.000049440 21 1 -0.000016633 -0.000000024 -0.000038450 22 8 0.000916673 0.000009771 -0.000441630 23 8 0.000916185 -0.000009823 -0.000441453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929675 RMS 0.000330825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005611544 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.50839 # 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 -0.773070 0.731179 1.504847 2 6 0 -0.773095 -0.730777 1.505124 3 6 0 -1.452735 -1.420976 0.577363 4 6 0 -2.272221 -0.771720 -0.498110 5 6 0 -2.272590 0.771405 -0.498102 6 6 0 -1.452828 1.421047 0.576925 7 1 0 -0.191238 1.226474 2.279030 8 1 0 -0.191401 -1.225796 2.279588 9 1 0 -1.449964 -2.509507 0.555943 10 1 0 -1.920034 -1.138217 -1.484405 11 1 0 -1.921174 1.138070 -1.484605 12 1 0 -1.450024 2.509570 0.555089 13 1 0 -3.319015 1.133109 -0.403667 14 1 0 -3.318528 -1.133914 -0.404312 15 6 0 1.041410 -0.673046 -1.320427 16 6 0 1.041177 0.672345 -1.320805 17 6 0 2.445333 0.000363 0.357435 18 1 0 0.561091 -1.450647 -1.871335 19 1 0 0.560572 1.449467 -1.872138 20 1 0 3.533736 0.000507 0.220442 21 1 0 2.078692 0.000595 1.392423 22 8 0 1.897852 -1.166885 -0.323869 23 8 0 1.897461 1.167038 -0.324536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461955 0.000000 3 C 2.440070 1.341278 0.000000 4 C 2.918560 2.502399 1.499910 0.000000 5 C 2.502395 2.918553 2.575911 1.543125 0.000000 6 C 1.341278 2.440069 2.842023 2.575914 1.499909 7 H 1.087753 2.183648 3.390581 4.004469 3.500225 8 H 2.183647 1.087753 2.127588 3.500229 4.004463 9 H 3.443929 2.126729 1.088745 2.192495 3.542895 10 H 3.707532 3.227811 2.132886 1.109564 2.178014 11 H 3.228084 3.707986 3.319618 2.178005 1.109560 12 H 2.126730 3.443929 3.930609 3.542894 2.192497 13 H 3.207150 3.687718 3.311913 2.175562 1.111195 14 H 3.688199 3.207444 2.127738 1.111190 2.175552 15 C 3.639554 3.358497 3.222074 3.415565 3.707458 16 C 3.358461 3.639535 3.768903 3.706852 3.415802 17 C 3.494104 3.494286 4.154937 4.856272 4.856464 18 H 4.235440 3.701182 3.170567 3.220923 3.853963 19 H 3.701157 4.235331 4.277020 3.853094 3.220954 20 H 4.553257 4.553458 5.197394 5.900998 5.901187 21 H 2.946004 2.946234 3.893092 4.806352 4.806442 22 O 3.752422 3.266400 3.478968 4.192376 4.602163 23 O 3.266245 3.752497 4.328401 4.601647 4.192371 6 7 8 9 10 6 C 0.000000 7 H 2.127587 0.000000 8 H 3.390581 2.452270 0.000000 9 H 3.930611 4.302438 2.490552 0.000000 10 H 3.319216 4.769061 4.142884 2.502882 0.000000 11 H 2.132916 4.143120 4.769605 4.206030 2.276288 12 H 1.088745 2.490552 4.302440 5.019076 4.205567 13 H 2.127704 4.121719 4.748290 4.205098 2.878204 14 H 3.312324 4.748863 4.121976 2.511150 1.767033 15 C 3.769137 4.252492 3.845187 3.619432 3.002236 16 C 3.222111 3.845090 4.252649 4.455574 3.474719 17 C 4.154778 3.485310 3.485757 4.638123 4.872901 18 H 4.277438 4.995849 4.224567 3.325237 2.530477 19 H 3.170567 4.224587 4.995931 5.060761 3.605531 20 H 5.197195 4.429019 4.429508 5.590169 5.826389 21 H 3.892859 2.727899 2.728446 4.410410 5.055971 22 O 4.328496 4.107012 3.338629 3.712758 3.990478 23 O 3.478735 3.338376 4.107367 5.049503 4.607903 11 12 13 14 15 11 H 0.000000 12 H 2.502668 0.000000 13 H 1.767034 2.511371 0.000000 14 H 2.877767 4.205560 2.267023 0.000000 15 C 3.476205 4.455766 4.807905 4.478920 0.000000 16 C 3.003208 3.619455 4.479366 4.807241 1.345392 17 C 4.873795 4.637779 5.923689 5.923591 2.289039 18 H 3.607307 5.061170 4.887235 4.159799 1.067178 19 H 2.531050 3.325319 4.160250 4.886286 2.245140 20 H 5.827288 5.589745 6.973700 6.973575 3.006600 21 H 5.056686 4.409980 5.800325 5.800461 2.981493 22 O 4.609239 5.049471 5.701933 5.217104 1.403744 23 O 3.991062 3.712384 5.217187 5.701517 2.260649 16 17 18 19 20 16 C 0.000000 17 C 2.289040 0.000000 18 H 2.245142 3.259326 0.000000 19 H 1.067178 3.259329 2.900115 0.000000 20 H 3.006603 1.096991 3.913821 3.913832 0.000000 21 H 2.981492 1.098010 3.880893 3.880886 1.868339 22 O 2.260650 1.458210 2.064485 3.321257 2.082113 23 O 1.403743 1.458211 3.321257 2.064488 2.082112 21 22 23 21 H 0.000000 22 O 2.083596 0.000000 23 O 2.083599 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): 1.7695357 0.8516405 0.8175781 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3078735731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551446877968E-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=1.99D-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=1.43D-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 -0.000602937 -0.000000666 0.000309915 2 6 -0.000603582 0.000000697 0.000310364 3 6 -0.000600489 -0.000000939 0.000306294 4 6 -0.000483128 -0.000000410 0.000220554 5 6 -0.000484050 0.000000495 0.000221251 6 6 -0.000599781 0.000001011 0.000305871 7 1 -0.000054812 -0.000000400 0.000028947 8 1 -0.000054950 0.000000405 0.000029035 9 1 -0.000055291 0.000000270 0.000029285 10 1 -0.000028780 0.000001152 0.000023577 11 1 -0.000029080 -0.000001016 0.000023535 12 1 -0.000055152 -0.000000252 0.000029196 13 1 -0.000039800 0.000000379 0.000006420 14 1 -0.000039651 -0.000000463 0.000006120 15 6 0.000824886 -0.000000059 -0.000471993 16 6 0.000824692 -0.000000163 -0.000471920 17 6 0.000296304 0.000000035 -0.000041483 18 1 0.000082123 0.000001150 -0.000049015 19 1 0.000082083 -0.000001172 -0.000049002 20 1 0.000012609 0.000000026 0.000039730 21 1 -0.000010364 -0.000000023 -0.000034682 22 8 0.000809810 0.000008700 -0.000386083 23 8 0.000809342 -0.000008757 -0.000385914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824886 RMS 0.000293421 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005607769 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.76626 # 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 -0.782831 0.731173 1.509829 2 6 0 -0.782867 -0.730770 1.510115 3 6 0 -1.462373 -1.420971 0.582286 4 6 0 -2.279993 -0.771713 -0.494560 5 6 0 -2.280379 0.771401 -0.494539 6 6 0 -1.462453 1.421044 0.581840 7 1 0 -0.201820 1.226394 2.284673 8 1 0 -0.202012 -1.225716 2.285252 9 1 0 -1.460506 -2.509525 0.561509 10 1 0 -1.925339 -1.138038 -1.480085 11 1 0 -1.926549 1.137918 -1.480284 12 1 0 -1.460538 2.509589 0.560637 13 1 0 -3.326928 1.133235 -0.402373 14 1 0 -3.326419 -1.134063 -0.403084 15 6 0 1.054630 -0.673051 -1.328052 16 6 0 1.054394 0.672346 -1.328429 17 6 0 2.450254 0.000363 0.356683 18 1 0 0.576477 -1.450592 -1.880944 19 1 0 0.575949 1.449407 -1.881743 20 1 0 3.539566 0.000513 0.227458 21 1 0 2.076042 0.000592 1.389019 22 8 0 1.907578 -1.166870 -0.328535 23 8 0 1.907182 1.167022 -0.329199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461943 0.000000 3 C 2.440049 1.341258 0.000000 4 C 2.918516 2.502355 1.499878 0.000000 5 C 2.502351 2.918509 2.575884 1.543114 0.000000 6 C 1.341258 2.440048 2.842016 2.575887 1.499877 7 H 1.087750 2.183586 3.390525 4.004418 3.500206 8 H 2.183585 1.087750 2.127611 3.500210 4.004412 9 H 3.443933 2.126738 1.088753 2.192448 3.542866 10 H 3.706597 3.226826 2.132548 1.109610 2.177914 11 H 3.227120 3.707086 3.319272 2.177904 1.109605 12 H 2.126739 3.443933 3.930620 3.542864 2.192449 13 H 3.207897 3.688411 3.312113 2.175638 1.111164 14 H 3.688927 3.208212 2.127895 1.111158 2.175628 15 C 3.660829 3.381555 3.247164 3.438626 3.728735 16 C 3.381502 3.660818 3.790372 3.728106 3.438879 17 C 3.509511 3.509706 4.168901 4.867848 4.868056 18 H 4.255015 3.723605 3.197700 3.246900 3.875693 19 H 3.723561 4.254909 4.297123 3.874797 3.246943 20 H 4.567434 4.567648 5.212093 5.914804 5.915007 21 H 2.953218 2.953458 3.897696 4.808259 4.808361 22 O 3.771001 3.287751 3.500104 4.209449 4.617730 23 O 3.287576 3.771081 4.345390 4.617193 4.209456 6 7 8 9 10 6 C 0.000000 7 H 2.127610 0.000000 8 H 3.390525 2.452109 0.000000 9 H 3.930622 4.302403 2.490635 0.000000 10 H 3.318840 4.768066 4.141896 2.503029 0.000000 11 H 2.132581 4.142151 4.768652 4.205942 2.275956 12 H 1.088753 2.490635 4.302405 5.019114 4.205445 13 H 2.127858 4.122523 4.749008 4.205033 2.878297 14 H 3.312554 4.749622 4.122798 2.510769 1.767193 15 C 3.790597 4.270636 3.865300 3.642662 3.019858 16 C 3.247183 3.865171 4.270817 4.474470 3.489885 17 C 4.168730 3.500542 3.501023 4.651402 4.880111 18 H 4.297538 5.012421 4.244266 3.352047 2.552932 19 H 3.197676 4.244253 5.012519 5.078363 3.621138 20 H 5.211880 4.442171 4.442697 5.604695 5.837567 21 H 3.897457 2.737415 2.737990 4.415046 5.053641 22 O 4.345479 4.123848 3.359421 3.733483 4.002269 23 O 3.499851 3.359128 4.124226 5.064749 4.618014 11 12 13 14 15 11 H 0.000000 12 H 2.502799 0.000000 13 H 1.767194 2.511006 0.000000 14 H 2.877828 4.205528 2.267299 0.000000 15 C 3.491448 4.474640 4.828830 4.501298 0.000000 16 C 3.020900 3.642652 4.501775 4.828136 1.345397 17 C 4.881073 4.651033 5.935941 5.935833 2.289014 18 H 3.622989 5.078758 4.909064 4.185314 1.067188 19 H 2.553564 3.352087 4.185804 4.908078 2.245114 20 H 5.838534 5.604240 6.987739 6.987603 3.008024 21 H 5.054418 4.414599 5.803797 5.803934 2.979857 22 O 4.619426 5.064699 5.718041 5.234630 1.403714 23 O 4.002915 3.733072 5.234731 5.717607 2.260624 16 17 18 19 20 16 C 0.000000 17 C 2.289014 0.000000 18 H 2.245115 3.259338 0.000000 19 H 1.067188 3.259340 2.899999 0.000000 20 H 3.008027 1.096950 3.915477 3.915488 0.000000 21 H 2.979855 1.098067 3.879083 3.879075 1.868455 22 O 2.260625 1.458236 2.064534 3.321234 2.082137 23 O 1.403713 1.458237 3.321233 2.064537 2.082136 21 22 23 21 H 0.000000 22 O 2.083587 0.000000 23 O 2.083590 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): 1.7663683 0.8439594 0.8111691 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7855243540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553162517064E-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=3.98D-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=3.22D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.88D-08 Max=6.49D-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 -0.000538473 -0.000000527 0.000276699 2 6 -0.000539182 0.000000568 0.000277198 3 6 -0.000530231 -0.000000750 0.000268652 4 6 -0.000427067 -0.000000466 0.000193376 5 6 -0.000428165 0.000000534 0.000194205 6 6 -0.000529482 0.000000827 0.000268201 7 1 -0.000049038 -0.000000339 0.000025843 8 1 -0.000049193 0.000000347 0.000025942 9 1 -0.000048449 0.000000247 0.000025430 10 1 -0.000025906 0.000000997 0.000020750 11 1 -0.000026254 -0.000000839 0.000020701 12 1 -0.000048300 -0.000000227 0.000025333 13 1 -0.000035104 0.000000257 0.000005850 14 1 -0.000034924 -0.000000359 0.000005503 15 6 0.000729526 -0.000000122 -0.000413690 16 6 0.000729322 -0.000000090 -0.000413605 17 6 0.000274796 0.000000024 -0.000048878 18 1 0.000072825 0.000001126 -0.000042739 19 1 0.000072786 -0.000001145 -0.000042726 20 1 0.000011755 0.000000023 0.000031708 21 1 -0.000005496 -0.000000021 -0.000031062 22 8 0.000712358 0.000007720 -0.000336430 23 8 0.000711897 -0.000007783 -0.000336261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729526 RMS 0.000259281 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 = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005612786 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 9.02414 # 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 -0.792683 0.731168 1.514855 2 6 0 -0.792734 -0.730764 1.515151 3 6 0 -1.472002 -1.420966 0.587175 4 6 0 -2.287769 -0.771707 -0.491035 5 6 0 -2.288178 0.771397 -0.490997 6 6 0 -1.472068 1.421040 0.586720 7 1 0 -0.212514 1.226314 2.290372 8 1 0 -0.212743 -1.225635 2.290977 9 1 0 -1.470967 -2.509539 0.566987 10 1 0 -1.930712 -1.137867 -1.475803 11 1 0 -1.932013 1.137782 -1.475998 12 1 0 -1.470963 2.509605 0.566090 13 1 0 -3.334848 1.133348 -0.401039 14 1 0 -3.334308 -1.134207 -0.401835 15 6 0 1.067853 -0.673056 -1.335624 16 6 0 1.067613 0.672347 -1.335999 17 6 0 2.455407 0.000364 0.355727 18 1 0 0.591875 -1.450540 -1.890490 19 1 0 0.591338 1.449349 -1.891285 20 1 0 3.545524 0.000519 0.233794 21 1 0 2.074110 0.000588 1.385522 22 8 0 1.917263 -1.166856 -0.333130 23 8 0 1.916860 1.167008 -0.333792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461932 0.000000 3 C 2.440030 1.341239 0.000000 4 C 2.918477 2.502316 1.499850 0.000000 5 C 2.502312 2.918470 2.575860 1.543104 0.000000 6 C 1.341239 2.440029 2.842007 2.575862 1.499849 7 H 1.087747 2.183525 3.390470 4.004372 3.500192 8 H 2.183524 1.087748 2.127635 3.500196 4.004366 9 H 3.443937 2.126747 1.088760 2.192404 3.542838 10 H 3.705729 3.225915 2.132237 1.109653 2.177823 11 H 3.226237 3.706264 3.318959 2.177812 1.109648 12 H 2.126748 3.443937 3.930628 3.542837 2.192405 13 H 3.208582 3.689043 3.312293 2.175709 1.111134 14 H 3.689604 3.208925 2.128040 1.111129 2.175698 15 C 3.682210 3.404707 3.272215 3.461685 3.750038 16 C 3.404634 3.682210 3.811850 3.749379 3.461962 17 C 3.525300 3.525512 4.183096 4.879633 4.879860 18 H 4.274719 3.746146 3.224792 3.272864 3.897473 19 H 3.746076 4.274617 4.317273 3.896543 3.272925 20 H 4.582031 4.582263 5.226956 5.928660 5.928883 21 H 2.961246 2.961499 3.902959 4.810810 4.810928 22 O 3.789638 3.309140 3.521172 4.226508 4.633302 23 O 3.308939 3.789727 4.362359 4.632736 4.226532 6 7 8 9 10 6 C 0.000000 7 H 2.127634 0.000000 8 H 3.390470 2.451950 0.000000 9 H 3.930629 4.302367 2.490718 0.000000 10 H 3.318487 4.767140 4.140984 2.503166 0.000000 11 H 2.132273 4.141263 4.767781 4.205865 2.275650 12 H 1.088760 2.490718 4.302368 5.019144 4.205323 13 H 2.128000 4.123264 4.749663 4.204968 2.878391 14 H 3.312773 4.750330 4.123562 2.510417 1.767343 15 C 3.812065 4.288915 3.885551 3.665816 3.037613 16 C 3.272212 3.885380 4.289126 4.493344 3.505192 17 C 4.182911 3.516193 3.516716 4.664832 4.887546 18 H 4.317685 5.029135 4.264113 3.378756 2.575495 19 H 3.224741 4.264057 5.029255 5.095978 3.636901 20 H 5.226726 4.455888 4.456459 5.619305 5.848744 21 H 3.902711 2.747692 2.748303 4.420216 5.051916 22 O 4.362442 4.140771 3.380284 3.754080 4.014157 23 O 3.520896 3.379940 4.141179 5.079938 4.628223 11 12 13 14 15 11 H 0.000000 12 H 2.502916 0.000000 13 H 1.767344 2.510675 0.000000 14 H 2.877880 4.205508 2.267556 0.000000 15 C 3.506856 4.493488 4.849776 4.523676 0.000000 16 C 3.038748 3.665765 4.524195 4.849042 1.345402 17 C 4.888598 4.664432 5.948395 5.948273 2.288988 18 H 3.638850 5.096355 4.930934 4.210828 1.067199 19 H 2.576206 3.378746 4.211369 4.929900 2.245090 20 H 5.849801 5.618814 7.001845 7.001694 3.009257 21 H 5.052775 4.419749 5.807907 5.808045 2.978420 22 O 4.629734 5.079866 5.734129 5.252122 1.403685 23 O 4.014887 3.753625 5.252247 5.733671 2.260600 16 17 18 19 20 16 C 0.000000 17 C 2.288989 0.000000 18 H 2.245091 3.259350 0.000000 19 H 1.067199 3.259352 2.899889 0.000000 20 H 3.009260 1.096915 3.916911 3.916923 0.000000 21 H 2.978418 1.098119 3.877505 3.877498 1.868565 22 O 2.260601 1.458261 2.064582 3.321213 2.082162 23 O 1.403684 1.458262 3.321212 2.064585 2.082161 21 22 23 21 H 0.000000 22 O 2.083577 0.000000 23 O 2.083580 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): 1.7632813 0.8363470 0.8047816 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2655970908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554675872916E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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 -0.000478054 -0.000000397 0.000245434 2 6 -0.000478847 0.000000448 0.000245999 3 6 -0.000466442 -0.000000601 0.000234857 4 6 -0.000376059 -0.000000510 0.000169034 5 6 -0.000377358 0.000000560 0.000170014 6 6 -0.000465632 0.000000682 0.000234367 7 1 -0.000043588 -0.000000282 0.000022900 8 1 -0.000043764 0.000000293 0.000023011 9 1 -0.000042348 0.000000230 0.000022042 10 1 -0.000023215 0.000000875 0.000018230 11 1 -0.000023620 -0.000000689 0.000018170 12 1 -0.000042183 -0.000000208 0.000021934 13 1 -0.000030837 0.000000153 0.000005319 14 1 -0.000030618 -0.000000275 0.000004914 15 6 0.000642809 -0.000000170 -0.000361343 16 6 0.000642609 -0.000000035 -0.000361259 17 6 0.000252090 0.000000015 -0.000052664 18 1 0.000064380 0.000001107 -0.000037104 19 1 0.000064337 -0.000001124 -0.000037090 20 1 0.000010781 0.000000020 0.000025188 21 1 -0.000001852 -0.000000020 -0.000027685 22 8 0.000623938 0.000006854 -0.000292225 23 8 0.000623470 -0.000006925 -0.000292044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642809 RMS 0.000228174 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005651773 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 9.28201 # 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 -0.802610 0.731163 1.519912 2 6 0 -0.802680 -0.730758 1.520221 3 6 0 -1.481625 -1.420961 0.592032 4 6 0 -2.295552 -0.771701 -0.487532 5 6 0 -2.295993 0.771393 -0.487470 6 6 0 -1.481673 1.421037 0.591565 7 1 0 -0.223295 1.226236 2.296110 8 1 0 -0.223572 -1.225556 2.296749 9 1 0 -1.481358 -2.509550 0.572387 10 1 0 -1.936151 -1.137702 -1.471552 11 1 0 -1.937575 1.137665 -1.471742 12 1 0 -1.481310 2.509618 0.571459 13 1 0 -3.342780 1.133447 -0.399654 14 1 0 -3.342199 -1.134347 -0.400566 15 6 0 1.081084 -0.673061 -1.343150 16 6 0 1.080840 0.672347 -1.343523 17 6 0 2.460767 0.000364 0.354592 18 1 0 0.607292 -1.450492 -1.899981 19 1 0 0.606743 1.449294 -1.900771 20 1 0 3.551599 0.000525 0.239520 21 1 0 2.072825 0.000584 1.381953 22 8 0 1.926908 -1.166844 -0.337660 23 8 0 1.926497 1.166995 -0.338318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461921 0.000000 3 C 2.440012 1.341224 0.000000 4 C 2.918442 2.502282 1.499824 0.000000 5 C 2.502277 2.918436 2.575837 1.543095 0.000000 6 C 1.341224 2.440011 2.841997 2.575839 1.499823 7 H 1.087744 2.183464 3.390417 4.004330 3.500182 8 H 2.183463 1.087744 2.127661 3.500186 4.004325 9 H 3.443940 2.126757 1.088767 2.192363 3.542812 10 H 3.704920 3.225069 2.131950 1.109695 2.177740 11 H 3.225428 3.705514 3.318677 2.177727 1.109689 12 H 2.126758 3.443940 3.930632 3.542810 2.192364 13 H 3.209210 3.689620 3.312452 2.175776 1.111107 14 H 3.690240 3.209589 2.128176 1.111101 2.175763 15 C 3.703684 3.427943 3.297236 3.484750 3.771377 16 C 3.427843 3.703699 3.833346 3.770679 3.485059 17 C 3.541421 3.541654 4.197498 4.891607 4.891862 18 H 4.294544 3.768796 3.251858 3.298829 3.919315 19 H 3.768695 4.294449 4.337478 3.918339 3.298916 20 H 4.596996 4.597251 5.241968 5.942567 5.942817 21 H 2.970001 2.970271 3.908821 4.813950 4.814090 22 O 3.808316 3.330547 3.542174 4.243555 4.648881 23 O 3.330315 3.808417 4.379310 4.648279 4.243603 6 7 8 9 10 6 C 0.000000 7 H 2.127660 0.000000 8 H 3.390417 2.451793 0.000000 9 H 3.930633 4.302330 2.490802 0.000000 10 H 3.318154 4.766273 4.140138 2.503296 0.000000 11 H 2.131990 4.140448 4.766985 4.205802 2.275367 12 H 1.088767 2.490801 4.302332 5.019168 4.205201 13 H 2.128132 4.123947 4.750258 4.204900 2.878488 14 H 3.312984 4.750997 4.124278 2.510089 1.767482 15 C 3.833548 4.307314 3.905924 3.688914 3.055501 16 C 3.297207 3.905700 4.307565 4.512211 3.520640 17 C 4.197296 3.532201 3.532779 4.678403 4.895190 18 H 4.337886 5.045982 4.284096 3.405388 2.598171 19 H 3.251772 4.283985 5.046130 5.113622 3.652820 20 H 5.241718 4.470096 4.470725 5.633998 5.859925 21 H 3.908562 2.758637 2.759295 4.425877 5.050750 22 O 4.379384 4.157758 3.401194 3.774562 4.026137 23 O 3.541870 3.400784 4.158206 5.095080 4.638523 11 12 13 14 15 11 H 0.000000 12 H 2.503019 0.000000 13 H 1.767482 2.510374 0.000000 14 H 2.877920 4.205499 2.267794 0.000000 15 C 3.522437 4.512320 4.870753 4.546062 0.000000 16 C 3.056761 3.688811 4.546638 4.869967 1.345409 17 C 4.896362 4.677964 5.961034 5.960892 2.288963 18 H 3.654900 5.113975 4.952858 4.236351 1.067211 19 H 2.598987 3.405315 4.236962 4.951763 2.245069 20 H 5.861103 5.633462 7.016019 7.015845 3.010316 21 H 5.051717 4.425385 5.812598 5.812738 2.977169 22 O 4.640165 5.094979 5.750200 5.269582 1.403656 23 O 4.026979 3.774053 5.269741 5.749713 2.260578 16 17 18 19 20 16 C 0.000000 17 C 2.288964 0.000000 18 H 2.245070 3.259364 0.000000 19 H 1.067211 3.259366 2.899787 0.000000 20 H 3.010319 1.096885 3.918144 3.918157 0.000000 21 H 2.977167 1.098166 3.876145 3.876137 1.868669 22 O 2.260579 1.458285 2.064628 3.321195 2.082189 23 O 1.403656 1.458285 3.321194 2.064631 2.082187 21 22 23 21 H 0.000000 22 O 2.083567 0.000000 23 O 2.083569 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): 1.7602728 0.8288061 0.7984197 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7483113535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556005134110E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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 -0.000421778 -0.000000282 0.000216238 2 6 -0.000422682 0.000000344 0.000216888 3 6 -0.000408473 -0.000000482 0.000204432 4 6 -0.000329795 -0.000000542 0.000147298 5 6 -0.000331345 0.000000569 0.000148464 6 6 -0.000407572 0.000000568 0.000203887 7 1 -0.000038472 -0.000000232 0.000020124 8 1 -0.000038676 0.000000246 0.000020251 9 1 -0.000036859 0.000000214 0.000019033 10 1 -0.000020727 0.000000776 0.000015976 11 1 -0.000021202 -0.000000556 0.000015898 12 1 -0.000036674 -0.000000189 0.000018910 13 1 -0.000026986 0.000000061 0.000004858 14 1 -0.000026718 -0.000000205 0.000004381 15 6 0.000564078 -0.000000194 -0.000314403 16 6 0.000563864 -0.000000011 -0.000314304 17 6 0.000228652 0.000000007 -0.000053559 18 1 0.000056723 0.000001095 -0.000032048 19 1 0.000056677 -0.000001109 -0.000032032 20 1 0.000009672 0.000000019 0.000019959 21 1 0.000000764 -0.000000020 -0.000024600 22 8 0.000544006 0.000006122 -0.000252920 23 8 0.000543524 -0.000006200 -0.000252729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564078 RMS 0.000199885 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005749421 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.53989 # 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 -0.812595 0.731159 1.524989 2 6 0 -0.812689 -0.730752 1.525316 3 6 0 -1.491240 -1.420954 0.596859 4 6 0 -2.303346 -0.771696 -0.484044 5 6 0 -2.303830 0.771391 -0.483951 6 6 0 -1.491265 1.421033 0.596375 7 1 0 -0.234138 1.226160 2.301868 8 1 0 -0.234477 -1.225478 2.302553 9 1 0 -1.491685 -2.509559 0.577714 10 1 0 -1.941661 -1.137541 -1.467331 11 1 0 -1.943251 1.137566 -1.467513 12 1 0 -1.491577 2.509628 0.576744 13 1 0 -3.350732 1.133529 -0.398201 14 1 0 -3.350094 -1.134486 -0.399270 15 6 0 1.094327 -0.673067 -1.350637 16 6 0 1.094077 0.672348 -1.351008 17 6 0 2.466304 0.000364 0.353305 18 1 0 0.622737 -1.450449 -1.909427 19 1 0 0.622173 1.449243 -1.910210 20 1 0 3.557775 0.000532 0.244713 21 1 0 2.072109 0.000579 1.378328 22 8 0 1.936511 -1.166834 -0.342128 23 8 0 1.936091 1.166983 -0.342783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461910 0.000000 3 C 2.439995 1.341210 0.000000 4 C 2.918411 2.502251 1.499801 0.000000 5 C 2.502247 2.918405 2.575816 1.543087 0.000000 6 C 1.341210 2.439994 2.841987 2.575818 1.499800 7 H 1.087741 2.183405 3.390365 4.004292 3.500175 8 H 2.183404 1.087741 2.127688 3.500180 4.004287 9 H 3.443943 2.126767 1.088773 2.192325 3.542788 10 H 3.704161 3.224282 2.131685 1.109734 2.177665 11 H 3.224689 3.704836 3.318429 2.177650 1.109728 12 H 2.126768 3.443943 3.930634 3.542786 2.192327 13 H 3.209783 3.690139 3.312589 2.175838 1.111081 14 H 3.690841 3.210211 2.128303 1.111074 2.175823 15 C 3.725243 3.451253 3.322234 3.507833 3.792767 16 C 3.451119 3.725277 3.854863 3.792014 3.508187 17 C 3.557820 3.558081 4.212081 4.903752 4.904045 18 H 4.314487 3.791553 3.278908 3.324812 3.941237 19 H 3.791411 4.314400 4.357745 3.940200 3.324935 20 H 4.612272 4.612557 5.257108 5.956522 5.956810 21 H 2.979391 2.979683 3.915215 4.817618 4.817787 22 O 3.827021 3.351958 3.563110 4.260594 4.664475 23 O 3.351685 3.827138 4.396243 4.663824 4.260676 6 7 8 9 10 6 C 0.000000 7 H 2.127687 0.000000 8 H 3.390366 2.451639 0.000000 9 H 3.930636 4.302293 2.490884 0.000000 10 H 3.317836 4.765457 4.139352 2.503422 0.000000 11 H 2.131732 4.139704 4.766266 4.205756 2.275107 12 H 1.088773 2.490883 4.302295 5.019187 4.205075 13 H 2.128253 4.124575 4.750793 4.204826 2.878590 14 H 3.313191 4.751629 4.124948 2.509782 1.767610 15 C 3.855048 4.325815 3.926408 3.711967 3.073529 16 C 3.322172 3.926113 4.326120 4.531078 3.536232 17 C 4.211857 3.548501 3.549152 4.692094 4.903030 18 H 4.358148 5.062951 4.304208 3.431962 2.620972 19 H 3.278778 4.304025 5.063137 5.131303 3.668902 20 H 5.256833 4.484713 4.485419 5.648760 5.871124 21 H 3.914942 2.770153 2.770875 4.431975 5.050093 22 O 4.396305 4.174788 3.422129 3.794937 4.038213 23 O 3.562770 3.421633 4.175289 5.110178 4.648914 11 12 13 14 15 11 H 0.000000 12 H 2.503108 0.000000 13 H 1.767610 2.510105 0.000000 14 H 2.877946 4.205504 2.268016 0.000000 15 C 3.538211 4.531142 4.891777 4.568467 0.000000 16 C 3.074958 3.711797 4.569120 4.890922 1.345415 17 C 4.904364 4.691605 5.973838 5.973671 2.288940 18 H 3.671158 5.131625 4.974857 4.261900 1.067223 19 H 2.621932 3.431807 4.262607 4.973681 2.245051 20 H 5.872466 5.648165 7.030255 7.030052 3.011221 21 H 5.051205 4.431448 5.817804 5.817947 2.976089 22 O 4.650732 5.110039 5.766261 5.287013 1.403628 23 O 4.039206 3.794356 5.287220 5.765736 2.260558 16 17 18 19 20 16 C 0.000000 17 C 2.288941 0.000000 18 H 2.245052 3.259379 0.000000 19 H 1.067224 3.259382 2.899692 0.000000 20 H 3.011223 1.096859 3.919198 3.919211 0.000000 21 H 2.976087 1.098209 3.874983 3.874974 1.868766 22 O 2.260559 1.458307 2.064671 3.321179 2.082215 23 O 1.403627 1.458308 3.321178 2.064674 2.082214 21 22 23 21 H 0.000000 22 O 2.083557 0.000000 23 O 2.083560 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): 1.7573412 0.8213390 0.7920869 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2338670904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557167132635E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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 -0.000369585 -0.000000178 0.000189090 2 6 -0.000370635 0.000000251 0.000189849 3 6 -0.000355833 -0.000000384 0.000177050 4 6 -0.000287945 -0.000000559 0.000127908 5 6 -0.000289810 0.000000561 0.000129312 6 6 -0.000354802 0.000000477 0.000176425 7 1 -0.000033709 -0.000000182 0.000017542 8 1 -0.000033950 0.000000201 0.000017689 9 1 -0.000031942 0.000000200 0.000016369 10 1 -0.000018442 0.000000702 0.000013952 11 1 -0.000019008 -0.000000436 0.000013850 12 1 -0.000031727 -0.000000170 0.000016225 13 1 -0.000023525 -0.000000015 0.000004480 14 1 -0.000023192 -0.000000157 0.000003912 15 6 0.000492794 -0.000000225 -0.000272319 16 6 0.000492561 0.000000019 -0.000272203 17 6 0.000204983 -0.000000001 -0.000052230 18 1 0.000049795 0.000001090 -0.000027521 19 1 0.000049745 -0.000001102 -0.000027503 20 1 0.000008433 0.000000017 0.000015811 21 1 0.000002545 -0.000000020 -0.000021831 22 8 0.000471880 0.000005528 -0.000218034 23 8 0.000471368 -0.000005617 -0.000217822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492794 RMS 0.000174208 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 = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005932272 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.79776 # 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 -0.822619 0.731155 1.530074 2 6 0 -0.822747 -0.730746 1.530426 3 6 0 -1.500846 -1.420948 0.601656 4 6 0 -2.311156 -0.771691 -0.480567 5 6 0 -2.311701 0.771389 -0.480428 6 6 0 -1.500840 1.421029 0.601149 7 1 0 -0.245013 1.226086 2.307626 8 1 0 -0.245439 -1.225402 2.308374 9 1 0 -1.501951 -2.509565 0.582973 10 1 0 -1.947249 -1.137378 -1.463134 11 1 0 -1.949070 1.137490 -1.463305 12 1 0 -1.501765 2.509637 0.581945 13 1 0 -3.358716 1.133591 -0.396653 14 1 0 -3.357998 -1.134630 -0.397938 15 6 0 1.107590 -0.673073 -1.358094 16 6 0 1.107333 0.672348 -1.358461 17 6 0 2.471989 0.000364 0.351891 18 1 0 0.638221 -1.450409 -1.918839 19 1 0 0.637638 1.449195 -1.919613 20 1 0 3.564033 0.000539 0.249452 21 1 0 2.071879 0.000573 1.374661 22 8 0 1.946075 -1.166826 -0.346539 23 8 0 1.945644 1.166972 -0.347188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461901 0.000000 3 C 2.439980 1.341198 0.000000 4 C 2.918384 2.502225 1.499780 0.000000 5 C 2.502220 2.918377 2.575798 1.543080 0.000000 6 C 1.341198 2.439979 2.841977 2.575799 1.499779 7 H 1.087737 2.183348 3.390316 4.004258 3.500171 8 H 2.183347 1.087738 2.127716 3.500176 4.004252 9 H 3.443946 2.126778 1.088778 2.192290 3.542764 10 H 3.703445 3.223547 2.131442 1.109772 2.177597 11 H 3.224022 3.704231 3.318218 2.177580 1.109765 12 H 2.126779 3.443946 3.930635 3.542762 2.192292 13 H 3.210299 3.690599 3.312698 2.175896 1.111057 14 H 3.691413 3.210796 2.128422 1.111049 2.175879 15 C 3.746876 3.474632 3.347219 3.530950 3.814226 16 C 3.474451 3.746938 3.876409 3.813399 3.531366 17 C 3.574439 3.574738 4.226811 4.916049 4.916394 18 H 4.334545 3.814416 3.305960 3.350837 3.963263 19 H 3.814221 4.334471 4.378086 3.962144 3.351012 20 H 4.627798 4.628122 5.272350 5.970521 5.970862 21 H 2.989318 2.989640 3.922069 4.821748 4.821959 22 O 3.845735 3.373357 3.583981 4.277630 4.680093 23 O 3.373030 3.845875 4.413154 4.679376 4.277760 6 7 8 9 10 6 C 0.000000 7 H 2.127714 0.000000 8 H 3.390316 2.451489 0.000000 9 H 3.930636 4.302257 2.490965 0.000000 10 H 3.317528 4.764683 4.138620 2.503546 0.000000 11 H 2.131496 4.139031 4.765625 4.205732 2.274868 12 H 1.088778 2.490964 4.302259 5.019203 4.204941 13 H 2.128363 4.125145 4.751264 4.204739 2.878701 14 H 3.313397 4.752235 4.125578 2.509491 1.767729 15 C 3.876571 4.344403 3.946991 3.734989 3.091707 16 C 3.347112 3.946600 4.344781 4.549956 3.551976 17 C 4.226558 3.565023 3.565774 4.705884 4.911053 18 H 4.378479 5.080033 4.324444 3.458498 2.643919 19 H 3.305772 4.324164 5.080273 5.149035 3.685156 20 H 5.272042 4.499652 4.500463 5.663573 5.882349 21 H 3.921777 2.782138 2.782947 4.438448 5.049891 22 O 4.413200 4.191835 3.443069 3.815210 4.050386 23 O 3.583594 3.442457 4.192411 5.125236 4.659397 11 12 13 14 15 11 H 0.000000 12 H 2.503182 0.000000 13 H 1.767728 2.509866 0.000000 14 H 2.877953 4.205527 2.268221 0.000000 15 C 3.554206 4.549959 4.912870 4.590905 0.000000 16 C 3.093371 3.734728 4.591667 4.911920 1.345422 17 C 4.912612 4.705326 5.986789 5.986586 2.288919 18 H 3.687656 5.149314 4.996960 4.287496 1.067237 19 H 2.645078 3.458233 4.288340 4.995674 2.245035 20 H 5.883919 5.662900 7.044552 7.044306 3.011988 21 H 5.051204 4.437875 5.823456 5.823604 2.975164 22 O 4.661458 5.125043 5.782322 5.304421 1.403600 23 O 4.051590 3.814533 5.304696 5.781745 2.260538 16 17 18 19 20 16 C 0.000000 17 C 2.288920 0.000000 18 H 2.245037 3.259397 0.000000 19 H 1.067237 3.259400 2.899605 0.000000 20 H 3.011991 1.096838 3.920092 3.920106 0.000000 21 H 2.975161 1.098247 3.873999 3.873989 1.868855 22 O 2.260539 1.458329 2.064712 3.321165 2.082243 23 O 1.403599 1.458330 3.321164 2.064715 2.082241 21 22 23 21 H 0.000000 22 O 2.083548 0.000000 23 O 2.083551 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): 1.7544854 0.8139478 0.7857867 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7224486459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558177462405E-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=1.99D-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=6.21D-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 -0.000321384 -0.000000088 0.000163977 2 6 -0.000322644 0.000000176 0.000164893 3 6 -0.000308153 -0.000000304 0.000152447 4 6 -0.000250156 -0.000000564 0.000110627 5 6 -0.000252443 0.000000533 0.000112342 6 6 -0.000306936 0.000000408 0.000151716 7 1 -0.000029283 -0.000000136 0.000015142 8 1 -0.000029576 0.000000161 0.000015317 9 1 -0.000027530 0.000000187 0.000014004 10 1 -0.000016342 0.000000648 0.000012137 11 1 -0.000017027 -0.000000322 0.000011998 12 1 -0.000027276 -0.000000150 0.000013833 13 1 -0.000020436 -0.000000082 0.000004182 14 1 -0.000020013 -0.000000125 0.000003489 15 6 0.000428419 -0.000000251 -0.000234675 16 6 0.000428165 0.000000036 -0.000234542 17 6 0.000181521 -0.000000011 -0.000049278 18 1 0.000043553 0.000001093 -0.000023474 19 1 0.000043496 -0.000001101 -0.000023455 20 1 0.000007094 0.000000018 0.000012548 21 1 0.000003668 -0.000000023 -0.000019371 22 8 0.000406922 0.000005059 -0.000187052 23 8 0.000406361 -0.000005161 -0.000186805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428419 RMS 0.000150954 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 = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006225251 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.05564 # 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 -0.832662 0.731152 1.535152 2 6 0 -0.832837 -0.730739 1.535538 3 6 0 -1.510442 -1.420941 0.606422 4 6 0 -2.318990 -0.771686 -0.477093 5 6 0 -2.319622 0.771388 -0.476891 6 6 0 -1.510394 1.421026 0.605884 7 1 0 -0.255886 1.226016 2.313358 8 1 0 -0.256435 -1.225327 2.314196 9 1 0 -1.512162 -2.509570 0.588168 10 1 0 -1.952917 -1.137205 -1.458959 11 1 0 -1.955069 1.137442 -1.459112 12 1 0 -1.511866 2.509645 0.587060 13 1 0 -3.366747 1.133628 -0.394971 14 1 0 -3.365916 -1.134783 -0.396566 15 6 0 1.120882 -0.673081 -1.365529 16 6 0 1.120615 0.672348 -1.365891 17 6 0 2.477790 0.000364 0.350379 18 1 0 0.653763 -1.450374 -1.928235 19 1 0 0.653156 1.449150 -1.928995 20 1 0 3.570351 0.000548 0.253820 21 1 0 2.072050 0.000565 1.370966 22 8 0 1.955599 -1.166819 -0.350893 23 8 0 1.955154 1.166963 -0.351536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461892 0.000000 3 C 2.439966 1.341187 0.000000 4 C 2.918360 2.502201 1.499762 0.000000 5 C 2.502196 2.918353 2.575780 1.543074 0.000000 6 C 1.341187 2.439965 2.841967 2.575782 1.499760 7 H 1.087734 2.183293 3.390269 4.004226 3.500169 8 H 2.183291 1.087734 2.127744 3.500174 4.004220 9 H 3.443949 2.126789 1.088783 2.192257 3.542743 10 H 3.702760 3.222857 2.131217 1.109808 2.177535 11 H 3.223428 3.703705 3.318048 2.177515 1.109799 12 H 2.126789 3.443949 3.930634 3.542740 2.192259 13 H 3.210755 3.690993 3.312775 2.175950 1.111035 14 H 3.691968 3.211349 2.128533 1.111025 2.175930 15 C 3.768575 3.498075 3.372203 3.554119 3.835783 16 C 3.497828 3.768676 3.897992 3.834851 3.554626 17 C 3.591216 3.591568 4.241658 4.928475 4.928896 18 H 4.354718 3.837392 3.333037 3.376935 3.985429 19 H 3.837121 4.354662 4.398513 3.984192 3.377185 20 H 4.643503 4.643883 5.287667 5.984557 5.984974 21 H 2.999679 3.000044 3.929308 4.826275 4.826544 22 O 3.864436 3.394726 3.604785 4.294668 4.695747 23 O 3.394325 3.864610 4.430043 4.694937 4.294869 6 7 8 9 10 6 C 0.000000 7 H 2.127742 0.000000 8 H 3.390269 2.451343 0.000000 9 H 3.930636 4.302222 2.491045 0.000000 10 H 3.317220 4.763938 4.137937 2.503673 0.000000 11 H 2.131283 4.138430 4.765070 4.205736 2.274648 12 H 1.088783 2.491043 4.302223 5.019215 4.204788 13 H 2.128463 4.125656 4.751662 4.204633 2.878831 14 H 3.313612 4.752825 4.126173 2.509212 1.767838 15 C 3.898123 4.363057 3.967664 3.757997 3.110046 16 C 3.372036 3.967138 4.363540 4.568858 3.567877 17 C 4.241364 3.581689 3.582580 4.719749 4.919241 18 H 4.398894 5.097219 4.344805 3.485026 2.667035 19 H 3.332769 4.344389 5.097535 5.166834 3.701593 20 H 5.287313 4.514816 4.515774 5.678417 5.893606 21 H 3.928990 2.794481 2.795414 4.445237 5.050085 22 O 4.430065 4.208867 3.463989 3.835386 4.062658 23 O 3.604333 3.463213 4.209549 5.140254 4.669967 11 12 13 14 15 11 H 0.000000 12 H 2.503236 0.000000 13 H 1.767837 2.509660 0.000000 14 H 2.877933 4.205577 2.268411 0.000000 15 C 3.570465 4.568775 4.934064 4.613395 0.000000 16 C 3.112047 3.757610 4.614313 4.932979 1.345429 17 C 4.921122 4.719095 5.999870 5.999615 2.288901 18 H 3.704439 5.167050 5.019209 4.313169 1.067251 19 H 2.668481 3.484609 4.314210 5.017767 2.245022 20 H 5.895501 5.677635 7.058904 7.058596 3.012634 21 H 5.051685 4.444597 5.829484 5.829637 2.974377 22 O 4.672376 5.139986 5.798394 5.321808 1.403573 23 O 4.064165 3.834577 5.322182 5.797745 2.260520 16 17 18 19 20 16 C 0.000000 17 C 2.288902 0.000000 18 H 2.245024 3.259417 0.000000 19 H 1.067251 3.259420 2.899525 0.000000 20 H 3.012638 1.096820 3.920846 3.920862 0.000000 21 H 2.974375 1.098281 3.873176 3.873164 1.868935 22 O 2.260521 1.458349 2.064749 3.321153 2.082270 23 O 1.403572 1.458350 3.321152 2.064753 2.082268 21 22 23 21 H 0.000000 22 O 2.083541 0.000000 23 O 2.083545 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): 1.7517042 0.8066343 0.7795220 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2142292955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559050585220E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-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 -0.000277045 -0.000000011 0.000140845 2 6 -0.000278597 0.000000118 0.000141979 3 6 -0.000265110 -0.000000237 0.000130417 4 6 -0.000216076 -0.000000561 0.000095209 5 6 -0.000218952 0.000000484 0.000097358 6 6 -0.000263620 0.000000358 0.000129529 7 1 -0.000025184 -0.000000092 0.000012924 8 1 -0.000025549 0.000000126 0.000013137 9 1 -0.000023588 0.000000175 0.000011915 10 1 -0.000014401 0.000000618 0.000010513 11 1 -0.000015253 -0.000000206 0.000010320 12 1 -0.000023274 -0.000000128 0.000011704 13 1 -0.000017699 -0.000000144 0.000003962 14 1 -0.000017146 -0.000000114 0.000003096 15 6 0.000370483 -0.000000276 -0.000201092 16 6 0.000370184 0.000000048 -0.000200917 17 6 0.000158638 -0.000000024 -0.000045203 18 1 0.000037950 0.000001108 -0.000019861 19 1 0.000037886 -0.000001111 -0.000019842 20 1 0.000005686 0.000000017 0.000009998 21 1 0.000004283 -0.000000025 -0.000017210 22 8 0.000348513 0.000004702 -0.000159536 23 8 0.000347871 -0.000004824 -0.000159245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370483 RMS 0.000129947 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 = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006661183 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.31352 # 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 -0.842699 0.731151 1.540205 2 6 0 -0.842943 -0.730733 1.540641 3 6 0 -1.520028 -1.420934 0.611159 4 6 0 -2.326852 -0.771681 -0.473618 5 6 0 -2.327614 0.771387 -0.473321 6 6 0 -1.519918 1.421023 0.610575 7 1 0 -0.266715 1.225949 2.319034 8 1 0 -0.267443 -1.225254 2.320004 9 1 0 -1.522327 -2.509573 0.593307 10 1 0 -1.958663 -1.137013 -1.454802 11 1 0 -1.961305 1.137432 -1.454929 12 1 0 -1.521870 2.509652 0.592080 13 1 0 -3.374849 1.133628 -0.393102 14 1 0 -3.373848 -1.134958 -0.395157 15 6 0 1.134218 -0.673089 -1.372956 16 6 0 1.133938 0.672347 -1.373311 17 6 0 2.483670 0.000363 0.348798 18 1 0 0.669389 -1.450345 -1.937634 19 1 0 0.668748 1.449107 -1.938376 20 1 0 3.576702 0.000559 0.257899 21 1 0 2.072536 0.000554 1.367255 22 8 0 1.965082 -1.166814 -0.355193 23 8 0 1.964616 1.166954 -0.355825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461884 0.000000 3 C 2.439953 1.341178 0.000000 4 C 2.918339 2.502180 1.499745 0.000000 5 C 2.502174 2.918331 2.575764 1.543069 0.000000 6 C 1.341179 2.439953 2.841957 2.575766 1.499743 7 H 1.087730 2.183240 3.390224 4.004198 3.500168 8 H 2.183238 1.087731 2.127772 3.500174 4.004191 9 H 3.443951 2.126800 1.088788 2.192227 3.542722 10 H 3.702091 3.222200 2.131010 1.109843 2.177480 11 H 3.222913 3.703270 3.317933 2.177454 1.109831 12 H 2.126800 3.443952 3.930632 3.542719 2.192228 13 H 3.211144 3.691307 3.312805 2.176001 1.111015 14 H 3.692520 3.211883 2.128639 1.111003 2.175975 15 C 3.790329 3.521581 3.397205 3.577364 3.857477 16 C 3.521239 3.790489 3.919628 3.856389 3.578007 17 C 3.608078 3.608509 4.256585 4.941006 4.941539 18 H 4.375008 3.860490 3.360172 3.403143 4.007784 19 H 3.860111 4.374982 4.419050 4.006375 3.403509 20 H 4.659311 4.659772 5.303027 5.998619 5.999150 21 H 3.010361 3.010790 3.936855 4.831126 4.831482 22 O 3.883097 3.416044 3.625521 4.311711 4.711456 23 O 3.415534 3.883321 4.446905 4.710508 4.312020 6 7 8 9 10 6 C 0.000000 7 H 2.127770 0.000000 8 H 3.390225 2.451203 0.000000 9 H 3.930634 4.302188 2.491123 0.000000 10 H 3.316900 4.763204 4.137290 2.503809 0.000000 11 H 2.131092 4.137906 4.764617 4.205783 2.274446 12 H 1.088788 2.491120 4.302189 5.019225 4.204602 13 H 2.128551 4.126100 4.751972 4.204491 2.878992 14 H 3.313848 4.753419 4.126743 2.508936 1.767937 15 C 3.919711 4.381751 3.988420 3.781017 3.128551 16 C 3.396950 3.987695 4.382390 4.587804 3.583937 17 C 4.256233 3.598403 3.599502 4.733664 4.927567 18 H 4.419410 5.114495 4.365296 3.511587 2.690345 19 H 3.359792 4.364680 5.114926 5.184725 3.718219 20 H 5.302607 4.530090 4.531264 5.693273 5.904886 21 H 3.936498 2.807057 2.808174 4.452277 5.050607 22 O 4.446891 4.225840 3.484862 3.855473 4.075021 23 O 3.624977 3.483847 4.226679 5.155237 4.680612 11 12 13 14 15 11 H 0.000000 12 H 2.503265 0.000000 13 H 1.767936 2.509493 0.000000 14 H 2.877872 4.205668 2.268586 0.000000 15 C 3.587055 4.587592 4.955403 4.635954 0.000000 16 C 3.131054 3.780445 4.637106 4.954117 1.345436 17 C 4.929925 4.732871 6.013064 6.012732 2.288885 18 H 3.721578 5.184847 5.041661 4.338948 1.067265 19 H 2.692219 3.510950 4.340285 5.039991 2.245012 20 H 5.907266 5.692334 7.073309 7.072909 3.013174 21 H 5.052632 4.451541 5.835813 5.835973 2.973717 22 O 4.683534 5.154858 5.814493 5.339175 1.403546 23 O 4.076979 3.854471 5.339699 5.813738 2.260503 16 17 18 19 20 16 C 0.000000 17 C 2.288886 0.000000 18 H 2.245014 3.259439 0.000000 19 H 1.067266 3.259442 2.899452 0.000000 20 H 3.013178 1.096806 3.921474 3.921493 0.000000 21 H 2.973714 1.098311 3.872496 3.872483 1.869008 22 O 2.260504 1.458369 2.064784 3.321144 2.082297 23 O 1.403545 1.458371 3.321142 2.064788 2.082296 21 22 23 21 H 0.000000 22 O 2.083537 0.000000 23 O 2.083541 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): 1.7489968 0.7994003 0.7732959 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7093824777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559799924824E-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=1.06D-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=6.09D-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 -0.000236390 0.000000052 0.000119615 2 6 -0.000238381 0.000000081 0.000121079 3 6 -0.000226425 -0.000000185 0.000110773 4 6 -0.000185344 -0.000000557 0.000081417 5 6 -0.000189082 0.000000409 0.000084204 6 6 -0.000224521 0.000000331 0.000109652 7 1 -0.000021395 -0.000000051 0.000010882 8 1 -0.000021868 0.000000098 0.000011150 9 1 -0.000020080 0.000000165 0.000010078 10 1 -0.000012591 0.000000618 0.000009069 11 1 -0.000013687 -0.000000078 0.000008793 12 1 -0.000019682 -0.000000104 0.000009812 13 1 -0.000015299 -0.000000206 0.000003825 14 1 -0.000014554 -0.000000123 0.000002705 15 6 0.000318523 -0.000000303 -0.000171186 16 6 0.000318180 0.000000050 -0.000170978 17 6 0.000136620 -0.000000038 -0.000040411 18 1 0.000032950 0.000001137 -0.000016640 19 1 0.000032873 -0.000001134 -0.000016617 20 1 0.000004230 0.000000018 0.000008023 21 1 0.000004518 -0.000000029 -0.000015334 22 8 0.000296086 0.000004448 -0.000135139 23 8 0.000295321 -0.000004599 -0.000134772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318523 RMS 0.000111026 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007289241 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.57140 # 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 -0.852696 0.731152 1.545209 2 6 0 -0.853046 -0.730725 1.545723 3 6 0 -1.529607 -1.420925 0.615870 4 6 0 -2.334743 -0.771676 -0.470141 5 6 0 -2.335707 0.771388 -0.469694 6 6 0 -1.529403 1.421021 0.615216 7 1 0 -0.277438 1.225886 2.324610 8 1 0 -0.278445 -1.225183 2.325785 9 1 0 -1.532463 -2.509574 0.598404 10 1 0 -1.964460 -1.136778 -1.450659 11 1 0 -1.967867 1.137481 -1.450745 12 1 0 -1.531759 2.509659 0.596994 13 1 0 -3.383056 1.133571 -0.390961 14 1 0 -3.381791 -1.135175 -0.393732 15 6 0 1.147616 -0.673098 -1.380390 16 6 0 1.147318 0.672345 -1.380735 17 6 0 2.489589 0.000362 0.347180 18 1 0 0.685134 -1.450320 -1.947067 19 1 0 0.684445 1.449066 -1.947779 20 1 0 3.583053 0.000573 0.261777 21 1 0 2.073239 0.000539 1.363544 22 8 0 1.974519 -1.166812 -0.359436 23 8 0 1.974025 1.166945 -0.360053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461876 0.000000 3 C 2.439941 1.341171 0.000000 4 C 2.918320 2.502161 1.499729 0.000000 5 C 2.502154 2.918310 2.575749 1.543064 0.000000 6 C 1.341171 2.439941 2.841947 2.575751 1.499727 7 H 1.087727 2.183189 3.390181 4.004172 3.500168 8 H 2.183187 1.087727 2.127799 3.500176 4.004164 9 H 3.443955 2.126811 1.088792 2.192198 3.542703 10 H 3.701405 3.221556 2.130816 1.109876 2.177432 11 H 3.222491 3.702950 3.317892 2.177398 1.109860 12 H 2.126811 3.443955 3.930630 3.542699 2.192200 13 H 3.211451 3.691517 3.312768 2.176050 1.110997 14 H 3.693100 3.212416 2.128740 1.110981 2.176016 15 C 3.812125 3.545153 3.422254 3.600708 3.879361 16 C 3.544667 3.812377 3.941337 3.878031 3.601565 17 C 3.624941 3.625493 4.271556 4.953608 4.954316 18 H 4.395421 3.883735 3.387416 3.429508 4.030396 19 H 3.883191 4.395444 4.439727 4.028723 3.430058 20 H 4.675127 4.675713 5.318396 6.012685 6.013396 21 H 3.021240 3.021768 3.944626 4.836220 4.836711 22 O 3.901677 3.437285 3.646189 4.328756 4.727242 23 O 3.436610 3.901982 4.463736 4.726082 4.329235 6 7 8 9 10 6 C 0.000000 7 H 2.127797 0.000000 8 H 3.390182 2.451069 0.000000 9 H 3.930632 4.302155 2.491198 0.000000 10 H 3.316542 4.762444 4.136664 2.503966 0.000000 11 H 2.130925 4.137471 4.764294 4.205900 2.274261 12 H 1.088792 2.491194 4.302157 5.019233 4.204356 13 H 2.128626 4.126465 4.752161 4.204288 2.879211 14 H 3.314130 4.754051 4.127303 2.508649 1.768028 15 C 3.941346 4.400448 4.009261 3.804088 3.147214 16 C 3.421867 4.008231 4.401329 4.606823 3.600136 17 C 4.271114 3.615049 3.616469 4.747609 4.935976 18 H 4.440053 5.131846 4.385936 3.538244 2.713868 19 H 3.386865 4.385013 5.132457 5.202745 3.735026 20 H 5.317875 4.545334 4.546842 5.708122 5.916156 21 H 3.944210 2.819717 2.821120 4.459506 5.051360 22 O 4.463663 4.242690 3.505662 3.875485 4.087447 23 O 3.645505 3.504279 4.243774 5.170192 4.691292 11 12 13 14 15 11 H 0.000000 12 H 2.503257 0.000000 13 H 1.768025 2.509377 0.000000 14 H 2.877746 4.205826 2.268748 0.000000 15 C 3.604079 4.606413 4.976947 4.658598 0.000000 16 C 3.150497 3.803234 4.660114 4.975352 1.345443 17 C 4.939078 4.746601 6.026356 6.025902 2.288872 18 H 3.739180 5.202719 5.064397 4.364865 1.067280 19 H 2.716411 3.537271 4.366667 5.062375 2.245004 20 H 5.919291 5.706942 7.087766 7.087219 3.013619 21 H 5.054048 4.458620 5.842363 5.842535 2.973170 22 O 4.695011 5.169640 5.830639 5.356513 1.403519 23 O 4.090109 3.874189 5.357274 5.829722 2.260486 16 17 18 19 20 16 C 0.000000 17 C 2.288873 0.000000 18 H 2.245006 3.259463 0.000000 19 H 1.067281 3.259467 2.899387 0.000000 20 H 3.013623 1.096794 3.921991 3.922015 0.000000 21 H 2.973166 1.098337 3.871947 3.871930 1.869072 22 O 2.260488 1.458388 2.064815 3.321136 2.082325 23 O 1.403518 1.458390 3.321134 2.064820 2.082323 21 22 23 21 H 0.000000 22 O 2.083534 0.000000 23 O 2.083539 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): 1.7463624 0.7922479 0.7671116 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2081020760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000362 0.000000 0.000171 Rot= 1.000000 -0.000001 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560437952522E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=6.22D-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 -0.000199234 0.000000101 0.000100199 2 6 -0.000201905 0.000000071 0.000102173 3 6 -0.000191839 -0.000000141 0.000093355 4 6 -0.000157573 -0.000000557 0.000069001 5 6 -0.000162651 0.000000303 0.000072774 6 6 -0.000189288 0.000000330 0.000091871 7 1 -0.000017891 -0.000000010 0.000009006 8 1 -0.000018535 0.000000079 0.000009359 9 1 -0.000016988 0.000000158 0.000008482 10 1 -0.000010870 0.000000663 0.000007805 11 1 -0.000012345 0.000000075 0.000007395 12 1 -0.000016451 -0.000000077 0.000008123 13 1 -0.000013230 -0.000000281 0.000003793 14 1 -0.000012184 -0.000000158 0.000002276 15 6 0.000272134 -0.000000339 -0.000144645 16 6 0.000271706 0.000000046 -0.000144362 17 6 0.000115667 -0.000000063 -0.000035225 18 1 0.000028516 0.000001187 -0.000013765 19 1 0.000028419 -0.000001171 -0.000013740 20 1 0.000002739 0.000000021 0.000006506 21 1 0.000004472 -0.000000038 -0.000013737 22 8 0.000249140 0.000004292 -0.000113556 23 8 0.000248191 -0.000004489 -0.000113088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272134 RMS 0.000094043 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 = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008187874 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.82927 # 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 -0.862607 0.731155 1.550132 2 6 0 -0.863132 -0.730715 1.550776 3 6 0 -1.539187 -1.420915 0.620564 4 6 0 -2.342653 -0.771670 -0.466666 5 6 0 -2.343952 0.771390 -0.465974 6 6 0 -1.538828 1.421022 0.619793 7 1 0 -0.287966 1.225831 2.330020 8 1 0 -0.289431 -1.225111 2.331534 9 1 0 -1.542602 -2.509572 0.603485 10 1 0 -1.970235 -1.136458 -1.446529 11 1 0 -1.974908 1.137630 -1.446546 12 1 0 -1.541494 2.509666 0.601773 13 1 0 -3.391425 1.133416 -0.388406 14 1 0 -3.389722 -1.135477 -0.392359 15 6 0 1.161102 -0.673110 -1.387853 16 6 0 1.160777 0.672340 -1.388181 17 6 0 2.495497 0.000358 0.345560 18 1 0 0.701047 -1.450302 -1.956571 19 1 0 0.700284 1.449026 -1.957238 20 1 0 3.589361 0.000593 0.265554 21 1 0 2.074050 0.000515 1.359846 22 8 0 1.983903 -1.166811 -0.363620 23 8 0 1.983367 1.166936 -0.364212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461870 0.000000 3 C 2.439931 1.341164 0.000000 4 C 2.918303 2.502145 1.499715 0.000000 5 C 2.502136 2.918292 2.575735 1.543060 0.000000 6 C 1.341164 2.439931 2.841937 2.575737 1.499712 7 H 1.087723 2.183142 3.390141 4.004148 3.500169 8 H 2.183139 1.087724 2.127827 3.500179 4.004138 9 H 3.443958 2.126822 1.088796 2.192170 3.542685 10 H 3.700648 3.220891 2.130631 1.109908 2.177392 11 H 3.222191 3.702796 3.317974 2.177344 1.109886 12 H 2.126822 3.443958 3.930626 3.542679 2.192174 13 H 3.211645 3.691568 3.312615 2.176098 1.110981 14 H 3.693765 3.212984 2.128842 1.110960 2.176050 15 C 3.833943 3.568807 3.447392 3.624168 3.901519 16 C 3.568084 3.834349 3.963152 3.899791 3.625383 17 C 3.641693 3.642445 4.286528 4.966229 4.967227 18 H 4.415963 3.907165 3.414840 3.456076 4.053371 19 H 3.906355 4.416072 4.460588 4.051265 3.456939 20 H 4.690830 4.691620 5.333734 6.026717 6.027725 21 H 3.032161 3.032851 3.952528 4.841454 4.842170 22 O 3.920120 3.458424 3.666789 4.345784 4.743145 23 O 3.457483 3.920563 4.480529 4.741638 4.346551 6 7 8 9 10 6 C 0.000000 7 H 2.127823 0.000000 8 H 3.390143 2.450942 0.000000 9 H 3.930630 4.302124 2.491271 0.000000 10 H 3.316097 4.761592 4.136027 2.504171 0.000000 11 H 2.130783 4.137150 4.764165 4.206138 2.274093 12 H 1.088796 2.491266 4.302126 5.019238 4.203995 13 H 2.128684 4.126723 4.752167 4.203970 2.879537 14 H 3.314505 4.754789 4.127885 2.508326 1.768111 15 C 3.963036 4.419090 4.030210 3.827275 3.165976 16 C 3.446789 4.028675 4.420373 4.625965 3.616405 17 C 4.285939 3.631464 3.633414 4.761567 4.944360 18 H 4.460851 5.149242 4.406767 3.565095 2.737588 19 H 3.414014 4.405341 5.150155 5.220952 3.751962 20 H 5.333051 4.560361 4.562417 5.722951 5.927328 21 H 3.952013 2.832270 2.834145 4.466855 5.052196 22 O 4.480359 4.259321 3.526372 3.895450 4.099856 23 O 3.665881 3.524388 4.260815 5.185133 4.701914 11 12 13 14 15 11 H 0.000000 12 H 2.503186 0.000000 13 H 1.768107 2.509335 0.000000 14 H 2.877503 4.206104 2.268897 0.000000 15 C 3.621710 4.625224 4.998794 4.681324 0.000000 16 C 3.170555 3.825957 4.683448 4.996689 1.345450 17 C 4.948692 4.760207 6.039734 6.039077 2.288862 18 H 3.757426 5.220676 5.087541 4.390930 1.067295 19 H 2.741245 3.563574 4.393509 5.084943 2.244997 20 H 5.931714 5.721378 7.102276 7.101486 3.013979 21 H 5.055979 4.465722 5.849040 5.849231 2.972725 22 O 4.706948 5.184292 5.846863 5.373793 1.403494 23 O 4.103687 3.893674 5.374951 5.845680 2.260471 16 17 18 19 20 16 C 0.000000 17 C 2.288863 0.000000 18 H 2.245000 3.259489 0.000000 19 H 1.067296 3.259494 2.899328 0.000000 20 H 3.013985 1.096786 3.922409 3.922439 0.000000 21 H 2.972721 1.098360 3.871515 3.871493 1.869129 22 O 2.260473 1.458407 2.064843 3.321129 2.082352 23 O 1.403492 1.458409 3.321127 2.064850 2.082349 21 22 23 21 H 0.000000 22 O 2.083534 0.000000 23 O 2.083540 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): 1.7438003 0.7851800 0.7609730 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7106393834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000361 0.000000 0.000169 Rot= 1.000000 -0.000001 0.000029 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560976272815E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=1.31D-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 -0.000165310 0.000000146 0.000082463 2 6 -0.000169127 0.000000093 0.000085273 3 6 -0.000161181 -0.000000110 0.000078051 4 6 -0.000132298 -0.000000583 0.000057645 5 6 -0.000139589 0.000000142 0.000063053 6 6 -0.000157547 0.000000354 0.000075957 7 1 -0.000014640 0.000000032 0.000007277 8 1 -0.000015564 0.000000071 0.000007777 9 1 -0.000014297 0.000000168 0.000007116 10 1 -0.000009170 0.000000790 0.000006740 11 1 -0.000011278 0.000000278 0.000006111 12 1 -0.000013530 -0.000000040 0.000006606 13 1 -0.000011497 -0.000000393 0.000003913 14 1 -0.000009950 -0.000000226 0.000001744 15 6 0.000230931 -0.000000389 -0.000121149 16 6 0.000230374 0.000000030 -0.000120763 17 6 0.000095908 -0.000000097 -0.000029899 18 1 0.000024615 0.000001266 -0.000011190 19 1 0.000024494 -0.000001230 -0.000011167 20 1 0.000001209 0.000000020 0.000005357 21 1 0.000004233 -0.000000049 -0.000012423 22 8 0.000207235 0.000004232 -0.000094574 23 8 0.000205980 -0.000004506 -0.000093919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230931 RMS 0.000078863 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009493362 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.08715 # 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 -0.872358 0.731163 1.554922 2 6 0 -0.873194 -0.730700 1.555797 3 6 0 -1.548787 -1.420902 0.625258 4 6 0 -2.350536 -0.771661 -0.463224 5 6 0 -2.352437 0.771393 -0.462092 6 6 0 -1.548157 1.421026 0.624280 7 1 0 -0.298146 1.225785 2.335156 8 1 0 -0.300428 -1.225036 2.337273 9 1 0 -1.552817 -2.509567 0.608609 10 1 0 -1.975787 -1.135961 -1.442416 11 1 0 -1.982723 1.137968 -1.442312 12 1 0 -1.550992 2.509674 0.606357 13 1 0 -3.400064 1.133073 -0.385156 14 1 0 -3.397575 -1.135953 -0.391223 15 6 0 1.174711 -0.673126 -1.395374 16 6 0 1.174341 0.672331 -1.395673 17 6 0 2.501330 0.000352 0.343983 18 1 0 0.717198 -1.450293 -1.966201 19 1 0 0.716312 1.448983 -1.966790 20 1 0 3.595568 0.000622 0.269351 21 1 0 2.074832 0.000475 1.356179 22 8 0 1.993223 -1.166816 -0.367739 23 8 0 1.992619 1.166924 -0.368290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461864 0.000000 3 C 2.439921 1.341159 0.000000 4 C 2.918288 2.502132 1.499703 0.000000 5 C 2.502119 2.918274 2.575722 1.543056 0.000000 6 C 1.341159 2.439922 2.841928 2.575724 1.499698 7 H 1.087720 2.183097 3.390104 4.004126 3.500169 8 H 2.183093 1.087720 2.127853 3.500183 4.004113 9 H 3.443961 2.126834 1.088800 2.192145 3.542668 10 H 3.699696 3.220129 2.130446 1.109941 2.177361 11 H 3.222082 3.702922 3.318277 2.177288 1.109908 12 H 2.126833 3.443961 3.930622 3.542660 2.192149 13 H 3.211656 3.691344 3.312243 2.176147 1.110970 14 H 3.694635 3.213661 2.128954 1.110938 2.176076 15 C 3.855745 3.592580 3.472688 3.647737 3.924083 16 C 3.591441 3.856431 3.985123 3.921649 3.649596 17 C 3.658174 3.659282 4.301456 4.978775 4.980294 18 H 4.436637 3.930856 3.442559 3.482883 4.076873 19 H 3.929579 4.436909 4.481699 4.074007 3.484317 20 H 4.706245 4.707398 5.348998 6.040633 6.042173 21 H 3.042916 3.043899 3.960451 4.846680 4.847798 22 O 3.938339 3.479444 3.687335 4.362742 4.759236 23 O 3.478035 3.939032 4.497281 4.757113 4.364030 6 7 8 9 10 6 C 0.000000 7 H 2.127849 0.000000 8 H 3.390106 2.450823 0.000000 9 H 3.930627 4.302095 2.491341 0.000000 10 H 3.315461 4.760501 4.135314 2.504477 0.000000 11 H 2.130674 4.137001 4.764365 4.206615 2.273940 12 H 1.088800 2.491333 4.302098 5.019242 4.203401 13 H 2.128718 4.126813 4.751847 4.203418 2.880084 14 H 3.315077 4.755776 4.128553 2.507910 1.768188 15 C 3.984782 4.437569 4.051332 3.850698 3.184661 16 C 3.471707 4.048902 4.439575 4.645321 3.632548 17 C 4.300608 3.647400 3.650292 4.775545 4.952475 18 H 4.481841 5.166622 4.427888 3.592308 2.761399 19 H 3.441256 4.425571 5.168085 5.239441 3.768859 20 H 5.348029 4.574885 4.577916 5.737771 5.938178 21 H 3.959759 2.844435 2.847154 4.474261 5.052834 22 O 4.496932 4.275576 3.547016 3.915436 4.112046 23 O 3.686036 3.543965 4.277805 5.200100 4.712247 11 12 13 14 15 11 H 0.000000 12 H 2.503001 0.000000 13 H 1.768179 2.509421 0.000000 14 H 2.877032 4.206618 2.269036 0.000000 15 C 3.640283 4.643985 5.021102 4.704076 0.000000 16 C 3.191559 3.848557 4.707293 5.018090 1.345457 17 C 4.959008 4.773558 6.053194 6.052173 2.288854 18 H 3.776656 5.238709 5.111295 4.417094 1.067310 19 H 2.767056 3.589821 4.421076 5.107678 2.244993 20 H 5.944803 5.735502 7.116860 7.115631 3.014265 21 H 5.058577 4.472685 5.855725 5.855948 2.972372 22 O 4.719628 5.198740 5.863220 5.390938 1.403469 23 O 4.117974 3.912812 5.392816 5.861567 2.260456 16 17 18 19 20 16 C 0.000000 17 C 2.288856 0.000000 18 H 2.244997 3.259517 0.000000 19 H 1.067312 3.259524 2.899276 0.000000 20 H 3.014272 1.096779 3.922736 3.922779 0.000000 21 H 2.972366 1.098381 3.871189 3.871159 1.869179 22 O 2.260459 1.458424 2.064868 3.321125 2.082379 23 O 1.403467 1.458427 3.321121 2.064878 2.082376 21 22 23 21 H 0.000000 22 O 2.083535 0.000000 23 O 2.083544 2.333740 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7413095 0.7782016 0.7548863 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2173919199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000360 0.000000 0.000167 Rot= 1.000000 -0.000002 0.000027 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561425730835E-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=1.10D-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=2.86D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 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 -0.000134253 0.000000186 0.000066166 2 6 -0.000140130 0.000000165 0.000070519 3 6 -0.000134414 -0.000000062 0.000064800 4 6 -0.000108831 -0.000000659 0.000046850 5 6 -0.000120125 -0.000000104 0.000055198 6 6 -0.000128829 0.000000420 0.000061611 7 1 -0.000011577 0.000000074 0.000005660 8 1 -0.000013007 0.000000089 0.000006421 9 1 -0.000012024 0.000000200 0.000005992 10 1 -0.000007382 0.000001091 0.000005977 11 1 -0.000010625 0.000000566 0.000004954 12 1 -0.000010848 -0.000000004 0.000005209 13 1 -0.000010099 -0.000000611 0.000004312 14 1 -0.000007659 -0.000000336 0.000000962 15 6 0.000194595 -0.000000469 -0.000100439 16 6 0.000193810 -0.000000005 -0.000099853 17 6 0.000077403 -0.000000171 -0.000024638 18 1 0.000021236 0.000001391 -0.000008869 19 1 0.000021066 -0.000001311 -0.000008851 20 1 -0.000000387 0.000000026 0.000004504 21 1 0.000003870 -0.000000074 -0.000011411 22 8 0.000169991 0.000004279 -0.000078014 23 8 0.000168219 -0.000004682 -0.000077060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194595 RMS 0.000065371 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 = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011459482 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 11.34502 # 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 -0.881808 0.731183 1.559482 2 6 0 -0.883255 -0.730675 1.560812 3 6 0 -1.558459 -1.420882 0.630002 4 6 0 -2.358255 -0.771649 -0.459907 5 6 0 -2.361345 0.771399 -0.457908 6 6 0 -1.557297 1.421036 0.628615 7 1 0 -0.307674 1.225757 2.339798 8 1 0 -0.311562 -1.224951 2.343107 9 1 0 -1.563280 -2.509556 0.613913 10 1 0 -1.980568 -1.135063 -1.438342 11 1 0 -1.991975 1.138714 -1.437998 12 1 0 -1.560047 2.509686 0.610597 13 1 0 -3.409201 1.132320 -0.380586 14 1 0 -3.405155 -1.136825 -0.390825 15 6 0 1.188485 -0.673150 -1.402993 16 6 0 1.188034 0.672314 -1.403237 17 6 0 2.506997 0.000337 0.342509 18 1 0 0.733684 -1.450296 -1.976039 19 1 0 0.732576 1.448934 -1.976480 20 1 0 3.601587 0.000671 0.273319 21 1 0 2.075407 0.000399 1.352564 22 8 0 2.002463 -1.166828 -0.371789 23 8 0 2.001737 1.166906 -0.372260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461859 0.000000 3 C 2.439913 1.341154 0.000000 4 C 2.918276 2.502121 1.499692 0.000000 5 C 2.502101 2.918254 2.575708 1.543053 0.000000 6 C 1.341154 2.439914 2.841918 2.575710 1.499685 7 H 1.087716 2.183057 3.390069 4.004106 3.500167 8 H 2.183051 1.087717 2.127879 3.500189 4.004087 9 H 3.443965 2.126845 1.088804 2.192121 3.542651 10 H 3.698257 3.219092 2.130238 1.109979 2.177348 11 H 3.222335 3.703611 3.319050 2.177226 1.109923 12 H 2.126844 3.443965 3.930616 3.542637 2.192128 13 H 3.211307 3.690553 3.311400 2.176207 1.110966 14 H 3.696002 3.214627 2.129099 1.110912 2.176088 15 C 3.877438 3.616566 3.498267 3.671305 3.947303 16 C 3.614612 3.878685 4.007337 3.943484 3.674446 17 C 3.674120 3.675928 4.316300 4.991043 4.993591 18 H 4.457418 3.954954 3.470769 3.509887 4.101202 19 H 3.952775 4.458030 4.503157 4.096854 3.512471 20 H 4.721091 4.722956 5.364151 6.054240 6.056837 21 H 3.053193 3.054753 3.968264 4.851646 4.853558 22 O 3.956169 3.500363 3.707869 4.379473 4.775663 23 O 3.498045 3.957368 4.513998 4.772338 4.381809 6 7 8 9 10 6 C 0.000000 7 H 2.127872 0.000000 8 H 3.390072 2.450714 0.000000 9 H 3.930624 4.302068 2.491409 0.000000 10 H 3.314380 4.758823 4.134371 2.505017 0.000000 11 H 2.130620 4.137172 4.765235 4.207612 2.273806 12 H 1.088803 2.491395 4.302072 5.019245 4.202284 13 H 2.128707 4.126584 4.750853 4.202346 2.881123 14 H 3.316096 4.757361 4.129464 2.507268 1.768261 15 C 4.006540 4.455651 4.072823 3.874597 3.202735 16 C 3.496548 4.068630 4.459091 4.665074 3.647997 17 C 4.314942 3.662402 3.667152 4.789611 4.959718 18 H 4.503040 5.183834 4.449533 3.620211 2.784897 19 H 3.468546 4.445467 5.186397 5.258396 3.785205 20 H 5.362626 4.588409 4.593355 5.752660 5.948120 21 H 3.967222 2.855733 2.860119 4.481688 5.052659 22 O 4.513284 4.291142 3.567738 3.935613 4.123478 23 O 3.705814 3.562598 4.294829 5.215195 4.721689 11 12 13 14 15 11 H 0.000000 12 H 2.502572 0.000000 13 H 1.768244 2.509772 0.000000 14 H 2.876061 4.207650 2.269171 0.000000 15 C 3.660520 4.662555 5.044180 4.726628 0.000000 16 C 3.214218 3.870841 4.732018 5.039380 1.345464 17 C 4.970599 4.786392 6.066766 6.065019 2.288850 18 H 3.797589 5.256743 5.136036 4.443103 1.067325 19 H 2.794526 3.615837 4.449880 5.130426 2.244990 20 H 5.959169 5.749033 7.131576 7.129476 3.014484 21 H 5.062272 4.479237 5.862251 5.862529 2.972102 22 O 4.733694 5.212802 5.879818 5.407735 1.403444 23 O 4.133562 3.931332 5.411055 5.877245 2.260441 16 17 18 19 20 16 C 0.000000 17 C 2.288852 0.000000 18 H 2.244996 3.259546 0.000000 19 H 1.067328 3.259557 2.899230 0.000000 20 H 3.014495 1.096775 3.922981 3.923046 0.000000 21 H 2.972093 1.098399 3.870960 3.870915 1.869223 22 O 2.260446 1.458441 2.064890 3.321122 2.082406 23 O 1.403441 1.458446 3.321116 2.064905 2.082402 21 22 23 21 H 0.000000 22 O 2.083538 0.000000 23 O 2.083551 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): 1.7388894 0.7713242 0.7488635 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7292094868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000360 0.000001 0.000166 Rot= 1.000000 -0.000003 0.000025 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561796640404E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=1.40D-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=5.89D-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=2.32D-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 -0.000105365 0.000000202 0.000050878 2 6 -0.000115338 0.000000375 0.000058280 3 6 -0.000111919 0.000000029 0.000053675 4 6 -0.000085966 -0.000000838 0.000035538 5 6 -0.000105228 -0.000000535 0.000049752 6 6 -0.000102480 0.000000529 0.000048246 7 1 -0.000008587 0.000000101 0.000004036 8 1 -0.000011011 0.000000172 0.000005341 9 1 -0.000010263 0.000000324 0.000005165 10 1 -0.000005298 0.000001864 0.000005919 11 1 -0.000010827 0.000000950 0.000004173 12 1 -0.000008270 0.000000016 0.000003831 13 1 -0.000008877 -0.000001177 0.000005279 14 1 -0.000004715 -0.000000438 -0.000000417 15 6 0.000162890 -0.000000604 -0.000082283 16 6 0.000161718 -0.000000081 -0.000081339 17 6 0.000060161 -0.000000315 -0.000019618 18 1 0.000018371 0.000001595 -0.000006742 19 1 0.000018119 -0.000001412 -0.000006752 20 1 -0.000002099 0.000000028 0.000003885 21 1 0.000003453 -0.000000119 -0.000010747 22 8 0.000137153 0.000004428 -0.000063817 23 8 0.000134378 -0.000005095 -0.000062283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162890 RMS 0.000053496 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 = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014630534 at pt 385 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 11.60287 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001299 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 -0.05003 -11.60287 2 -0.04999 -11.34502 3 -0.04994 -11.08715 4 -0.04989 -10.82927 5 -0.04983 -10.57140 6 -0.04975 -10.31352 7 -0.04966 -10.05564 8 -0.04956 -9.79776 9 -0.04945 -9.53989 10 -0.04931 -9.28201 11 -0.04916 -9.02414 12 -0.04899 -8.76626 13 -0.04880 -8.50839 14 -0.04858 -8.25052 15 -0.04833 -7.99265 16 -0.04806 -7.73478 17 -0.04775 -7.47691 18 -0.04741 -7.21905 19 -0.04703 -6.96119 20 -0.04661 -6.70334 21 -0.04614 -6.44549 22 -0.04562 -6.18766 23 -0.04505 -5.92983 24 -0.04440 -5.67200 25 -0.04368 -5.41418 26 -0.04288 -5.15636 27 -0.04198 -4.89853 28 -0.04098 -4.64071 29 -0.03986 -4.38287 30 -0.03860 -4.12503 31 -0.03720 -3.86719 32 -0.03565 -3.60934 33 -0.03392 -3.35149 34 -0.03201 -3.09364 35 -0.02991 -2.83579 36 -0.02760 -2.57795 37 -0.02508 -2.32011 38 -0.02234 -2.06227 39 -0.01940 -1.80445 40 -0.01627 -1.54664 41 -0.01298 -1.28884 42 -0.00962 -1.03105 43 -0.00631 -0.77328 44 -0.00328 -0.51552 45 -0.00096 -0.25777 46 0.00000 0.00000 47 -0.00121 0.25787 48 -0.00504 0.51569 49 -0.01116 0.77351 50 -0.01888 1.03133 51 -0.02757 1.28915 52 -0.03680 1.54697 53 -0.04625 1.80480 54 -0.05569 2.06263 55 -0.06489 2.32046 56 -0.07367 2.57830 57 -0.08182 2.83613 58 -0.08913 3.09395 59 -0.09538 3.35173 60 -0.10035 3.60938 61 -0.10388 3.86657 62 -0.10600 4.12180 63 -0.10712 4.37497 64 -0.10766 4.63002 65 -0.10785 4.87041 66 -0.10790 5.12158 -------------------------------------------------------------------------- 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 -0.881808 0.731183 1.559482 2 6 0 -0.883255 -0.730675 1.560812 3 6 0 -1.558459 -1.420882 0.630002 4 6 0 -2.358255 -0.771649 -0.459907 5 6 0 -2.361345 0.771399 -0.457908 6 6 0 -1.557297 1.421036 0.628615 7 1 0 -0.307674 1.225757 2.339798 8 1 0 -0.311562 -1.224951 2.343107 9 1 0 -1.563280 -2.509556 0.613913 10 1 0 -1.980568 -1.135063 -1.438342 11 1 0 -1.991975 1.138714 -1.437998 12 1 0 -1.560047 2.509686 0.610597 13 1 0 -3.409201 1.132320 -0.380586 14 1 0 -3.405155 -1.136825 -0.390825 15 6 0 1.188485 -0.673150 -1.402993 16 6 0 1.188034 0.672314 -1.403237 17 6 0 2.506997 0.000337 0.342509 18 1 0 0.733684 -1.450296 -1.976039 19 1 0 0.732576 1.448934 -1.976480 20 1 0 3.601587 0.000671 0.273319 21 1 0 2.075407 0.000399 1.352564 22 8 0 2.002463 -1.166828 -0.371789 23 8 0 2.001737 1.166906 -0.372260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461859 0.000000 3 C 2.439913 1.341154 0.000000 4 C 2.918276 2.502121 1.499692 0.000000 5 C 2.502101 2.918254 2.575708 1.543053 0.000000 6 C 1.341154 2.439914 2.841918 2.575710 1.499685 7 H 1.087716 2.183057 3.390069 4.004106 3.500167 8 H 2.183051 1.087717 2.127879 3.500189 4.004087 9 H 3.443965 2.126845 1.088804 2.192121 3.542651 10 H 3.698257 3.219092 2.130238 1.109979 2.177348 11 H 3.222335 3.703611 3.319050 2.177226 1.109923 12 H 2.126844 3.443965 3.930616 3.542637 2.192128 13 H 3.211307 3.690553 3.311400 2.176207 1.110966 14 H 3.696002 3.214627 2.129099 1.110912 2.176088 15 C 3.877438 3.616566 3.498267 3.671305 3.947303 16 C 3.614612 3.878685 4.007337 3.943484 3.674446 17 C 3.674120 3.675928 4.316300 4.991043 4.993591 18 H 4.457418 3.954954 3.470769 3.509887 4.101202 19 H 3.952775 4.458030 4.503157 4.096854 3.512471 20 H 4.721091 4.722956 5.364151 6.054240 6.056837 21 H 3.053193 3.054753 3.968264 4.851646 4.853558 22 O 3.956169 3.500363 3.707869 4.379473 4.775663 23 O 3.498045 3.957368 4.513998 4.772338 4.381809 6 7 8 9 10 6 C 0.000000 7 H 2.127872 0.000000 8 H 3.390072 2.450714 0.000000 9 H 3.930624 4.302068 2.491409 0.000000 10 H 3.314380 4.758823 4.134371 2.505017 0.000000 11 H 2.130620 4.137172 4.765235 4.207612 2.273806 12 H 1.088803 2.491395 4.302072 5.019245 4.202284 13 H 2.128707 4.126584 4.750853 4.202346 2.881123 14 H 3.316096 4.757361 4.129464 2.507268 1.768261 15 C 4.006540 4.455651 4.072823 3.874597 3.202735 16 C 3.496548 4.068630 4.459091 4.665074 3.647997 17 C 4.314942 3.662402 3.667152 4.789611 4.959718 18 H 4.503040 5.183834 4.449533 3.620211 2.784897 19 H 3.468546 4.445467 5.186397 5.258396 3.785205 20 H 5.362626 4.588409 4.593355 5.752660 5.948120 21 H 3.967222 2.855733 2.860119 4.481688 5.052659 22 O 4.513284 4.291142 3.567738 3.935613 4.123478 23 O 3.705814 3.562598 4.294829 5.215195 4.721689 11 12 13 14 15 11 H 0.000000 12 H 2.502572 0.000000 13 H 1.768244 2.509772 0.000000 14 H 2.876061 4.207650 2.269171 0.000000 15 C 3.660520 4.662555 5.044180 4.726628 0.000000 16 C 3.214218 3.870841 4.732018 5.039380 1.345464 17 C 4.970599 4.786392 6.066766 6.065019 2.288850 18 H 3.797589 5.256743 5.136036 4.443103 1.067325 19 H 2.794526 3.615837 4.449880 5.130426 2.244990 20 H 5.959169 5.749033 7.131576 7.129476 3.014484 21 H 5.062272 4.479237 5.862251 5.862529 2.972102 22 O 4.733694 5.212802 5.879818 5.407735 1.403444 23 O 4.133562 3.931332 5.411055 5.877245 2.260441 16 17 18 19 20 16 C 0.000000 17 C 2.288852 0.000000 18 H 2.244996 3.259546 0.000000 19 H 1.067328 3.259557 2.899230 0.000000 20 H 3.014495 1.096775 3.922981 3.923046 0.000000 21 H 2.972093 1.098399 3.870960 3.870915 1.869223 22 O 2.260446 1.458441 2.064890 3.321122 2.082406 23 O 1.403441 1.458446 3.321116 2.064905 2.082402 21 22 23 21 H 0.000000 22 O 2.083538 0.000000 23 O 2.083551 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): 1.7388894 0.7713242 0.7488635 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46286 -0.46275 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19427 Alpha virt. eigenvalues -- 0.20493 0.20647 0.21213 0.21675 0.21720 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17686 -1.07175 -1.06692 -0.97583 -0.95399 1 1 C 1S 0.01109 0.34784 -0.00277 -0.07708 0.40370 2 1PX 0.00227 -0.07045 -0.00040 -0.00206 0.00945 3 1PY -0.00207 -0.04420 -0.00192 0.01367 -0.07114 4 1PZ -0.00343 -0.09669 0.00131 -0.00296 0.01235 5 2 C 1S 0.01107 0.34784 0.00269 -0.07689 0.40378 6 1PX 0.00226 -0.07024 0.00040 -0.00213 0.00957 7 1PY 0.00208 0.04416 -0.00192 -0.01381 0.07109 8 1PZ -0.00343 -0.09686 -0.00129 -0.00299 0.01219 9 3 C 1S 0.00802 0.36478 0.00429 -0.01879 0.07206 10 1PX 0.00263 0.00159 0.00132 -0.01909 0.13434 11 1PY 0.00304 0.11731 -0.00002 -0.00815 0.03224 12 1PZ -0.00024 0.00281 -0.00043 -0.03183 0.18324 13 4 C 1S 0.00660 0.37397 0.00219 0.05280 -0.38710 14 1PX 0.00232 0.04791 0.00091 -0.00347 0.04722 15 1PY 0.00091 0.05370 -0.00134 0.00904 -0.07167 16 1PZ 0.00071 0.06490 0.00015 -0.01470 0.06325 17 5 C 1S 0.00657 0.37396 -0.00220 0.05249 -0.38718 18 1PX 0.00232 0.04830 -0.00092 -0.00352 0.04698 19 1PY -0.00092 -0.05368 -0.00134 -0.00920 0.07165 20 1PZ 0.00071 0.06464 -0.00017 -0.01472 0.06337 21 6 C 1S 0.00803 0.36478 -0.00435 -0.01916 0.07191 22 1PX 0.00264 0.00134 -0.00134 -0.01912 0.13460 23 1PY -0.00304 -0.11731 -0.00001 0.00814 -0.03217 24 1PZ -0.00023 0.00304 0.00042 -0.03179 0.18305 25 7 H 1S 0.00530 0.10446 -0.00171 -0.03552 0.17664 26 8 H 1S 0.00527 0.10446 0.00168 -0.03542 0.17668 27 9 H 1S 0.00271 0.11666 0.00225 -0.00406 0.01545 28 10 H 1S 0.00408 0.14412 0.00197 0.03250 -0.18340 29 11 H 1S 0.00403 0.14400 -0.00196 0.03224 -0.18366 30 12 H 1S 0.00271 0.11666 -0.00227 -0.00422 0.01538 31 13 H 1S 0.00199 0.14334 -0.00080 0.02339 -0.18351 32 14 H 1S 0.00200 0.14324 0.00080 0.02356 -0.18369 33 15 C 1S 0.30205 0.00784 0.15623 0.46107 0.07842 34 1PX 0.11218 -0.01233 0.09021 -0.03913 -0.00651 35 1PY 0.07663 0.00203 -0.11877 0.12810 0.02539 36 1PZ 0.14330 -0.00382 0.11457 -0.05395 -0.00838 37 16 C 1S 0.30206 0.00780 -0.15622 0.46105 0.07847 38 1PX 0.11224 -0.01233 -0.09013 -0.03903 -0.00653 39 1PY -0.07650 -0.00207 -0.11887 -0.12816 -0.02536 40 1PZ 0.14333 -0.00383 -0.11452 -0.05390 -0.00839 41 17 C 1S 0.32723 -0.00994 0.00001 -0.41512 -0.06455 42 1PX -0.11575 0.00001 0.00007 -0.01898 -0.00775 43 1PY -0.00007 -0.00001 -0.24489 0.00000 -0.00002 44 1PZ -0.15865 0.00868 0.00004 -0.02050 0.00563 45 18 H 1S 0.06511 0.00897 0.06387 0.19030 0.02875 46 19 H 1S 0.06510 0.00894 -0.06386 0.19028 0.02883 47 20 H 1S 0.09974 -0.00447 0.00000 -0.19052 -0.03226 48 21 H 1S 0.10179 0.00388 0.00000 -0.18798 -0.01637 49 22 O 1S 0.47985 -0.01979 0.62720 -0.14666 -0.03499 50 1PX -0.04683 -0.00367 -0.04450 -0.15839 -0.02929 51 1PY 0.21680 -0.00590 0.09021 -0.05717 -0.00859 52 1PZ -0.05248 0.00033 -0.05110 -0.21033 -0.03304 53 23 O 1S 0.47987 -0.01986 -0.62719 -0.14664 -0.03507 54 1PX -0.04671 -0.00367 0.04445 -0.15842 -0.02933 55 1PY -0.21686 0.00590 0.09025 0.05698 0.00858 56 1PZ -0.05239 0.00034 0.05106 -0.21035 -0.03306 6 7 8 9 10 O O O O O Eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 1 1 C 1S 0.26346 -0.00823 -0.05101 -0.28164 -0.21203 2 1PX -0.06409 0.01027 0.00241 -0.00179 -0.13932 3 1PY 0.17953 -0.00207 -0.03240 -0.17859 0.24009 4 1PZ -0.08829 0.00484 0.00041 -0.00098 -0.19129 5 2 C 1S -0.26339 -0.00841 0.05086 0.28164 -0.21205 6 1PX 0.06416 0.01025 -0.00256 0.00126 -0.13954 7 1PY 0.17958 0.00216 -0.03250 -0.17859 -0.24015 8 1PZ 0.08817 0.00485 -0.00043 0.00144 -0.19104 9 3 C 1S -0.46847 -0.01456 0.01583 0.03387 0.36167 10 1PX -0.01547 0.00007 0.02597 0.18582 -0.01144 11 1PY -0.00240 -0.00154 0.00273 0.01452 -0.14443 12 1PZ -0.02180 -0.00558 0.04370 0.25418 -0.01578 13 4 C 1S -0.23708 0.00266 -0.05153 -0.35240 -0.14035 14 1PX -0.04978 -0.00011 0.00110 0.02087 0.11400 15 1PY 0.14265 0.00204 0.02807 0.19320 -0.16553 16 1PZ -0.06722 -0.00825 0.00963 0.02946 0.15553 17 5 C 1S 0.23701 0.00250 0.05158 0.35241 -0.14036 18 1PX 0.04979 -0.00013 -0.00128 -0.02181 0.11411 19 1PY 0.14269 -0.00210 0.02807 0.19318 0.16558 20 1PZ 0.06718 -0.00819 -0.00944 -0.02885 0.15539 21 6 C 1S 0.46848 -0.01448 -0.01566 -0.03389 0.36167 22 1PX 0.01532 0.00014 -0.02613 -0.18666 -0.01124 23 1PY -0.00240 0.00154 0.00276 0.01441 0.14442 24 1PZ 0.02195 -0.00547 -0.04366 -0.25357 -0.01595 25 7 H 1S 0.11286 0.00240 -0.03067 -0.17394 -0.15867 26 8 H 1S -0.11284 0.00227 0.03057 0.17394 -0.15869 27 9 H 1S -0.21452 -0.00580 0.00438 0.00299 0.25140 28 10 H 1S -0.10922 0.00719 -0.03656 -0.20334 -0.08980 29 11 H 1S 0.10925 0.00702 0.03645 0.20339 -0.09000 30 12 H 1S 0.21452 -0.00576 -0.00427 -0.00300 0.25140 31 13 H 1S 0.10840 0.00057 0.02826 0.20238 -0.08870 32 14 H 1S -0.10850 0.00066 -0.02823 -0.20242 -0.08888 33 15 C 1S -0.00612 0.20705 -0.35287 0.05662 0.00135 34 1PX 0.00458 -0.10103 0.00763 0.00130 0.00065 35 1PY 0.00509 0.21830 0.25883 -0.04116 0.00590 36 1PZ 0.00105 -0.12495 0.01216 0.00059 -0.00284 37 16 C 1S 0.00653 0.20704 0.35292 -0.05638 0.00120 38 1PX -0.00458 -0.10089 -0.00778 -0.00112 0.00062 39 1PY 0.00498 -0.21842 0.25875 -0.04144 -0.00600 40 1PZ -0.00107 -0.12486 -0.01225 -0.00065 -0.00285 41 17 C 1S -0.00023 0.48699 0.00002 0.00007 0.01463 42 1PX -0.00002 0.07393 0.00010 0.00004 0.01317 43 1PY -0.00580 0.00005 -0.29338 0.04964 0.00007 44 1PZ 0.00000 0.10403 0.00005 -0.00006 -0.01250 45 18 H 1S -0.00833 0.07408 -0.27249 0.03985 -0.00097 46 19 H 1S 0.00847 0.07406 0.27247 -0.03991 -0.00105 47 20 H 1S -0.00011 0.25439 0.00001 0.00006 0.01472 48 21 H 1S -0.00009 0.25276 0.00000 -0.00003 -0.01193 49 22 O 1S 0.00942 -0.36202 0.13708 -0.02262 -0.00646 50 1PX 0.00436 0.09272 0.23857 -0.04216 0.00985 51 1PY 0.00205 0.17299 0.06413 -0.01061 0.00888 52 1PZ 0.00234 0.13020 0.31314 -0.05252 0.00168 53 23 O 1S -0.00954 -0.36201 -0.13715 0.02236 -0.00641 54 1PX -0.00455 0.09284 -0.23861 0.04224 0.00998 55 1PY 0.00211 -0.17289 0.06381 -0.01077 -0.00890 56 1PZ -0.00256 0.13028 -0.31317 0.05243 0.00185 11 12 13 14 15 O O O O O Eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58865 -0.57864 1 1 C 1S 0.00016 -0.01945 0.03682 -0.23642 0.00832 2 1PX 0.02912 -0.16603 0.09662 -0.11255 0.03464 3 1PY 0.02274 -0.15532 0.11182 -0.11178 0.00342 4 1PZ 0.02320 -0.19635 0.17449 -0.15698 -0.02040 5 2 C 1S 0.00049 -0.01951 0.03665 0.23655 0.00325 6 1PX 0.02911 -0.16546 0.09634 0.11518 0.03195 7 1PY -0.02293 0.15532 -0.11160 -0.11169 -0.00115 8 1PZ 0.02334 -0.19672 0.17483 0.15511 -0.02412 9 3 C 1S 0.00328 -0.02457 0.01279 -0.23946 0.00124 10 1PX 0.01250 -0.01766 -0.00373 0.05495 0.06040 11 1PY -0.04067 0.27822 -0.20986 0.20331 -0.00735 12 1PZ -0.00696 -0.00027 0.02901 0.07072 -0.03482 13 4 C 1S -0.00691 -0.00571 0.00700 0.18554 -0.00609 14 1PX 0.01187 0.08842 -0.10880 -0.11340 0.15346 15 1PY -0.02248 0.12484 -0.09077 -0.06270 -0.00259 16 1PZ -0.03657 0.14837 -0.10219 -0.17404 -0.12344 17 5 C 1S -0.00689 -0.00577 0.00695 -0.18562 -0.00203 18 1PX 0.01176 0.08863 -0.10885 0.12938 0.15032 19 1PY 0.02266 -0.12490 0.09056 -0.06256 0.00487 20 1PZ -0.03638 0.14835 -0.10214 0.16206 -0.12748 21 6 C 1S 0.00350 -0.02455 0.01275 0.23945 -0.00391 22 1PX 0.01233 -0.01804 -0.00320 -0.04917 0.06107 23 1PY 0.04086 -0.27826 0.20973 0.20334 0.00300 24 1PZ -0.00731 0.00031 0.02889 -0.07485 -0.03382 25 7 H 1S 0.02881 -0.20594 0.16170 -0.27055 0.00578 26 8 H 1S 0.02904 -0.20588 0.16170 0.27058 -0.00037 27 9 H 1S 0.02821 -0.19262 0.14249 -0.26272 0.00576 28 10 H 1S 0.03167 -0.09890 0.05865 0.18168 0.11242 29 11 H 1S 0.03147 -0.09974 0.05943 -0.17167 0.11593 30 12 H 1S 0.02848 -0.19266 0.14234 0.26277 0.00020 31 13 H 1S -0.00687 -0.08012 0.08755 -0.17705 -0.10394 32 14 H 1S -0.00676 -0.08092 0.08825 0.16717 -0.10754 33 15 C 1S 0.09837 0.01495 -0.00168 0.01343 0.00770 34 1PX -0.16838 0.07270 0.14105 -0.01791 -0.19984 35 1PY -0.28966 -0.01422 0.02542 -0.00844 0.20710 36 1PZ -0.20507 -0.11356 -0.10687 -0.01981 -0.21902 37 16 C 1S 0.09837 0.01494 -0.00168 -0.01415 0.00805 38 1PX -0.16856 0.07269 0.14107 0.01612 -0.20008 39 1PY 0.28948 0.01422 -0.02537 -0.01061 -0.20706 40 1PZ -0.20514 -0.11357 -0.10684 0.01853 -0.21939 41 17 C 1S 0.11940 0.01096 -0.01615 -0.00084 -0.14557 42 1PX 0.18273 0.31069 0.36726 -0.00053 -0.19129 43 1PY 0.00008 0.00005 0.00004 -0.02918 0.00022 44 1PZ 0.26843 -0.19363 -0.29368 -0.00244 -0.25716 45 18 H 1S 0.30057 0.03204 -0.01382 0.02565 0.03989 46 19 H 1S 0.30054 0.03202 -0.01384 -0.02583 0.04051 47 20 H 1S 0.17515 0.21537 0.24233 -0.00076 -0.20440 48 21 H 1S 0.18111 -0.19499 -0.27115 -0.00187 -0.19257 49 22 O 1S 0.18728 0.02837 -0.00171 -0.00595 0.15850 50 1PX 0.02033 0.20857 0.26243 0.01519 0.24209 51 1PY -0.32945 -0.03219 0.01858 0.00935 -0.01207 52 1PZ 0.03962 -0.12437 -0.18697 0.02715 0.33501 53 23 O 1S 0.18728 0.02838 -0.00171 0.00692 0.15834 54 1PX 0.02007 0.20858 0.26239 -0.01220 0.24240 55 1PY 0.32950 0.03227 -0.01848 0.00806 0.01214 56 1PZ 0.03944 -0.12442 -0.18699 -0.02446 0.33556 16 17 18 19 20 O O O O O Eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 1 1 C 1S -0.01841 0.00332 0.00630 -0.03079 -0.00774 2 1PX -0.00308 0.09668 0.12481 0.19032 0.01785 3 1PY -0.00810 -0.00214 -0.34444 0.02471 0.02510 4 1PZ -0.01195 -0.06901 0.17360 0.25710 0.00780 5 2 C 1S 0.01839 -0.00355 0.00630 0.03078 -0.00777 6 1PX 0.00285 0.09258 0.12567 -0.18945 0.01809 7 1PY -0.00814 0.00507 0.34451 0.02466 -0.02518 8 1PZ 0.01216 -0.07463 0.17291 -0.25766 0.00839 9 3 C 1S -0.01439 0.00386 0.02388 0.07356 0.00360 10 1PX -0.00660 0.14561 -0.24131 0.01305 0.00280 11 1PY 0.02153 0.00008 -0.03153 0.46262 0.00106 12 1PZ 0.00879 -0.10887 -0.33247 0.02575 -0.01093 13 4 C 1S 0.02133 -0.00225 -0.00181 0.04455 0.01082 14 1PX -0.02153 0.39270 0.16451 0.10507 0.03026 15 1PY -0.00813 0.00264 -0.28912 0.01143 0.03219 16 1PZ -0.00024 -0.28214 0.22116 0.15297 0.00618 17 5 C 1S -0.02123 0.00318 -0.00180 -0.04453 0.01083 18 1PX 0.02056 0.38817 0.16358 -0.10696 0.03088 19 1PY -0.00835 0.00142 0.28921 0.01137 -0.03214 20 1PZ 0.00085 -0.28854 0.22177 -0.15150 0.00614 21 6 C 1S 0.01438 -0.00327 0.02389 -0.07353 0.00377 22 1PX 0.00632 0.14614 -0.24273 -0.01244 0.00292 23 1PY 0.02152 -0.00565 0.03133 0.46261 -0.00192 24 1PZ -0.00859 -0.10816 -0.33143 -0.02651 -0.01102 25 7 H 1S -0.01847 0.00214 0.03217 0.20003 0.01740 26 8 H 1S 0.01851 -0.00680 0.03221 -0.20000 0.01777 27 9 H 1S -0.02322 0.00263 0.04389 -0.30647 0.00041 28 10 H 1S 0.00104 0.26396 -0.03400 -0.05444 -0.00386 29 11 H 1S -0.00189 0.26875 -0.03497 0.05379 -0.00382 30 12 H 1S 0.02324 -0.00461 0.04383 0.30649 -0.00013 31 13 H 1S -0.02521 -0.26663 -0.03412 0.04762 -0.02361 32 14 H 1S 0.02590 -0.27118 -0.03507 -0.04706 -0.02330 33 15 C 1S -0.18957 -0.02387 -0.00015 0.00480 0.04137 34 1PX 0.20717 0.08132 0.00569 0.00017 0.06510 35 1PY 0.13215 -0.08332 0.00658 -0.00126 0.42561 36 1PZ 0.25570 0.10903 -0.00721 -0.00231 0.07038 37 16 C 1S 0.18965 -0.02291 -0.00006 -0.00468 0.04132 38 1PX -0.20751 0.08029 0.00567 0.00012 0.06541 39 1PY 0.13174 0.08408 -0.00652 -0.00213 -0.42555 40 1PZ -0.25596 0.10779 -0.00732 0.00217 0.07049 41 17 C 1S -0.00005 0.04995 -0.00638 -0.00012 -0.07234 42 1PX -0.00018 0.10456 -0.00070 0.00017 0.22616 43 1PY 0.37239 0.00094 0.00005 -0.00764 0.00010 44 1PZ -0.00012 0.03472 -0.00419 0.00029 0.33716 45 18 H 1S -0.33098 -0.02717 -0.00231 0.00272 -0.26192 46 19 H 1S 0.33105 -0.02556 -0.00219 -0.00318 -0.26193 47 20 H 1S -0.00007 0.09969 -0.00419 0.00005 0.12190 48 21 H 1S -0.00005 0.02448 -0.00018 0.00014 0.13484 49 22 O 1S 0.08026 -0.07717 0.00284 -0.00340 0.13941 50 1PX -0.20882 -0.07657 0.01215 0.00648 0.01026 51 1PY -0.12135 0.03873 -0.00169 0.01036 -0.33759 52 1PZ -0.30094 -0.15288 -0.00360 -0.00194 0.00102 53 23 O 1S -0.08006 -0.07760 0.00282 0.00372 0.13947 54 1PX 0.20908 -0.07567 0.01229 -0.00622 0.01015 55 1PY -0.12096 -0.03946 0.00163 0.01104 0.33776 56 1PZ 0.30133 -0.15139 -0.00360 0.00192 0.00083 21 22 23 24 25 O O O O O Eigenvalues -- -0.49019 -0.48527 -0.46286 -0.46275 -0.45723 1 1 C 1S 0.00056 -0.06451 0.00060 0.00102 -0.00277 2 1PX -0.00232 0.14231 -0.00082 -0.08459 -0.02449 3 1PY -0.00004 0.26022 -0.01369 -0.00060 -0.00115 4 1PZ -0.00559 0.19193 -0.03617 0.06185 0.01758 5 2 C 1S -0.00057 -0.06452 0.00101 -0.00071 0.00275 6 1PX 0.00240 0.14151 -0.03955 0.07447 0.02442 7 1PY -0.00004 -0.26015 0.01323 0.00243 -0.00227 8 1PZ 0.00568 0.19258 -0.00365 -0.07172 -0.01793 9 3 C 1S -0.00074 0.01796 0.00262 0.00142 0.00027 10 1PX -0.00601 -0.06154 -0.03986 0.18082 0.06349 11 1PY -0.00629 0.03108 0.00110 0.00722 -0.00229 12 1PZ 0.00092 -0.08690 0.04331 -0.12349 -0.04065 13 4 C 1S 0.00096 0.09153 -0.00295 -0.00184 0.00033 14 1PX -0.01159 0.18752 -0.08231 0.36009 0.13870 15 1PY -0.00100 0.37581 -0.02296 -0.00553 -0.00075 16 1PZ 0.00686 0.24977 0.03157 -0.27161 -0.10869 17 5 C 1S -0.00090 0.09154 -0.00351 0.00006 -0.00045 18 1PX 0.01174 0.18805 0.09318 -0.35719 -0.13862 19 1PY -0.00121 -0.37570 0.02243 0.00800 0.00060 20 1PZ -0.00683 0.24951 -0.09731 0.25600 0.10867 21 6 C 1S 0.00076 0.01795 0.00321 -0.00069 -0.00054 22 1PX 0.00597 -0.06167 0.04756 -0.17766 -0.06292 23 1PY -0.00627 -0.03113 -0.00423 0.00496 -0.00278 24 1PZ -0.00103 -0.08683 -0.01904 0.13140 0.04130 25 7 H 1S -0.00370 0.22049 -0.02224 0.00033 -0.00059 26 8 H 1S 0.00377 0.22046 -0.01979 -0.00985 0.00071 27 9 H 1S 0.00409 -0.01507 -0.00067 -0.00410 0.00133 28 10 H 1S -0.00865 -0.16610 -0.04412 0.28487 0.11278 29 11 H 1S 0.00855 -0.16816 0.09189 -0.27098 -0.11181 30 12 H 1S -0.00405 -0.01509 -0.00217 0.00163 -0.00207 31 13 H 1S -0.00948 -0.16689 -0.07095 0.27919 0.10903 32 14 H 1S 0.00932 -0.16895 0.06571 -0.27826 -0.10808 33 15 C 1S 0.07685 -0.00105 0.00017 -0.01445 0.00478 34 1PX 0.11331 0.02079 0.36815 0.03896 0.15147 35 1PY 0.03444 -0.03377 -0.00765 0.00762 0.00527 36 1PZ 0.16366 -0.03380 -0.30395 -0.01195 -0.10926 37 16 C 1S -0.07686 -0.00107 -0.00639 0.01278 -0.00485 38 1PX -0.11337 0.02076 0.34530 0.13501 -0.14994 39 1PY 0.03446 0.03372 0.00352 0.00997 0.00500 40 1PZ -0.16369 -0.03364 -0.27592 -0.12904 0.10821 41 17 C 1S 0.00001 0.00044 0.00673 0.00162 -0.00001 42 1PX 0.00003 -0.03977 -0.33146 -0.08067 -0.00061 43 1PY -0.23838 0.00001 -0.00234 0.00959 -0.01246 44 1PZ -0.00001 -0.01964 0.23079 0.05639 0.00055 45 18 H 1S -0.08394 0.02303 0.00827 -0.01450 -0.00195 46 19 H 1S 0.08404 0.02293 0.00078 0.01634 0.00178 47 20 H 1S -0.00002 -0.03196 -0.29700 -0.07232 -0.00058 48 21 H 1S -0.00002 0.00749 0.29868 0.07287 0.00064 49 22 O 1S -0.19778 -0.00913 0.00041 0.00149 -0.00904 50 1PX -0.12357 0.02364 0.28081 -0.13264 0.50020 51 1PY 0.59752 0.02682 0.00932 -0.00524 0.05568 52 1PZ -0.07729 -0.01287 -0.20691 0.08781 -0.38822 53 23 O 1S 0.19773 -0.00920 0.00100 -0.00110 0.00908 54 1PX 0.12320 0.02336 0.19027 0.24751 -0.49922 55 1PY 0.59751 -0.02701 -0.00606 -0.00876 0.05561 56 1PZ 0.07704 -0.01276 -0.14473 -0.17379 0.38740 26 27 28 29 30 O O O O O Eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 1 1 C 1S -0.03700 -0.01176 -0.00162 -0.00015 -0.00350 2 1PX -0.17632 -0.02995 0.44626 -0.33905 -0.01595 3 1PY 0.01114 0.35607 0.03462 0.00133 0.00032 4 1PZ -0.23866 0.05303 -0.32390 0.24841 0.01027 5 2 C 1S 0.03699 -0.01179 -0.00141 0.00016 -0.00349 6 1PX 0.17629 -0.03135 0.44690 0.33948 -0.01327 7 1PY 0.01109 -0.35590 -0.03625 0.00017 -0.00027 8 1PZ 0.23867 0.05394 -0.32283 -0.24800 0.00830 9 3 C 1S 0.02596 -0.01008 -0.00123 0.00013 -0.00149 10 1PX -0.21686 -0.05003 0.30297 0.41003 -0.00787 11 1PY 0.09707 0.31332 0.03374 0.00280 -0.00135 12 1PZ -0.30414 0.00223 -0.22343 -0.29757 0.00737 13 4 C 1S 0.01352 0.00027 -0.00012 0.00135 -0.00385 14 1PX 0.23490 0.05107 -0.12200 -0.13567 -0.00521 15 1PY -0.03027 -0.38342 -0.04187 0.00054 0.00278 16 1PZ 0.31033 0.04403 0.09540 0.09791 0.00398 17 5 C 1S -0.01352 0.00023 0.00022 -0.00104 -0.00380 18 1PX -0.23538 0.05350 -0.12111 0.13553 -0.00400 19 1PY -0.03028 0.38353 0.04102 -0.00035 -0.00276 20 1PZ -0.30992 0.04208 0.09619 -0.09822 0.00303 21 6 C 1S -0.02597 -0.01012 -0.00071 0.00009 -0.00151 22 1PX 0.21833 -0.04968 0.30239 -0.40945 -0.01102 23 1PY 0.09708 -0.31322 -0.03517 0.00390 0.00143 24 1PZ 0.30306 0.00211 -0.22416 0.29821 0.00973 25 7 H 1S -0.24578 0.15291 0.01538 -0.00028 -0.00107 26 8 H 1S 0.24583 0.15281 0.01574 0.00008 -0.00105 27 9 H 1S -0.06237 -0.28497 -0.02936 -0.00014 0.00085 28 10 H 1S -0.14541 0.08838 -0.09952 -0.13810 -0.00182 29 11 H 1S 0.14680 0.09132 -0.09917 0.13723 -0.00064 30 12 H 1S 0.06228 -0.28499 -0.02941 0.00007 0.00086 31 13 H 1S 0.14963 0.06392 0.11740 -0.13987 0.00143 32 14 H 1S -0.15095 0.06695 0.11763 0.13899 0.00260 33 15 C 1S 0.00190 -0.00085 -0.00199 -0.00083 -0.00101 34 1PX 0.00013 -0.00133 0.00206 0.00131 -0.37510 35 1PY -0.00165 0.00098 -0.00059 -0.00003 0.00003 36 1PZ -0.00270 0.00288 -0.00560 0.00113 0.29283 37 16 C 1S -0.00187 -0.00087 -0.00205 0.00093 -0.00103 38 1PX 0.00001 -0.00128 0.00213 0.00149 -0.37506 39 1PY -0.00163 -0.00100 0.00054 0.00005 -0.00020 40 1PZ 0.00255 0.00289 -0.00558 -0.00342 0.29282 41 17 C 1S 0.00003 -0.00100 -0.00990 0.00002 0.00094 42 1PX -0.00008 0.00212 0.00199 0.00042 -0.10278 43 1PY -0.00044 -0.00001 -0.00002 -0.00155 -0.00004 44 1PZ 0.00008 -0.00139 -0.01695 -0.00033 0.08014 45 18 H 1S 0.00152 -0.00112 0.00126 -0.00175 0.00308 46 19 H 1S -0.00150 -0.00114 0.00119 0.00179 0.00311 47 20 H 1S -0.00006 0.00121 -0.00379 0.00066 -0.16083 48 21 H 1S 0.00007 -0.00102 -0.00086 -0.00070 0.17016 49 22 O 1S -0.00009 -0.00014 -0.00024 -0.00113 0.00157 50 1PX 0.00356 -0.00178 0.03025 0.01133 0.38372 51 1PY -0.00226 0.00086 -0.00026 -0.00215 0.00689 52 1PZ -0.00152 -0.00010 -0.01510 -0.00693 -0.29981 53 23 O 1S 0.00009 -0.00014 -0.00024 0.00112 0.00159 54 1PX -0.00350 -0.00166 0.03047 -0.01447 0.38358 55 1PY -0.00224 -0.00087 0.00025 -0.00211 -0.00682 56 1PZ 0.00151 -0.00022 -0.01532 0.00941 -0.29974 31 32 33 34 35 V V V V V Eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 1 1 C 1S 0.00085 -0.00025 -0.00116 0.00017 0.00224 2 1PX -0.33800 -0.00895 0.00283 -0.00078 -0.44963 3 1PY 0.00255 -0.00111 -0.00055 0.00029 0.00122 4 1PZ 0.24627 0.00792 -0.00335 0.00074 0.32763 5 2 C 1S 0.00083 0.00025 0.00115 0.00018 -0.00223 6 1PX -0.33850 0.00948 -0.00288 -0.00123 0.45027 7 1PY -0.00147 -0.00115 -0.00052 -0.00028 -0.00026 8 1PZ 0.24560 -0.00827 0.00337 0.00106 -0.32672 9 3 C 1S -0.00047 0.00141 0.00026 -0.00059 0.00095 10 1PX 0.45112 -0.00047 0.00589 -0.00196 -0.34297 11 1PY 0.00247 -0.00043 -0.00019 0.00036 -0.00172 12 1PZ -0.32988 0.00075 -0.00430 0.00041 0.25237 13 4 C 1S -0.00036 0.00330 -0.00151 0.00169 -0.00093 14 1PX -0.01748 0.00277 -0.00121 0.00103 -0.00101 15 1PY -0.00147 -0.00263 0.00084 -0.00086 -0.00181 16 1PZ 0.01155 -0.00405 0.00273 -0.00250 0.00256 17 5 C 1S 0.00019 -0.00325 0.00149 0.00166 0.00070 18 1PX -0.01752 -0.00266 0.00117 0.00099 0.00100 19 1PY 0.00032 -0.00259 0.00082 0.00085 -0.00138 20 1PZ 0.01155 0.00393 -0.00269 -0.00243 -0.00253 21 6 C 1S -0.00045 -0.00141 -0.00026 -0.00060 -0.00076 22 1PX 0.45026 -0.00028 -0.00584 -0.00230 0.34264 23 1PY -0.00394 -0.00044 -0.00017 -0.00035 -0.00294 24 1PZ -0.33101 -0.00021 0.00427 0.00067 -0.25284 25 7 H 1S 0.00049 0.00026 0.00014 0.00026 -0.00094 26 8 H 1S 0.00021 -0.00027 -0.00014 0.00026 0.00058 27 9 H 1S 0.00042 -0.00031 -0.00015 0.00021 -0.00151 28 10 H 1S -0.07785 -0.00060 0.00011 -0.00147 0.06725 29 11 H 1S -0.07753 0.00066 -0.00009 -0.00137 -0.06680 30 12 H 1S 0.00059 0.00029 0.00015 0.00021 0.00135 31 13 H 1S 0.07835 0.00286 -0.00157 -0.00087 0.06721 32 14 H 1S 0.07804 -0.00297 0.00156 -0.00081 -0.06679 33 15 C 1S 0.00066 0.01073 -0.10284 0.14872 -0.00018 34 1PX 0.00383 0.54246 -0.13935 0.18585 -0.00934 35 1PY 0.00034 -0.00778 0.16593 -0.09399 0.00256 36 1PZ 0.00050 -0.40405 -0.25241 0.23868 0.00223 37 16 C 1S 0.00059 -0.01075 0.10284 0.14872 0.00030 38 1PX 0.00297 -0.54243 0.13923 0.18577 0.00958 39 1PY -0.00039 -0.00803 0.16612 0.09418 0.00262 40 1PZ 0.00114 0.40415 0.25238 0.23862 -0.00197 41 17 C 1S 0.00782 -0.00003 0.00002 0.31362 0.00018 42 1PX -0.00287 0.00003 -0.00023 -0.25795 -0.00013 43 1PY -0.00007 -0.04987 0.66691 -0.00019 0.00814 44 1PZ 0.01316 0.00002 -0.00016 -0.37030 -0.00014 45 18 H 1S -0.00038 -0.01267 0.12329 -0.00860 0.00162 46 19 H 1S -0.00034 0.01273 -0.12329 -0.00859 -0.00160 47 20 H 1S -0.00608 0.00000 -0.00001 -0.09186 -0.00007 48 21 H 1S -0.00650 0.00001 -0.00001 -0.08008 -0.00007 49 22 O 1S 0.00007 -0.01449 0.19735 -0.16564 0.00220 50 1PX 0.00091 -0.15911 -0.00912 0.09996 0.00287 51 1PY 0.00066 -0.02688 0.31751 -0.41041 0.00318 52 1PZ 0.00172 0.12006 0.03498 0.11482 -0.00237 53 23 O 1S 0.00011 0.01449 -0.19736 -0.16562 -0.00236 54 1PX 0.00116 0.15915 0.00894 0.09971 -0.00278 55 1PY -0.00074 -0.02683 0.31754 0.41047 0.00358 56 1PZ 0.00152 -0.12004 -0.03512 0.11464 0.00249 36 37 38 39 40 V V V V V Eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 1 1 C 1S 0.00073 -0.02545 0.01455 -0.00068 -0.00484 2 1PX 0.00252 -0.01441 0.06532 0.00018 0.00175 3 1PY 0.00025 0.17969 -0.01494 0.00157 0.00882 4 1PZ -0.00101 -0.01793 0.08991 0.00021 0.00198 5 2 C 1S 0.00072 0.02544 0.01454 0.00069 0.00484 6 1PX 0.00249 0.01437 0.06504 -0.00013 -0.00171 7 1PY -0.00025 0.17969 0.01500 0.00158 0.00882 8 1PZ -0.00099 0.01786 0.09013 -0.00018 -0.00200 9 3 C 1S -0.00071 0.07073 -0.19347 0.00102 0.00503 10 1PX -0.00300 -0.05603 0.23743 -0.00215 -0.00443 11 1PY 0.00007 0.15360 -0.15575 0.00140 0.00443 12 1PZ 0.00193 -0.07344 0.32250 -0.00110 -0.00718 13 4 C 1S -0.00010 0.14566 0.12828 0.00285 -0.00273 14 1PX -0.00047 -0.05126 0.25112 0.00055 -0.00336 15 1PY 0.00031 0.60241 -0.10660 0.00290 -0.00400 16 1PZ 0.00081 -0.06753 0.34547 -0.00606 -0.01597 17 5 C 1S -0.00010 -0.14571 0.12821 -0.00275 0.00279 18 1PX -0.00047 0.04971 0.25265 -0.00030 0.00368 19 1PY -0.00032 0.60241 0.10693 0.00297 -0.00399 20 1PZ 0.00083 0.06830 0.34424 0.00613 0.01578 21 6 C 1S -0.00071 -0.07067 -0.19346 -0.00112 -0.00506 22 1PX -0.00302 0.05723 0.23827 0.00225 0.00442 23 1PY -0.00006 0.15356 0.15588 0.00147 0.00443 24 1PZ 0.00195 0.07236 0.32179 0.00127 0.00723 25 7 H 1S -0.00011 -0.06673 -0.16105 -0.00085 -0.00343 26 8 H 1S -0.00011 0.06678 -0.16105 0.00076 0.00341 27 9 H 1S 0.00003 0.16192 0.00806 0.00128 0.00210 28 10 H 1S 0.00134 0.06096 0.12086 -0.00385 -0.00876 29 11 H 1S 0.00135 -0.06173 0.12162 0.00377 0.00852 30 12 H 1S 0.00003 -0.16192 0.00802 -0.00126 -0.00208 31 13 H 1S -0.00111 -0.06017 0.11765 0.00035 0.00132 32 14 H 1S -0.00111 0.06089 0.11850 -0.00021 -0.00113 33 15 C 1S 0.12473 -0.00418 -0.00428 0.31538 0.43885 34 1PX 0.22015 0.00153 0.00205 0.20917 -0.13400 35 1PY -0.10507 0.00031 0.00402 -0.06696 0.44112 36 1PZ 0.27939 -0.00136 0.00093 0.26607 -0.15898 37 16 C 1S 0.12477 0.00418 -0.00409 -0.31538 -0.43880 38 1PX 0.22016 -0.00151 0.00209 -0.20912 0.13372 39 1PY 0.10533 0.00032 -0.00398 -0.06719 0.44132 40 1PZ 0.27930 0.00135 0.00104 -0.26604 0.15880 41 17 C 1S -0.27016 0.00004 0.01093 0.00001 0.00001 42 1PX 0.26504 0.00000 -0.00352 -0.00014 0.00006 43 1PY 0.00016 -0.00293 -0.00011 0.43718 -0.11428 44 1PZ 0.36909 0.00005 0.00974 -0.00006 0.00003 45 18 H 1S 0.14083 0.00259 0.00434 -0.09854 -0.22196 46 19 H 1S 0.14079 -0.00260 0.00426 0.09855 0.22189 47 20 H 1S -0.07481 -0.00002 -0.00406 0.00000 -0.00003 48 21 H 1S -0.06505 -0.00006 -0.01479 -0.00003 0.00000 49 22 O 1S -0.02445 -0.00008 0.00027 -0.03078 0.02515 50 1PX 0.24287 -0.00191 -0.00080 0.25374 -0.04802 51 1PY 0.14808 -0.00013 -0.00131 0.00945 -0.07706 52 1PZ 0.31758 -0.00186 -0.00256 0.33277 -0.06578 53 23 O 1S -0.02446 0.00008 0.00026 0.03078 -0.02515 54 1PX 0.24297 0.00192 -0.00067 -0.25374 0.04809 55 1PY -0.14778 -0.00013 0.00129 0.00915 -0.07701 56 1PZ 0.31765 0.00185 -0.00240 -0.33276 0.06583 41 42 43 44 45 V V V V V Eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19427 1 1 C 1S -0.19452 -0.01403 -0.15198 -0.01368 -0.00601 2 1PX 0.03188 -0.01368 -0.06855 -0.01096 -0.01856 3 1PY 0.38432 -0.00755 0.40913 -0.00837 -0.00256 4 1PZ 0.04286 -0.00180 -0.09659 -0.00516 0.01474 5 2 C 1S 0.19453 -0.01374 0.15196 -0.01353 -0.00500 6 1PX -0.03083 -0.01353 0.06915 -0.01086 -0.01959 7 1PY 0.38430 0.00789 0.40918 0.00832 0.00268 8 1PZ -0.04374 -0.00177 0.09597 -0.00515 0.01337 9 3 C 1S 0.11631 -0.00451 -0.14721 -0.00431 0.00353 10 1PX -0.11950 0.00999 0.20313 0.00755 0.05487 11 1PY 0.16491 0.00061 0.02259 0.00091 0.00879 12 1PZ -0.16108 0.00683 0.27797 0.00723 -0.04649 13 4 C 1S -0.25047 -0.00142 0.10285 -0.00086 -0.01676 14 1PX -0.18840 0.00594 0.18070 0.00907 -0.35640 15 1PY -0.21451 -0.00057 -0.10058 -0.00078 0.00877 16 1PZ -0.25712 0.00855 0.24996 0.00432 0.26364 17 5 C 1S 0.25055 -0.00139 -0.10294 -0.00086 -0.01492 18 1PX 0.19264 0.00597 -0.18391 0.00908 -0.35228 19 1PY -0.21436 0.00053 -0.10073 0.00085 -0.01025 20 1PZ 0.25412 0.00852 -0.24757 0.00437 0.26867 21 6 C 1S -0.11635 -0.00447 0.14723 -0.00430 0.00239 22 1PX 0.11960 0.01001 -0.20343 0.00765 0.05676 23 1PY 0.16500 -0.00054 0.02243 -0.00090 -0.00883 24 1PZ 0.16105 0.00678 -0.27782 0.00730 -0.04375 25 7 H 1S -0.09173 0.01106 0.05838 0.01340 0.00555 26 8 H 1S 0.09169 0.01094 -0.05832 0.01326 0.00637 27 9 H 1S 0.08300 0.00428 0.17552 0.00456 0.00527 28 10 H 1S -0.04723 0.00565 0.04995 0.00090 0.39181 29 11 H 1S 0.04507 0.00568 -0.04757 0.00100 0.39170 30 12 H 1S -0.08300 0.00413 -0.17550 0.00454 0.00612 31 13 H 1S 0.04973 0.00668 -0.04836 0.00949 -0.36862 32 14 H 1S -0.04760 0.00673 0.04607 0.00953 -0.36881 33 15 C 1S -0.01401 -0.00143 0.00402 0.00285 -0.04035 34 1PX 0.00223 0.03871 0.00254 0.00641 0.01572 35 1PY -0.01381 -0.00374 0.00794 -0.00307 0.03986 36 1PZ 0.00271 0.04877 0.00160 -0.00619 0.01651 37 16 C 1S 0.01412 -0.00147 -0.00419 0.00285 -0.04047 38 1PX -0.00230 0.03871 -0.00248 0.00640 0.01525 39 1PY -0.01371 0.00382 0.00777 0.00306 -0.03884 40 1PZ -0.00277 0.04874 -0.00156 -0.00621 0.01605 41 17 C 1S 0.00008 -0.50586 0.00015 -0.04339 0.01080 42 1PX 0.00002 -0.26948 0.00010 0.52809 0.00271 43 1PY 0.00227 -0.00013 -0.00057 0.00010 -0.00005 44 1PZ 0.00009 -0.28075 0.00002 -0.41078 -0.00922 45 18 H 1S 0.00590 0.04513 0.00224 -0.00481 0.06264 46 19 H 1S -0.00607 0.04512 -0.00201 -0.00483 0.06182 47 20 H 1S -0.00007 0.57361 -0.00019 -0.46986 -0.00939 48 21 H 1S -0.00012 0.48743 -0.00008 0.56172 0.00234 49 22 O 1S -0.00036 -0.03110 -0.00029 -0.00150 -0.00064 50 1PX 0.00022 0.04763 0.00022 -0.06051 -0.00830 51 1PY 0.00260 -0.00945 -0.00156 0.00119 -0.00803 52 1PZ 0.00069 0.05327 0.00062 0.04886 -0.00889 53 23 O 1S 0.00038 -0.03110 0.00029 -0.00150 -0.00057 54 1PX -0.00021 0.04762 -0.00029 -0.06052 -0.00833 55 1PY 0.00256 0.00949 -0.00152 -0.00120 0.00783 56 1PZ -0.00070 0.05325 -0.00067 0.04885 -0.00895 46 47 48 49 50 V V V V V Eigenvalues -- 0.20493 0.20647 0.21213 0.21675 0.21720 1 1 C 1S 0.00703 -0.01697 -0.09242 -0.20319 -0.00732 2 1PX 0.00373 0.00024 0.25966 -0.01479 0.02383 3 1PY -0.00396 -0.00839 -0.06444 -0.10505 -0.01216 4 1PZ -0.00105 -0.00433 0.35686 -0.01120 -0.02735 5 2 C 1S -0.00700 -0.01732 -0.09241 -0.19650 -0.05616 6 1PX -0.00374 0.00035 0.25902 -0.00655 -0.02592 7 1PY -0.00396 0.00836 0.06460 0.10384 0.02131 8 1PZ 0.00095 -0.00414 0.35734 -0.01940 0.02427 9 3 C 1S 0.00571 0.00136 0.35354 -0.06820 0.01121 10 1PX 0.00117 -0.01221 0.08751 0.02251 0.06588 11 1PY 0.00214 0.02701 0.19024 0.32342 0.05541 12 1PZ -0.00715 0.00123 0.12049 0.05397 -0.02525 13 4 C 1S -0.02643 -0.04345 -0.08303 -0.22374 -0.06977 14 1PX -0.02970 0.05129 -0.05927 0.11996 -0.35997 15 1PY 0.00145 0.02286 0.04878 0.09760 0.01808 16 1PZ 0.03213 -0.02279 -0.08648 0.02327 0.30096 17 5 C 1S 0.02609 -0.04312 -0.08311 -0.23341 -0.00319 18 1PX 0.03064 0.05129 -0.06161 0.00418 0.37795 19 1PY 0.00143 -0.02263 -0.04883 -0.09863 -0.01115 20 1PZ -0.03298 -0.02375 -0.08471 0.11420 -0.28136 21 6 C 1S -0.00562 0.00118 0.35353 -0.06247 -0.02985 22 1PX -0.00140 -0.01253 0.08747 0.04063 -0.05515 23 1PY 0.00229 -0.02692 -0.19021 -0.32453 -0.04709 24 1PZ 0.00716 0.00116 0.12055 0.04364 0.04171 25 7 H 1S -0.00519 0.02084 -0.28356 0.21073 0.01563 26 8 H 1S 0.00524 0.02094 -0.28357 0.20625 0.04860 27 9 H 1S -0.00519 0.02255 -0.08472 0.34488 0.04063 28 10 H 1S 0.04800 -0.01684 0.02052 0.13969 0.41504 29 11 H 1S -0.04892 -0.01738 0.02253 0.26025 -0.35119 30 12 H 1S 0.00498 0.02263 -0.08472 0.34125 0.06638 31 13 H 1S 0.01286 0.08487 0.02428 0.16227 0.36194 32 14 H 1S -0.01141 0.08498 0.02616 0.26672 -0.29337 33 15 C 1S -0.04995 -0.30678 0.00208 0.03043 0.01645 34 1PX 0.18694 0.10076 0.00008 -0.00631 -0.01509 35 1PY 0.41343 0.29804 -0.00177 -0.02708 -0.03727 36 1PZ 0.23485 0.12466 0.00035 -0.01197 -0.02398 37 16 C 1S 0.04795 -0.30716 0.00213 0.03394 -0.00581 38 1PX -0.18659 0.10233 -0.00001 -0.01081 0.01237 39 1PY 0.41127 -0.30073 0.00196 0.03732 -0.02660 40 1PZ -0.23417 0.12636 0.00022 -0.01883 0.01895 41 17 C 1S 0.00025 0.07478 -0.00682 0.00504 0.00070 42 1PX -0.00002 -0.01301 0.00395 -0.00463 -0.00068 43 1PY -0.05695 0.00018 -0.00001 -0.00081 0.00505 44 1PZ -0.00009 -0.03212 -0.00900 0.01927 0.00299 45 18 H 1S 0.47588 0.50812 -0.00233 -0.05127 -0.05831 46 19 H 1S -0.47258 0.51144 -0.00260 -0.06673 0.03879 47 20 H 1S -0.00011 -0.03250 0.00029 0.00137 0.00022 48 21 H 1S -0.00008 -0.02321 0.01555 -0.02590 -0.00397 49 22 O 1S -0.02837 -0.00140 -0.00043 0.00021 0.00223 50 1PX 0.00190 -0.05618 -0.00024 0.00659 0.00149 51 1PY -0.07073 -0.05102 -0.00023 0.00451 0.00563 52 1PZ 0.00141 -0.07027 0.00209 0.00507 0.00217 53 23 O 1S 0.02836 -0.00160 -0.00042 0.00091 -0.00207 54 1PX -0.00223 -0.05620 -0.00024 0.00672 0.00069 55 1PY -0.07040 0.05144 0.00020 -0.00605 0.00392 56 1PZ -0.00186 -0.07025 0.00209 0.00545 -0.00037 51 52 53 54 55 V V V V V Eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 1 1 C 1S 0.36131 0.05962 -0.30019 -0.04411 0.07506 2 1PX -0.04436 0.05316 -0.05254 -0.09523 -0.26555 3 1PY 0.12316 0.07257 0.02788 0.18846 -0.14873 4 1PZ -0.06012 0.07253 -0.06845 -0.13391 -0.36326 5 2 C 1S -0.36073 0.05913 0.30043 0.04378 -0.07134 6 1PX 0.04445 0.05290 0.05252 0.09541 0.26512 7 1PY 0.12289 -0.07247 0.02770 0.18875 -0.15145 8 1PZ 0.05980 0.07274 0.06857 0.13363 0.36436 9 3 C 1S 0.28441 -0.20160 0.06701 0.26159 0.14416 10 1PX 0.10800 0.03261 -0.09534 0.07142 0.04542 11 1PY 0.04639 0.26608 -0.20630 -0.22394 0.29692 12 1PZ 0.15636 0.04599 -0.12816 0.09269 0.06403 13 4 C 1S -0.22068 0.24302 -0.24913 0.25920 -0.07393 14 1PX 0.07832 -0.07345 0.09016 -0.10001 -0.06553 15 1PY 0.00262 -0.16080 0.11663 0.03972 -0.04645 16 1PZ 0.03407 -0.09057 0.09662 -0.11367 -0.09109 17 5 C 1S 0.22132 0.24291 0.24941 -0.25921 0.07162 18 1PX -0.07912 -0.07377 -0.09076 0.10063 0.06601 19 1PY 0.00265 0.16065 0.11668 0.03984 -0.04782 20 1PZ -0.03347 -0.09023 -0.09630 0.11315 0.09158 21 6 C 1S -0.28423 -0.20175 -0.06725 -0.26150 -0.14582 22 1PX -0.10832 0.03213 0.09514 -0.07187 -0.04684 23 1PY 0.04748 -0.26586 -0.20640 -0.22406 0.29675 24 1PZ -0.15651 0.04609 0.12827 -0.09198 -0.06701 25 7 H 1S -0.27190 -0.14589 0.26906 0.07919 0.33405 26 8 H 1S 0.27149 -0.14549 -0.26937 -0.07884 -0.33794 27 9 H 1S -0.17320 0.37648 -0.22311 -0.34964 0.14374 28 10 H 1S 0.15042 -0.22515 0.22501 -0.19280 -0.00983 29 11 H 1S -0.15069 -0.22583 -0.22576 0.19278 0.01211 30 12 H 1S 0.17205 0.37642 0.22340 0.34966 -0.14260 31 13 H 1S -0.21690 -0.23453 -0.24940 0.21336 0.00979 32 14 H 1S 0.21602 -0.23545 0.24960 -0.21326 -0.00851 33 15 C 1S 0.00377 -0.01310 0.00485 -0.00420 0.00015 34 1PX -0.00332 0.00202 -0.00208 0.00225 0.00018 35 1PY -0.00996 0.01325 -0.00853 0.00837 0.00039 36 1PZ -0.00707 0.00562 -0.00627 0.00720 0.00020 37 16 C 1S -0.00355 -0.01304 -0.00469 0.00407 -0.00006 38 1PX 0.00330 0.00201 0.00208 -0.00227 -0.00019 39 1PY -0.00972 -0.01311 -0.00836 0.00822 0.00048 40 1PZ 0.00699 0.00552 0.00620 -0.00715 -0.00023 41 17 C 1S -0.00010 -0.00228 0.00002 0.00002 -0.00003 42 1PX 0.00005 0.00170 -0.00001 -0.00001 0.00001 43 1PY 0.00233 -0.00001 0.00044 -0.00178 -0.00082 44 1PZ -0.00009 -0.00660 0.00005 0.00001 -0.00003 45 18 H 1S -0.01595 0.02501 -0.01598 0.01654 0.00031 46 19 H 1S 0.01555 0.02477 0.01565 -0.01626 -0.00049 47 20 H 1S 0.00001 -0.00013 0.00000 0.00000 0.00000 48 21 H 1S 0.00018 0.01002 -0.00008 -0.00004 0.00006 49 22 O 1S 0.00063 0.00009 0.00037 -0.00052 -0.00006 50 1PX 0.00034 -0.00241 -0.00030 -0.00047 -0.00027 51 1PY 0.00160 -0.00133 0.00047 -0.00130 -0.00030 52 1PZ 0.00051 -0.00267 0.00129 -0.00051 0.00014 53 23 O 1S -0.00064 0.00009 -0.00037 0.00053 0.00006 54 1PX -0.00031 -0.00241 0.00034 0.00045 0.00028 55 1PY 0.00158 0.00131 0.00045 -0.00130 -0.00031 56 1PZ -0.00043 -0.00265 -0.00125 0.00046 -0.00012 56 V Eigenvalues -- 0.24238 1 1 C 1S -0.32337 2 1PX -0.03374 3 1PY -0.24951 4 1PZ -0.04323 5 2 C 1S -0.32413 6 1PX -0.03009 7 1PY 0.24764 8 1PZ -0.03973 9 3 C 1S 0.14572 10 1PX 0.16274 11 1PY -0.01357 12 1PZ 0.22170 13 4 C 1S 0.20191 14 1PX -0.03623 15 1PY -0.12234 16 1PZ -0.04446 17 5 C 1S 0.20301 18 1PX -0.03612 19 1PY 0.12179 20 1PZ -0.04316 21 6 C 1S 0.14423 22 1PX 0.16288 23 1PY 0.01713 24 1PZ 0.22064 25 7 H 1S 0.34127 26 8 H 1S 0.33738 27 9 H 1S -0.10088 28 10 H 1S -0.15303 29 11 H 1S -0.15327 30 12 H 1S -0.10268 31 13 H 1S -0.15843 32 14 H 1S -0.15844 33 15 C 1S -0.00715 34 1PX 0.00012 35 1PY 0.00731 36 1PZ 0.00243 37 16 C 1S -0.00713 38 1PX 0.00013 39 1PY -0.00725 40 1PZ 0.00239 41 17 C 1S 0.01107 42 1PX -0.00485 43 1PY -0.00001 44 1PZ 0.01235 45 18 H 1S 0.01386 46 19 H 1S 0.01377 47 20 H 1S -0.00152 48 21 H 1S -0.02522 49 22 O 1S 0.00063 50 1PX -0.00041 51 1PY -0.00050 52 1PZ -0.00368 53 23 O 1S 0.00063 54 1PX -0.00041 55 1PY 0.00049 56 1PZ -0.00368 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10235 2 1PX 0.03673 1.03229 3 1PY 0.02472 0.01818 0.99130 4 1PZ 0.05124 0.00748 0.02494 1.03709 5 2 C 1S 0.26267 -0.00829 -0.47397 -0.00866 1.10236 6 1PX -0.00735 0.20562 0.00177 -0.08926 0.03665 7 1PY 0.47397 -0.00370 -0.67736 -0.00078 -0.02470 8 1PZ -0.00952 -0.08916 0.00248 0.14845 0.05131 9 3 C 1S 0.00177 0.00390 0.00369 0.00511 0.32208 10 1PX -0.00121 -0.00128 0.01126 0.00883 0.24859 11 1PY -0.01036 -0.00581 0.01660 -0.00857 0.27436 12 1PZ -0.00161 0.00916 0.01648 0.00437 0.34391 13 4 C 1S -0.02570 0.00801 0.01348 0.01198 0.00124 14 1PX -0.01359 -0.00340 0.01736 0.00448 -0.00536 15 1PY -0.01186 0.00969 -0.01842 0.01592 -0.00182 16 1PZ -0.01847 0.00458 0.02332 -0.00056 -0.00742 17 5 C 1S 0.00124 0.00766 0.00397 0.00957 -0.02571 18 1PX -0.00531 -0.03587 -0.00727 0.04862 -0.01376 19 1PY 0.00181 0.01064 0.00732 0.01369 0.01186 20 1PZ -0.00745 0.04752 -0.01044 -0.00474 -0.01835 21 6 C 1S 0.32208 -0.26260 0.25043 -0.36168 0.00177 22 1PX 0.24864 0.47790 0.18783 -0.64676 -0.00117 23 1PY -0.27422 0.18922 -0.07044 0.27055 0.01036 24 1PZ 0.34398 -0.64766 0.26467 0.06242 -0.00164 25 7 H 1S 0.57126 0.42125 0.36378 0.57295 -0.01902 26 8 H 1S -0.01902 0.00111 0.02396 0.00100 0.57126 27 9 H 1S 0.04857 -0.00189 -0.07771 -0.00149 -0.01838 28 10 H 1S 0.00516 0.00041 -0.00172 -0.00237 0.02280 29 11 H 1S 0.02303 -0.09203 0.01791 0.03445 0.00520 30 12 H 1S -0.01838 0.01111 -0.00607 0.01444 0.04857 31 13 H 1S 0.02203 0.06270 0.01664 -0.07740 0.00506 32 14 H 1S 0.00510 -0.00210 -0.00185 -0.00049 0.02226 33 15 C 1S -0.00053 0.00000 -0.00002 -0.00037 -0.00052 34 1PX 0.00087 0.00488 0.00044 -0.00493 0.00071 35 1PY 0.00028 0.00085 -0.00002 -0.00068 0.00007 36 1PZ -0.00099 -0.00378 -0.00092 0.00272 0.00056 37 16 C 1S -0.00052 -0.00035 -0.00015 -0.00003 -0.00053 38 1PX 0.00071 0.00038 0.00007 0.00114 0.00088 39 1PY -0.00007 -0.00028 0.00019 0.00041 -0.00028 40 1PZ 0.00057 0.00444 0.00034 -0.00479 -0.00099 41 17 C 1S -0.00438 -0.00392 -0.00095 -0.00258 -0.00435 42 1PX 0.00178 -0.00167 0.00124 0.00374 0.00177 43 1PY 0.00063 0.00219 0.00034 -0.00074 -0.00063 44 1PZ -0.00591 -0.00534 -0.00146 -0.00308 -0.00586 45 18 H 1S 0.00041 0.00043 -0.00020 -0.00029 0.00018 46 19 H 1S 0.00018 -0.00061 -0.00012 -0.00005 0.00041 47 20 H 1S 0.00185 0.00143 0.00001 0.00066 0.00184 48 21 H 1S 0.00337 0.01204 -0.00136 -0.00232 0.00336 49 22 O 1S 0.00009 -0.00019 0.00009 0.00035 -0.00075 50 1PX -0.00064 -0.00061 0.00011 0.00036 0.00063 51 1PY 0.00016 -0.00041 0.00045 0.00109 -0.00046 52 1PZ 0.00097 0.00137 0.00013 -0.00054 -0.00027 53 23 O 1S -0.00075 -0.00145 -0.00019 0.00045 0.00009 54 1PX 0.00064 0.00052 0.00004 -0.00049 -0.00065 55 1PY 0.00046 0.00177 0.00017 -0.00124 -0.00016 56 1PZ -0.00028 0.00133 0.00000 -0.00110 0.00097 6 7 8 9 10 6 1PX 1.03213 7 1PY -0.01823 0.99129 8 1PZ 0.00743 -0.02488 1.03728 9 3 C 1S -0.26258 -0.25057 -0.36161 1.11203 10 1PX 0.47960 -0.18963 -0.64617 -0.00539 0.98490 11 1PY -0.19106 -0.07066 -0.26932 -0.06148 0.00527 12 1PZ -0.64704 -0.26348 0.06095 -0.00774 -0.00977 13 4 C 1S 0.00753 -0.00397 0.00966 0.23164 -0.22357 14 1PX -0.03605 0.00745 0.04853 0.26618 -0.09868 15 1PY -0.01063 0.00732 -0.01369 -0.18156 0.16260 16 1PZ 0.04746 0.01031 -0.00453 0.36219 -0.34290 17 5 C 1S 0.00833 -0.01347 0.01176 0.00294 -0.00081 18 1PX -0.00336 -0.01744 0.00458 -0.00422 0.01922 19 1PY -0.01033 -0.01844 -0.01544 0.00294 -0.00964 20 1PZ 0.00452 -0.02325 -0.00059 -0.00565 -0.00561 21 6 C 1S 0.00394 -0.00369 0.00508 -0.02609 0.00635 22 1PX -0.00126 -0.01125 0.00905 0.00630 -0.18239 23 1PY 0.00590 0.01659 0.00850 0.01828 -0.00328 24 1PZ 0.00895 -0.01650 0.00435 0.00881 0.11059 25 7 H 1S 0.00116 -0.02396 0.00097 0.03733 0.02662 26 8 H 1S 0.41945 -0.36357 0.57440 -0.01933 -0.00524 27 9 H 1S 0.01110 0.00608 0.01445 0.56974 -0.00473 28 10 H 1S -0.09238 -0.01751 0.03483 -0.00244 0.02926 29 11 H 1S 0.00026 0.00173 -0.00230 0.02184 0.00232 30 12 H 1S -0.00167 0.07771 -0.00167 0.01061 -0.00236 31 13 H 1S -0.00221 0.00185 -0.00038 0.02133 -0.03787 32 14 H 1S 0.06226 -0.01706 -0.07719 -0.00185 -0.03235 33 15 C 1S -0.00031 0.00016 -0.00005 -0.00112 0.00068 34 1PX 0.00036 -0.00007 0.00115 -0.00015 -0.00576 35 1PY 0.00026 0.00018 -0.00040 0.00046 -0.00175 36 1PZ 0.00440 -0.00036 -0.00475 0.00189 0.00699 37 16 C 1S 0.00000 0.00002 -0.00037 -0.00011 0.00018 38 1PX 0.00485 -0.00046 -0.00489 0.00215 0.00247 39 1PY -0.00084 -0.00002 0.00067 -0.00043 0.00012 40 1PZ -0.00375 0.00093 0.00270 -0.00126 -0.00359 41 17 C 1S -0.00389 0.00094 -0.00255 0.00042 -0.00370 42 1PX -0.00167 -0.00122 0.00371 -0.00046 0.00258 43 1PY -0.00219 0.00033 0.00074 -0.00007 -0.00146 44 1PZ -0.00531 0.00144 -0.00304 0.00064 -0.00701 45 18 H 1S -0.00060 0.00012 -0.00005 0.00077 0.00299 46 19 H 1S 0.00043 0.00021 -0.00029 0.00010 0.00115 47 20 H 1S 0.00142 0.00000 0.00065 -0.00018 0.00284 48 21 H 1S 0.01200 0.00133 -0.00231 0.00024 -0.00044 49 22 O 1S -0.00145 0.00019 0.00045 -0.00031 -0.00138 50 1PX 0.00053 -0.00004 -0.00050 0.00131 0.00304 51 1PY -0.00177 0.00016 0.00123 -0.00018 -0.00240 52 1PZ 0.00134 0.00000 -0.00109 -0.00042 -0.00121 53 23 O 1S -0.00019 -0.00008 0.00034 -0.00006 0.00027 54 1PX -0.00058 -0.00011 0.00034 -0.00034 -0.00163 55 1PY 0.00041 0.00044 -0.00109 0.00024 -0.00014 56 1PZ 0.00135 -0.00012 -0.00053 0.00038 0.00168 11 12 13 14 15 11 1PY 1.05146 12 1PZ 0.00661 0.97917 13 4 C 1S 0.21383 -0.30551 1.08208 14 1PX 0.19867 -0.34413 -0.02455 1.10487 15 1PY -0.05253 0.22007 -0.01892 0.01808 0.99711 16 1PZ 0.26980 -0.31515 -0.03192 -0.04844 0.02211 17 5 C 1S -0.00788 -0.00091 0.20160 0.01984 0.44134 18 1PX 0.00442 -0.00536 0.02164 0.06979 0.02205 19 1PY 0.02047 -0.01269 -0.44133 -0.01871 -0.74305 20 1PZ 0.00614 0.01539 0.02645 0.01247 0.02568 21 6 C 1S -0.01827 0.00878 0.00294 -0.00434 -0.00294 22 1PX 0.00375 0.10970 -0.00076 0.01937 0.00989 23 1PY 0.01082 -0.00793 0.00788 -0.00451 0.02047 24 1PZ 0.00757 -0.11166 -0.00095 -0.00542 0.01250 25 7 H 1S 0.02682 0.03787 0.00944 0.00358 0.00339 26 8 H 1S -0.01490 -0.00793 0.04513 0.04668 -0.03053 27 9 H 1S -0.80025 -0.01222 -0.02332 -0.01787 0.00641 28 10 H 1S -0.00337 -0.02322 0.50364 0.31042 -0.25717 29 11 H 1S 0.01646 -0.03874 -0.00626 -0.01046 -0.00744 30 12 H 1S 0.00475 -0.00324 0.03339 0.00148 0.06587 31 13 H 1S 0.01573 -0.00874 -0.00594 0.00438 -0.00580 32 14 H 1S -0.00336 0.02091 0.50313 -0.79858 -0.25834 33 15 C 1S 0.00111 -0.00007 -0.00465 -0.00311 0.00239 34 1PX -0.00145 0.00397 0.00280 -0.00176 -0.00156 35 1PY -0.00039 0.00095 0.00312 0.00279 -0.00160 36 1PZ 0.00021 -0.00448 0.00157 0.00271 -0.00107 37 16 C 1S -0.00038 0.00038 -0.00052 0.00002 0.00042 38 1PX -0.00002 -0.00196 0.00378 0.00238 -0.00214 39 1PY -0.00005 0.00025 -0.00020 -0.00065 0.00029 40 1PZ 0.00027 0.00261 -0.00227 -0.00173 0.00090 41 17 C 1S 0.00042 0.00358 -0.00074 -0.00033 0.00044 42 1PX -0.00041 -0.00261 0.00055 0.00028 -0.00035 43 1PY 0.00004 0.00101 0.00078 0.00096 -0.00036 44 1PZ 0.00066 0.00579 -0.00001 0.00061 -0.00019 45 18 H 1S -0.00016 -0.00237 -0.00073 0.00241 -0.00015 46 19 H 1S 0.00026 -0.00078 -0.00050 -0.00004 0.00007 47 20 H 1S -0.00005 -0.00227 0.00039 0.00006 -0.00018 48 21 H 1S 0.00030 0.00012 0.00025 0.00018 -0.00006 49 22 O 1S 0.00019 0.00092 0.00042 0.00059 -0.00018 50 1PX -0.00031 -0.00227 -0.00052 -0.00003 0.00018 51 1PY -0.00003 0.00138 0.00080 0.00107 -0.00043 52 1PZ 0.00011 0.00130 -0.00110 -0.00116 0.00044 53 23 O 1S 0.00000 -0.00030 -0.00016 -0.00011 0.00007 54 1PX -0.00003 0.00131 -0.00105 -0.00083 0.00051 55 1PY -0.00010 0.00029 0.00018 0.00017 -0.00007 56 1PZ -0.00032 -0.00113 0.00065 0.00047 -0.00053 16 17 18 19 20 16 1PZ 1.07080 17 5 C 1S 0.02762 1.08208 18 1PX 0.01249 -0.02475 1.10452 19 1PY -0.02784 0.01890 -0.01773 0.99708 20 1PZ 0.07787 -0.03178 -0.04860 -0.02234 1.07122 21 6 C 1S -0.00556 0.23164 0.26782 0.18170 0.36091 22 1PX -0.00544 -0.22479 -0.10141 -0.16340 -0.34338 23 1PY -0.00607 -0.21394 -0.20024 -0.05271 -0.26882 24 1PZ 0.01523 -0.30454 -0.34521 -0.21967 -0.31224 25 7 H 1S 0.00490 0.04513 0.04697 0.03055 0.06325 26 8 H 1S 0.06348 0.00944 0.00362 -0.00339 0.00487 27 9 H 1S -0.02453 0.03340 0.00171 -0.06587 0.00195 28 10 H 1S -0.74049 -0.00613 -0.01050 0.00737 0.00151 29 11 H 1S 0.00131 0.50378 0.30429 0.26027 -0.74191 30 12 H 1S 0.00210 -0.02332 -0.01806 -0.00641 -0.02438 31 13 H 1S -0.00904 0.50299 -0.79908 0.25498 0.08129 32 14 H 1S 0.07516 -0.00606 0.00419 0.00587 -0.00909 33 15 C 1S 0.00661 -0.00049 0.00004 -0.00042 0.00037 34 1PX -0.00288 0.00372 0.00231 0.00211 -0.00431 35 1PY -0.00500 0.00020 0.00064 0.00031 -0.00054 36 1PZ -0.00251 -0.00224 -0.00170 -0.00087 0.00217 37 16 C 1S 0.00040 -0.00458 -0.00301 -0.00237 0.00649 38 1PX -0.00441 0.00274 -0.00180 0.00156 -0.00280 39 1PY 0.00054 -0.00307 -0.00272 -0.00159 0.00492 40 1PZ 0.00223 0.00156 0.00267 0.00106 -0.00249 41 17 C 1S -0.00030 -0.00074 -0.00033 -0.00044 -0.00031 42 1PX -0.00005 0.00055 0.00028 0.00035 -0.00004 43 1PY -0.00142 -0.00077 -0.00094 -0.00035 0.00140 44 1PZ -0.00204 -0.00003 0.00059 0.00020 -0.00203 45 18 H 1S -0.00041 -0.00050 -0.00004 -0.00006 0.00089 46 19 H 1S 0.00089 -0.00069 0.00243 0.00015 -0.00045 47 20 H 1S 0.00009 0.00039 0.00006 0.00018 0.00010 48 21 H 1S 0.00043 0.00025 0.00018 0.00006 0.00044 49 22 O 1S -0.00076 -0.00016 -0.00011 -0.00006 0.00027 50 1PX 0.00023 -0.00103 -0.00081 -0.00050 0.00107 51 1PY -0.00148 -0.00018 -0.00017 -0.00006 0.00056 52 1PZ 0.00200 0.00065 0.00046 0.00052 -0.00062 53 23 O 1S 0.00027 0.00042 0.00058 0.00017 -0.00075 54 1PX 0.00110 -0.00051 -0.00003 -0.00018 0.00021 55 1PY -0.00056 -0.00078 -0.00105 -0.00043 0.00146 56 1PZ -0.00063 -0.00108 -0.00112 -0.00043 0.00197 21 22 23 24 25 21 6 C 1S 1.11203 22 1PX -0.00523 0.98493 23 1PY 0.06148 -0.00521 1.05146 24 1PZ -0.00788 -0.00976 -0.00669 0.97915 25 7 H 1S -0.01933 -0.00525 0.01489 -0.00792 0.85998 26 8 H 1S 0.03733 0.02695 -0.02681 0.03764 -0.01193 27 9 H 1S 0.01061 -0.00230 -0.00475 -0.00328 -0.01308 28 10 H 1S 0.02147 0.00257 -0.01626 -0.03839 0.00578 29 11 H 1S -0.00253 0.02909 0.00333 -0.02317 -0.00580 30 12 H 1S 0.56975 -0.00321 0.80023 -0.01364 -0.01574 31 13 H 1S -0.00176 -0.03245 0.00340 0.02107 -0.00534 32 14 H 1S 0.02171 -0.03812 -0.01594 -0.00906 0.00567 33 15 C 1S -0.00011 0.00017 0.00039 0.00039 0.00012 34 1PX 0.00216 0.00248 0.00002 -0.00198 -0.00085 35 1PY 0.00043 -0.00011 -0.00005 -0.00026 0.00041 36 1PZ -0.00127 -0.00359 -0.00026 0.00262 0.00039 37 16 C 1S -0.00113 0.00069 -0.00112 -0.00007 0.00055 38 1PX -0.00015 -0.00577 0.00147 0.00400 -0.00046 39 1PY -0.00047 0.00177 -0.00040 -0.00096 0.00018 40 1PZ 0.00191 0.00699 -0.00021 -0.00450 0.00090 41 17 C 1S 0.00043 -0.00370 -0.00041 0.00361 -0.00187 42 1PX -0.00046 0.00257 0.00040 -0.00262 -0.00058 43 1PY 0.00007 0.00147 0.00003 -0.00102 0.00131 44 1PZ 0.00065 -0.00702 -0.00064 0.00583 -0.00166 45 18 H 1S 0.00010 0.00115 -0.00026 -0.00078 0.00013 46 19 H 1S 0.00078 0.00302 0.00015 -0.00241 0.00032 47 20 H 1S -0.00018 0.00285 0.00004 -0.00229 0.00068 48 21 H 1S 0.00024 -0.00044 -0.00030 0.00012 0.01047 49 22 O 1S -0.00006 0.00027 0.00000 -0.00030 0.00016 50 1PX -0.00034 -0.00162 0.00003 0.00131 -0.00006 51 1PY -0.00024 0.00014 -0.00011 -0.00029 0.00032 52 1PZ 0.00039 0.00168 0.00031 -0.00113 -0.00013 53 23 O 1S -0.00032 -0.00139 -0.00019 0.00093 -0.00001 54 1PX 0.00132 0.00306 0.00031 -0.00229 -0.00119 55 1PY 0.00018 0.00242 -0.00004 -0.00139 0.00071 56 1PZ -0.00042 -0.00120 -0.00011 0.00130 0.00101 26 27 28 29 30 26 8 H 1S 0.85998 27 9 H 1S -0.01574 0.86607 28 10 H 1S -0.00572 -0.00142 0.86662 29 11 H 1S 0.00580 -0.00650 -0.02789 0.86667 30 12 H 1S -0.01308 0.01212 -0.00636 -0.00170 0.86606 31 13 H 1S 0.00564 -0.00614 0.04110 0.02255 -0.00097 32 14 H 1S -0.00542 -0.00124 0.02253 0.04051 -0.00628 33 15 C 1S 0.00055 0.00025 0.00104 0.00095 0.00055 34 1PX -0.00046 -0.00121 -0.00825 -0.00120 -0.00027 35 1PY -0.00018 -0.00036 -0.00023 0.00028 0.00032 36 1PZ 0.00089 0.00151 0.00102 -0.00027 0.00016 37 16 C 1S 0.00012 0.00054 0.00096 0.00097 0.00025 38 1PX -0.00086 -0.00028 -0.00126 -0.00805 -0.00122 39 1PY -0.00041 -0.00032 -0.00031 0.00020 0.00036 40 1PZ 0.00039 0.00017 -0.00027 0.00101 0.00152 41 17 C 1S -0.00186 0.00013 0.00069 0.00069 0.00014 42 1PX -0.00057 -0.00018 -0.00054 -0.00054 -0.00018 43 1PY -0.00129 -0.00012 0.00064 -0.00064 0.00012 44 1PZ -0.00165 0.00004 0.00102 0.00102 0.00003 45 18 H 1S 0.00032 0.00206 0.01215 0.00088 0.00001 46 19 H 1S 0.00013 0.00001 0.00092 0.01192 0.00208 47 20 H 1S 0.00067 0.00001 -0.00048 -0.00048 0.00001 48 21 H 1S 0.01038 0.00024 0.00005 0.00004 0.00024 49 22 O 1S -0.00001 0.00003 0.00069 0.00001 -0.00001 50 1PX -0.00118 -0.00054 0.00031 0.00010 0.00002 51 1PY -0.00070 -0.00032 0.00101 0.00003 -0.00008 52 1PZ 0.00100 0.00042 -0.00032 -0.00040 0.00009 53 23 O 1S 0.00016 -0.00001 0.00002 0.00068 0.00003 54 1PX -0.00006 0.00002 0.00010 0.00030 -0.00054 55 1PY -0.00032 0.00008 -0.00004 -0.00101 0.00032 56 1PZ -0.00013 0.00009 -0.00042 -0.00032 0.00042 31 32 33 34 35 31 13 H 1S 0.86157 32 14 H 1S -0.02763 0.86168 33 15 C 1S 0.00010 0.00196 1.11921 34 1PX -0.00259 -0.00129 -0.08192 0.98861 35 1PY 0.00038 -0.00107 -0.02593 0.06495 0.97845 36 1PZ 0.00170 0.00021 -0.10884 -0.11576 0.08452 37 16 C 1S 0.00196 0.00013 0.34134 -0.01003 0.51357 38 1PX -0.00128 -0.00262 -0.00971 0.63067 -0.02670 39 1PY 0.00107 -0.00037 -0.51359 0.02740 -0.57188 40 1PZ 0.00020 0.00171 -0.01290 -0.36768 -0.03178 41 17 C 1S -0.00044 -0.00044 0.01956 0.02662 -0.04741 42 1PX 0.00031 0.00030 -0.00071 -0.00427 0.01577 43 1PY 0.00069 -0.00068 -0.04290 0.04805 -0.01530 44 1PZ -0.00113 -0.00113 -0.00204 0.00911 0.02444 45 18 H 1S 0.00048 0.00013 0.62106 -0.31747 -0.54035 46 19 H 1S 0.00013 0.00048 -0.04029 -0.02001 -0.03310 47 20 H 1S 0.00028 0.00027 0.02947 0.03566 -0.01120 48 21 H 1S 0.00000 0.00000 0.02563 0.01773 -0.00933 49 22 O 1S 0.00015 -0.00042 0.08969 0.17613 -0.10402 50 1PX 0.00059 0.00033 -0.24169 -0.08488 0.17983 51 1PY 0.00016 -0.00074 0.17318 0.21839 0.00776 52 1PZ -0.00027 0.00048 -0.30529 -0.45060 0.22395 53 23 O 1S -0.00042 0.00014 0.01889 -0.02597 0.03293 54 1PX 0.00033 0.00060 -0.00939 -0.18562 0.02939 55 1PY 0.00075 -0.00015 0.06802 0.02075 0.03652 56 1PZ 0.00047 -0.00027 -0.01047 0.10530 0.04063 36 37 38 39 40 36 1PZ 0.93526 37 16 C 1S -0.01311 1.11921 38 1PX -0.36764 -0.08192 0.98863 39 1PY 0.03188 0.02585 -0.06499 0.97830 40 1PZ 0.44991 -0.10887 -0.11563 -0.08462 0.93529 41 17 C 1S 0.03102 0.01956 0.02658 0.04744 0.03101 42 1PX 0.01089 -0.00074 -0.00422 -0.01576 0.01093 43 1PY 0.05434 0.04290 -0.04801 -0.01537 -0.05434 44 1PZ 0.00176 -0.00205 0.00915 -0.02443 0.00178 45 18 H 1S -0.40254 -0.04029 -0.02001 0.03308 -0.01988 46 19 H 1S -0.01985 0.62106 -0.31790 0.53998 -0.40268 47 20 H 1S 0.03242 0.02947 0.03566 0.01123 0.03242 48 21 H 1S 0.03898 0.02563 0.01773 0.00935 0.03897 49 22 O 1S 0.22186 0.01889 -0.02593 -0.03296 -0.02955 50 1PX -0.45867 -0.00936 -0.18559 -0.02951 0.11029 51 1PY 0.26977 -0.06803 -0.02084 0.03647 -0.01498 52 1PZ -0.30273 -0.01044 0.10532 -0.04061 -0.13470 53 23 O 1S -0.02956 0.08970 0.17607 0.10422 0.22182 54 1PX 0.11025 -0.24159 -0.08464 -0.18007 -0.45847 55 1PY 0.01498 -0.17346 -0.21862 0.00732 -0.27019 56 1PZ -0.13473 -0.30521 -0.45037 -0.22436 -0.30248 41 42 43 44 45 41 17 C 1S 1.12958 42 1PX 0.08042 1.02292 43 1PY 0.00005 0.00009 0.69040 44 1PZ 0.11596 -0.10438 0.00002 0.95411 45 18 H 1S 0.04941 -0.03718 -0.07566 -0.05282 0.81486 46 19 H 1S 0.04941 -0.03723 0.07562 -0.05285 0.02467 47 20 H 1S 0.56202 0.79682 0.00024 -0.07878 -0.00225 48 21 H 1S 0.56190 -0.33881 0.00004 0.72496 -0.00099 49 22 O 1S 0.05929 -0.08760 -0.23537 -0.12342 -0.00829 50 1PX 0.11997 0.01115 -0.23639 -0.13224 0.01266 51 1PY 0.33576 -0.29765 -0.46043 -0.42112 -0.03775 52 1PZ 0.16848 -0.13369 -0.34054 -0.08408 0.01128 53 23 O 1S 0.05929 -0.08775 0.23526 -0.12352 0.02525 54 1PX 0.12018 0.01081 0.23661 -0.13260 -0.03726 55 1PY -0.33561 0.29789 -0.45979 0.42118 -0.04998 56 1PZ 0.16861 -0.13402 0.34062 -0.08438 -0.04758 46 47 48 49 50 46 19 H 1S 0.81484 47 20 H 1S -0.00225 0.86991 48 21 H 1S -0.00099 -0.05745 0.86752 49 22 O 1S 0.02525 0.00007 0.00231 1.85888 50 1PX -0.03727 -0.06063 0.06698 0.06471 1.65941 51 1PY 0.04993 -0.04478 -0.04067 -0.25516 -0.00950 52 1PZ -0.04761 0.04866 -0.05029 0.07037 -0.32087 53 23 O 1S -0.00829 0.00007 0.00231 0.02510 0.03046 54 1PX 0.01265 -0.06065 0.06695 0.03045 0.02785 55 1PY 0.03777 0.04477 0.04069 0.00379 -0.01989 56 1PZ 0.01127 0.04864 -0.05031 0.04324 -0.04816 51 52 53 54 55 51 1PY 1.38848 52 1PZ -0.03830 1.48987 53 23 O 1S -0.00376 0.04324 1.85888 54 1PX 0.01978 -0.04816 0.06457 1.65938 55 1PY 0.16112 -0.02565 0.25522 0.00952 1.38853 56 1PZ 0.02556 0.01275 0.07026 -0.32089 0.03815 56 56 1PZ 1.48987 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10235 2 1PX 0.00000 1.03229 3 1PY 0.00000 0.00000 0.99130 4 1PZ 0.00000 0.00000 0.00000 1.03709 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10236 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 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 6 7 8 9 10 6 1PX 1.03213 7 1PY 0.00000 0.99129 8 1PZ 0.00000 0.00000 1.03728 9 3 C 1S 0.00000 0.00000 0.00000 1.11203 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98490 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 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 11 12 13 14 15 11 1PY 1.05146 12 1PZ 0.00000 0.97917 13 4 C 1S 0.00000 0.00000 1.08208 14 1PX 0.00000 0.00000 0.00000 1.10487 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99711 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 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 16 17 18 19 20 16 1PZ 1.07080 17 5 C 1S 0.00000 1.08208 18 1PX 0.00000 0.00000 1.10452 19 1PY 0.00000 0.00000 0.00000 0.99708 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07122 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 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 21 22 23 24 25 21 6 C 1S 1.11203 22 1PX 0.00000 0.98493 23 1PY 0.00000 0.00000 1.05146 24 1PZ 0.00000 0.00000 0.00000 0.97915 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85998 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 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 26 27 28 29 30 26 8 H 1S 0.85998 27 9 H 1S 0.00000 0.86607 28 10 H 1S 0.00000 0.00000 0.86662 29 11 H 1S 0.00000 0.00000 0.00000 0.86667 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86606 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 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 31 32 33 34 35 31 13 H 1S 0.86157 32 14 H 1S 0.00000 0.86168 33 15 C 1S 0.00000 0.00000 1.11921 34 1PX 0.00000 0.00000 0.00000 0.98861 35 1PY 0.00000 0.00000 0.00000 0.00000 0.97845 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 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 36 37 38 39 40 36 1PZ 0.93526 37 16 C 1S 0.00000 1.11921 38 1PX 0.00000 0.00000 0.98863 39 1PY 0.00000 0.00000 0.00000 0.97830 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.93529 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 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 17 C 1S 1.12958 42 1PX 0.00000 1.02292 43 1PY 0.00000 0.00000 0.69040 44 1PZ 0.00000 0.00000 0.00000 0.95411 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.81486 46 19 H 1S 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 19 H 1S 0.81484 47 20 H 1S 0.00000 0.86991 48 21 H 1S 0.00000 0.00000 0.86752 49 22 O 1S 0.00000 0.00000 0.00000 1.85888 50 1PX 0.00000 0.00000 0.00000 0.00000 1.65941 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 1.38848 52 1PZ 0.00000 1.48987 53 23 O 1S 0.00000 0.00000 1.85888 54 1PX 0.00000 0.00000 0.00000 1.65938 55 1PY 0.00000 0.00000 0.00000 0.00000 1.38853 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.48987 Gross orbital populations: 1 1 1 C 1S 1.10235 2 1PX 1.03229 3 1PY 0.99130 4 1PZ 1.03709 5 2 C 1S 1.10236 6 1PX 1.03213 7 1PY 0.99129 8 1PZ 1.03728 9 3 C 1S 1.11203 10 1PX 0.98490 11 1PY 1.05146 12 1PZ 0.97917 13 4 C 1S 1.08208 14 1PX 1.10487 15 1PY 0.99711 16 1PZ 1.07080 17 5 C 1S 1.08208 18 1PX 1.10452 19 1PY 0.99708 20 1PZ 1.07122 21 6 C 1S 1.11203 22 1PX 0.98493 23 1PY 1.05146 24 1PZ 0.97915 25 7 H 1S 0.85998 26 8 H 1S 0.85998 27 9 H 1S 0.86607 28 10 H 1S 0.86662 29 11 H 1S 0.86667 30 12 H 1S 0.86606 31 13 H 1S 0.86157 32 14 H 1S 0.86168 33 15 C 1S 1.11921 34 1PX 0.98861 35 1PY 0.97845 36 1PZ 0.93526 37 16 C 1S 1.11921 38 1PX 0.98863 39 1PY 0.97830 40 1PZ 0.93529 41 17 C 1S 1.12958 42 1PX 1.02292 43 1PY 0.69040 44 1PZ 0.95411 45 18 H 1S 0.81486 46 19 H 1S 0.81484 47 20 H 1S 0.86991 48 21 H 1S 0.86752 49 22 O 1S 1.85888 50 1PX 1.65941 51 1PY 1.38848 52 1PZ 1.48987 53 23 O 1S 1.85888 54 1PX 1.65938 55 1PY 1.38853 56 1PZ 1.48987 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163053 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127555 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254850 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.254905 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127569 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859979 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859977 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866072 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866618 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866667 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866065 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861569 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861682 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.021539 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.021422 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.797009 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814856 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 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 H 0.814841 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.869915 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867524 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.396640 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.396656 Mulliken charges: 1 1 C -0.163036 2 C -0.163053 3 C -0.127555 4 C -0.254850 5 C -0.254905 6 C -0.127569 7 H 0.140021 8 H 0.140023 9 H 0.133928 10 H 0.133382 11 H 0.133333 12 H 0.133935 13 H 0.138431 14 H 0.138318 15 C -0.021539 16 C -0.021422 17 C 0.202991 18 H 0.185144 19 H 0.185159 20 H 0.130085 21 H 0.132476 22 O -0.396640 23 O -0.396656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023015 2 C -0.023031 3 C 0.006373 4 C 0.016850 5 C 0.016859 6 C 0.006366 15 C 0.163605 16 C 0.163737 17 C 0.465552 22 O -0.396640 23 O -0.396656 APT charges: 1 1 C -0.163036 2 C -0.163053 3 C -0.127555 4 C -0.254850 5 C -0.254905 6 C -0.127569 7 H 0.140021 8 H 0.140023 9 H 0.133928 10 H 0.133382 11 H 0.133333 12 H 0.133935 13 H 0.138431 14 H 0.138318 15 C -0.021539 16 C -0.021422 17 C 0.202991 18 H 0.185144 19 H 0.185159 20 H 0.130085 21 H 0.132476 22 O -0.396640 23 O -0.396656 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023015 2 C -0.023031 3 C 0.006373 4 C 0.016850 5 C 0.016859 6 C 0.006366 15 C 0.163605 16 C 0.163737 17 C 0.465552 22 O -0.396640 23 O -0.396656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8726 Y= 0.0001 Z= -0.8204 Tot= 1.1977 N-N= 3.607292094868D+02 E-N=-6.454715039842D+02 KE=-3.713612683375D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176865 -1.008461 2 O -1.071746 -1.115337 3 O -1.066924 -0.858716 4 O -0.975834 -0.928204 5 O -0.953993 -0.994817 6 O -0.948974 -0.985811 7 O -0.881860 -0.795644 8 O -0.810620 -0.722672 9 O -0.798770 -0.821167 10 O -0.760231 -0.786402 11 O -0.656945 -0.597409 12 O -0.633785 -0.622468 13 O -0.627013 -0.593540 14 O -0.588653 -0.651763 15 O -0.578641 -0.479443 16 O -0.574407 -0.507426 17 O -0.573370 -0.582874 18 O -0.534259 -0.496547 19 O -0.510704 -0.533133 20 O -0.503299 -0.436537 21 O -0.490192 -0.324364 22 O -0.485268 -0.506574 23 O -0.462860 -0.442856 24 O -0.462754 -0.482579 25 O -0.457231 -0.317054 26 O -0.428376 -0.446913 27 O -0.417008 -0.443575 28 O -0.412677 -0.450065 29 O -0.321351 -0.379976 30 O -0.316963 -0.255737 31 V 0.022880 -0.301518 32 V 0.032190 -0.251491 33 V 0.054581 -0.180186 34 V 0.076582 -0.141256 35 V 0.082435 -0.261576 36 V 0.104518 -0.126047 37 V 0.145732 -0.211860 38 V 0.152717 -0.222087 39 V 0.157019 -0.099338 40 V 0.169962 -0.200895 41 V 0.170991 -0.218041 42 V 0.179717 -0.268846 43 V 0.182634 -0.196445 44 V 0.187450 -0.243366 45 V 0.194274 -0.268778 46 V 0.204925 -0.217733 47 V 0.206470 -0.247367 48 V 0.212130 -0.215997 49 V 0.216752 -0.259129 50 V 0.217204 -0.243920 51 V 0.221946 -0.265444 52 V 0.228780 -0.257969 53 V 0.232440 -0.255523 54 V 0.236016 -0.236382 55 V 0.242284 -0.194120 56 V 0.242383 -0.226676 Total kinetic energy from orbitals=-3.713612683375D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.453 0.005 77.951 24.594 -0.008 53.046 This type of calculation cannot be archived. ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 8 minutes 12.9 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 15 16:44:16 2017.