Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4600. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=4,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=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=4,42=200,44=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 -0.81342 0.70583 1.46671 C -1.10296 1.36642 0.28697 C -2.08289 0.77872 -0.70722 C -2.0827 -0.77894 -0.70722 C -1.10273 -1.36639 0.28711 C -0.81338 -0.70562 1.4668 H -0.36982 1.24552 2.29959 H -0.96412 2.44536 0.23824 H -3.08795 1.13964 -0.44879 H -3.0877 -1.14013 -0.44898 H -0.96376 -2.44532 0.23853 H -0.36981 -1.24514 2.29981 C 0.75587 0.69165 -0.8902 C 2.58726 0.00002 0.20772 C 0.75573 -0.69172 -0.89001 H 0.45048 1.34619 -1.69502 H 3.4947 -0.00004 -0.42198 H 2.85506 0.00009 1.268 H 0.45055 -1.34627 -1.69491 O 1.79712 1.14408 -0.08334 O 1.79707 -1.14404 -0.08316 H -1.88264 -1.17184 -1.71317 H -1.88316 1.17167 -1.71321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= 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 -0.813423 0.705831 1.466711 2 6 0 -1.102955 1.366422 0.286971 3 6 0 -2.082888 0.778720 -0.707224 4 6 0 -2.082695 -0.778942 -0.707222 5 6 0 -1.102729 -1.366386 0.287106 6 6 0 -0.813377 -0.705615 1.466802 7 1 0 -0.369815 1.245522 2.299587 8 1 0 -0.964117 2.445362 0.238243 9 1 0 -3.087948 1.139644 -0.448794 10 1 0 -3.087704 -1.140131 -0.448978 11 1 0 -0.963763 -2.445316 0.238525 12 1 0 -0.369806 -1.245135 2.299811 13 6 0 0.755866 0.691652 -0.890202 14 6 0 2.587258 0.000017 0.207717 15 6 0 0.755727 -0.691717 -0.890014 16 1 0 0.450475 1.346190 -1.695024 17 1 0 3.494701 -0.000039 -0.421983 18 1 0 2.855060 0.000088 1.267995 19 1 0 0.450553 -1.346267 -1.694908 20 8 0 1.797116 1.144083 -0.083339 21 8 0 1.797067 -1.144039 -0.083158 22 1 0 -1.882644 -1.171839 -1.713165 23 1 0 -1.883157 1.171674 -1.713207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382749 0.000000 3 C 2.518501 1.514624 0.000000 4 C 2.922599 2.559472 1.557662 0.000000 5 C 2.401926 2.732808 2.559469 1.514633 0.000000 6 C 1.411446 2.401915 2.922550 2.518517 1.382760 7 H 1.087077 2.145398 3.491910 4.009154 3.377766 8 H 2.134903 1.088927 2.218840 3.541364 3.814580 9 H 3.005132 2.129079 1.098726 2.181351 3.280675 10 H 3.499971 3.280801 2.181361 1.098722 2.129116 11 H 3.385376 3.814586 3.541368 2.218839 1.088927 12 H 2.167284 3.377760 4.009102 3.491930 2.145428 13 C 2.831591 2.301362 2.845977 3.202118 3.012632 14 C 3.694302 3.935863 4.822215 4.822069 3.935653 15 C 3.157455 3.012628 3.202082 2.845639 2.301010 16 H 3.464688 2.518305 2.777715 3.450926 3.701263 17 H 4.756611 4.848533 5.638912 5.638741 4.848306 18 H 3.741033 4.300600 5.375043 5.374923 4.300406 19 H 3.975497 3.701339 3.451002 2.777540 2.518227 20 O 3.067513 2.932060 3.946790 4.374950 3.853412 21 O 3.555105 3.853510 4.374987 3.946556 2.931783 22 H 3.844540 3.324339 2.203791 1.098321 2.155737 23 H 3.387214 2.155772 1.098320 2.203798 3.324465 6 7 8 9 10 6 C 0.000000 7 H 2.167306 0.000000 8 H 3.385371 2.458038 0.000000 9 H 3.499737 3.866918 2.586035 0.000000 10 H 3.005259 4.542342 4.223465 2.279775 0.000000 11 H 2.134910 4.268845 4.890678 4.223329 2.585980 12 H 1.087079 2.490657 4.268845 4.542059 3.867019 13 C 3.157586 3.427635 2.703189 3.894925 4.280553 14 C 3.694256 3.830337 4.311949 5.825609 5.825494 15 C 2.831406 3.897858 3.751279 4.280467 3.894554 16 H 3.975471 4.079207 2.635673 3.757152 4.500348 17 H 4.756562 4.888031 5.128054 6.680634 6.680464 18 H 3.740985 3.607646 4.650362 6.290095 6.290035 19 H 3.464731 4.831808 4.484954 4.500394 3.756873 20 O 3.555136 3.222455 3.069389 4.898717 5.404886 21 O 3.067411 4.010343 4.539960 5.404838 4.898452 22 H 3.387165 4.922851 4.211393 2.897300 1.746810 23 H 3.844620 4.289309 2.505010 1.746793 2.897180 11 12 13 14 15 11 H 0.000000 12 H 2.458072 0.000000 13 C 3.751229 3.898008 0.000000 14 C 4.311653 3.830338 2.244500 0.000000 15 C 2.702842 3.427547 1.383369 2.244552 0.000000 16 H 4.484886 4.831825 1.081398 3.162032 2.212303 17 H 5.127724 4.888030 2.863369 1.104525 2.863468 18 H 4.650077 3.607629 3.089125 1.093575 3.089142 19 H 2.635595 4.079338 2.212212 3.161957 1.081398 20 O 4.539806 4.010401 1.392811 1.420537 2.259508 21 O 3.069036 3.222437 2.259465 1.420519 1.392839 22 H 2.505031 4.289292 3.333407 5.004304 2.805191 23 H 4.211551 4.922957 2.805744 5.004732 3.333704 16 17 18 19 20 16 H 0.000000 17 H 3.563745 0.000000 18 H 4.046418 1.806977 0.000000 19 H 2.692457 3.563636 4.046371 0.000000 20 O 2.109933 2.074967 2.062541 3.257642 0.000000 21 O 3.257708 2.074970 2.062520 2.109913 2.288122 22 H 3.432819 5.652973 5.718966 2.339779 4.643324 23 H 2.340219 5.653453 5.719343 3.433157 4.025126 21 22 23 21 O 0.000000 22 H 4.024670 0.000000 23 H 4.643666 2.343513 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533766 0.9991143 0.9274883 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537146700190 1.333827286101 2.771682106091 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537146700190 1.333827286101 2.771682106091 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537146700190 1.333827286101 2.771682106091 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537146700190 1.333827286101 2.771682106091 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.084282886897 2.582163361950 0.542296598080 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.084282886897 2.582163361950 0.542296598080 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.084282886897 2.582163361950 0.542296598080 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.084282886897 2.582163361950 0.542296598080 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.936087885474 1.471567534201 -1.336459674604 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.936087885474 1.471567534201 -1.336459674604 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.936087885474 1.471567534201 -1.336459674604 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.936087885474 1.471567534201 -1.336459674604 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.935723168330 -1.471987053402 -1.336455895152 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.935723168330 -1.471987053402 -1.336455895152 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.935723168330 -1.471987053402 -1.336455895152 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.935723168330 -1.471987053402 -1.336455895152 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.083855808791 -2.582095331809 0.542551711108 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.083855808791 -2.582095331809 0.542551711108 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.083855808791 -2.582095331809 0.542551711108 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.083855808791 -2.582095331809 0.542551711108 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.537059772788 -1.333419105256 2.771854071169 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.537059772788 -1.333419105256 2.771854071169 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.537059772788 -1.333419105256 2.771854071169 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.537059772788 -1.333419105256 2.771854071169 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.698849069833 2.353695472484 4.345589648744 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.698849069833 2.353695472484 4.345589648744 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -1.821917090059 4.621064475766 0.450214023077 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -1.821917090059 4.621064475766 0.450214023077 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -5.835376032592 2.153615048986 -0.848097750082 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -5.835376032592 2.153615048986 -0.848097750082 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.834914939416 -2.154535345613 -0.848445459691 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.834914939416 -2.154535345613 -0.848445459691 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.821248127008 -4.620977548363 0.450746925847 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.821248127008 -4.620977548363 0.450746925847 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.698832062298 -2.352964148471 4.346012947398 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.698832062298 -2.352964148471 4.346012947398 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.428379733160 1.307032859263 -1.682237982947 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.428379733160 1.307032859263 -1.682237982947 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.428379733160 1.307032859263 -1.682237982947 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.428379733160 1.307032859263 -1.682237982947 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 4.889209055117 0.000032125344 0.392528243145 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 4.889209055117 0.000032125344 0.392528243145 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 4.889209055117 0.000032125344 0.392528243145 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 4.889209055117 0.000032125344 0.392528243145 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 1.428117061227 -1.307155691461 -1.681882714434 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 46 SP 3 bf 134 - 137 1.428117061227 -1.307155691461 -1.681882714434 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 47 SP 1 bf 138 - 141 1.428117061227 -1.307155691461 -1.681882714434 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 1.428117061227 -1.307155691461 -1.681882714434 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 0.851274379712 2.543930422829 -3.203131148668 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 0.851274379712 2.543930422829 -3.203131148668 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 6.604027806322 -0.000073699319 -0.797432302733 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 6.604027806322 -0.000073699319 -0.797432302733 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 5.395281492956 0.000166295900 2.396163287868 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 5.395281492956 0.000166295900 2.396163287868 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.851421778350 -2.544075931742 -3.202911940437 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.851421778350 -2.544075931742 -3.202911940437 0.1612777588D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396057069027 2.162003543290 -0.157487886189 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.396057069027 2.162003543290 -0.157487886189 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.396057069027 2.162003543290 -0.157487886189 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396057069027 2.162003543290 -0.157487886189 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.395964472446 -2.161920395340 -0.157145845759 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 3.395964472446 -2.161920395340 -0.157145845759 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 3.395964472446 -2.161920395340 -0.157145845759 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.395964472446 -2.161920395340 -0.157145845759 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.557681565720 -2.214454781835 -3.237412670445 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -3.557681565720 -2.214454781835 -3.237412670445 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.558650995227 2.214142977023 -3.237492038943 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -3.558650995227 2.214142977023 -3.237492038943 0.1612777588D+00 0.1000000000D+01 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1520434689 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586530 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.08D-02 3.70D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.70D-07 6.72D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.98D-10 2.39D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.54D-13 6.13D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.07D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does 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 -- -19.16816 -19.16814 -10.28603 -10.23737 -10.23676 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18499 -10.18497 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00642 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64147 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52882 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27466 -0.19647 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00463 0.01544 0.08100 0.10931 0.11269 Alpha virt. eigenvalues -- 0.11963 0.13059 0.13383 0.14565 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24291 0.24319 0.24790 Alpha virt. eigenvalues -- 0.30576 0.31744 0.32869 0.37587 0.43553 Alpha virt. eigenvalues -- 0.47077 0.48270 0.48731 0.50574 0.53040 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57364 0.58251 Alpha virt. eigenvalues -- 0.58293 0.60596 0.62646 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69175 0.72547 0.73814 0.74715 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81306 0.82473 0.83567 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85909 0.86661 0.88228 Alpha virt. eigenvalues -- 0.88806 0.89109 0.89725 0.90402 0.91951 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05349 1.07608 1.12047 1.12966 1.14029 Alpha virt. eigenvalues -- 1.14809 1.19964 1.20297 1.25151 1.29007 Alpha virt. eigenvalues -- 1.31434 1.32934 1.39989 1.41493 1.44137 Alpha virt. eigenvalues -- 1.46295 1.48675 1.53316 1.56382 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64401 1.67987 1.73242 1.74682 Alpha virt. eigenvalues -- 1.75980 1.79214 1.85800 1.87092 1.89380 Alpha virt. eigenvalues -- 1.89863 1.94419 1.96127 1.96314 1.98886 Alpha virt. eigenvalues -- 2.01312 2.01544 2.02324 2.05924 2.07782 Alpha virt. eigenvalues -- 2.09880 2.11358 2.18129 2.18379 2.23783 Alpha virt. eigenvalues -- 2.26187 2.27818 2.27960 2.31630 2.31864 Alpha virt. eigenvalues -- 2.37241 2.41463 2.44862 2.45990 2.46407 Alpha virt. eigenvalues -- 2.48236 2.51086 2.55044 2.59081 2.63369 Alpha virt. eigenvalues -- 2.64876 2.67412 2.69191 2.70149 2.75474 Alpha virt. eigenvalues -- 2.76763 2.80349 2.88873 2.89672 2.94341 Alpha virt. eigenvalues -- 3.13279 3.13761 4.01192 4.12434 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28834 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50898 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28603 -10.23737 -10.23676 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 2 2S 0.00007 -0.00004 -0.00003 -0.00021 0.00032 3 2PX 0.00007 0.00000 -0.00004 -0.00009 0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00083 0.00050 0.00056 0.00021 -0.00042 7 3PX -0.00009 0.00004 0.00004 0.00015 -0.00041 8 3PY 0.00025 -0.00015 0.00012 -0.00018 0.00110 9 3PZ 0.00031 -0.00012 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 -0.00001 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ -0.00002 0.00000 0.00002 -0.00003 0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 16 2 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00025 17 2S -0.00014 -0.00001 0.00008 -0.00040 0.00093 18 2PX 0.00005 0.00002 0.00004 -0.00007 0.00005 19 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 21 3S 0.00103 -0.00008 -0.00054 0.00145 -0.00417 22 3PX -0.00012 -0.00009 -0.00018 0.00078 -0.00116 23 3PY -0.00042 0.00006 0.00038 -0.00028 0.00133 24 3PZ -0.00029 -0.00014 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 29 4XZ 0.00001 -0.00001 -0.00002 -0.00009 0.00009 30 4YZ 0.00002 0.00001 0.00002 0.00000 -0.00001 31 3 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 32 2S 0.00013 -0.00001 -0.00005 -0.00009 0.00007 33 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 34 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 35 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 36 3S -0.00095 0.00011 0.00003 0.00020 0.00052 37 3PX -0.00046 0.00010 0.00022 0.00031 -0.00031 38 3PY 0.00008 -0.00015 -0.00017 0.00004 -0.00019 39 3PZ -0.00017 -0.00002 0.00006 -0.00029 0.00051 40 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 41 4YY 0.00003 0.00001 -0.00003 -0.00005 0.00004 42 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 43 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 44 4XZ -0.00003 0.00000 0.00002 -0.00002 0.00001 45 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 47 2S -0.00005 0.00012 -0.00005 -0.00009 -0.00007 48 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 49 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 50 2PZ 0.00000 -0.00002 0.00000 0.00005 -0.00002 51 3S 0.00037 -0.00089 0.00003 0.00021 -0.00052 52 3PX 0.00022 -0.00042 0.00022 0.00031 0.00031 53 3PY 0.00017 -0.00004 0.00017 -0.00003 -0.00019 54 3PZ 0.00003 -0.00017 0.00006 -0.00028 -0.00052 55 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 56 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 57 4ZZ 0.00000 0.00002 -0.00002 -0.00003 -0.00003 58 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 59 4XZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 60 4YZ 0.00000 0.00000 0.00002 -0.00002 -0.00005 61 5 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 62 2S 0.00003 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22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 3S 0.76067 177 3PX 0.00000 0.23560 178 3PY 0.00000 0.00000 0.27449 179 3PZ 0.00000 0.00000 0.00000 0.33561 180 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 181 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 182 4ZZ -0.00754 0.00000 0.00000 0.00000 0.00001 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00005 0.00014 0.00000 -0.00006 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 4YY 0.00293 182 4ZZ -0.00010 0.00115 183 4XY 0.00000 0.00000 0.00154 184 4XZ 0.00000 0.00000 0.00000 0.00055 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.21677 187 2S 0.11804 0.17242 188 23 H 1S -0.00004 -0.00166 0.21677 189 2S -0.00166 -0.00813 0.11803 0.17240 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70787 3 2PX 0.60701 4 2PY 0.74878 5 2PZ 0.72125 6 3S 0.49776 7 3PX 0.40276 8 3PY 0.20001 9 3PZ 0.21540 10 4XX -0.01974 11 4YY 0.00166 12 4ZZ 0.00311 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70376 18 2PX 0.60229 19 2PY 0.72573 20 2PZ 0.69715 21 3S 0.58674 22 3PX 0.33969 23 3PY 0.24541 24 3PZ 0.24622 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99218 32 2S 0.68146 33 2PX 0.70886 34 2PY 0.68425 35 2PZ 0.71025 36 3S 0.58577 37 3PX 0.31163 38 3PY 0.27241 39 3PZ 0.30476 40 4XX 0.00442 41 4YY -0.00230 42 4ZZ 0.00462 43 4XY 0.00713 44 4XZ 0.00535 45 4YZ 0.00752 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70887 49 2PY 0.68425 50 2PZ 0.71024 51 3S 0.58576 52 3PX 0.31161 53 3PY 0.27243 54 3PZ 0.30475 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00536 60 4YZ 0.00752 61 5 C 1S 1.99262 62 2S 0.70375 63 2PX 0.60229 64 2PY 0.72574 65 2PZ 0.69715 66 3S 0.58676 67 3PX 0.33968 68 3PY 0.24543 69 3PZ 0.24619 70 4XX -0.01606 71 4YY 0.01166 72 4ZZ -0.00554 73 4XY 0.00345 74 4XZ 0.00783 75 4YZ 0.00693 76 6 C 1S 1.99196 77 2S 0.70787 78 2PX 0.60700 79 2PY 0.74877 80 2PZ 0.72126 81 3S 0.49776 82 3PX 0.40278 83 3PY 0.20001 84 3PZ 0.21537 85 4XX -0.01974 86 4YY 0.00166 87 4ZZ 0.00312 88 4XY 0.00646 89 4XZ 0.00532 90 4YZ 0.01200 91 7 H 1S 0.53326 92 2S 0.34345 93 8 H 1S 0.53316 94 2S 0.34212 95 9 H 1S 0.52925 96 2S 0.32172 97 10 H 1S 0.52925 98 2S 0.32172 99 11 H 1S 0.53316 100 2S 0.34211 101 12 H 1S 0.53326 102 2S 0.34345 103 13 C 1S 1.99220 104 2S 0.70368 105 2PX 0.60646 106 2PY 0.75459 107 2PZ 0.64392 108 3S 0.48902 109 3PX 0.27373 110 3PY 0.17606 111 3PZ 0.24780 112 4XX -0.00674 113 4YY 0.00492 114 4ZZ -0.00147 115 4XY 0.01212 116 4XZ 0.01183 117 4YZ 0.01347 118 14 C 1S 1.99194 119 2S 0.71161 120 2PX 0.67636 121 2PY 0.53363 122 2PZ 0.77479 123 3S 0.44898 124 3PX 0.18884 125 3PY 0.10121 126 3PZ 0.28841 127 4XX 0.00763 128 4YY 0.00402 129 4ZZ 0.01051 130 4XY 0.02512 131 4XZ 0.01631 132 4YZ 0.01271 133 15 C 1S 1.99220 134 2S 0.70368 135 2PX 0.60647 136 2PY 0.75458 137 2PZ 0.64391 138 3S 0.48905 139 3PX 0.27374 140 3PY 0.17607 141 3PZ 0.24778 142 4XX -0.00674 143 4YY 0.00492 144 4ZZ -0.00147 145 4XY 0.01211 146 4XZ 0.01183 147 4YZ 0.01347 148 16 H 1S 0.52886 149 2S 0.31106 150 17 H 1S 0.54065 151 2S 0.33332 152 18 H 1S 0.54105 153 2S 0.30638 154 19 H 1S 0.52886 155 2S 0.31107 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90469 159 2PY 0.96623 160 2PZ 1.04397 161 3S 1.01130 162 3PX 0.48638 163 3PY 0.56109 164 3PZ 0.60060 165 4XX 0.00298 166 4YY -0.00141 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 O 1S 1.99235 172 2S 0.89848 173 2PX 0.90467 174 2PY 0.96623 175 2PZ 1.04401 176 3S 1.01130 177 3PX 0.48636 178 3PY 0.56110 179 3PZ 0.60063 180 4XX 0.00298 181 4YY -0.00142 182 4ZZ -0.00756 183 4XY 0.00877 184 4XZ 0.00462 185 4YZ 0.00584 186 22 H 1S 0.53342 187 2S 0.33924 188 23 H 1S 0.53342 189 2S 0.33924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863734 0.567637 -0.024793 -0.030120 -0.040449 0.513778 2 C 0.567637 4.996694 0.371249 -0.035088 -0.023078 -0.040458 3 C -0.024793 0.371249 5.075066 0.329142 -0.035088 -0.030118 4 C -0.030120 -0.035088 0.329142 5.075089 0.371243 -0.024791 5 C -0.040449 -0.023078 -0.035088 0.371243 4.996706 0.567616 6 C 0.513778 -0.040458 -0.030118 -0.024791 0.567616 4.863767 7 H 0.366955 -0.049074 0.005622 -0.000116 0.005862 -0.050072 8 H -0.038391 0.361726 -0.053195 0.005215 0.000197 0.007059 9 H -0.005806 -0.034294 0.368641 -0.035156 0.002205 0.001827 10 H 0.001826 0.002206 -0.035152 0.368636 -0.034286 -0.005803 11 H 0.007059 0.000197 0.005215 -0.053193 0.361727 -0.038390 12 H -0.050074 0.005863 -0.000116 0.005622 -0.049073 0.366953 13 C -0.014266 0.108600 -0.016311 -0.008672 -0.005105 -0.027138 14 C 0.002093 0.001061 0.000003 0.000003 0.001062 0.002095 15 C -0.027134 -0.005091 -0.008674 -0.016336 0.108641 -0.014282 16 H -0.000244 -0.025362 -0.002064 0.000177 0.001566 0.001155 17 H 0.000173 -0.000104 0.000003 0.000003 -0.000104 0.000173 18 H -0.000027 0.000223 -0.000003 -0.000003 0.000223 -0.000027 19 H 0.001155 0.001566 0.000177 -0.002068 -0.025378 -0.000241 20 O 0.001622 -0.020441 0.000367 0.000172 -0.000063 0.002496 21 O 0.002495 -0.000063 0.000172 0.000367 -0.020454 0.001622 22 H 0.000900 0.001628 -0.028744 0.356907 -0.037714 0.003488 23 H 0.003488 -0.037702 0.356915 -0.028744 0.001630 0.000899 7 8 9 10 11 12 1 C 0.366955 -0.038391 -0.005806 0.001826 0.007059 -0.050074 2 C -0.049074 0.361726 -0.034294 0.002206 0.000197 0.005863 3 C 0.005622 -0.053195 0.368641 -0.035152 0.005215 -0.000116 4 C -0.000116 0.005215 -0.035156 0.368636 -0.053193 0.005622 5 C 0.005862 0.000197 0.002205 -0.034286 0.361727 -0.049073 6 C -0.050072 0.007059 0.001827 -0.005803 -0.038390 0.366953 7 H 0.612036 -0.007912 -0.000064 -0.000002 -0.000146 -0.007056 8 H -0.007912 0.610162 -0.000541 -0.000109 -0.000003 -0.000146 9 H -0.000064 -0.000541 0.601478 -0.010678 -0.000109 -0.000002 10 H -0.000002 -0.000109 -0.010678 0.601476 -0.000543 -0.000064 11 H -0.000146 -0.000003 -0.000109 -0.000543 0.610154 -0.007911 12 H -0.007056 -0.000146 -0.000002 -0.000064 -0.007911 0.612041 13 C 0.000045 -0.008918 0.002105 0.000388 0.000945 0.000247 14 C 0.000109 -0.000074 0.000000 0.000000 -0.000074 0.000109 15 C 0.000247 0.000944 0.000388 0.002107 -0.008925 0.000045 16 H -0.000105 0.000007 -0.000275 0.000014 -0.000045 0.000012 17 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000002 18 H 0.000088 0.000003 0.000000 0.000000 0.000003 0.000088 19 H 0.000012 -0.000045 0.000014 -0.000275 0.000007 -0.000105 20 O 0.000456 0.000694 -0.000024 -0.000001 -0.000014 -0.000013 21 O -0.000013 -0.000014 -0.000001 -0.000024 0.000695 0.000456 22 H 0.000016 -0.000165 0.004712 -0.043450 -0.001210 -0.000185 23 H -0.000185 -0.001213 -0.043452 0.004710 -0.000165 0.000016 13 14 15 16 17 18 1 C -0.014266 0.002093 -0.027134 -0.000244 0.000173 -0.000027 2 C 0.108600 0.001061 -0.005091 -0.025362 -0.000104 0.000223 3 C -0.016311 0.000003 -0.008674 -0.002064 0.000003 -0.000003 4 C -0.008672 0.000003 -0.016336 0.000177 0.000003 -0.000003 5 C -0.005105 0.001062 0.108641 0.001566 -0.000104 0.000223 6 C -0.027138 0.002095 -0.014282 0.001155 0.000173 -0.000027 7 H 0.000045 0.000109 0.000247 -0.000105 0.000002 0.000088 8 H -0.008918 -0.000074 0.000944 0.000007 0.000000 0.000003 9 H 0.002105 0.000000 0.000388 -0.000275 0.000000 0.000000 10 H 0.000388 0.000000 0.002107 0.000014 0.000000 0.000000 11 H 0.000945 -0.000074 -0.008925 -0.000045 0.000000 0.000003 12 H 0.000247 0.000109 0.000045 0.000012 0.000002 0.000088 13 C 4.925749 -0.062508 0.511457 0.363432 0.005054 0.005085 14 C -0.062508 4.653393 -0.062520 0.005513 0.344927 0.370047 15 C 0.511457 -0.062520 4.925820 -0.045552 0.005056 0.005084 16 H 0.363432 0.005513 -0.045552 0.566901 0.000720 -0.000316 17 H 0.005054 0.344927 0.005056 0.000720 0.685930 -0.067655 18 H 0.005085 0.370047 0.005084 -0.000316 -0.067655 0.603109 19 H -0.045549 0.005512 0.363410 -0.000241 0.000721 -0.000316 20 O 0.232658 0.265658 -0.040897 -0.034864 -0.050462 -0.034088 21 O -0.040897 0.265678 0.232640 0.002096 -0.050465 -0.034092 22 H 0.000464 -0.000011 -0.005290 -0.000511 0.000001 -0.000001 23 H -0.005285 -0.000011 0.000463 0.007906 0.000001 -0.000001 19 20 21 22 23 1 C 0.001155 0.001622 0.002495 0.000900 0.003488 2 C 0.001566 -0.020441 -0.000063 0.001628 -0.037702 3 C 0.000177 0.000367 0.000172 -0.028744 0.356915 4 C -0.002068 0.000172 0.000367 0.356907 -0.028744 5 C -0.025378 -0.000063 -0.020454 -0.037714 0.001630 6 C -0.000241 0.002496 0.001622 0.003488 0.000899 7 H 0.000012 0.000456 -0.000013 0.000016 -0.000185 8 H -0.000045 0.000694 -0.000014 -0.000165 -0.001213 9 H 0.000014 -0.000024 -0.000001 0.004712 -0.043452 10 H -0.000275 -0.000001 -0.000024 -0.043450 0.004710 11 H 0.000007 -0.000014 0.000695 -0.001210 -0.000165 12 H -0.000105 -0.000013 0.000456 -0.000185 0.000016 13 C -0.045549 0.232658 -0.040897 0.000464 -0.005285 14 C 0.005512 0.265658 0.265678 -0.000011 -0.000011 15 C 0.363410 -0.040897 0.232640 -0.005290 0.000463 16 H -0.000241 -0.034864 0.002096 -0.000511 0.007906 17 H 0.000721 -0.050462 -0.050465 0.000001 0.000001 18 H -0.000316 -0.034088 -0.034092 -0.000001 -0.000001 19 H 0.566943 0.002095 -0.034865 0.007914 -0.000510 20 O 0.002095 8.198836 -0.046006 -0.000004 0.000142 21 O -0.034865 -0.046006 8.198883 0.000142 -0.000004 22 H 0.007914 -0.000004 0.000142 0.625262 -0.011488 23 H -0.000510 0.000142 -0.000004 -0.011488 0.625241 Mulliken charges: 1 1 C -0.101613 2 C -0.147894 3 C -0.278314 4 C -0.278289 5 C -0.147883 6 C -0.101607 7 H 0.123296 8 H 0.124718 9 H 0.149030 10 H 0.149022 11 H 0.124727 12 H 0.123292 13 C 0.078420 14 C 0.207931 15 C 0.078398 16 H 0.160079 17 H 0.126027 18 H 0.152572 19 H 0.160067 20 O -0.478319 21 O -0.478347 22 H 0.127340 23 H 0.127347 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021684 2 C -0.023176 3 C -0.001937 4 C -0.001928 5 C -0.023157 6 C 0.021685 13 C 0.238499 14 C 0.486530 15 C 0.238465 20 O -0.478319 21 O -0.478347 APT charges: 1 1 C -0.457242 2 C -0.547871 3 C -0.929006 4 C -0.928904 5 C -0.547861 6 C -0.457291 7 H 0.484346 8 H 0.474776 9 H 0.582117 10 H 0.582132 11 H 0.474762 12 H 0.484361 13 C -0.367666 14 C -0.634880 15 C -0.367800 16 H 0.472019 17 H 0.553640 18 H 0.467044 19 H 0.472012 20 O -0.292985 21 O -0.293025 22 H 0.388606 23 H 0.388713 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027105 2 C -0.073094 3 C 0.041824 4 C 0.041835 5 C -0.073098 6 C 0.027070 13 C 0.104353 14 C 0.385805 15 C 0.104212 20 O -0.292985 21 O -0.293025 Electronic spatial extent (au): = 1485.1057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1273 Y= 0.0001 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5584 YY= -66.3031 ZZ= -62.1442 XY= 0.0002 XZ= 2.8265 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4435 YY= -2.3012 ZZ= 1.8577 XY= 0.0002 XZ= 2.8265 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7632 YYY= 0.0002 ZZZ= -0.9100 XYY= -4.0772 XXY= 0.0002 XXZ= 0.4511 XZZ= 11.0230 YZZ= 0.0015 YYZ= -2.8084 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8231 YYYY= -453.5224 ZZZZ= -374.8380 XXXY= 0.0026 XXXZ= 18.8519 YYYX= -0.0003 YYYZ= -0.0013 ZZZX= 10.4032 ZZZY= -0.0028 XXYY= -281.2066 XXZZ= -255.2180 YYZZ= -134.5036 XXYZ= 0.0005 YYXZ= 1.1905 ZZXY= -0.0002 N-N= 6.491520434689D+02 E-N=-2.463411943160D+03 KE= 4.958694859089D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168161 29.026279 2 O -19.168145 29.026338 3 O -10.286026 15.888300 4 O -10.237372 15.880863 5 O -10.236765 15.892188 6 O -10.185782 15.881681 7 O -10.185612 15.887782 8 O -10.184991 15.891110 9 O -10.184975 15.885286 10 O -10.169175 15.876564 11 O -10.168686 15.886139 12 O -1.102123 2.290484 13 O -1.006421 2.783786 14 O -0.830578 1.393790 15 O -0.761107 1.732948 16 O -0.735992 1.473508 17 O -0.729955 1.511921 18 O -0.641467 1.871458 19 O -0.607859 1.697565 20 O -0.606738 1.504374 21 O -0.585292 1.405896 22 O -0.528820 1.344206 23 O -0.500671 1.235565 24 O -0.494690 0.988572 25 O -0.470839 1.372443 26 O -0.453096 1.129835 27 O -0.451444 1.557999 28 O -0.439881 1.455865 29 O -0.408476 1.373786 30 O -0.397518 1.222887 31 O -0.388482 1.335426 32 O -0.379536 1.737783 33 O -0.362678 1.577147 34 O -0.351214 2.030840 35 O -0.345833 1.372192 36 O -0.328521 2.080574 37 O -0.322522 1.473913 38 O -0.317247 1.376098 39 O -0.274656 1.485512 40 O -0.196473 1.364420 41 O -0.190504 1.731419 42 V -0.004626 1.485826 43 V 0.015445 1.609496 44 V 0.080999 0.915232 45 V 0.109310 1.687639 46 V 0.112686 1.183609 47 V 0.119632 0.934041 48 V 0.130587 1.027856 49 V 0.133831 1.168755 50 V 0.145648 1.769591 51 V 0.154510 1.476142 52 V 0.169651 1.340506 53 V 0.171658 1.165519 54 V 0.175186 1.481224 55 V 0.180023 1.674382 56 V 0.197235 1.279975 57 V 0.202999 1.210175 58 V 0.212499 2.247252 59 V 0.242907 1.377309 60 V 0.243190 1.426400 61 V 0.247897 1.298371 62 V 0.305761 1.659868 63 V 0.317445 1.461567 64 V 0.328689 1.784175 65 V 0.375866 2.420695 66 V 0.435535 1.974919 67 V 0.470772 1.836080 68 V 0.482703 1.849458 69 V 0.487310 1.723767 70 V 0.505736 1.943423 71 V 0.530398 2.089598 72 V 0.534090 2.108393 73 V 0.546824 2.682761 74 V 0.570170 2.010509 75 V 0.573643 2.104927 76 V 0.582509 1.892887 77 V 0.582927 2.333419 78 V 0.605964 2.037546 79 V 0.626463 1.941569 80 V 0.646682 2.544755 81 V 0.651716 2.585784 82 V 0.680289 2.396509 83 V 0.691754 2.207534 84 V 0.725469 2.420022 85 V 0.738139 2.502956 86 V 0.747152 2.102136 87 V 0.763052 2.595256 88 V 0.804863 2.690020 89 V 0.813059 2.493697 90 V 0.824726 2.636041 91 V 0.835672 2.550273 92 V 0.847804 2.543682 93 V 0.849123 2.717514 94 V 0.859088 2.467516 95 V 0.866611 2.758893 96 V 0.882278 2.477064 97 V 0.888060 2.763379 98 V 0.891089 2.716598 99 V 0.897254 2.421200 100 V 0.904017 2.640616 101 V 0.919511 2.645708 102 V 0.950543 2.581683 103 V 0.962277 2.723166 104 V 0.973374 2.502753 105 V 0.985596 2.700960 106 V 1.011357 2.627619 107 V 1.053485 2.444104 108 V 1.076085 2.863519 109 V 1.120475 2.670353 110 V 1.129660 2.448978 111 V 1.140293 2.491326 112 V 1.148091 2.912105 113 V 1.199640 2.731803 114 V 1.202975 2.409832 115 V 1.251513 2.442961 116 V 1.290073 2.615040 117 V 1.314341 3.087989 118 V 1.329342 2.513875 119 V 1.399894 2.550839 120 V 1.414934 2.593651 121 V 1.441368 2.613692 122 V 1.462953 2.614827 123 V 1.486754 2.665621 124 V 1.533164 2.751303 125 V 1.563819 2.815692 126 V 1.584148 2.784627 127 V 1.628999 2.826467 128 V 1.644013 2.794573 129 V 1.679871 2.875167 130 V 1.732417 2.883804 131 V 1.746819 2.873332 132 V 1.759799 3.108704 133 V 1.792143 3.008176 134 V 1.858005 3.081145 135 V 1.870923 3.167542 136 V 1.893804 3.375320 137 V 1.898635 3.266164 138 V 1.944187 3.272844 139 V 1.961272 3.454133 140 V 1.963136 3.439717 141 V 1.988863 3.731011 142 V 2.013119 3.677702 143 V 2.015439 3.676404 144 V 2.023239 3.500469 145 V 2.059244 3.569068 146 V 2.077823 3.498428 147 V 2.098805 3.469904 148 V 2.113580 3.535544 149 V 2.181287 3.674210 150 V 2.183787 3.631676 151 V 2.237830 3.551512 152 V 2.261867 3.625863 153 V 2.278176 3.580768 154 V 2.279600 3.533867 155 V 2.316303 3.724480 156 V 2.318635 3.591499 157 V 2.372408 3.754187 158 V 2.414625 3.847280 159 V 2.448619 3.809347 160 V 2.459903 3.794974 161 V 2.464068 3.874488 162 V 2.482358 3.840243 163 V 2.510864 4.035229 164 V 2.550440 3.953254 165 V 2.590808 4.382929 166 V 2.633690 4.414947 167 V 2.648756 4.252914 168 V 2.674125 4.230571 169 V 2.691913 4.389521 170 V 2.701487 4.314832 171 V 2.754744 4.306811 172 V 2.767625 4.287721 173 V 2.803488 4.638567 174 V 2.888730 4.501995 175 V 2.896722 4.660044 176 V 2.943414 4.756929 177 V 3.132794 4.935934 178 V 3.137611 4.878128 179 V 4.011925 10.924012 180 V 4.124338 10.774059 181 V 4.127735 10.127420 182 V 4.223132 10.317898 183 V 4.288340 10.231849 184 V 4.360765 10.435633 185 V 4.379902 10.329930 186 V 4.448617 10.394496 187 V 4.508983 10.502609 188 V 4.603247 10.567446 189 V 4.870952 11.529666 Total kinetic energy from orbitals= 4.958694859089D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.453 0.003 176.005 -16.871 -0.007 166.128 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001188 0.000018820 -0.000019319 2 6 -0.000012729 0.000006773 0.000013505 3 6 0.000000504 -0.000000622 0.000002265 4 6 0.000004241 -0.000001223 -0.000000354 5 6 -0.000013189 0.000002259 0.000008085 6 6 0.000002845 -0.000017707 -0.000005116 7 1 -0.000007674 -0.000000782 0.000004429 8 1 -0.000000501 -0.000000333 0.000000619 9 1 -0.000000284 -0.000000700 -0.000000758 10 1 -0.000000392 0.000000487 -0.000000415 11 1 -0.000002220 -0.000000091 0.000001808 12 1 -0.000004897 -0.000002165 -0.000000449 13 6 -0.000014864 -0.000014509 -0.000008549 14 6 0.000005448 -0.000000335 0.000003783 15 6 0.000021878 0.000022571 -0.000023389 16 1 0.000003097 0.000000322 0.000003080 17 1 0.000000213 -0.000000253 0.000001195 18 1 -0.000000174 0.000001903 -0.000000404 19 1 -0.000006175 -0.000006785 0.000002135 20 8 0.000013536 -0.000000075 0.000006011 21 8 0.000013547 -0.000007292 0.000013633 22 1 -0.000003328 -0.000000783 -0.000001330 23 1 0.000002307 0.000000518 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023389 RMS 0.000008265 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 0.2657 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 -0.848947 0.709166 1.453570 2 6 0 -1.152712 1.371069 0.286181 3 6 0 -2.117914 0.778852 -0.718404 4 6 0 -2.117720 -0.779077 -0.718402 5 6 0 -1.152492 -1.371039 0.286320 6 6 0 -0.848901 -0.708953 1.453661 7 1 0 -0.394144 1.245433 2.282675 8 1 0 -1.006046 2.448628 0.231922 9 1 0 -3.125736 1.138472 -0.468467 10 1 0 -3.125491 -1.138963 -0.468654 11 1 0 -1.005694 -2.448586 0.232208 12 1 0 -0.394138 -1.245049 2.282902 13 6 0 0.735622 0.686610 -0.914204 14 6 0 2.553606 0.000016 0.197068 15 6 0 0.735485 -0.686677 -0.914018 16 1 0 0.404701 1.354558 -1.696787 17 1 0 3.460277 -0.000041 -0.434098 18 1 0 2.821720 0.000086 1.257020 19 1 0 0.404781 -1.354639 -1.696678 20 8 0 1.762967 1.144276 -0.093935 21 8 0 1.762918 -1.144234 -0.093756 22 1 0 -1.911516 -1.172228 -1.723055 23 1 0 -1.912032 1.172061 -1.723099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375930 0.000000 3 C 2.516466 1.513779 0.000000 4 C 2.922689 2.561944 1.557930 0.000000 5 C 2.404550 2.742107 2.561941 1.513787 0.000000 6 C 1.418119 2.404538 2.922640 2.516481 1.375939 7 H 1.087127 2.139439 3.492214 4.009466 3.377343 8 H 2.131391 1.088847 2.219802 3.543588 3.822859 9 H 3.010364 2.125186 1.098864 2.180725 3.280402 10 H 3.506162 3.280532 2.180734 1.098860 2.125222 11 H 3.389350 3.822865 3.543594 2.219802 1.088847 12 H 2.171082 3.377336 4.009416 3.492233 2.139465 13 C 2.849161 2.339918 2.861732 3.213742 3.039761 14 C 3.695817 3.952787 4.823668 4.823521 3.952584 15 C 3.172424 3.039751 3.213709 2.861395 2.339577 16 H 3.451509 2.521502 2.766271 3.445612 3.713010 17 H 4.757697 4.866047 5.639478 5.639306 4.865827 18 H 3.743691 4.314885 5.376686 5.376565 4.314695 19 H 3.969280 3.713084 3.445692 2.766099 2.521438 20 O 3.066951 2.949086 3.947750 4.375954 3.869277 21 O 3.556845 3.869367 4.375991 3.947514 2.948815 22 H 3.841827 3.328839 2.204232 1.098369 2.157135 23 H 3.381663 2.157169 1.098368 2.204238 3.328967 6 7 8 9 10 6 C 0.000000 7 H 2.171104 0.000000 8 H 3.389344 2.455135 0.000000 9 H 3.505928 3.878378 2.588463 0.000000 10 H 3.010492 4.551418 4.225359 2.277435 0.000000 11 H 2.131398 4.268980 4.897214 4.225223 2.588408 12 H 1.087129 2.490482 4.268980 4.551135 3.878480 13 C 3.172553 3.436378 2.729784 3.913176 4.294115 14 C 3.695771 3.819693 4.320652 5.830433 5.830317 15 C 2.848979 3.902302 3.765135 4.294032 3.912806 16 H 3.969247 4.060318 2.628139 3.744256 4.493130 17 H 4.757648 4.877359 5.136886 6.683783 6.683613 18 H 3.743643 3.597866 4.658108 6.296464 6.296403 19 H 3.451560 4.820156 4.491633 4.493179 3.743979 20 O 3.556876 3.211174 3.078140 4.903032 5.408384 21 O 3.066850 4.001356 4.547734 5.408335 4.902766 22 H 3.381612 4.918676 4.213361 2.896146 1.745956 23 H 3.841909 4.284343 2.504505 1.745941 2.896023 11 12 13 14 15 11 H 0.000000 12 H 2.455168 0.000000 13 C 3.765089 3.902454 0.000000 14 C 4.320359 3.819697 2.238616 0.000000 15 C 2.729444 3.436295 1.373286 2.238665 0.000000 16 H 4.491563 4.820168 1.080787 3.168480 2.211059 17 H 5.136559 4.877361 2.850568 1.104728 2.850663 18 H 4.657825 3.597851 3.088257 1.093336 3.088272 19 H 2.628071 4.060460 2.210976 3.168409 1.080784 20 O 4.547583 4.001416 1.392026 1.420959 2.254028 21 O 3.077791 3.211161 2.253988 1.420942 1.392051 22 H 2.504527 4.284324 3.334195 4.999834 2.810145 23 H 4.213521 4.918787 2.810702 5.000266 3.334496 16 17 18 19 20 16 H 0.000000 17 H 3.572935 0.000000 18 H 4.049883 1.807661 0.000000 19 H 2.709197 3.572828 4.049840 0.000000 20 O 2.111454 2.075098 2.062816 3.264663 0.000000 21 O 3.264724 2.075100 2.062795 2.111436 2.288510 22 H 3.427857 5.647264 5.714778 2.323618 4.639186 23 H 2.324059 5.647747 5.715159 3.428197 4.020020 21 22 23 21 O 0.000000 22 H 4.019560 0.000000 23 H 4.639530 2.344289 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9476518 0.9952180 0.9242487 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5082272025 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.065912 -0.000003 -0.022008 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490926926 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-01 1.40D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-02 3.87D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.67D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.49D-07 7.25D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.81D-10 2.34D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.49D-13 5.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.02D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065969 0.000585277 -0.000132805 2 6 -0.003222159 0.001104506 0.002124232 3 6 -0.000105665 0.000050736 0.000169824 4 6 -0.000101722 -0.000052610 0.000167269 5 6 -0.003223824 -0.001096084 0.002119737 6 6 -0.000061922 -0.000584138 -0.000118497 7 1 0.000140419 -0.000018689 -0.000121200 8 1 -0.000168421 0.000046145 0.000121128 9 1 -0.000036498 -0.000030146 -0.000169620 10 1 -0.000036555 0.000029919 -0.000169339 11 1 -0.000170199 -0.000046609 0.000122386 12 1 0.000143165 0.000015724 -0.000126016 13 6 0.003022407 -0.000227262 -0.002956039 14 6 0.000261420 -0.000000156 0.000258767 15 6 0.003059821 0.000235713 -0.002971252 16 1 -0.000078340 -0.000127020 0.000451757 17 1 -0.000005955 -0.000000259 -0.000006330 18 1 0.000034659 0.000001883 0.000019294 19 1 -0.000087732 0.000120471 0.000450768 20 8 0.000229934 0.000015093 0.000320039 21 8 0.000229800 -0.000022245 0.000327148 22 1 0.000118878 -0.000005532 0.000058971 23 1 0.000124457 0.000005281 0.000059777 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223824 RMS 0.001009711 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 = 0.000003300 at pt 1 Maximum DWI gradient std dev = 0.053691807 at pt 21 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 0.26565 # 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 -0.849484 0.712219 1.452398 2 6 0 -1.167759 1.375856 0.296757 3 6 0 -2.118395 0.778996 -0.717735 4 6 0 -2.118215 -0.779214 -0.717724 5 6 0 -1.167554 -1.375815 0.296895 6 6 0 -0.849424 -0.712008 1.452487 7 1 0 -0.384949 1.245501 2.277969 8 1 0 -1.015291 2.452301 0.238323 9 1 0 -3.129033 1.137437 -0.477211 10 1 0 -3.128799 -1.137890 -0.477333 11 1 0 -1.014966 -2.452252 0.238614 12 1 0 -0.384862 -1.245148 2.278135 13 6 0 0.750363 0.682528 -0.926760 14 6 0 2.554817 0.000022 0.198243 15 6 0 0.750321 -0.682600 -0.926631 16 1 0 0.395018 1.361940 -1.686946 17 1 0 3.460616 -0.000041 -0.434461 18 1 0 2.823322 0.000109 1.257873 19 1 0 0.395020 -1.362100 -1.686770 20 8 0 1.763829 1.144449 -0.092827 21 8 0 1.763792 -1.144418 -0.092635 22 1 0 -1.905188 -1.172448 -1.720942 23 1 0 -1.905593 1.172264 -1.720987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370117 0.000000 3 C 2.514771 1.512992 0.000000 4 C 2.922924 2.564540 1.558210 0.000000 5 C 2.407538 2.751671 2.564524 1.512992 0.000000 6 C 1.424226 2.407535 2.922883 2.514789 1.370124 7 H 1.087083 2.134241 3.492378 4.009721 3.377636 8 H 2.128228 1.088758 2.220548 3.545864 3.831590 9 H 3.016711 2.121901 1.098963 2.180172 3.280713 10 H 3.513124 3.280825 2.180175 1.098961 2.121914 11 H 3.393307 3.831597 3.545860 2.220540 1.088759 12 H 2.174626 3.377639 4.009680 3.492389 2.134243 13 C 2.867191 2.378421 2.877980 3.226318 3.067982 14 C 3.697215 3.969911 4.825426 4.825292 3.969724 15 C 3.188208 3.068052 3.226365 2.877755 2.378194 16 H 3.438954 2.525380 2.756164 3.440970 3.724589 17 H 4.758625 4.883608 5.640258 5.640098 4.883399 18 H 3.746258 4.329567 5.378686 5.378580 4.329403 19 H 3.963075 3.724656 3.441014 2.755932 2.525223 20 O 3.066586 2.966401 3.949143 4.377356 3.885437 21 O 3.558572 3.885537 4.377402 3.948935 2.966153 22 H 3.838824 3.332982 2.204545 1.098390 2.158039 23 H 3.376001 2.158041 1.098389 2.204543 3.333055 6 7 8 9 10 6 C 0.000000 7 H 2.174626 0.000000 8 H 3.393310 2.452316 0.000000 9 H 3.512947 3.890076 2.590127 0.000000 10 H 3.016808 4.560806 4.227120 2.275327 0.000000 11 H 2.128225 4.269574 4.904552 4.227002 2.590061 12 H 1.087084 2.490649 4.269590 4.560605 3.890154 13 C 3.188238 3.446180 2.758087 3.931761 4.308573 14 C 3.697157 3.810342 4.331392 5.835761 5.835644 15 C 2.867098 3.908436 3.781812 4.308584 3.931505 16 H 3.963071 4.042580 2.623836 3.732666 4.486603 17 H 4.758562 4.867959 5.147851 6.687238 6.687072 18 H 3.746204 3.589513 4.667728 6.303535 6.303469 19 H 3.438923 4.809063 4.499401 4.486610 3.732333 20 O 3.558584 3.201271 3.089280 4.907942 5.412461 21 O 3.066476 3.993565 4.557326 5.412439 4.907696 22 H 3.375988 4.914153 4.215382 2.894863 1.744988 23 H 3.838868 4.278945 2.504002 1.744991 2.894775 11 12 13 14 15 11 H 0.000000 12 H 2.452301 0.000000 13 C 3.781710 3.908455 0.000000 14 C 4.331124 3.810265 2.233272 0.000000 15 C 2.757844 3.446103 1.365128 2.233276 0.000000 16 H 4.499322 4.809053 1.079700 3.173877 2.210082 17 H 5.147543 4.867872 2.837910 1.104892 2.837925 18 H 4.667485 3.589435 3.087957 1.093119 3.087957 19 H 2.623661 4.042569 2.210065 3.173858 1.079708 20 O 4.557172 3.993559 1.391377 1.421301 2.249563 21 O 3.088956 3.201158 2.249563 1.421293 1.391384 22 H 2.504047 4.278937 3.335208 4.994959 2.814713 23 H 4.215491 4.914212 2.815092 4.995284 3.335476 16 17 18 19 20 16 H 0.000000 17 H 3.580727 0.000000 18 H 4.052555 1.808352 0.000000 19 H 2.724040 3.580692 4.052552 0.000000 20 O 2.112383 2.075008 2.063112 3.270639 0.000000 21 O 3.270658 2.075007 2.063108 2.112389 2.288867 22 H 3.422752 5.641048 5.710257 2.308267 4.634702 23 H 2.308668 5.641423 5.710534 3.423010 4.014516 21 22 23 21 O 0.000000 22 H 4.014173 0.000000 23 H 4.634968 2.344712 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9414533 0.9910840 0.9208066 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 647.7945415279 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.000130 -0.000001 0.000118 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.491846409 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-01 1.44D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-02 3.94D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.60D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.29D-07 8.03D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.63D-10 2.27D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.36D-13 5.51D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.88D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138397 0.000983412 -0.000277579 2 6 -0.005673629 0.001857810 0.003792756 3 6 -0.000252037 0.000078337 0.000297946 4 6 -0.000254994 -0.000076542 0.000300342 5 6 -0.005676518 -0.001858489 0.003793757 6 6 -0.000137042 -0.000984027 -0.000277751 7 1 0.000268579 -0.000011480 -0.000175364 8 1 -0.000321611 0.000111473 0.000219962 9 1 -0.000084349 -0.000044013 -0.000297671 10 1 -0.000084885 0.000044456 -0.000297100 11 1 -0.000321806 -0.000111607 0.000219912 12 1 0.000268601 0.000011670 -0.000175846 13 6 0.005468233 -0.000801278 -0.004974870 14 6 0.000469707 0.000001025 0.000467746 15 6 0.005471750 0.000795920 -0.004981694 16 1 -0.000190897 -0.000019089 0.000535935 17 1 -0.000000046 0.000000180 -0.000008703 18 1 0.000055805 0.000000104 0.000032691 19 1 -0.000189230 0.000021656 0.000538838 20 8 0.000446410 0.000040417 0.000539146 21 8 0.000449759 -0.000039679 0.000538562 22 1 0.000213048 -0.000004867 0.000094482 23 1 0.000213551 0.000004613 0.000094504 ------------------------------------------------------------------- Cartesian Forces: Max 0.005676518 RMS 0.001769899 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 = 0.000003654 at pt 14 Maximum DWI gradient std dev = 0.033094193 at pt 24 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 0.53122 # 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 -0.849911 0.715009 1.451426 2 6 0 -1.182902 1.380650 0.307132 3 6 0 -2.119136 0.779147 -0.716946 4 6 0 -2.118962 -0.779361 -0.716931 5 6 0 -1.182703 -1.380611 0.307273 6 6 0 -0.849848 -0.714799 1.451514 7 1 0 -0.376187 1.245601 2.273458 8 1 0 -1.025973 2.456215 0.245417 9 1 0 -3.132611 1.136456 -0.486449 10 1 0 -3.132385 -1.136896 -0.486557 11 1 0 -1.025653 -2.456168 0.245707 12 1 0 -0.376096 -1.245248 2.273622 13 6 0 0.765264 0.679049 -0.939464 14 6 0 2.556067 0.000025 0.199499 15 6 0 0.765232 -0.679126 -0.939342 16 1 0 0.386445 1.368583 -1.677573 17 1 0 3.460971 -0.000037 -0.434726 18 1 0 2.824940 0.000111 1.258825 19 1 0 0.386456 -1.368745 -1.677395 20 8 0 1.764818 1.144589 -0.091754 21 8 0 1.764786 -1.144556 -0.091564 22 1 0 -1.898505 -1.172556 -1.718572 23 1 0 -1.898894 1.172369 -1.718622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365053 0.000000 3 C 2.513341 1.512309 0.000000 4 C 2.923252 2.567209 1.558508 0.000000 5 C 2.410697 2.761262 2.567194 1.512308 0.000000 6 C 1.429808 2.410693 2.923215 2.513358 1.365059 7 H 1.087051 2.129663 3.492559 4.010008 3.378364 8 H 2.125384 1.088704 2.221195 3.548196 3.840525 9 H 3.023855 2.119144 1.099060 2.179670 3.281427 10 H 3.520656 3.281535 2.179673 1.099059 2.119156 11 H 3.397205 3.840530 3.548192 2.221188 1.088704 12 H 2.177869 3.378366 4.009970 3.492569 2.129663 13 C 2.885556 2.416939 2.894702 3.239636 3.096955 14 C 3.698541 3.987180 4.827466 4.827337 3.987001 15 C 3.204383 3.097031 3.239691 2.894493 2.416730 16 H 3.427297 2.530227 2.747394 3.437086 3.736296 17 H 4.759471 4.901245 5.641309 5.641156 4.901047 18 H 3.748693 4.344468 5.380934 5.380832 4.344312 19 H 3.957291 3.736363 3.437134 2.747178 2.530081 20 O 3.066390 2.983938 3.950887 4.379061 3.901761 21 O 3.560258 3.901857 4.379108 3.950690 2.983703 22 H 3.835536 3.336829 2.204784 1.098402 2.158635 23 H 3.370274 2.158636 1.098401 2.204782 3.336898 6 7 8 9 10 6 C 0.000000 7 H 2.177870 0.000000 8 H 3.397208 2.449645 0.000000 9 H 3.520490 3.902163 2.591393 0.000000 10 H 3.023947 4.570624 4.228855 2.273353 0.000000 11 H 2.125380 4.270442 4.912383 4.228744 2.591333 12 H 1.087051 2.490849 4.270455 4.570435 3.902237 13 C 3.204399 3.456408 2.787614 3.950681 4.323708 14 C 3.698483 3.801431 4.343500 5.841495 5.841383 15 C 2.885472 3.915290 3.800320 4.323729 3.950441 16 H 3.957282 4.025839 2.622166 3.722421 4.480860 17 H 4.759407 4.858977 5.160275 6.691011 6.690851 18 H 3.748639 3.581611 4.678566 6.311076 6.311011 19 H 3.427268 4.798507 4.508047 4.480873 3.722109 20 O 3.560264 3.191917 3.102025 4.913315 5.416977 21 O 3.066283 3.986220 4.568090 5.416960 4.913080 22 H 3.370261 4.909301 4.217410 2.893559 1.744016 23 H 3.835578 4.273255 2.503538 1.744019 2.893474 11 12 13 14 15 11 H 0.000000 12 H 2.449630 0.000000 13 C 3.800211 3.915296 0.000000 14 C 4.343240 3.801351 2.228292 0.000000 15 C 2.787380 3.456336 1.358175 2.228294 0.000000 16 H 4.507965 4.798491 1.078780 3.178618 2.209429 17 H 5.159977 4.858888 2.825377 1.105031 2.825387 18 H 4.678330 3.581531 3.087992 1.092916 3.087993 19 H 2.621996 4.025826 2.209412 3.178596 1.078781 20 O 4.567938 3.986206 1.390844 1.421595 2.245777 21 O 3.101713 3.191805 2.245777 1.421587 1.390849 22 H 2.503582 4.273245 3.336333 4.989705 2.818894 23 H 4.217513 4.909358 2.819254 4.990016 3.336596 16 17 18 19 20 16 H 0.000000 17 H 3.587548 0.000000 18 H 4.054801 1.809048 0.000000 19 H 2.737328 3.587511 4.054795 0.000000 20 O 2.113032 2.074785 2.063433 3.275818 0.000000 21 O 3.275839 2.074785 2.063429 2.113034 2.289145 22 H 3.417611 5.634452 5.705346 2.293738 4.629863 23 H 2.294114 5.634810 5.705610 3.417862 4.008772 21 22 23 21 O 0.000000 22 H 4.008446 0.000000 23 H 4.630120 2.344924 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9350201 0.9867666 0.9172317 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 647.0340498173 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.000146 0.000000 0.000125 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.493196261 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-01 1.48D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-02 3.92D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.54D-04 2.55D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.11D-07 8.65D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.47D-10 2.30D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.18D-13 5.48D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.64D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.28D-15 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147297 0.001190559 -0.000324560 2 6 -0.007458934 0.002398319 0.004916137 3 6 -0.000469140 0.000097854 0.000438599 4 6 -0.000471662 -0.000096385 0.000440779 5 6 -0.007462160 -0.002399243 0.004917629 6 6 -0.000146563 -0.001191147 -0.000324857 7 1 0.000328768 -0.000006769 -0.000202278 8 1 -0.000483401 0.000163790 0.000315589 9 1 -0.000128356 -0.000051220 -0.000405614 10 1 -0.000128618 0.000051675 -0.000405123 11 1 -0.000483637 -0.000163834 0.000315599 12 1 0.000328884 0.000006743 -0.000202357 13 6 0.007232520 -0.000989194 -0.006452324 14 6 0.000644953 0.000001149 0.000654668 15 6 0.007236727 0.000987164 -0.006455171 16 1 -0.000217648 0.000032731 0.000566368 17 1 0.000007217 0.000000177 -0.000004562 18 1 0.000070637 0.000000070 0.000045704 19 1 -0.000217446 -0.000032932 0.000566361 20 8 0.000694070 0.000039012 0.000673357 21 8 0.000697316 -0.000038402 0.000672065 22 1 0.000286586 -0.000000524 0.000127116 23 1 0.000287182 0.000000408 0.000126877 ------------------------------------------------------------------- Cartesian Forces: Max 0.007462160 RMS 0.002315983 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 = 0.000003327 at pt 28 Maximum DWI gradient std dev = 0.019701440 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 0.79681 # 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 -0.850239 0.717514 1.450640 2 6 0 -1.198143 1.385424 0.317297 3 6 0 -2.120202 0.779300 -0.716028 4 6 0 -2.120033 -0.779512 -0.716009 5 6 0 -1.197951 -1.385387 0.317441 6 6 0 -0.850176 -0.717305 1.450728 7 1 0 -0.368214 1.245743 2.269319 8 1 0 -1.038391 2.460410 0.253340 9 1 0 -3.136520 1.135571 -0.496222 10 1 0 -3.136298 -1.136001 -0.496319 11 1 0 -1.038076 -2.460364 0.253631 12 1 0 -0.368122 -1.245391 2.269482 13 6 0 0.780278 0.676177 -0.952260 14 6 0 2.557400 0.000027 0.200866 15 6 0 0.780253 -0.676258 -0.952143 16 1 0 0.379526 1.374368 -1.669197 17 1 0 3.461448 -0.000033 -0.434779 18 1 0 2.826536 0.000112 1.259927 19 1 0 0.379542 -1.374535 -1.669020 20 8 0 1.765991 1.144681 -0.090743 21 8 0 1.765963 -1.144648 -0.090555 22 1 0 -1.891537 -1.172533 -1.715922 23 1 0 -1.891913 1.172343 -1.715979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360738 0.000000 3 C 2.512185 1.511734 0.000000 4 C 2.923667 2.569932 1.558812 0.000000 5 C 2.413966 2.770811 2.569918 1.511734 0.000000 6 C 1.434818 2.413962 2.923632 2.512201 1.360742 7 H 1.087019 2.125719 3.492753 4.010325 3.379517 8 H 2.122880 1.088672 2.221738 3.550589 3.849639 9 H 3.031851 2.116966 1.099157 2.179241 3.282579 10 H 3.528772 3.282682 2.179244 1.099156 2.116977 11 H 3.401032 3.849644 3.550586 2.221732 1.088672 12 H 2.180810 3.379519 4.010290 3.492762 2.125718 13 C 2.904173 2.455393 2.911911 3.253713 3.126592 14 C 3.699828 4.004620 4.829898 4.829774 4.004450 15 C 3.220942 3.126670 3.253773 2.911714 2.455199 16 H 3.417187 2.536794 2.740671 3.434466 3.748521 17 H 4.760286 4.919034 5.642808 5.642660 4.918846 18 H 3.750961 4.359551 5.383470 5.383371 4.359401 19 H 3.952379 3.748589 3.434518 2.740466 2.536657 20 O 3.066430 3.001757 3.953097 4.381170 3.918266 21 O 3.561943 3.918358 4.381218 3.952908 3.001533 22 H 3.831931 3.340348 2.204933 1.098409 2.158920 23 H 3.364437 2.158920 1.098408 2.204931 3.340414 6 7 8 9 10 6 C 0.000000 7 H 2.180811 0.000000 8 H 3.401034 2.447187 0.000000 9 H 3.528616 3.914571 2.592139 0.000000 10 H 3.031939 4.580802 4.230529 2.271571 0.000000 11 H 2.122876 4.271644 4.920774 4.230424 2.592084 12 H 1.087018 2.491135 4.271657 4.580624 3.914642 13 C 3.220950 3.467277 2.818601 3.969927 4.339521 14 C 3.699769 3.793353 4.357287 5.847744 5.847634 15 C 2.904096 3.923122 3.820908 4.339550 3.969700 16 H 3.952365 4.010931 2.624143 3.714226 4.476451 17 H 4.760222 4.850817 5.174538 6.695264 6.695108 18 H 3.750907 3.574479 4.690837 6.319127 6.319062 19 H 3.417160 4.789103 4.518053 4.476469 3.713927 20 O 3.561945 3.183542 3.116744 4.919259 5.422033 21 O 3.066326 3.979659 4.580296 5.422020 4.919033 22 H 3.364423 4.904154 4.219494 2.892230 1.743042 23 H 3.831973 4.267277 2.503165 1.743045 2.892148 11 12 13 14 15 11 H 0.000000 12 H 2.447172 0.000000 13 C 3.820795 3.923119 0.000000 14 C 4.357035 3.793272 2.223744 0.000000 15 C 2.818377 3.467210 1.352435 2.223745 0.000000 16 H 4.517968 4.789082 1.077994 3.182622 2.209030 17 H 5.174250 4.850727 2.813133 1.105147 2.813139 18 H 4.690608 3.574397 3.088366 1.092724 3.088366 19 H 2.623976 4.010919 2.209017 3.182602 1.077995 20 O 4.580146 3.979641 1.390444 1.421829 2.242656 21 O 3.116442 3.183432 2.242658 1.421822 1.390449 22 H 2.503207 4.267265 3.337590 4.984177 2.822785 23 H 4.219593 4.904210 2.823129 4.984477 3.337850 16 17 18 19 20 16 H 0.000000 17 H 3.593189 0.000000 18 H 4.056625 1.809736 0.000000 19 H 2.748902 3.593154 4.056620 0.000000 20 O 2.113423 2.074441 2.063760 3.280190 0.000000 21 O 3.280207 2.074440 2.063757 2.113425 2.289328 22 H 3.412714 5.627659 5.700087 2.280527 4.624738 23 H 2.280886 5.628003 5.700343 3.412961 4.002802 21 22 23 21 O 0.000000 22 H 4.002488 0.000000 23 H 4.624988 2.344876 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9283762 0.9822263 0.9134979 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 646.2202875286 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.000166 0.000000 0.000129 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.494840293 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-01 1.50D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.70D-02 3.79D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.47D-04 2.55D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.94D-07 9.09D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.33D-10 2.30D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 5.38D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.40D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130874 0.001235293 -0.000309632 2 6 -0.008632559 0.002711031 0.005580772 3 6 -0.000735832 0.000111351 0.000572808 4 6 -0.000738222 -0.000109989 0.000574944 5 6 -0.008635830 -0.002712054 0.005582419 6 6 -0.000130450 -0.001235849 -0.000309647 7 1 0.000344415 -0.000001480 -0.000204781 8 1 -0.000639966 0.000205552 0.000401926 9 1 -0.000164804 -0.000052252 -0.000489296 10 1 -0.000165042 0.000052668 -0.000488845 11 1 -0.000640221 -0.000205631 0.000401965 12 1 0.000344472 0.000001446 -0.000204810 13 6 0.008408968 -0.000963299 -0.007396541 14 6 0.000794155 0.000001174 0.000817416 15 6 0.008412504 0.000961331 -0.007399000 16 1 -0.000186928 0.000056795 0.000531037 17 1 0.000018819 0.000000177 0.000007058 18 1 0.000077581 0.000000059 0.000059275 19 1 -0.000186715 -0.000056920 0.000531060 20 8 0.000951203 0.000013228 0.000715255 21 8 0.000954381 -0.000012519 0.000713585 22 1 0.000340199 0.000006604 0.000156641 23 1 0.000340745 -0.000006712 0.000156392 ------------------------------------------------------------------- Cartesian Forces: Max 0.008635830 RMS 0.002667847 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 = 0.000002826 at pt 28 Maximum DWI gradient std dev = 0.014046840 at pt 24 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 1.06240 # 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 -0.850488 0.719727 1.450022 2 6 0 -1.213462 1.390114 0.327257 3 6 0 -2.121642 0.779453 -0.714974 4 6 0 -2.121477 -0.779662 -0.714951 5 6 0 -1.213275 -1.390079 0.327404 6 6 0 -0.850424 -0.719519 1.450110 7 1 0 -0.361118 1.245925 2.265609 8 1 0 -1.052663 2.464864 0.262144 9 1 0 -3.140764 1.134817 -0.506494 10 1 0 -3.140547 -1.135239 -0.506583 11 1 0 -1.052354 -2.464819 0.262436 12 1 0 -0.361025 -1.245573 2.265771 13 6 0 0.795391 0.673858 -0.965089 14 6 0 2.558842 0.000029 0.202362 15 6 0 0.795371 -0.673941 -0.964976 16 1 0 0.374533 1.379275 -1.662190 17 1 0 3.462143 -0.000029 -0.434512 18 1 0 2.828046 0.000113 1.261219 19 1 0 0.374552 -1.379446 -1.662012 20 8 0 1.767382 1.144716 -0.089829 21 8 0 1.767358 -1.144682 -0.089643 22 1 0 -1.884326 -1.172369 -1.712976 23 1 0 -1.884691 1.172178 -1.713039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357118 0.000000 3 C 2.511295 1.511272 0.000000 4 C 2.924156 2.572668 1.559115 0.000000 5 C 2.417264 2.780193 2.572654 1.511271 0.000000 6 C 1.439247 2.417260 2.924123 2.511310 1.357122 7 H 1.086991 2.122378 3.492981 4.010686 3.381024 8 H 2.120714 1.088661 2.222180 3.553031 3.858839 9 H 3.040661 2.115375 1.099254 2.178907 3.284159 10 H 3.537453 3.284259 2.178908 1.099253 2.115385 11 H 3.404768 3.858843 3.553028 2.222175 1.088661 12 H 2.183444 3.381026 4.010654 3.492989 2.122376 13 C 2.922975 2.493726 2.929639 3.268548 3.156756 14 C 3.701102 4.022214 4.832797 4.832676 4.022051 15 C 3.237805 3.156834 3.268612 2.929453 2.493544 16 H 3.409038 2.545534 2.736401 3.433414 3.761507 17 H 4.761125 4.937010 5.644901 5.644757 4.936830 18 H 3.753013 4.374720 5.386290 5.386193 4.374576 19 H 3.948671 3.761574 3.433469 2.736206 2.545404 20 O 3.066757 3.019869 3.955847 4.383746 3.934918 21 O 3.563665 3.935007 4.383795 3.955665 3.019656 22 H 3.827977 3.343491 2.204980 1.098414 2.158902 23 H 3.358458 2.158901 1.098414 2.204978 3.343555 6 7 8 9 10 6 C 0.000000 7 H 2.183444 0.000000 8 H 3.404770 2.444978 0.000000 9 H 3.537304 3.927255 2.592295 0.000000 10 H 3.040745 4.591320 4.232132 2.270057 0.000000 11 H 2.120711 4.273187 4.929683 4.232032 2.592243 12 H 1.086991 2.491498 4.273199 4.591151 3.927323 13 C 3.237807 3.478819 2.851159 3.989500 4.355992 14 C 3.701043 3.786213 4.372865 5.854548 5.854440 15 C 2.922903 3.931925 3.843586 4.356028 3.989282 16 H 3.948654 3.998320 2.630295 3.708464 4.473700 17 H 4.761061 4.843591 5.190809 6.700108 6.699956 18 H 3.752958 3.568138 4.704578 6.327643 6.327579 19 H 3.409013 4.781212 4.529684 4.473722 3.708176 20 O 3.563663 3.176293 3.133581 4.925810 5.427674 21 O 3.066657 3.973993 4.594028 5.427665 4.925593 22 H 3.358443 4.898719 4.221638 2.890908 1.742083 23 H 3.828020 4.261027 2.502930 1.742087 2.890828 11 12 13 14 15 11 H 0.000000 12 H 2.444964 0.000000 13 C 3.843471 3.931917 0.000000 14 C 4.372621 3.786133 2.219627 0.000000 15 C 2.850943 3.478756 1.347799 2.219626 0.000000 16 H 4.529597 4.781187 1.077350 3.185919 2.208825 17 H 5.190531 4.843503 2.801286 1.105243 2.801289 18 H 4.704355 3.568057 3.089024 1.092543 3.089023 19 H 2.630133 3.998309 2.208815 3.185900 1.077350 20 O 4.593881 3.973971 1.390164 1.422003 2.240135 21 O 3.133289 3.176188 2.240137 1.421997 1.390167 22 H 2.502970 4.261014 3.338978 4.978431 2.826431 23 H 4.221733 4.898776 2.826763 4.978722 3.339235 16 17 18 19 20 16 H 0.000000 17 H 3.597639 0.000000 18 H 4.058095 1.810410 0.000000 19 H 2.758720 3.597606 4.058090 0.000000 20 O 2.113614 2.073997 2.064087 3.283767 0.000000 21 O 3.283782 2.073996 2.064084 2.113615 2.289398 22 H 3.408212 5.620817 5.694471 2.268922 4.619357 23 H 2.269266 5.621151 5.694720 3.408455 3.996649 21 22 23 21 O 0.000000 22 H 3.996345 0.000000 23 H 4.619601 2.344547 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9215935 0.9774495 0.9096019 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 645.3551937861 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.000186 0.000000 0.000130 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.496662296 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-01 1.53D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.63D-02 3.59D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.42D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.79D-07 9.34D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.20D-10 2.29D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.82D-13 5.23D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108907 0.001170876 -0.000264101 2 6 -0.009288804 0.002820560 0.005886174 3 6 -0.001028117 0.000117367 0.000692896 4 6 -0.001030404 -0.000116129 0.000694984 5 6 -0.009292008 -0.002821595 0.005887878 6 6 -0.000108713 -0.001171409 -0.000263984 7 1 0.000326370 0.000003302 -0.000190361 8 1 -0.000780454 0.000233948 0.000475003 9 1 -0.000192680 -0.000047909 -0.000546815 10 1 -0.000192900 0.000048298 -0.000546396 11 1 -0.000780727 -0.000234032 0.000475064 12 1 0.000326391 -0.000003332 -0.000190362 13 6 0.009086080 -0.000823997 -0.007881613 14 6 0.000922543 0.000001151 0.000957016 15 6 0.009089218 0.000822128 -0.007883779 16 1 -0.000113558 0.000059868 0.000445994 17 1 0.000035685 0.000000180 0.000026652 18 1 0.000076019 0.000000054 0.000073528 19 1 -0.000113384 -0.000059991 0.000446018 20 8 0.001208839 -0.000028939 0.000671923 21 8 0.001211931 0.000029697 0.000670033 22 1 0.000373533 0.000015220 0.000182251 23 1 0.000374045 -0.000015316 0.000181997 ------------------------------------------------------------------- Cartesian Forces: Max 0.009292008 RMS 0.002858499 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 = 0.000002277 at pt 28 Maximum DWI gradient std dev = 0.010695512 at pt 25 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 1.32799 # 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 -0.850687 0.721658 1.449546 2 6 0 -1.228831 1.394654 0.337017 3 6 0 -2.123497 0.779599 -0.713778 4 6 0 -2.123335 -0.779806 -0.713752 5 6 0 -1.228650 -1.394620 0.337166 6 6 0 -0.850622 -0.721451 1.449634 7 1 0 -0.354970 1.246144 2.262368 8 1 0 -1.068824 2.469524 0.271844 9 1 0 -3.145335 1.134234 -0.517185 10 1 0 -3.145121 -1.134649 -0.517266 11 1 0 -1.068521 -2.469481 0.272138 12 1 0 -0.354877 -1.245793 2.262531 13 6 0 0.810583 0.672020 -0.977887 14 6 0 2.560417 0.000031 0.204005 15 6 0 0.810568 -0.672106 -0.977778 16 1 0 0.371673 1.383317 -1.656861 17 1 0 3.463160 -0.000026 -0.433800 18 1 0 2.829387 0.000114 1.262747 19 1 0 0.371695 -1.383490 -1.656683 20 8 0 1.769024 1.144691 -0.089051 21 8 0 1.769004 -1.144655 -0.088867 22 1 0 -1.876942 -1.172060 -1.709720 23 1 0 -1.877297 1.171867 -1.709788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354119 0.000000 3 C 2.510652 1.510923 0.000000 4 C 2.924703 2.575369 1.559406 0.000000 5 C 2.420512 2.789273 2.575357 1.510922 0.000000 6 C 1.443109 2.420508 2.924673 2.510666 1.354122 7 H 1.086968 2.119591 3.493250 4.011095 3.382803 8 H 2.118868 1.088667 2.222528 3.555494 3.867999 9 H 3.050190 2.114347 1.099349 2.178686 3.286137 10 H 3.546640 3.286234 2.178687 1.099348 2.114356 11 H 3.408388 3.868002 3.555492 2.222523 1.088667 12 H 2.185780 3.382804 4.011065 3.493257 2.119589 13 C 2.941889 2.531873 2.947906 3.284120 3.187292 14 C 3.702397 4.039934 4.836228 4.836110 4.039778 15 C 3.254881 3.187371 3.284187 2.947728 2.531702 16 H 3.403193 2.556812 2.734913 3.434184 3.775461 17 H 4.762047 4.955206 5.647737 5.647598 4.955034 18 H 3.754792 4.389858 5.389369 5.389275 4.389720 19 H 3.946457 3.775527 3.434240 2.734726 2.556689 20 O 3.067429 3.038281 3.959203 4.386844 3.951684 21 O 3.565476 3.951770 4.386893 3.959028 3.038077 22 H 3.823654 3.346221 2.204918 1.098419 2.158600 23 H 3.352314 2.158599 1.098419 2.204915 3.346284 6 7 8 9 10 6 C 0.000000 7 H 2.185781 0.000000 8 H 3.408390 2.443037 0.000000 9 H 3.546498 3.940124 2.591806 0.000000 10 H 3.050271 4.602117 4.233646 2.268883 0.000000 11 H 2.118864 4.275049 4.939004 4.233550 2.591757 12 H 1.086968 2.491937 4.275060 4.601957 3.940189 13 C 3.254877 3.491044 2.885311 4.009385 4.373078 14 C 3.702339 3.780098 4.390261 5.861922 5.861816 15 C 2.941823 3.941664 3.868270 4.373120 4.009176 16 H 3.946437 3.988381 2.640981 3.705434 4.472881 17 H 4.761985 4.837394 5.209174 6.705647 6.705499 18 H 3.754737 3.562578 4.719738 6.336536 6.336472 19 H 3.403170 4.775142 4.543130 4.472906 3.705157 20 O 3.565471 3.170302 3.152588 4.932984 5.433928 21 O 3.067333 3.969320 4.609303 5.433923 4.932773 22 H 3.352297 4.893014 4.223835 2.889628 1.741156 23 H 3.823697 4.254529 2.502880 1.741160 2.889550 11 12 13 14 15 11 H 0.000000 12 H 2.443024 0.000000 13 C 3.868154 3.941651 0.000000 14 C 4.390024 3.780019 2.215933 0.000000 15 C 2.885103 3.490986 1.344126 2.215931 0.000000 16 H 4.543043 4.775116 1.076843 3.188558 2.208743 17 H 5.208904 4.837307 2.789954 1.105324 2.789955 18 H 4.719522 3.562498 3.089898 1.092373 3.089897 19 H 2.640823 3.988371 2.208735 3.188541 1.076842 20 O 4.609159 3.969295 1.389985 1.422122 2.238130 21 O 3.152306 3.170201 2.238132 1.422116 1.389987 22 H 2.502919 4.254514 3.340508 4.972553 2.829912 23 H 4.223927 4.893072 2.830233 4.972836 3.340762 16 17 18 19 20 16 H 0.000000 17 H 3.600945 0.000000 18 H 4.059276 1.811060 0.000000 19 H 2.766807 3.600913 4.059271 0.000000 20 O 2.113661 2.073481 2.064408 3.286594 0.000000 21 O 3.286606 2.073480 2.064405 2.113661 2.289346 22 H 3.404263 5.614118 5.688504 2.259177 4.613780 23 H 2.259508 5.614441 5.688746 3.404502 3.990386 21 22 23 21 O 0.000000 22 H 3.990092 0.000000 23 H 4.614018 2.343926 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9147532 0.9724294 0.9055435 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 644.4428494664 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.000204 0.000000 0.000130 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.498569492 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-01 1.54D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.58D-02 3.33D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.37D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.66D-07 9.40D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.09D-10 2.25D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.67D-13 5.02D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097254 0.001045706 -0.000211167 2 6 -0.009532724 0.002763791 0.005926628 3 6 -0.001321471 0.000115770 0.000794157 4 6 -0.001323673 -0.000114661 0.000796191 5 6 -0.009535783 -0.002764783 0.005928305 6 6 -0.000097238 -0.001046222 -0.000210993 7 1 0.000286118 0.000007467 -0.000165277 8 1 -0.000896309 0.000247731 0.000531942 9 1 -0.000211638 -0.000039497 -0.000578237 10 1 -0.000211845 0.000039864 -0.000577844 11 1 -0.000896596 -0.000247806 0.000532017 12 1 0.000286116 -0.000007490 -0.000165262 13 6 0.009365199 -0.000648279 -0.007995415 14 6 0.001031468 0.000001105 0.001075723 15 6 0.009367991 0.000646479 -0.007997325 16 1 -0.000015955 0.000051885 0.000328384 17 1 0.000057556 0.000000184 0.000053664 18 1 0.000066106 0.000000053 0.000088390 19 1 -0.000015800 -0.000051985 0.000328422 20 8 0.001458459 -0.000076770 0.000556695 21 8 0.001461461 0.000077542 0.000554678 22 1 0.000387663 0.000024112 0.000203290 23 1 0.000388150 -0.000024196 0.000203036 ------------------------------------------------------------------- Cartesian Forces: Max 0.009535783 RMS 0.002923280 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 = 0.000001753 at pt 33 Maximum DWI gradient std dev = 0.008370177 at pt 24 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 1.59359 # 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 -0.850869 0.723323 1.449186 2 6 0 -1.244223 1.398975 0.346581 3 6 0 -2.125798 0.779733 -0.712437 4 6 0 -2.125640 -0.779939 -0.712408 5 6 0 -1.244046 -1.398943 0.346733 6 6 0 -0.850805 -0.723117 1.449275 7 1 0 -0.349821 1.246404 2.259619 8 1 0 -1.086825 2.474310 0.282411 9 1 0 -3.150208 1.133851 -0.528176 10 1 0 -3.149998 -1.134259 -0.528250 11 1 0 -1.086526 -2.474268 0.282706 12 1 0 -0.349728 -1.246053 2.259782 13 6 0 0.825833 0.670586 -0.990588 14 6 0 2.562144 0.000032 0.205817 15 6 0 0.825823 -0.670675 -0.990482 16 1 0 0.371076 1.386543 -1.653439 17 1 0 3.464606 -0.000022 -0.432507 18 1 0 2.830461 0.000115 1.264562 19 1 0 0.371100 -1.386720 -1.653261 20 8 0 1.770949 1.144606 -0.088452 21 8 0 1.770933 -1.144569 -0.088271 22 1 0 -1.869477 -1.171606 -1.706145 23 1 0 -1.869823 1.171412 -1.706219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351654 0.000000 3 C 2.510227 1.510680 0.000000 4 C 2.925290 2.577987 1.559672 0.000000 5 C 2.423634 2.797918 2.577975 1.510680 0.000000 6 C 1.446440 2.423630 2.925262 2.510239 1.351657 7 H 1.086951 2.117296 3.493564 4.011550 3.384764 8 H 2.117308 1.088686 2.222786 3.557940 3.876976 9 H 3.060302 2.113828 1.099440 2.178594 3.288459 10 H 3.556242 3.288554 2.178595 1.099439 2.113837 11 H 3.411862 3.876979 3.557938 2.222782 1.088686 12 H 2.187842 3.384765 4.011523 3.493571 2.117294 13 C 2.960846 2.569767 2.966716 3.300393 3.218039 14 C 3.703752 4.057743 4.840239 4.840124 4.057594 15 C 3.272080 3.218117 3.300463 2.966546 2.569606 16 H 3.399896 2.570880 2.736436 3.436971 3.790546 17 H 4.763121 4.973654 5.651459 5.651323 4.973489 18 H 3.756236 4.404831 5.392664 5.392571 4.404699 19 H 3.945969 3.790611 3.437028 2.736256 2.570763 20 O 3.068508 3.056995 3.963222 4.390512 3.968529 21 O 3.567443 3.968612 4.390562 3.963052 3.056801 22 H 3.818958 3.348510 2.204741 1.098425 2.158045 23 H 3.345987 2.158043 1.098425 2.204738 3.348572 6 7 8 9 10 6 C 0.000000 7 H 2.187842 0.000000 8 H 3.411864 2.441368 0.000000 9 H 3.556106 3.953053 2.590643 0.000000 10 H 3.060380 4.613107 4.235047 2.268110 0.000000 11 H 2.117304 4.277186 4.948578 4.234954 2.590596 12 H 1.086951 2.492457 4.277196 4.612953 3.953116 13 C 3.272072 3.503937 2.920994 4.029558 4.390723 14 C 3.703695 3.775061 4.409409 5.869860 5.869756 15 C 2.960784 3.952275 3.894792 4.390770 4.029357 16 H 3.945946 3.981376 2.656356 3.705335 4.474199 17 H 4.763060 4.832284 5.229622 6.711973 6.711828 18 H 3.756182 3.557747 4.736178 6.345680 6.345617 19 H 3.399875 4.771131 4.558500 4.474227 3.705066 20 O 3.567434 3.165670 3.173724 4.940775 5.440806 21 O 3.068417 3.965720 4.626064 5.440804 4.940572 22 H 3.345969 4.887066 4.226063 2.888428 1.740277 23 H 3.819002 4.247811 2.503054 1.740282 2.888352 11 12 13 14 15 11 H 0.000000 12 H 2.441355 0.000000 13 C 3.894676 3.952259 0.000000 14 C 4.409180 3.774983 2.212646 0.000000 15 C 2.920794 3.503883 1.341260 2.212643 0.000000 16 H 4.558413 4.771103 1.076462 3.190615 2.208722 17 H 5.229362 4.832200 2.779261 1.105394 2.779260 18 H 4.735969 3.557667 3.090916 1.092215 3.090915 19 H 2.656201 3.981367 2.208715 3.190600 1.076462 20 O 4.625924 3.965693 1.389888 1.422192 2.236552 21 O 3.173452 3.165573 2.236555 1.422187 1.389890 22 H 2.503092 4.247795 3.342214 4.966649 2.833328 23 H 4.226152 4.887125 2.833640 4.966925 3.342465 16 17 18 19 20 16 H 0.000000 17 H 3.603216 0.000000 18 H 4.060232 1.811680 0.000000 19 H 2.773263 3.603186 4.060228 0.000000 20 O 2.113614 2.072925 2.064720 3.288740 0.000000 21 O 3.288751 2.072924 2.064717 2.113614 2.289175 22 H 3.401027 5.607781 5.682205 2.251501 4.608088 23 H 2.251821 5.608095 5.682442 3.401262 3.984108 21 22 23 21 O 0.000000 22 H 3.983822 0.000000 23 H 4.608322 2.343018 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9079378 0.9671655 0.9013248 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 643.4887411870 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.000221 0.000000 0.000129 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 3407098 trying DSYEV. SCF Done: E(RB3LYP) = -500.500492022 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-01 1.56D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-02 3.21D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.33D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-07 9.28D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.98D-10 2.19D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.53D-13 4.91D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.83D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105745 0.000896311 -0.000163148 2 6 -0.009467240 0.002584217 0.005782404 3 6 -0.001595189 0.000107551 0.000874907 4 6 -0.001597342 -0.000106530 0.000876850 5 6 -0.009470106 -0.002585143 0.005783956 6 6 -0.000105850 -0.000896768 -0.000162883 7 1 0.000233878 0.000010949 -0.000135123 8 1 -0.000981971 0.000247146 0.000571219 9 1 -0.000222338 -0.000028682 -0.000585624 10 1 -0.000222539 0.000029019 -0.000585246 11 1 -0.000982260 -0.000247245 0.000571300 12 1 0.000233862 -0.000010979 -0.000135097 13 6 0.009344497 -0.000481430 -0.007831079 14 6 0.001120346 0.000001083 0.001176611 15 6 0.009346908 0.000479785 -0.007832768 16 1 0.000089563 0.000039990 0.000196565 17 1 0.000083076 0.000000179 0.000086758 18 1 0.000048645 0.000000046 0.000103565 19 1 0.000089692 -0.000040111 0.000196587 20 8 0.001693494 -0.000120058 0.000386756 21 8 0.001696464 0.000120758 0.000384737 22 1 0.000384848 0.000032292 0.000219495 23 1 0.000385307 -0.000032379 0.000219256 ------------------------------------------------------------------- Cartesian Forces: Max 0.009470106 RMS 0.002895752 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 = 0.000001324 at pt 33 Maximum DWI gradient std dev = 0.006783746 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 1.85918 # 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 -0.851080 0.724747 1.448918 2 6 0 -1.259605 1.403018 0.355953 3 6 0 -2.128565 0.779848 -0.710948 4 6 0 -2.128410 -0.780053 -0.710916 5 6 0 -1.259433 -1.402988 0.356108 6 6 0 -0.851016 -0.724541 1.449006 7 1 0 -0.345690 1.246703 2.257361 8 1 0 -1.106528 2.479122 0.293775 9 1 0 -3.155355 1.133689 -0.539322 10 1 0 -3.155148 -1.134090 -0.539389 11 1 0 -1.106236 -2.479082 0.294071 12 1 0 -0.345598 -1.246354 2.257524 13 6 0 0.841120 0.669479 -1.003130 14 6 0 2.564036 0.000034 0.207819 15 6 0 0.841113 -0.669570 -1.003027 16 1 0 0.372783 1.389038 -1.652049 17 1 0 3.466582 -0.000019 -0.430492 18 1 0 2.831157 0.000116 1.266717 19 1 0 0.372810 -1.389217 -1.651870 20 8 0 1.773191 1.144469 -0.088076 21 8 0 1.773178 -1.144432 -0.087897 22 1 0 -1.862044 -1.171017 -1.702254 23 1 0 -1.862381 1.170821 -1.702332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349636 0.000000 3 C 2.509985 1.510533 0.000000 4 C 2.925897 2.580471 1.559901 0.000000 5 C 2.426570 2.806006 2.580459 1.510533 0.000000 6 C 1.449288 2.426566 2.925871 2.509996 1.349638 7 H 1.086939 2.115426 3.493916 4.012044 3.386820 8 H 2.115996 1.088714 2.222961 3.560318 3.885619 9 H 3.070833 2.113747 1.099526 2.178639 3.291055 10 H 3.566142 3.291146 2.178639 1.099525 2.113754 11 H 3.415157 3.885622 3.560316 2.222958 1.088714 12 H 2.189656 3.386821 4.012019 3.493922 2.115423 13 C 2.979787 2.607342 2.986064 3.317324 3.248841 14 C 3.705206 4.075603 4.844868 4.844756 4.075460 15 C 3.289327 3.248918 3.317396 2.985901 2.607190 16 H 3.399281 2.587848 2.741080 3.441896 3.806865 17 H 4.764417 4.992379 5.656192 5.656061 4.992221 18 H 3.757280 4.419497 5.396108 5.396017 4.419370 19 H 3.947358 3.806929 3.441955 2.740908 2.587736 20 O 3.070067 3.076013 3.967948 4.394793 3.985428 21 O 3.569644 3.985509 4.394843 3.967785 3.075828 22 H 3.813902 3.350344 2.204449 1.098433 2.157267 23 H 3.339474 2.157265 1.098433 2.204447 3.350405 6 7 8 9 10 6 C 0.000000 7 H 2.189657 0.000000 8 H 3.415158 2.439959 0.000000 9 H 3.566013 3.965908 2.588809 0.000000 10 H 3.070907 4.624180 4.236309 2.267779 0.000000 11 H 2.115993 4.279534 4.958204 4.236219 2.588765 12 H 1.086939 2.493057 4.279544 4.624034 3.965968 13 C 3.289315 3.517457 2.958058 4.049990 4.408864 14 C 3.705150 3.771115 4.430159 5.878335 5.878233 15 C 2.979730 3.963677 3.922916 4.408914 4.049796 16 H 3.947334 3.977429 2.676355 3.708251 4.477777 17 H 4.764357 4.828280 5.252051 6.719165 6.719024 18 H 3.757227 3.553549 4.753678 6.354926 6.354864 19 H 3.399261 4.769319 4.575808 4.477808 3.707990 20 O 3.569634 3.162464 3.196856 4.949172 5.448307 21 O 3.069980 3.963252 4.644193 5.448308 4.948975 22 H 3.339455 4.880906 4.228292 2.887340 1.739465 23 H 3.813947 4.240905 2.503479 1.739469 2.887266 11 12 13 14 15 11 H 0.000000 12 H 2.439946 0.000000 13 C 3.922800 3.963657 0.000000 14 C 4.429938 3.771039 2.209750 0.000000 15 C 2.957865 3.517407 1.339049 2.209746 0.000000 16 H 4.575722 4.769289 1.076197 3.192182 2.208717 17 H 5.251800 4.828198 2.769330 1.105455 2.769328 18 H 4.753475 3.553470 3.092006 1.092071 3.092004 19 H 2.676204 3.977421 2.208711 3.192168 1.076196 20 O 4.644056 3.963223 1.389855 1.422224 2.235317 21 O 3.196594 3.162373 2.235320 1.422219 1.389856 22 H 2.503517 4.240888 3.344143 4.960838 2.836798 23 H 4.228378 4.880966 2.837101 4.961107 3.344391 16 17 18 19 20 16 H 0.000000 17 H 3.604617 0.000000 18 H 4.061022 1.812260 0.000000 19 H 2.778255 3.604589 4.061018 0.000000 20 O 2.113520 2.072360 2.065018 3.290302 0.000000 21 O 3.290311 2.072358 2.065016 2.113519 2.288901 22 H 3.398654 5.602041 5.675603 2.246045 4.602388 23 H 2.246354 5.602346 5.675835 3.398885 3.977926 21 22 23 21 O 0.000000 22 H 3.977649 0.000000 23 H 4.602617 2.341838 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9012240 0.9616626 0.8969497 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 642.4990007477 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.000236 0.000000 0.000129 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.502380333 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-01 1.58D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.50D-02 3.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.43D-07 8.96D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.88D-10 2.10D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.41D-13 4.73D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138495 0.000746477 -0.000123587 2 6 -0.009183446 0.002325803 0.005517102 3 6 -0.001834893 0.000094575 0.000935841 4 6 -0.001836965 -0.000093664 0.000937695 5 6 -0.009186085 -0.002326632 0.005518525 6 6 -0.000138703 -0.000746922 -0.000123313 7 1 0.000177898 0.000013616 -0.000104378 8 1 -0.001035112 0.000233932 0.000592687 9 1 -0.000226204 -0.000017165 -0.000572637 10 1 -0.000226397 0.000017481 -0.000572275 11 1 -0.001035402 -0.000234021 0.000592771 12 1 0.000177871 -0.000013644 -0.000104348 13 6 0.009111096 -0.000343822 -0.007476128 14 6 0.001187482 0.000001030 0.001262713 15 6 0.009113182 0.000342289 -0.007477575 16 1 0.000190241 0.000028557 0.000066741 17 1 0.000110515 0.000000180 0.000124045 18 1 0.000025107 0.000000046 0.000118617 19 1 0.000190356 -0.000028669 0.000066761 20 8 0.001909163 -0.000150762 0.000180605 21 8 0.001912051 0.000151399 0.000178601 22 1 0.000368151 0.000039067 0.000230881 23 1 0.000368588 -0.000039149 0.000230655 ------------------------------------------------------------------- Cartesian Forces: Max 0.009186085 RMS 0.002805167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000958 at pt 33 Maximum DWI gradient std dev = 0.005549361 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 2.12477 # 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 -0.851367 0.725956 1.448722 2 6 0 -1.274948 1.406735 0.365130 3 6 0 -2.131809 0.779941 -0.709309 4 6 0 -2.131658 -0.780144 -0.709273 5 6 0 -1.274780 -1.406706 0.365287 6 6 0 -0.851303 -0.725751 1.448812 7 1 0 -0.342563 1.247041 2.255574 8 1 0 -1.127722 2.483849 0.305827 9 1 0 -3.160749 1.133752 -0.550467 10 1 0 -3.160545 -1.134148 -0.550527 11 1 0 -1.127435 -2.483812 0.306125 12 1 0 -0.342471 -1.246692 2.255738 13 6 0 0.856422 0.668630 -1.015462 14 6 0 2.566097 0.000036 0.210036 15 6 0 0.856419 -0.668724 -1.015361 16 1 0 0.376746 1.390905 -1.652700 17 1 0 3.469177 -0.000015 -0.427616 18 1 0 2.831360 0.000117 1.269266 19 1 0 0.376774 -1.391087 -1.652521 20 8 0 1.775778 1.144295 -0.087963 21 8 0 1.775769 -1.144258 -0.087787 22 1 0 -1.854760 -1.170305 -1.698051 23 1 0 -1.855088 1.170107 -1.698134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347981 0.000000 3 C 2.509890 1.510464 0.000000 4 C 2.926505 2.582777 1.560085 0.000000 5 C 2.429271 2.813441 2.582766 1.510464 0.000000 6 C 1.451706 2.429267 2.926481 2.509900 1.347983 7 H 1.086932 2.113912 3.494298 4.012563 3.388892 8 H 2.114893 1.088746 2.223060 3.562579 3.893787 9 H 3.081607 2.114021 1.099604 2.178817 3.293844 10 H 3.576211 3.293933 2.178818 1.099603 2.114028 11 H 3.418237 3.893789 3.562577 2.223057 1.088746 12 H 2.191253 3.388892 4.012540 3.494303 2.113909 13 C 2.998672 2.644536 3.005936 3.334865 3.279559 14 C 3.706799 4.093468 4.850131 4.850022 4.093331 15 C 3.306565 3.279636 3.334938 3.005780 2.644393 16 H 3.401358 2.607677 2.748838 3.449000 3.824452 17 H 4.766002 5.011398 5.662043 5.661916 5.011247 18 H 3.757862 4.433712 5.399624 5.399535 4.433589 19 H 3.950685 3.824515 3.449059 2.748673 2.607570 20 O 3.072182 3.095335 3.973420 4.399722 4.002368 21 O 3.572171 4.002446 4.399773 3.973263 3.095159 22 H 3.808515 3.351721 2.204048 1.098444 2.156299 23 H 3.332782 2.156297 1.098444 2.204046 3.351780 6 7 8 9 10 6 C 0.000000 7 H 2.191253 0.000000 8 H 3.418238 2.438787 0.000000 9 H 3.576088 3.978552 2.586349 0.000000 10 H 3.081678 4.635222 4.237407 2.267900 0.000000 11 H 2.114890 4.282013 4.967661 4.237320 2.586307 12 H 1.086932 2.493733 4.282022 4.635083 3.978610 13 C 3.306550 3.531544 2.996274 4.070654 4.427437 14 C 3.706744 3.768229 4.452280 5.887311 5.887211 15 C 2.998619 3.975768 3.952350 4.427492 4.070466 16 H 3.950660 3.976520 2.700700 3.714150 4.483649 17 H 4.765944 4.825352 5.276267 6.727290 6.727152 18 H 3.757809 3.549847 4.771946 6.364112 6.364050 19 H 3.401340 4.769735 4.594972 4.483682 3.713898 20 O 3.572157 3.160711 3.221768 4.958157 5.456424 21 O 3.072100 3.961942 4.663513 5.456429 4.957967 22 H 3.332762 4.874572 4.230480 2.886388 1.738734 23 H 3.808560 4.233847 2.504165 1.738738 2.886315 11 12 13 14 15 11 H 0.000000 12 H 2.438775 0.000000 13 C 3.952236 3.975746 0.000000 14 C 4.452068 3.768155 2.207227 0.000000 15 C 2.996088 3.531498 1.337354 2.207223 0.000000 16 H 4.594887 4.769705 1.076031 3.193362 2.208701 17 H 5.276027 4.825272 2.760278 1.105510 2.760275 18 H 4.771750 3.549770 3.093101 1.091940 3.093099 19 H 2.700553 3.976513 2.208697 3.193349 1.076030 20 O 4.663380 3.961911 1.389866 1.422229 2.234351 21 O 3.221516 3.160625 2.234355 1.422225 1.389867 22 H 2.504202 4.233829 3.346359 4.955247 2.840448 23 H 4.230563 4.874632 2.840742 4.955508 3.346603 16 17 18 19 20 16 H 0.000000 17 H 3.605360 0.000000 18 H 4.061688 1.812793 0.000000 19 H 2.781992 3.605333 4.061684 0.000000 20 O 2.113412 2.071813 2.065301 3.291386 0.000000 21 O 3.291393 2.071812 2.065299 2.113411 2.288553 22 H 3.397274 5.597132 5.668737 2.242892 4.596800 23 H 2.243189 5.597428 5.668963 3.397500 3.971966 21 22 23 21 O 0.000000 22 H 3.971696 0.000000 23 H 4.597024 2.340412 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8946760 0.9559299 0.8924227 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 641.4796981184 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.000250 0.000000 0.000132 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.504201422 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-01 1.59D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.48D-02 3.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.33D-07 8.30D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.78D-10 1.99D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.31D-13 4.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195269 0.000609652 -0.000091277 2 6 -0.008755006 0.002027436 0.005178446 3 6 -0.002032596 0.000079275 0.000979168 4 6 -0.002034575 -0.000078456 0.000980917 5 6 -0.008757416 -0.002028164 0.005179721 6 6 -0.000195544 -0.000610081 -0.000090997 7 1 0.000124172 0.000015339 -0.000076119 8 1 -0.001056295 0.000211004 0.000597377 9 1 -0.000225023 -0.000006339 -0.000543811 10 1 -0.000225210 0.000006631 -0.000543461 11 1 -0.001056580 -0.000211088 0.000597458 12 1 0.000124139 -0.000015368 -0.000076087 13 6 0.008736015 -0.000239887 -0.007005106 14 6 0.001231786 0.000000979 0.001336433 15 6 0.008737799 0.000238486 -0.007006332 16 1 0.000277662 0.000019411 -0.000048892 17 1 0.000137823 0.000000177 0.000163450 18 1 -0.000002762 0.000000044 0.000132936 19 1 0.000277763 -0.000019523 -0.000048879 20 8 0.002102034 -0.000164706 -0.000044065 21 8 0.002104830 0.000165255 -0.000046005 22 1 0.000340919 0.000044046 0.000237667 23 1 0.000341333 -0.000044126 0.000237459 ------------------------------------------------------------------- Cartesian Forces: Max 0.008757416 RMS 0.002675029 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 = 0.000000667 at pt 33 Maximum DWI gradient std dev = 0.004612985 at pt 47 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 2.39036 # 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 -0.851782 0.726977 1.448589 2 6 0 -1.290220 1.410094 0.374108 3 6 0 -2.135535 0.780009 -0.707516 4 6 0 -2.135388 -0.780211 -0.707478 5 6 0 -1.290056 -1.410065 0.374267 6 6 0 -0.851719 -0.726772 1.448679 7 1 0 -0.340393 1.247411 2.254221 8 1 0 -1.150129 2.488385 0.318429 9 1 0 -3.166367 1.134032 -0.561455 10 1 0 -3.166167 -1.134422 -0.561508 11 1 0 -1.149848 -2.488349 0.318729 12 1 0 -0.340302 -1.247062 2.254386 13 6 0 0.871723 0.667979 -1.027546 14 6 0 2.568324 0.000038 0.212491 15 6 0 0.871723 -0.668076 -1.027447 16 1 0 0.382834 1.392260 -1.655299 17 1 0 3.472462 -0.000011 -0.423747 18 1 0 2.830958 0.000118 1.272257 19 1 0 0.382864 -1.392445 -1.655120 20 8 0 1.778741 1.144102 -0.088152 21 8 0 1.778735 -1.144064 -0.087978 22 1 0 -1.847749 -1.169487 -1.693550 23 1 0 -1.848068 1.169288 -1.693638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346621 0.000000 3 C 2.509906 1.510455 0.000000 4 C 2.927095 2.584873 1.560220 0.000000 5 C 2.431708 2.820159 2.584863 1.510455 0.000000 6 C 1.453749 2.431704 2.927073 2.509915 1.346622 7 H 1.086928 2.112691 3.494694 4.013093 3.390910 8 H 2.113961 1.088778 2.223091 3.564679 3.901360 9 H 3.092455 2.114572 1.099673 2.179120 3.296748 10 H 3.586317 3.296834 2.179121 1.099672 2.114579 11 H 3.421074 3.901362 3.564677 2.223089 1.088778 12 H 2.192658 3.390910 4.013072 3.494699 2.112689 13 C 3.017481 2.681298 3.026313 3.352970 3.310081 14 C 3.708572 4.111294 4.856034 4.855928 4.111163 15 C 3.323762 3.310156 3.353044 3.026164 2.681163 16 H 3.406024 2.630193 2.759587 3.458241 3.843270 17 H 4.767939 5.030716 5.669091 5.668968 5.030572 18 H 3.757924 4.447337 5.403127 5.403041 4.447219 19 H 3.955921 3.843331 3.458300 2.759429 2.630092 20 O 3.074933 3.114956 3.979665 4.405332 4.019343 21 O 3.575116 4.019419 4.405383 3.979514 3.114788 22 H 3.802837 3.352653 2.203547 1.098459 2.155172 23 H 3.325932 2.155169 1.098459 2.203545 3.352711 6 7 8 9 10 6 C 0.000000 7 H 2.192659 0.000000 8 H 3.421075 2.437823 0.000000 9 H 3.586200 3.990867 2.583347 0.000000 10 H 3.092523 4.646122 4.238328 2.268454 0.000000 11 H 2.113959 4.284536 4.976734 4.238244 2.583307 12 H 1.086928 2.494473 4.284544 4.645989 3.990922 13 C 3.323744 3.546119 3.035360 4.091529 4.446391 14 C 3.708519 3.766330 4.475488 5.896747 5.896648 15 C 3.017432 3.988441 3.982777 4.446449 4.091348 16 H 3.955894 3.978491 2.728932 3.722902 4.491759 17 H 4.767883 4.823427 5.302008 6.736399 6.736265 18 H 3.757872 3.546472 4.790649 6.373081 6.373019 19 H 3.406007 4.772304 4.615821 4.491795 3.722658 20 O 3.575100 3.160398 3.248181 4.967716 5.465149 21 O 3.074856 3.961787 4.683813 5.465157 4.967533 22 H 3.325910 4.868102 4.232583 2.885584 1.738096 23 H 3.802883 4.226675 2.505105 1.738100 2.885512 11 12 13 14 15 11 H 0.000000 12 H 2.437812 0.000000 13 C 3.982664 3.988417 0.000000 14 C 4.475283 3.766258 2.205061 0.000000 15 C 3.035182 3.546076 1.336055 2.205058 0.000000 16 H 4.615736 4.772273 1.075950 3.194260 2.208663 17 H 5.301778 4.823350 2.752205 1.105561 2.752201 18 H 4.790459 3.546396 3.094145 1.091824 3.094143 19 H 2.728789 3.978485 2.208660 3.194247 1.075949 20 O 4.683683 3.961754 1.389905 1.422221 2.233595 21 O 3.247940 3.160317 2.233598 1.422217 1.389906 22 H 2.505140 4.226656 3.348935 4.949998 2.844404 23 H 4.232663 4.868163 2.844689 4.950253 3.349176 16 17 18 19 20 16 H 0.000000 17 H 3.605682 0.000000 18 H 4.062260 1.813272 0.000000 19 H 2.784704 3.605658 4.062257 0.000000 20 O 2.113313 2.071307 2.065568 3.292102 0.000000 21 O 3.292108 2.071306 2.065566 2.113311 2.288166 22 H 3.396985 5.593275 5.661650 2.242057 4.591452 23 H 2.242345 5.593562 5.661871 3.397207 3.966354 21 22 23 21 O 0.000000 22 H 3.966093 0.000000 23 H 4.591672 2.338775 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8883422 0.9499797 0.8877483 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 640.4362728990 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.03D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.000262 0.000000 0.000138 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.505934738 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-01 1.60D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.46D-02 3.26D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-04 2.50D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.25D-07 6.64D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.69D-10 1.85D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-13 4.41D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272657 0.000491578 -0.000062990 2 6 -0.008237269 0.001719845 0.004800138 3 6 -0.002185771 0.000063973 0.001007762 4 6 -0.002187648 -0.000063230 0.001009391 5 6 -0.008239462 -0.001720476 0.004801266 6 6 -0.000272973 -0.000491987 -0.000062704 7 1 0.000076394 0.000016046 -0.000052038 8 1 -0.001048315 0.000181889 0.000587156 9 1 -0.000220470 0.000002881 -0.000503740 10 1 -0.000220651 -0.000002614 -0.000503405 11 1 -0.001048591 -0.000181970 0.000587233 12 1 0.000076357 -0.000016078 -0.000052007 13 6 0.008273337 -0.000165292 -0.006475423 14 6 0.001253245 0.000000932 0.001398950 15 6 0.008274853 0.000164041 -0.006476460 16 1 0.000347405 0.000012833 -0.000143230 17 1 0.000163164 0.000000171 0.000202953 18 1 -0.000033085 0.000000041 0.000145851 19 1 0.000347491 -0.000012950 -0.000143227 20 8 0.002269436 -0.000161434 -0.000271895 21 8 0.002272130 0.000161881 -0.000273731 22 1 0.000306344 0.000047111 0.000240168 23 1 0.000306733 -0.000047191 0.000239981 ------------------------------------------------------------------- Cartesian Forces: Max 0.008274853 RMS 0.002522792 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 = 0.000000449 at pt 33 Maximum DWI gradient std dev = 0.003978799 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 2.65595 # 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 -0.852379 0.727836 1.448516 2 6 0 -1.305390 1.413078 0.382879 3 6 0 -2.139740 0.780053 -0.705567 4 6 0 -2.139596 -0.780253 -0.705525 5 6 0 -1.305230 -1.413051 0.383040 6 6 0 -0.852317 -0.727633 1.448606 7 1 0 -0.339109 1.247802 2.253253 8 1 0 -1.173435 2.492635 0.331421 9 1 0 -3.172196 1.134509 -0.572140 10 1 0 -3.172000 -1.134893 -0.572185 11 1 0 -1.173160 -2.492600 0.331722 12 1 0 -0.339019 -1.247454 2.253419 13 6 0 0.887007 0.667479 -1.039359 14 6 0 2.570710 0.000039 0.215207 15 6 0 0.887010 -0.667578 -1.039262 16 1 0 0.390859 1.393213 -1.659672 17 1 0 3.476490 -0.000007 -0.418770 18 1 0 2.829844 0.000119 1.275731 19 1 0 0.390891 -1.393400 -1.659492 20 8 0 1.782103 1.143910 -0.088672 21 8 0 1.782102 -1.143871 -0.088501 22 1 0 -1.841130 -1.168583 -1.688769 23 1 0 -1.841441 1.168383 -1.688861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345495 0.000000 3 C 2.509999 1.510488 0.000000 4 C 2.927653 2.586740 1.560306 0.000000 5 C 2.433868 2.826129 2.586731 1.510488 0.000000 6 C 1.455469 2.433864 2.927633 2.510008 1.345496 7 H 1.086928 2.111709 3.495093 4.013618 3.392819 8 H 2.113171 1.088808 2.223066 3.566583 3.908249 9 H 3.103221 2.115332 1.099731 2.179534 3.299696 10 H 3.596336 3.299778 2.179534 1.099730 2.115338 11 H 3.423644 3.908251 3.566582 2.223064 1.088808 12 H 2.193896 3.392819 4.013599 3.495097 2.111706 13 C 3.036219 2.717587 3.047177 3.371602 3.340318 14 C 3.710563 4.129036 4.862570 4.862467 4.128911 15 C 3.340911 3.340393 3.371676 3.047034 2.717459 16 H 3.413092 2.655120 2.773123 3.469517 3.863224 17 H 4.770285 5.050329 5.677393 5.677274 5.050192 18 H 3.757419 4.460246 5.406534 5.406449 4.460133 19 H 3.962963 3.863284 3.469577 2.772971 2.655023 20 O 3.078402 3.134872 3.986704 4.411648 4.036358 21 O 3.578575 4.036433 4.411700 3.986559 3.134713 22 H 3.796918 3.353165 2.202961 1.098476 2.153913 23 H 3.318954 2.153911 1.098477 2.202959 3.353222 6 7 8 9 10 6 C 0.000000 7 H 2.193896 0.000000 8 H 3.423645 2.437037 0.000000 9 H 3.596224 4.002757 2.579917 0.000000 10 H 3.103286 4.656780 4.239071 2.269402 0.000000 11 H 2.113168 4.287018 4.985235 4.238990 2.579879 12 H 1.086928 2.495255 4.287025 4.656654 4.002810 13 C 3.340891 3.561099 3.075004 4.112608 4.465684 14 C 3.710511 3.765314 4.499462 5.906599 5.906503 15 C 3.036173 4.001587 4.013869 4.465744 4.112432 16 H 3.962936 3.983086 2.760470 3.734302 4.501989 17 H 4.770231 4.822399 5.328964 6.746531 6.746401 18 H 3.757369 3.543237 4.809428 6.381689 6.381628 19 H 3.413076 4.776863 4.638116 4.502027 3.734066 20 O 3.578557 3.161479 3.275781 4.977842 5.474474 21 O 3.078330 3.962758 4.704860 5.474486 4.977665 22 H 3.318932 4.861534 4.234560 2.884932 1.737558 23 H 3.796965 4.219428 2.506275 1.737563 2.884862 11 12 13 14 15 11 H 0.000000 12 H 2.437026 0.000000 13 C 4.013758 4.001561 0.000000 14 C 4.499266 3.765245 2.203240 0.000000 15 C 3.074834 3.561059 1.335056 2.203237 0.000000 16 H 4.638033 4.776831 1.075937 3.194973 2.208604 17 H 5.328743 4.822325 2.745195 1.105606 2.745191 18 H 4.809246 3.543163 3.095097 1.091724 3.095095 19 H 2.760332 3.983082 2.208601 3.194962 1.075936 20 O 4.704734 3.962722 1.389960 1.422211 2.233003 21 O 3.275550 3.161403 2.233005 1.422207 1.389961 22 H 2.506310 4.219407 3.351953 4.945213 2.848791 23 H 4.234637 4.861595 2.849067 4.945460 3.352189 16 17 18 19 20 16 H 0.000000 17 H 3.605832 0.000000 18 H 4.062752 1.813693 0.000000 19 H 2.786613 3.605809 4.062748 0.000000 20 O 2.113233 2.070859 2.065821 3.292551 0.000000 21 O 3.292556 2.070858 2.065819 2.113231 2.287781 22 H 3.397855 5.590666 5.654389 2.243505 4.586475 23 H 2.243783 5.590944 5.654604 3.398073 3.961222 21 22 23 21 O 0.000000 22 H 3.960969 0.000000 23 H 4.586691 2.336966 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8822532 0.9438257 0.8829305 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 639.3731685210 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.000272 0.000000 0.000148 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.507568615 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-01 1.61D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 3.33D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-04 2.51D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.17D-07 7.58D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.59D-10 1.70D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.14D-13 4.38D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365605 0.000393491 -0.000035546 2 6 -0.007670445 0.001424649 0.004405181 3 6 -0.002295161 0.000050255 0.001024322 4 6 -0.002296917 -0.000049590 0.001025829 5 6 -0.007672428 -0.001425187 0.004406180 6 6 -0.000365949 -0.000393895 -0.000035275 7 1 0.000036272 0.000015786 -0.000032685 8 1 -0.001015520 0.000150063 0.000564445 9 1 -0.000214027 0.000010090 -0.000456466 10 1 -0.000214201 -0.000009844 -0.000456149 11 1 -0.001015785 -0.000150129 0.000564518 12 1 0.000036232 -0.000015818 -0.000032655 13 6 0.007762958 -0.000112914 -0.005927953 14 6 0.001252940 0.000000872 0.001450100 15 6 0.007764262 0.000111790 -0.005928821 16 1 0.000398197 0.000008349 -0.000213783 17 1 0.000185044 0.000000166 0.000240790 18 1 -0.000064059 0.000000040 0.000156575 19 1 0.000398278 -0.000008457 -0.000213785 20 8 0.002409365 -0.000143597 -0.000490385 21 8 0.002411923 0.000143958 -0.000492113 22 1 0.000267131 0.000048410 0.000238922 23 1 0.000267494 -0.000048486 0.000238755 ------------------------------------------------------------------- Cartesian Forces: Max 0.007764262 RMS 0.002360749 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 = 0.000000289 at pt 33 Maximum DWI gradient std dev = 0.003621584 at pt 71 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 2.92155 # 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 -0.853212 0.728560 1.448505 2 6 0 -1.320427 1.415689 0.391434 3 6 0 -2.144419 0.780075 -0.703454 4 6 0 -2.144279 -0.780273 -0.703410 5 6 0 -1.320271 -1.415663 0.391596 6 6 0 -0.853151 -0.728357 1.448596 7 1 0 -0.338627 1.248201 2.252614 8 1 0 -1.197306 2.496525 0.344632 9 1 0 -3.178232 1.135156 -0.582387 10 1 0 -3.178039 -1.135534 -0.582425 11 1 0 -1.197037 -2.496492 0.344935 12 1 0 -0.338538 -1.247854 2.252780 13 6 0 0.902266 0.667092 -1.050892 14 6 0 2.573241 0.000041 0.218203 15 6 0 0.902271 -0.667192 -1.050796 16 1 0 0.400597 1.393863 -1.665592 17 1 0 3.481291 -0.000003 -0.412587 18 1 0 2.827927 0.000120 1.279718 19 1 0 0.400631 -1.394054 -1.665412 20 8 0 1.785888 1.143737 -0.089550 21 8 0 1.785890 -1.143698 -0.089382 22 1 0 -1.835019 -1.167615 -1.683728 23 1 0 -1.835322 1.167413 -1.683825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344558 0.000000 3 C 2.510139 1.510546 0.000000 4 C 2.928168 2.588371 1.560348 0.000000 5 C 2.435752 2.831351 2.588362 1.510545 0.000000 6 C 1.456917 2.435749 2.928150 2.510147 1.344559 7 H 1.086930 2.110918 3.495478 4.014120 3.394581 8 H 2.112496 1.088832 2.222996 3.568271 3.914401 9 H 3.113769 2.116238 1.099777 2.180040 3.302626 10 H 3.606153 3.302705 2.180040 1.099776 2.116245 11 H 3.425937 3.914403 3.568269 2.222994 1.088833 12 H 2.194985 3.394581 4.014103 3.495482 2.110916 13 C 3.054909 2.753373 3.068512 3.390729 3.370209 14 C 3.712810 4.146651 4.869724 4.869625 4.146530 15 C 3.358028 3.370283 3.390804 3.068376 2.753252 16 H 3.422319 2.682117 2.789185 3.482680 3.884179 17 H 4.773090 5.070220 5.686980 5.686865 5.070089 18 H 3.756315 4.472329 5.409762 5.409680 4.472220 19 H 3.971661 3.884238 3.482740 2.789039 2.682025 20 O 3.082667 3.155074 3.994552 4.418693 4.053425 21 O 3.582640 4.053498 4.418746 3.994413 3.154924 22 H 3.790819 3.353291 2.202308 1.098498 2.152549 23 H 3.311891 2.152547 1.098498 2.202305 3.353346 6 7 8 9 10 6 C 0.000000 7 H 2.194985 0.000000 8 H 3.425937 2.436399 0.000000 9 H 3.606047 4.014146 2.576190 0.000000 10 H 3.113831 4.667108 4.239645 2.270689 0.000000 11 H 2.112493 4.289386 4.993017 4.239567 2.576155 12 H 1.086930 2.496054 4.289392 4.666987 4.014196 13 C 3.358006 3.576403 3.114887 4.133890 4.485288 14 C 3.712760 3.765063 4.523874 5.916829 5.916735 15 C 3.054867 4.015106 4.045313 4.485351 4.133721 16 H 3.971633 3.989988 2.794666 3.748104 4.514171 17 H 4.773038 4.822146 5.356801 6.757712 6.757585 18 H 3.756266 3.539957 4.827932 6.389811 6.389751 19 H 3.422305 4.783194 4.661575 4.514212 3.747876 20 O 3.582619 3.163892 3.304239 4.988532 5.484394 21 O 3.082600 3.964807 4.726421 5.484409 4.988362 22 H 3.311868 4.854909 4.236371 2.884428 1.737124 23 H 3.790866 4.212146 2.507637 1.737128 2.884360 11 12 13 14 15 11 H 0.000000 12 H 2.436390 0.000000 13 C 4.045204 4.015079 0.000000 14 C 4.523686 3.764996 2.201753 0.000000 15 C 3.114723 3.576366 1.334284 2.201749 0.000000 16 H 4.661493 4.783161 1.075976 3.195591 2.208529 17 H 5.356590 4.822075 2.739310 1.105646 2.739306 18 H 4.827756 3.539885 3.095927 1.091641 3.095925 19 H 2.794533 3.989985 2.208527 3.195581 1.075975 20 O 4.726298 3.964771 1.390020 1.422209 2.232541 21 O 3.304019 3.163822 2.232544 1.422205 1.390021 22 H 2.507671 4.212125 3.355497 4.941004 2.853732 23 H 4.236446 4.854971 2.854000 4.941244 3.355729 16 17 18 19 20 16 H 0.000000 17 H 3.606045 0.000000 18 H 4.063164 1.814052 0.000000 19 H 2.787917 3.606024 4.063161 0.000000 20 O 2.113173 2.070480 2.066060 3.292819 0.000000 21 O 3.292824 2.070479 2.066058 2.113171 2.287435 22 H 3.399924 5.589479 5.647007 2.247164 4.582000 23 H 2.247431 5.589748 5.647217 3.400137 3.956695 21 22 23 21 O 0.000000 22 H 3.956450 0.000000 23 H 4.582211 2.335027 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8764245 0.9374825 0.8779730 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 638.2938599973 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.02D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.000281 0.000000 0.000162 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.509097616 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-01 1.62D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 3.38D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-07 7.57D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.50D-10 1.65D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.07D-13 4.34D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468586 0.000313943 -0.000006401 2 6 -0.007083785 0.001155742 0.004009288 3 6 -0.002364018 0.000038765 0.001031281 4 6 -0.002365647 -0.000038168 0.001032660 5 6 -0.007085564 -0.001156197 0.004010166 6 6 -0.000468942 -0.000314338 -0.000006143 7 1 0.000004004 0.000014737 -0.000017862 8 1 -0.000963154 0.000118539 0.000531941 9 1 -0.000206600 0.000015178 -0.000405376 10 1 -0.000206766 -0.000014955 -0.000405081 11 1 -0.000963404 -0.000118593 0.000532009 12 1 0.000003965 -0.000014769 -0.000017834 13 6 0.007234514 -0.000076460 -0.005390446 14 6 0.001233598 0.000000813 0.001488879 15 6 0.007235638 0.000075462 -0.005391175 16 1 0.000430927 0.000005297 -0.000261433 17 1 0.000202378 0.000000159 0.000275447 18 1 -0.000094094 0.000000037 0.000164501 19 1 0.000431002 -0.000005399 -0.000261440 20 8 0.002520239 -0.000115271 -0.000689917 21 8 0.002522647 0.000115550 -0.000691518 22 1 0.000225658 0.000048160 0.000234301 23 1 0.000225993 -0.000048233 0.000234153 ------------------------------------------------------------------- Cartesian Forces: Max 0.007235638 RMS 0.002197401 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 = 0.000000169 at pt 33 Maximum DWI gradient std dev = 0.003469032 at pt 71 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 3.18714 # 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 -0.854335 0.729168 1.448568 2 6 0 -1.335300 1.417939 0.399761 3 6 0 -2.149562 0.780077 -0.701175 4 6 0 -2.149425 -0.780275 -0.701127 5 6 0 -1.335148 -1.417914 0.399925 6 6 0 -0.854274 -0.728967 1.448659 7 1 0 -0.338863 1.248595 2.252253 8 1 0 -1.221410 2.500008 0.357888 9 1 0 -3.184475 1.135939 -0.592075 10 1 0 -3.184286 -1.136311 -0.592106 11 1 0 -1.221147 -2.499976 0.358192 12 1 0 -0.338774 -1.248249 2.252420 13 6 0 0.917497 0.666789 -1.062147 14 6 0 2.575899 0.000043 0.221494 15 6 0 0.917504 -0.666892 -1.062052 16 1 0 0.411811 1.394293 -1.672811 17 1 0 3.486874 0.000001 -0.405128 18 1 0 2.825133 0.000121 1.284235 19 1 0 0.411847 -1.394486 -1.672632 20 8 0 1.790110 1.143601 -0.090803 21 8 0 1.790116 -1.143561 -0.090637 22 1 0 -1.829527 -1.166601 -1.678457 23 1 0 -1.829821 1.166397 -1.678558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343774 0.000000 3 C 2.510298 1.510612 0.000000 4 C 2.928629 2.589768 1.560352 0.000000 5 C 2.437374 2.835853 2.589760 1.510612 0.000000 6 C 1.458135 2.437371 2.928612 2.510305 1.343774 7 H 1.086934 2.110283 3.495837 4.014587 3.396170 8 H 2.111918 1.088851 2.222890 3.569731 3.919797 9 H 3.123978 2.117242 1.099811 2.180618 3.305486 10 H 3.615665 3.305562 2.180618 1.099811 2.117248 11 H 3.427950 3.919798 3.569729 2.222888 1.088851 12 H 2.195942 3.396170 4.014571 3.495840 2.110280 13 C 3.073591 2.788636 3.090305 3.410328 3.399713 14 C 3.715352 4.164094 4.877474 4.877378 4.163979 15 C 3.375146 3.399786 3.410403 3.090174 2.788521 16 H 3.433441 2.710813 2.807485 3.497549 3.905971 17 H 4.776397 5.090359 5.697857 5.697746 5.090234 18 H 3.754597 4.483492 5.412742 5.412662 4.483387 19 H 3.981835 3.906029 3.497609 2.807346 2.710725 20 O 3.087800 3.175548 4.003214 4.426481 4.070554 21 O 3.587393 4.070626 4.426535 4.003082 3.175405 22 H 3.784603 3.353072 2.201604 1.098524 2.151102 23 H 3.304793 2.151100 1.098524 2.201602 3.353127 6 7 8 9 10 6 C 0.000000 7 H 2.195942 0.000000 8 H 3.427951 2.435887 0.000000 9 H 3.615564 4.024973 2.572303 0.000000 10 H 3.124037 4.677028 4.240069 2.272250 0.000000 11 H 2.111916 4.291582 4.999984 4.239994 2.572269 12 H 1.086934 2.496844 4.291588 4.676913 4.025021 13 C 3.375123 3.591961 3.154696 4.155387 4.505189 14 C 3.715303 3.765461 4.548404 5.927399 5.927307 15 C 3.073552 4.028917 4.076817 4.505254 4.155223 16 H 3.981806 3.998858 2.830857 3.764042 4.528111 17 H 4.776347 4.822543 5.385180 6.769949 6.769825 18 H 3.754549 3.536469 4.845829 6.397344 6.397284 19 H 3.433429 4.791050 4.685895 4.528155 3.763823 20 O 3.587370 3.167564 3.333229 4.999784 5.494900 21 O 3.087738 3.967883 4.748269 5.494918 4.999620 22 H 3.304768 4.848271 4.237986 2.884059 1.736792 23 H 3.784651 4.204877 2.509142 1.736796 2.883993 11 12 13 14 15 11 H 0.000000 12 H 2.435878 0.000000 13 C 4.076710 4.028888 0.000000 14 C 4.548223 3.765397 2.200587 0.000000 15 C 3.154539 3.591927 1.333682 2.200583 0.000000 16 H 4.685815 4.791017 1.076053 3.196186 2.208447 17 H 5.384979 4.822476 2.734589 1.105681 2.734585 18 H 4.845660 3.536399 3.096615 1.091574 3.096614 19 H 2.830728 3.998856 2.208445 3.196176 1.076052 20 O 4.748149 3.967845 1.390077 1.422223 2.232186 21 O 3.333019 3.167500 2.232188 1.422220 1.390077 22 H 2.509174 4.204855 3.359657 4.937474 2.859343 23 H 4.238058 4.848332 2.859603 4.937707 3.359885 16 17 18 19 20 16 H 0.000000 17 H 3.606533 0.000000 18 H 4.063491 1.814345 0.000000 19 H 2.788779 3.606515 4.063488 0.000000 20 O 2.113127 2.070176 2.066288 3.292974 0.000000 21 O 3.292978 2.070175 2.066286 2.113125 2.287162 22 H 3.403206 5.589852 5.639560 2.252937 4.578150 23 H 2.253194 5.590112 5.639764 3.403415 3.952897 21 22 23 21 O 0.000000 22 H 3.952660 0.000000 23 H 4.578357 2.332998 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8708578 0.9309654 0.8728799 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 637.2009955569 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.000289 0.000000 0.000179 Rot= 1.000000 0.000000 0.000095 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.510520801 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-01 1.63D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 3.44D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.19D-04 2.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-07 7.19D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.42D-10 1.53D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-13 4.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000576385 0.000250680 0.000025559 2 6 -0.006498080 0.000920824 0.003623922 3 6 -0.002396810 0.000029663 0.001030282 4 6 -0.002398306 -0.000029131 0.001031531 5 6 -0.006499664 -0.000921204 0.003624690 6 6 -0.000576742 -0.000251066 0.000025799 7 1 -0.000021128 0.000013148 -0.000006910 8 1 -0.000896826 0.000089635 0.000492486 9 1 -0.000198901 0.000018322 -0.000353208 10 1 -0.000199058 -0.000018121 -0.000352936 11 1 -0.000897059 -0.000089675 0.000492547 12 1 -0.000021168 -0.000013180 -0.000006883 13 6 0.006709679 -0.000051346 -0.004880827 14 6 0.001198544 0.000000749 0.001513923 15 6 0.006710653 0.000050462 -0.004881437 16 1 0.000447788 0.000003111 -0.000289224 17 1 0.000214534 0.000000152 0.000305732 18 1 -0.000121803 0.000000035 0.000169093 19 1 0.000447860 -0.000003203 -0.000289234 20 8 0.002601288 -0.000081108 -0.000863417 21 8 0.002603531 0.000081321 -0.000864889 22 1 0.000183874 0.000046678 0.000226765 23 1 0.000184179 -0.000046746 0.000226637 ------------------------------------------------------------------- Cartesian Forces: Max 0.006710653 RMS 0.002038436 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 = 0.000000080 at pt 33 Maximum DWI gradient std dev = 0.003429966 at pt 71 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 3.45274 # 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 -0.855798 0.729683 1.448718 2 6 0 -1.349976 1.419853 0.407847 3 6 0 -2.155156 0.780065 -0.698724 4 6 0 -2.155022 -0.780262 -0.698674 5 6 0 -1.349827 -1.419828 0.408014 6 6 0 -0.855738 -0.729482 1.448810 7 1 0 -0.339741 1.248973 2.252126 8 1 0 -1.245429 2.503060 0.371019 9 1 0 -3.190930 1.136823 -0.601099 10 1 0 -3.190744 -1.137190 -0.601123 11 1 0 -1.245172 -2.503030 0.371326 12 1 0 -0.339654 -1.248627 2.252293 13 6 0 0.932699 0.666551 -1.073132 14 6 0 2.578667 0.000044 0.225085 15 6 0 0.932708 -0.666656 -1.073039 16 1 0 0.424263 1.394565 -1.681082 17 1 0 3.493223 0.000005 -0.396352 18 1 0 2.821412 0.000122 1.289277 19 1 0 0.424301 -1.394760 -1.680903 20 8 0 1.794779 1.143514 -0.092436 21 8 0 1.794789 -1.143474 -0.092273 22 1 0 -1.824753 -1.165561 -1.672987 23 1 0 -1.825038 1.165356 -1.673092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343115 0.000000 3 C 2.510453 1.510676 0.000000 4 C 2.929028 2.590944 1.560327 0.000000 5 C 2.438755 2.839681 2.590937 1.510676 0.000000 6 C 1.459164 2.438752 2.929013 2.510459 1.343116 7 H 1.086941 2.109772 3.496158 4.015004 3.397576 8 H 2.111425 1.088864 2.222760 3.570967 3.924451 9 H 3.133745 2.118300 1.099834 2.181248 3.308238 10 H 3.624780 3.308310 2.181247 1.099834 2.118305 11 H 3.429696 3.924452 3.570965 2.222759 1.088864 12 H 2.196782 3.397575 4.014990 3.496160 2.109770 13 C 3.092319 2.823361 3.112541 3.430380 3.428804 14 C 3.718225 4.181326 4.885789 4.885695 4.181215 15 C 3.392311 3.428876 3.430455 3.112416 2.823252 16 H 3.446197 2.740837 2.827727 3.513930 3.928425 17 H 4.780240 5.110702 5.710000 5.709894 5.110583 18 H 3.752273 4.493665 5.415412 5.415334 4.493564 19 H 3.993299 3.928483 3.513992 2.827594 2.740753 20 O 3.093861 3.196268 4.012688 4.435016 4.087753 21 O 3.592908 4.087825 4.435071 4.012562 3.196134 22 H 3.778341 3.352558 2.200867 1.098553 2.149597 23 H 3.297717 2.149596 1.098554 2.200865 3.352611 6 7 8 9 10 6 C 0.000000 7 H 2.196782 0.000000 8 H 3.429696 2.435481 0.000000 9 H 3.624685 4.035189 2.568383 0.000000 10 H 3.133800 4.686472 4.240369 2.274014 0.000000 11 H 2.111423 4.293569 5.006090 4.240297 2.568350 12 H 1.086941 2.497600 4.293574 4.686364 4.035235 13 C 3.392287 3.607722 3.194148 4.177115 4.525379 14 C 3.718178 3.766406 4.572755 5.938274 5.938183 15 C 3.092283 4.042954 4.108124 4.525446 4.176957 16 H 3.993269 4.009366 2.868406 3.781853 4.543608 17 H 4.780192 4.823480 5.413775 6.783228 6.783108 18 H 3.752227 3.532646 4.862827 6.404207 6.404148 19 H 3.446186 4.800187 4.710773 4.543653 3.781642 20 O 3.592882 3.172423 3.362443 5.011595 5.505980 21 O 3.093804 3.971930 4.770197 5.506002 5.011438 22 H 3.297692 4.841667 4.239381 2.883809 1.736557 23 H 3.778389 4.197670 2.510735 1.736561 2.883745 11 12 13 14 15 11 H 0.000000 12 H 2.435473 0.000000 13 C 4.108020 4.042925 0.000000 14 C 4.572583 3.766344 2.199730 0.000000 15 C 3.193998 3.607691 1.333207 2.199726 0.000000 16 H 4.710694 4.800153 1.076157 3.196813 2.208362 17 H 5.413585 4.823416 2.731043 1.105711 2.731040 18 H 4.862665 3.532578 3.097150 1.091526 3.097149 19 H 2.868283 4.009366 2.208361 3.196805 1.076156 20 O 4.770080 3.971889 1.390123 1.422260 2.231920 21 O 3.362244 3.172364 2.231922 1.422257 1.390123 22 H 2.510767 4.197648 3.364520 4.934715 2.865734 23 H 4.239451 4.841728 2.865985 4.934941 3.364743 16 17 18 19 20 16 H 0.000000 17 H 3.607470 0.000000 18 H 4.063720 1.814572 0.000000 19 H 2.789325 3.607454 4.063718 0.000000 20 O 2.113087 2.069949 2.066507 3.293064 0.000000 21 O 3.293068 2.069948 2.066505 2.113085 2.286988 22 H 3.407694 5.591887 5.632110 2.260716 4.575039 23 H 2.260964 5.592138 5.632308 3.407899 3.949941 21 22 23 21 O 0.000000 22 H 3.949712 0.000000 23 H 4.575241 2.330916 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8655439 0.9242905 0.8676566 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 636.0965820697 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.000296 0.000000 0.000198 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.511840384 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 3.47D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.18D-04 2.54D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.99D-07 6.75D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.34D-10 1.57D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.98D-13 4.25D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000684023 0.000200939 0.000060321 2 6 -0.005926924 0.000722744 0.003256695 3 6 -0.002398517 0.000022926 0.001022439 4 6 -0.002399880 -0.000022453 0.001023557 5 6 -0.005928332 -0.000723058 0.003257365 6 6 -0.000684370 -0.000201309 0.000060544 7 1 -0.000040261 0.000011291 0.000001050 8 1 -0.000821969 0.000064873 0.000448904 9 1 -0.000191383 0.000019873 -0.000302069 10 1 -0.000191530 -0.000019693 -0.000301823 11 1 -0.000822182 -0.000064903 0.000448959 12 1 -0.000040300 -0.000011321 0.000001075 13 6 0.006202326 -0.000034503 -0.004409027 14 6 0.001151481 0.000000686 0.001523953 15 6 0.006203175 0.000033725 -0.004409541 16 1 0.000451816 0.000001373 -0.000301209 17 1 0.000221208 0.000000143 0.000330795 18 1 -0.000146141 0.000000032 0.000170019 19 1 0.000451884 -0.000001455 -0.000301223 20 8 0.002652480 -0.000045631 -0.001006482 21 8 0.002654551 0.000045785 -0.001007818 22 1 0.000143309 0.000044283 0.000216814 23 1 0.000143584 -0.000044346 0.000216704 ------------------------------------------------------------------- Cartesian Forces: Max 0.006203175 RMS 0.001887120 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 = 0.000000027 at pt 24 Maximum DWI gradient std dev = 0.003434723 at pt 71 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 3.71834 # 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 -0.857649 0.730119 1.448974 2 6 0 -1.364418 1.421463 0.415680 3 6 0 -2.161183 0.780043 -0.696100 4 6 0 -2.161053 -0.780238 -0.696047 5 6 0 -1.364273 -1.421439 0.415848 6 6 0 -0.857590 -0.729919 1.449067 7 1 0 -0.341200 1.249323 2.252198 8 1 0 -1.269086 2.505685 0.383876 9 1 0 -3.197603 1.137778 -0.609370 10 1 0 -3.197420 -1.138139 -0.609387 11 1 0 -1.268835 -2.505657 0.384185 12 1 0 -0.341114 -1.248979 2.252367 13 6 0 0.947874 0.666360 -1.083864 14 6 0 2.581525 0.000046 0.228974 15 6 0 0.947886 -0.666467 -1.083772 16 1 0 0.437738 1.394724 -1.690180 17 1 0 3.500300 0.000009 -0.386249 18 1 0 2.816740 0.000123 1.294823 19 1 0 0.437777 -1.394922 -1.690001 20 8 0 1.799895 1.143485 -0.094449 21 8 0 1.799909 -1.143444 -0.094288 22 1 0 -1.820782 -1.164510 -1.667357 23 1 0 -1.821060 1.164304 -1.667466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342560 0.000000 3 C 2.510584 1.510731 0.000000 4 C 2.929361 2.591920 1.560281 0.000000 5 C 2.439923 2.842902 2.591914 1.510730 0.000000 6 C 1.460039 2.439920 2.929348 2.510590 1.342561 7 H 1.086950 2.109362 3.496430 4.015362 3.398799 8 H 2.111006 1.088870 2.222617 3.571993 3.928408 9 H 3.142984 2.119380 1.099846 2.181910 3.310855 10 H 3.633424 3.310924 2.181909 1.099845 2.119385 11 H 3.431195 3.928409 3.571991 2.222616 1.088870 12 H 2.197516 3.398798 4.015350 3.496432 2.109360 13 C 3.111149 2.857535 3.135207 3.450866 3.457465 14 C 3.721467 4.198303 4.894633 4.894543 4.198198 15 C 3.409577 3.457536 3.450940 3.135087 2.857433 16 H 3.460348 2.771845 2.849635 3.531639 3.951376 17 H 4.784644 5.131190 5.723360 5.723258 5.131077 18 H 3.749372 4.502797 5.417727 5.417651 4.502700 19 H 4.005882 3.951433 3.531700 2.849509 2.771766 20 O 3.100898 3.217201 4.022961 4.444293 4.105021 21 O 3.599238 4.105092 4.444348 4.022841 3.217075 22 H 3.772104 3.351801 2.200114 1.098587 2.148058 23 H 3.290726 2.148057 1.098587 2.200112 3.351853 6 7 8 9 10 6 C 0.000000 7 H 2.197516 0.000000 8 H 3.431194 2.435168 0.000000 9 H 3.633334 4.044756 2.564544 0.000000 10 H 3.143037 4.695385 4.240578 2.275917 0.000000 11 H 2.111004 4.295329 5.011342 4.240508 2.564513 12 H 1.086950 2.498302 4.295333 4.695282 4.044799 13 C 3.409550 3.623654 3.233000 4.199090 4.545856 14 C 3.721422 3.767817 4.596675 5.949417 5.949329 15 C 3.111116 4.057178 4.139022 4.545924 4.198937 16 H 4.005852 4.021222 2.906749 3.801298 4.560469 17 H 4.784598 4.824864 5.442293 6.797515 6.797399 18 H 3.749326 3.528406 4.878692 6.410345 6.410286 19 H 3.460340 4.810381 4.735935 4.560517 3.801095 20 O 3.599210 3.178402 3.391612 5.023959 5.517620 21 O 3.100846 3.976893 4.792026 5.517645 5.023809 22 H 3.290700 4.835149 4.240550 2.883661 1.736413 23 H 3.772152 4.190582 2.512367 1.736416 2.883599 11 12 13 14 15 11 H 0.000000 12 H 2.435161 0.000000 13 C 4.138920 4.057148 0.000000 14 C 4.596510 3.767757 2.199166 0.000000 15 C 3.232857 3.623626 1.332827 2.199164 0.000000 16 H 4.735857 4.810347 1.076277 3.197515 2.208277 17 H 5.442112 4.824803 2.728657 1.105734 2.728654 18 H 4.878536 3.528340 3.097529 1.091494 3.097527 19 H 2.906631 4.021223 2.208276 3.197507 1.076276 20 O 4.791913 3.976851 1.390155 1.422322 2.231727 21 O 3.391423 3.178349 2.231730 1.422319 1.390155 22 H 2.512398 4.190559 3.370164 4.932805 2.873002 23 H 4.240617 4.835210 2.873244 4.933025 3.370382 16 17 18 19 20 16 H 0.000000 17 H 3.608983 0.000000 18 H 4.063841 1.814733 0.000000 19 H 2.789645 3.608968 4.063839 0.000000 20 O 2.113043 2.069797 2.066719 3.293123 0.000000 21 O 3.293126 2.069796 2.066717 2.113041 2.286929 22 H 3.413373 5.595647 5.624721 2.270395 4.572766 23 H 2.270633 5.595889 5.624914 3.413574 3.947928 21 22 23 21 O 0.000000 22 H 3.947707 0.000000 23 H 4.572965 2.328814 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8604651 0.9174748 0.8623098 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 634.9821427069 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.000304 0.000000 0.000220 Rot= 1.000000 0.000000 0.000102 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.513060516 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-01 1.65D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 3.50D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-04 2.55D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-07 6.33D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-10 1.70D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-13 4.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000786597 0.000161955 0.000097328 2 6 -0.005378105 0.000560690 0.002911572 3 6 -0.002373959 0.000018364 0.001008459 4 6 -0.002375189 -0.000017946 0.001009447 5 6 -0.005379359 -0.000560948 0.002912156 6 6 -0.000786926 -0.000162304 0.000097530 7 1 -0.000054652 0.000009360 0.000006876 8 1 -0.000743312 0.000044916 0.000403706 9 1 -0.000184205 0.000020230 -0.000253412 10 1 -0.000184341 -0.000020071 -0.000253192 11 1 -0.000743504 -0.000044937 0.000403755 12 1 -0.000054688 -0.000009389 0.000006898 13 6 0.005719455 -0.000023535 -0.003978205 14 6 0.001095810 0.000000624 0.001517947 15 6 0.005720200 0.000022854 -0.003978644 16 1 0.000446171 -0.000000026 -0.000301688 17 1 0.000222495 0.000000134 0.000350103 18 1 -0.000166385 0.000000029 0.000167210 19 1 0.000446236 -0.000000047 -0.000301704 20 8 0.002674289 -0.000012352 -0.001117313 21 8 0.002676185 0.000012458 -0.001118512 22 1 0.000105068 0.000041242 0.000204889 23 1 0.000105313 -0.000041300 0.000204795 ------------------------------------------------------------------- Cartesian Forces: Max 0.005720200 RMS 0.001744707 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 = 0.000000014 at pt 73 Maximum DWI gradient std dev = 0.003447325 at pt 71 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 3.98393 # 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 -0.859925 0.730493 1.449354 2 6 0 -1.378590 1.422807 0.423245 3 6 0 -2.167624 0.780015 -0.693302 4 6 0 -2.167497 -0.780209 -0.693247 5 6 0 -1.378448 -1.422784 0.423414 6 6 0 -0.859867 -0.730294 1.449448 7 1 0 -0.343195 1.249639 2.252450 8 1 0 -1.292147 2.507908 0.396335 9 1 0 -3.204499 1.138772 -0.616814 10 1 0 -3.204320 -1.139129 -0.616824 11 1 0 -1.291902 -2.507880 0.396645 12 1 0 -0.343110 -1.249295 2.252619 13 6 0 0.963024 0.666204 -1.094360 14 6 0 2.584455 0.000048 0.233149 15 6 0 0.963038 -0.666313 -1.094269 16 1 0 0.452054 1.394804 -1.699918 17 1 0 3.508052 0.000013 -0.374843 18 1 0 2.811119 0.000124 1.300833 19 1 0 0.452096 -1.395004 -1.699740 20 8 0 1.805452 1.143517 -0.096830 21 8 0 1.805469 -1.143476 -0.096671 22 1 0 -1.817689 -1.163464 -1.661609 23 1 0 -1.817959 1.163255 -1.661722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342093 0.000000 3 C 2.510678 1.510773 0.000000 4 C 2.929626 2.592723 1.560224 0.000000 5 C 2.440906 2.845592 2.592717 1.510772 0.000000 6 C 1.460787 2.440904 2.929614 2.510683 1.342093 7 H 1.086961 2.109033 3.496647 4.015656 3.399848 8 H 2.110656 1.088871 2.222472 3.572834 3.931733 9 H 3.151630 2.120458 1.099848 2.182592 3.313323 10 H 3.641533 3.313389 2.182590 1.099848 2.120463 11 H 3.432472 3.931733 3.572832 2.222471 1.088871 12 H 2.198157 3.399847 4.015645 3.496649 2.109032 13 C 3.130137 2.891147 3.158284 3.471767 3.485686 14 C 3.725111 4.214986 4.903969 4.903882 4.214884 15 C 3.426993 3.485756 3.471841 3.158170 2.891050 16 H 3.475703 2.803545 2.872970 3.550509 3.974680 17 H 4.789625 5.151752 5.737867 5.737768 5.151645 18 H 3.745939 4.510859 5.419657 5.419584 4.510765 19 H 4.019444 3.974737 3.550572 2.872850 2.803471 20 O 3.108940 3.238302 4.034011 4.454296 4.122350 21 O 3.606422 4.122421 4.454352 4.033897 3.238183 22 H 3.765963 3.350854 2.199360 1.098624 2.146509 23 H 3.283886 2.146508 1.098624 2.199358 3.350905 6 7 8 9 10 6 C 0.000000 7 H 2.198157 0.000000 8 H 3.432472 2.434936 0.000000 9 H 3.641448 4.053643 2.560877 0.000000 10 H 3.151679 4.703719 4.240728 2.277901 0.000000 11 H 2.110654 4.296860 5.015788 4.240660 2.560847 12 H 1.086961 2.498934 4.296864 4.703622 4.053685 13 C 3.426966 3.639744 3.271061 4.221329 4.566621 14 C 3.725068 3.769640 4.619960 5.960798 5.960712 15 C 3.130107 4.071565 4.169345 4.566690 4.221182 16 H 4.019413 4.034192 2.945422 3.822178 4.578535 17 H 4.789582 4.826627 5.470480 6.812757 6.812645 18 H 3.745895 3.523713 4.893249 6.415726 6.415668 19 H 3.475697 4.821455 4.761159 4.578585 3.821983 20 O 3.606392 3.185445 3.420510 5.036865 5.529799 21 O 3.108893 3.982728 4.813614 5.529827 5.036721 22 H 3.283859 4.828773 4.241497 2.883597 1.736350 23 H 3.766012 4.183674 2.513994 1.736354 2.883536 11 12 13 14 15 11 H 0.000000 12 H 2.434930 0.000000 13 C 4.169245 4.071534 0.000000 14 C 4.619802 3.769582 2.198882 0.000000 15 C 3.270924 3.639718 1.332518 2.198879 0.000000 16 H 4.761082 4.821420 1.076405 3.198316 2.208193 17 H 5.470309 4.826569 2.727394 1.105751 2.727391 18 H 4.893099 3.523649 3.097752 1.091479 3.097750 19 H 2.945310 4.034194 2.208192 3.198309 1.076405 20 O 4.813503 3.982684 1.390172 1.422411 2.231598 21 O 3.420331 3.185397 2.231600 1.422409 1.390171 22 H 2.514024 4.183651 3.376659 4.931809 2.881228 23 H 4.241562 4.828835 2.881463 4.932021 3.376873 16 17 18 19 20 16 H 0.000000 17 H 3.611147 0.000000 18 H 4.063844 1.814829 0.000000 19 H 2.789808 3.611134 4.063842 0.000000 20 O 2.112989 2.069719 2.066924 3.293172 0.000000 21 O 3.293174 2.069718 2.066923 2.112987 2.286993 22 H 3.420225 5.601157 5.617461 2.281883 4.571416 23 H 2.282112 5.601391 5.617648 3.420422 3.946946 21 22 23 21 O 0.000000 22 H 3.946734 0.000000 23 H 4.571611 2.326719 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8555976 0.9105363 0.8568482 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 633.8588521127 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.00D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.000312 0.000000 0.000242 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.514186277 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 3.60D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-04 2.56D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-07 5.95D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-10 1.81D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-13 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000879611 0.000131230 0.000135594 2 6 -0.004855928 0.000431214 0.002590076 3 6 -0.002327174 0.000015556 0.000988661 4 6 -0.002328273 -0.000015187 0.000989522 5 6 -0.004857051 -0.000431424 0.002590590 6 6 -0.000879920 -0.000131553 0.000135776 7 1 -0.000065433 0.000007503 0.000011310 8 1 -0.000664511 0.000029665 0.000358832 9 1 -0.000177349 0.000019764 -0.000208094 10 1 -0.000177474 -0.000019624 -0.000207902 11 1 -0.000664683 -0.000029680 0.000358875 12 1 -0.000065467 -0.000007531 0.000011330 13 6 0.005263443 -0.000016481 -0.003587200 14 6 0.001034347 0.000000563 0.001495389 15 6 0.005264099 0.000015886 -0.003587579 16 1 0.000433649 -0.000001096 -0.000294322 17 1 0.000218751 0.000000123 0.000363425 18 1 -0.000182155 0.000000025 0.000160790 19 1 0.000433710 0.000001031 -0.000294340 20 8 0.002667716 0.000016427 -0.001196221 21 8 0.002669439 -0.000016361 -0.001197286 22 1 0.000069831 0.000037764 0.000191427 23 1 0.000070046 -0.000037816 0.000191347 ------------------------------------------------------------------- Cartesian Forces: Max 0.005264099 RMS 0.001611190 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 = 0.000000031 at pt 70 Maximum DWI gradient std dev = 0.003463371 at pt 71 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 4.24953 # 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 -0.862657 0.730815 1.449879 2 6 0 -1.392453 1.423924 0.430530 3 6 0 -2.174457 0.779987 -0.690334 4 6 0 -2.174333 -0.780180 -0.690277 5 6 0 -1.392314 -1.423902 0.430701 6 6 0 -0.862600 -0.730617 1.449973 7 1 0 -0.345696 1.249915 2.252873 8 1 0 -1.314431 2.509765 0.408297 9 1 0 -3.211624 1.139784 -0.623370 10 1 0 -3.211449 -1.140135 -0.623373 11 1 0 -1.314192 -2.509738 0.408608 12 1 0 -0.345613 -1.249572 2.253043 13 6 0 0.978149 0.666075 -1.104636 14 6 0 2.587439 0.000049 0.237588 15 6 0 0.978164 -0.666185 -1.104547 16 1 0 0.467067 1.394830 -1.710148 17 1 0 3.516406 0.000017 -0.362185 18 1 0 2.804572 0.000125 1.307252 19 1 0 0.467110 -1.395032 -1.709970 20 8 0 1.811435 1.143609 -0.099561 21 8 0 1.811456 -1.143568 -0.099405 22 1 0 -1.815537 -1.162434 -1.655787 23 1 0 -1.815799 1.162224 -1.655903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341699 0.000000 3 C 2.510727 1.510802 0.000000 4 C 2.929824 2.593380 1.560166 0.000000 5 C 2.441734 2.847826 2.593374 1.510802 0.000000 6 C 1.461432 2.441732 2.929813 2.510731 1.341699 7 H 1.086974 2.108771 3.496808 4.015885 3.400738 8 H 2.110368 1.088867 2.222334 3.573518 3.934502 9 H 3.159630 2.121515 1.099843 2.183279 3.315635 10 H 3.649062 3.315699 2.183278 1.099842 2.121519 11 H 3.433558 3.934502 3.573517 2.222333 1.088868 12 H 2.198714 3.400737 4.015875 3.496810 2.108769 13 C 3.149334 2.924179 3.181752 3.493063 3.513454 14 C 3.729186 4.231334 4.913756 4.913671 4.231237 15 C 3.444608 3.513523 3.493137 3.181644 2.924088 16 H 3.492112 2.835694 2.897533 3.570406 3.998222 17 H 4.795188 5.172311 5.753430 5.753335 5.172209 18 H 3.742035 4.517839 5.421187 5.421116 4.517749 19 H 4.033876 3.998278 3.570468 2.897420 2.835624 20 O 3.118001 3.259520 4.045809 4.465003 4.139722 21 O 3.614481 4.139792 4.465060 4.045701 3.259408 22 H 3.759991 3.349771 2.198618 1.098664 2.144974 23 H 3.277266 2.144974 1.098664 2.198616 3.349821 6 7 8 9 10 6 C 0.000000 7 H 2.198714 0.000000 8 H 3.433557 2.434776 0.000000 9 H 3.648981 4.061828 2.557445 0.000000 10 H 3.159677 4.711440 4.240848 2.279919 0.000000 11 H 2.110367 4.298173 5.019503 4.240783 2.557417 12 H 1.086974 2.499487 4.298176 4.711348 4.061867 13 C 3.444580 3.655996 3.308184 4.243845 4.587672 14 C 3.729144 3.771846 4.642456 5.972384 5.972300 15 C 3.149307 4.086113 4.198970 4.587743 4.243703 16 H 4.033844 4.048100 2.984061 3.844334 4.597673 17 H 4.795147 4.828727 5.498132 6.828885 6.828777 18 H 3.741992 3.518575 4.906384 6.420338 6.420282 19 H 3.492107 4.833273 4.786270 4.597726 3.844146 20 O 3.614448 3.193503 3.448962 5.050298 5.542493 21 O 3.117960 3.989396 4.834850 5.542524 5.050161 22 H 3.277239 4.822601 4.242239 2.883600 1.736360 23 H 3.760040 4.177011 2.515583 1.736363 2.883542 11 12 13 14 15 11 H 0.000000 12 H 2.434770 0.000000 13 C 4.198872 4.086081 0.000000 14 C 4.642306 3.771791 2.198856 0.000000 15 C 3.308054 3.655973 1.332260 2.198854 0.000000 16 H 4.786195 4.833238 1.076537 3.199229 2.208111 17 H 5.497969 4.828673 2.727199 1.105761 2.727196 18 H 4.906240 3.518512 3.097825 1.091480 3.097824 19 H 2.983954 4.048105 2.208110 3.199223 1.076537 20 O 4.834741 3.989351 1.390173 1.422526 2.231522 21 O 3.448793 3.193461 2.231524 1.422524 1.390172 22 H 2.515612 4.176987 3.384064 4.931777 2.890483 23 H 4.242301 4.822662 2.890710 4.931984 3.384273 16 17 18 19 20 16 H 0.000000 17 H 3.613997 0.000000 18 H 4.063722 1.814863 0.000000 19 H 2.789862 3.613985 4.063720 0.000000 20 O 2.112919 2.069710 2.067124 3.293224 0.000000 21 O 3.293226 2.069709 2.067123 2.112917 2.287177 22 H 3.428240 5.608414 5.610396 2.295107 4.571060 23 H 2.295327 5.608640 5.610579 3.428434 3.947071 21 22 23 21 O 0.000000 22 H 3.946866 0.000000 23 H 4.571252 2.324657 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8509156 0.9034931 0.8512821 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 632.7277556692 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.000320 0.000000 0.000265 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.515223059 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 3.72D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.15D-04 2.57D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-07 5.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.09D-10 1.89D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-13 4.10D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000959390 0.000106620 0.000173877 2 6 -0.004363749 0.000329498 0.002292829 3 6 -0.002261546 0.000013847 0.000963176 4 6 -0.002262508 -0.000013536 0.000963924 5 6 -0.004364755 -0.000329662 0.002293294 6 6 -0.000959690 -0.000106930 0.000174019 7 1 -0.000073491 0.000005820 0.000014881 8 1 -0.000588108 0.000018551 0.000315604 9 1 -0.000170685 0.000018745 -0.000166591 10 1 -0.000170796 -0.000018620 -0.000166429 11 1 -0.000588264 -0.000018549 0.000315643 12 1 -0.000073523 -0.000005842 0.000014898 13 6 0.004835094 -0.000011660 -0.003233198 14 6 0.000969316 0.000000488 0.001456491 15 6 0.004835691 0.000011114 -0.003233503 16 1 0.000416282 -0.000001820 -0.000281790 17 1 0.000210511 0.000000117 0.000370799 18 1 -0.000193346 0.000000024 0.000151074 19 1 0.000416348 0.000001778 -0.000281803 20 8 0.002634437 0.000039537 -0.001244922 21 8 0.002635969 -0.000039479 -0.001245885 22 1 0.000038009 0.000034003 0.000176842 23 1 0.000038197 -0.000034046 0.000176772 ------------------------------------------------------------------- Cartesian Forces: Max 0.004835691 RMS 0.001486175 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 = 0.000000041 at pt 69 Maximum DWI gradient std dev = 0.003501862 at pt 71 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 4.51513 # 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 -0.865866 0.731095 1.450566 2 6 0 -1.405973 1.424849 0.437524 3 6 0 -2.181658 0.779961 -0.687202 4 6 0 -2.181537 -0.780153 -0.687142 5 6 0 -1.405838 -1.424827 0.437696 6 6 0 -0.865810 -0.730898 1.450661 7 1 0 -0.348688 1.250150 2.253470 8 1 0 -1.335798 2.511300 0.419686 9 1 0 -3.218982 1.140790 -0.628991 10 1 0 -3.218810 -1.141137 -0.628989 11 1 0 -1.335564 -2.511274 0.419999 12 1 0 -0.348605 -1.249808 2.253641 13 6 0 0.993247 0.665965 -1.114711 14 6 0 2.590461 0.000051 0.242261 15 6 0 0.993265 -0.666077 -1.114622 16 1 0 0.482651 1.394821 -1.720744 17 1 0 3.525279 0.000022 -0.348356 18 1 0 2.797146 0.000126 1.314010 19 1 0 0.482697 -1.395025 -1.720568 20 8 0 1.817824 1.143759 -0.102621 21 8 0 1.817849 -1.143718 -0.102466 22 1 0 -1.814372 -1.161433 -1.649937 23 1 0 -1.814628 1.161221 -1.650056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341367 0.000000 3 C 2.510727 1.510820 0.000000 4 C 2.929959 2.593917 1.560113 0.000000 5 C 2.442433 2.849676 2.593912 1.510819 0.000000 6 C 1.461993 2.442431 2.929950 2.510730 1.341367 7 H 1.086989 2.108562 3.496914 4.016051 3.401486 8 H 2.110137 1.088861 2.222210 3.574074 3.936791 9 H 3.166949 2.122533 1.099831 2.183963 3.317786 10 H 3.655974 3.317847 2.183962 1.099830 2.122537 11 H 3.434479 3.936792 3.574072 2.222209 1.088861 12 H 2.199197 3.401485 4.016043 3.496916 2.108561 13 C 3.168784 2.956619 3.205586 3.514730 3.540761 14 C 3.733715 4.247313 4.923950 4.923868 4.247220 15 C 3.462463 3.540829 3.514804 3.205483 2.956533 16 H 3.509450 2.868088 2.923150 3.591203 4.021899 17 H 4.801327 5.192783 5.769944 5.769853 5.192686 18 H 3.737730 4.523746 5.422314 5.422244 4.523659 19 H 4.049087 4.021956 3.591266 2.923043 2.868023 20 O 3.128078 3.280799 4.058318 4.476382 4.157111 21 O 3.623419 4.157181 4.476440 4.058216 3.280694 22 H 3.754257 3.348602 2.197900 1.098708 2.143476 23 H 3.270935 2.143476 1.098708 2.197899 3.348651 6 7 8 9 10 6 C 0.000000 7 H 2.199197 0.000000 8 H 3.434479 2.434676 0.000000 9 H 3.655898 4.069291 2.554291 0.000000 10 H 3.166994 4.718519 4.240961 2.281927 0.000000 11 H 2.110135 4.299285 5.022574 4.240898 2.554264 12 H 1.086989 2.499958 4.299287 4.718431 4.069329 13 C 3.462434 3.672425 3.344262 4.266645 4.609009 14 C 3.733674 3.774428 4.664050 5.984145 5.984063 15 C 3.168759 4.100830 4.227808 4.609081 4.266508 16 H 4.049054 4.062811 3.022371 3.867628 4.617772 17 H 4.801288 4.831143 5.525077 6.845814 6.845709 18 H 3.737688 3.513035 4.918032 6.424186 6.424131 19 H 3.509448 4.845733 4.811131 4.617827 3.867448 20 O 3.623384 3.202539 3.476824 5.064237 5.555672 21 O 3.128042 3.996864 4.855645 5.555706 5.064105 22 H 3.270907 4.816695 4.242798 2.883659 1.736430 23 H 3.754306 4.170660 2.517106 1.736433 2.883601 11 12 13 14 15 11 H 0.000000 12 H 2.434671 0.000000 13 C 4.227712 4.100799 0.000000 14 C 4.663906 3.774375 2.199070 0.000000 15 C 3.344138 3.672404 1.332042 2.199067 0.000000 16 H 4.811057 4.845698 1.076669 3.200256 2.208033 17 H 5.524923 4.831091 2.727996 1.105764 2.727993 18 H 4.917894 3.512975 3.097754 1.091496 3.097753 19 H 3.022269 4.062817 2.208032 3.200251 1.076668 20 O 4.855539 3.996817 1.390158 1.422666 2.231491 21 O 3.476664 3.202502 2.231493 1.422665 1.390158 22 H 2.517134 4.170635 3.392430 4.932749 2.900821 23 H 4.242859 4.816756 2.901041 4.932950 3.392635 16 17 18 19 20 16 H 0.000000 17 H 3.617527 0.000000 18 H 4.063471 1.814839 0.000000 19 H 2.789846 3.617517 4.063470 0.000000 20 O 2.112829 2.069764 2.067320 3.293288 0.000000 21 O 3.293290 2.069763 2.067319 2.112827 2.287477 22 H 3.437406 5.617380 5.603597 2.309996 4.571755 23 H 2.310207 5.617599 5.603775 3.437597 3.948363 21 22 23 21 O 0.000000 22 H 3.948165 0.000000 23 H 4.571944 2.322654 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8463939 0.8963641 0.8456237 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 631.5900287104 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.97D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.000329 0.000000 0.000287 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.516176388 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-01 1.67D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 3.82D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-04 2.57D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.83D-07 5.82D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-10 1.95D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-13 4.06D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001023412 0.000086546 0.000210575 2 6 -0.003905389 0.000250564 0.002020995 3 6 -0.002180169 0.000012648 0.000932111 4 6 -0.002181017 -0.000012360 0.000932731 5 6 -0.003906304 -0.000250703 0.002021399 6 6 -0.001023678 -0.000086801 0.000210731 7 1 -0.000079439 0.000004348 0.000017849 8 1 -0.000515933 0.000010783 0.000274927 9 1 -0.000164132 0.000017349 -0.000129251 10 1 -0.000164232 -0.000017246 -0.000129117 11 1 -0.000516073 -0.000010796 0.000274962 12 1 -0.000079468 -0.000004374 0.000017865 13 6 0.004435532 -0.000008233 -0.002913856 14 6 0.000902840 0.000000458 0.001402573 15 6 0.004436028 0.000007804 -0.002914157 16 1 0.000395610 -0.000002353 -0.000265836 17 1 0.000198517 0.000000100 0.000372401 18 1 -0.000200044 0.000000016 0.000138637 19 1 0.000395663 0.000002293 -0.000265860 20 8 0.002576853 0.000056940 -0.001266054 21 8 0.002578258 -0.000056943 -0.001266856 22 1 0.000009917 0.000030118 0.000161643 23 1 0.000010071 -0.000030160 0.000161587 ------------------------------------------------------------------- Cartesian Forces: Max 0.004436028 RMS 0.001369471 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 = 0.000000054 at pt 68 Maximum DWI gradient std dev = 0.003592596 at pt 71 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 4.78073 # 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 -0.869560 0.731340 1.451434 2 6 0 -1.419126 1.425614 0.444222 3 6 0 -2.189197 0.779939 -0.683914 4 6 0 -2.189079 -0.780130 -0.683853 5 6 0 -1.418993 -1.425592 0.444395 6 6 0 -0.869505 -0.731143 1.451528 7 1 0 -0.352156 1.250344 2.254247 8 1 0 -1.356147 2.512556 0.430449 9 1 0 -3.226570 1.141770 -0.633650 10 1 0 -3.226401 -1.142113 -0.633643 11 1 0 -1.355919 -2.512531 0.430763 12 1 0 -0.352075 -1.250004 2.254418 13 6 0 1.008321 0.665871 -1.124599 14 6 0 2.593507 0.000052 0.247132 15 6 0 1.008340 -0.665984 -1.124511 16 1 0 0.498695 1.394791 -1.731600 17 1 0 3.534577 0.000026 -0.333463 18 1 0 2.788908 0.000126 1.321026 19 1 0 0.498744 -1.394997 -1.731424 20 8 0 1.824594 1.143961 -0.105979 21 8 0 1.824622 -1.143920 -0.105827 22 1 0 -1.814225 -1.160474 -1.644103 23 1 0 -1.814475 1.160261 -1.644225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341087 0.000000 3 C 2.510680 1.510827 0.000000 4 C 2.930037 2.594357 1.560069 0.000000 5 C 2.443023 2.851206 2.594352 1.510826 0.000000 6 C 1.462483 2.443021 2.930029 2.510683 1.341087 7 H 1.087006 2.108396 3.496969 4.016160 3.402108 8 H 2.109954 1.088852 2.222102 3.574524 3.938674 9 H 3.173566 2.123494 1.099814 2.184630 3.319769 10 H 3.662249 3.319828 2.184629 1.099813 2.123499 11 H 3.435260 3.938675 3.574523 2.222102 1.088852 12 H 2.199613 3.402108 4.016153 3.496970 2.108395 13 C 3.188521 2.988462 3.229758 3.536742 3.567606 14 C 3.738711 4.262897 4.934504 4.934425 4.262808 15 C 3.480591 3.567674 3.536815 3.229659 2.988381 16 H 3.527605 2.900550 2.949653 3.612781 4.045621 17 H 4.808025 5.213086 5.787285 5.787198 5.212994 18 H 3.733105 4.528614 5.423046 5.422979 4.528531 19 H 4.064991 4.045677 3.612845 2.949552 2.900490 20 O 3.139149 3.302085 4.071491 4.488389 4.174491 21 O 3.633219 4.174561 4.488448 4.071395 3.301988 22 H 3.748826 3.347395 2.197219 1.098753 2.142036 23 H 3.264956 2.142037 1.098754 2.197217 3.347444 6 7 8 9 10 6 C 0.000000 7 H 2.199613 0.000000 8 H 3.435259 2.434628 0.000000 9 H 3.662175 4.076026 2.551439 0.000000 10 H 3.173609 4.724938 4.241078 2.283883 0.000000 11 H 2.109953 4.300216 5.025086 4.241017 2.551413 12 H 1.087006 2.500348 4.300218 4.724853 4.076062 13 C 3.480562 3.689052 3.379220 4.289733 4.630628 14 C 3.738672 3.777389 4.684661 5.996048 5.995968 15 C 3.188499 4.115735 4.255798 4.630700 4.289601 16 H 4.064957 4.078209 3.060114 3.891930 4.638721 17 H 4.807987 4.833863 5.551176 6.863439 6.863338 18 H 3.733064 3.507168 4.928175 6.427292 6.427238 19 H 3.527605 4.858749 4.835627 4.638778 3.891757 20 O 3.633182 3.212511 3.503986 5.078651 5.569301 21 O 3.139118 4.005099 4.875931 5.569337 5.078526 22 H 3.264928 4.811114 4.243200 2.883759 1.736551 23 H 3.748876 4.164682 2.518538 1.736553 2.883703 11 12 13 14 15 11 H 0.000000 12 H 2.434624 0.000000 13 C 4.255704 4.115703 0.000000 14 C 4.684523 3.777339 2.199494 0.000000 15 C 3.379102 3.689034 1.331855 2.199492 0.000000 16 H 4.835553 4.858713 1.076798 3.201392 2.207960 17 H 5.551030 4.833815 2.729691 1.105759 2.729689 18 H 4.928043 3.507110 3.097545 1.091526 3.097544 19 H 3.060018 4.078217 2.207959 3.201388 1.076797 20 O 4.875827 4.005051 1.390129 1.422829 2.231498 21 O 3.503836 3.212479 2.231499 1.422827 1.390129 22 H 2.518565 4.164657 3.401791 4.934743 2.912278 23 H 4.243260 4.811176 2.912492 4.934939 3.401993 16 17 18 19 20 16 H 0.000000 17 H 3.621703 0.000000 18 H 4.063089 1.814761 0.000000 19 H 2.789788 3.621694 4.063087 0.000000 20 O 2.112716 2.069874 2.067511 3.293367 0.000000 21 O 3.293368 2.069874 2.067511 2.112714 2.287882 22 H 3.447700 5.627985 5.597126 2.326467 4.573538 23 H 2.326670 5.628197 5.597300 3.447888 3.950859 21 22 23 21 O 0.000000 22 H 3.950667 0.000000 23 H 4.573724 2.320736 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8420097 0.8891685 0.8398869 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 630.4471362106 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.000339 0.000000 0.000307 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.517051979 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-01 1.67D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-02 3.92D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.14D-04 2.58D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-07 5.78D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-10 1.97D-06. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.76D-13 4.01D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001070353 0.000069987 0.000244497 2 6 -0.003484563 0.000189997 0.001775343 3 6 -0.002086636 0.000011470 0.000896051 4 6 -0.002087350 -0.000011230 0.000896567 5 6 -0.003485387 -0.000190104 0.001775716 6 6 -0.001070613 -0.000070223 0.000244625 7 1 -0.000083605 0.000003129 0.000020353 8 1 -0.000449351 0.000005693 0.000237526 9 1 -0.000157541 0.000015717 -0.000096442 10 1 -0.000157626 -0.000015628 -0.000096336 11 1 -0.000449477 -0.000005694 0.000237560 12 1 -0.000083634 -0.000003150 0.000020367 13 6 0.004065967 -0.000005728 -0.002627140 14 6 0.000836558 0.000000393 0.001335718 15 6 0.004066416 0.000005338 -0.002627385 16 1 0.000372888 -0.000002722 -0.000248037 17 1 0.000183574 0.000000094 0.000368703 18 1 -0.000202545 0.000000015 0.000124090 19 1 0.000372944 0.000002680 -0.000248057 20 8 0.002498555 0.000068702 -0.001262827 21 8 0.002499791 -0.000068704 -0.001263538 22 1 -0.000014069 0.000026258 0.000146347 23 1 -0.000013943 -0.000026290 0.000146298 ------------------------------------------------------------------- Cartesian Forces: Max 0.004066416 RMS 0.001261057 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 = 0.000000068 at pt 68 Maximum DWI gradient std dev = 0.003778864 at pt 71 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 5.04633 # 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 -0.873738 0.731554 1.452493 2 6 0 -1.431895 1.426246 0.450623 3 6 0 -2.197042 0.779922 -0.680485 4 6 0 -2.196926 -0.780112 -0.680422 5 6 0 -1.431766 -1.426225 0.450797 6 6 0 -0.873683 -0.731358 1.452589 7 1 0 -0.356089 1.250501 2.255210 8 1 0 -1.375419 2.513575 0.440551 9 1 0 -3.234381 1.142709 -0.637344 10 1 0 -3.234214 -1.143048 -0.637333 11 1 0 -1.375197 -2.513551 0.440867 12 1 0 -0.356009 -1.250161 2.255382 13 6 0 1.023372 0.665789 -1.134316 14 6 0 2.596562 0.000054 0.252157 15 6 0 1.023393 -0.665904 -1.134230 16 1 0 0.515104 1.394748 -1.742627 17 1 0 3.544197 0.000030 -0.317638 18 1 0 2.779944 0.000127 1.328211 19 1 0 0.515154 -1.394957 -1.742452 20 8 0 1.831710 1.144210 -0.109601 21 8 0 1.831742 -1.144169 -0.109451 22 1 0 -1.815094 -1.159568 -1.638326 23 1 0 -1.815339 1.159354 -1.638450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340851 0.000000 3 C 2.510592 1.510824 0.000000 4 C 2.930066 2.594716 1.560035 0.000000 5 C 2.443522 2.852471 2.594712 1.510824 0.000000 6 C 1.462912 2.443520 2.930060 2.510594 1.340851 7 H 1.087024 2.108265 3.496979 4.016218 3.402624 8 H 2.109814 1.088842 2.222012 3.574889 3.940217 9 H 3.179482 2.124387 1.099794 2.185271 3.321580 10 H 3.667881 3.321637 2.185269 1.099793 2.124391 11 H 3.435921 3.940217 3.574888 2.222012 1.088842 12 H 2.199970 3.402623 4.016212 3.496980 2.108264 13 C 3.208573 3.019713 3.254237 3.559069 3.593997 14 C 3.744180 4.278070 4.945367 4.945290 4.277985 15 C 3.499018 3.594063 3.559142 3.254142 3.019637 16 H 3.546477 2.932941 2.976893 3.635025 4.069312 17 H 4.815251 5.233145 5.805317 5.805233 5.233059 18 H 3.728246 4.532501 5.423405 5.423340 4.532420 19 H 4.081512 4.069369 3.635090 2.976797 2.932886 20 O 3.151170 3.323329 4.085273 4.500974 4.191832 21 O 3.643848 4.191902 4.501033 4.085182 3.323239 22 H 3.743749 3.346189 2.196580 1.098800 2.140673 23 H 3.259380 2.140674 1.098801 2.196579 3.346237 6 7 8 9 10 6 C 0.000000 7 H 2.199970 0.000000 8 H 3.435921 2.434621 0.000000 9 H 3.667811 4.082041 2.548896 0.000000 10 H 3.179523 4.730697 4.241208 2.285756 0.000000 11 H 2.109812 4.300989 5.027126 4.241148 2.548871 12 H 1.087024 2.500662 4.300991 4.730615 4.082076 13 C 3.498988 3.705900 3.413022 4.313107 4.652518 14 C 3.744143 3.780739 4.704245 6.008058 6.007980 15 C 3.208553 4.130845 4.282910 4.652591 4.312979 16 H 4.081477 4.094201 3.097114 3.917117 4.660415 17 H 4.815215 4.836885 5.576324 6.881645 6.881547 18 H 3.728207 3.501066 4.936841 6.429696 6.429643 19 H 3.546480 4.872249 4.859670 4.660474 3.916952 20 O 3.643809 3.223367 3.530370 5.093505 5.583336 21 O 3.151144 4.014059 4.895659 5.583375 5.093385 22 H 3.259351 4.805908 4.243468 2.883889 1.736710 23 H 3.743799 4.159124 2.519859 1.736712 2.883834 11 12 13 14 15 11 H 0.000000 12 H 2.434618 0.000000 13 C 4.282819 4.130813 0.000000 14 C 4.704114 3.780691 2.200099 0.000000 15 C 3.412911 3.705884 1.331692 2.200098 0.000000 16 H 4.859597 4.872213 1.076921 3.202624 2.207892 17 H 5.576186 4.836839 2.732170 1.105748 2.732168 18 H 4.936714 3.501009 3.097207 1.091568 3.097206 19 H 3.097024 4.094211 2.207892 3.202620 1.076921 20 O 4.895557 4.014010 1.390085 1.423011 2.231535 21 O 3.530228 3.223340 2.231537 1.423010 1.390085 22 H 2.519885 4.159098 3.412161 4.937748 2.924863 23 H 4.243526 4.805969 2.925071 4.937939 3.412360 16 17 18 19 20 16 H 0.000000 17 H 3.626463 0.000000 18 H 4.062574 1.814636 0.000000 19 H 2.789705 3.626456 4.062573 0.000000 20 O 2.112580 2.070033 2.067698 3.293461 0.000000 21 O 3.293462 2.070033 2.067698 2.112578 2.288378 22 H 3.459080 5.640114 5.591029 2.344421 4.576415 23 H 2.344617 5.640319 5.591199 3.459266 3.954564 21 22 23 21 O 0.000000 22 H 3.954378 0.000000 23 H 4.576598 2.318922 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8377426 0.8819257 0.8340870 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 629.3007914535 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.000349 0.000000 0.000325 Rot= 1.000000 0.000000 0.000101 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.517855670 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.46D-02 4.01D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-04 2.58D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-07 5.74D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-10 1.98D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-13 3.97D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.25D-17 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001100231 0.000056371 0.000274564 2 6 -0.003102880 0.000143967 0.001556073 3 6 -0.001984599 0.000010261 0.000855805 4 6 -0.001985189 -0.000010053 0.000856215 5 6 -0.003103631 -0.000144053 0.001556411 6 6 -0.001100479 -0.000056572 0.000274690 7 1 -0.000086231 0.000002162 0.000022432 8 1 -0.000389338 0.000002597 0.000203905 9 1 -0.000150830 0.000013988 -0.000068412 10 1 -0.000150900 -0.000013914 -0.000068333 11 1 -0.000389453 -0.000002599 0.000203939 12 1 -0.000086260 -0.000002182 0.000022446 13 6 0.003726324 -0.000004062 -0.002370670 14 6 0.000772001 0.000000350 0.001258787 15 6 0.003726716 0.000003734 -0.002370891 16 1 0.000349498 -0.000003032 -0.000229706 17 1 0.000166628 0.000000083 0.000360308 18 1 -0.000201304 0.000000010 0.000108211 19 1 0.000349548 0.000002991 -0.000229727 20 8 0.002403439 0.000075371 -0.001239170 21 8 0.002404537 -0.000075391 -0.001239773 22 1 -0.000033731 0.000022574 0.000131468 23 1 -0.000033634 -0.000022599 0.000131427 ------------------------------------------------------------------- Cartesian Forces: Max 0.003726716 RMS 0.001160727 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 = 0.000000077 at pt 68 Maximum DWI gradient std dev = 0.004091267 at pt 72 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 5.31194 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878387 0.731742 1.453755 2 6 0 -1.444277 1.426770 0.456733 3 6 0 -2.205157 0.779910 -0.676931 4 6 0 -2.205043 -0.780100 -0.676866 5 6 0 -1.444151 -1.426749 0.456909 6 6 0 -0.878333 -0.731547 1.453851 7 1 0 -0.360469 1.250625 2.256366 8 1 0 -1.393597 2.514399 0.449983 9 1 0 -3.242402 1.143594 -0.640100 10 1 0 -3.242238 -1.143930 -0.640086 11 1 0 -1.393380 -2.514375 0.450301 12 1 0 -0.360390 -1.250286 2.256539 13 6 0 1.038404 0.665717 -1.143879 14 6 0 2.599616 0.000055 0.257288 15 6 0 1.038426 -0.665833 -1.143793 16 1 0 0.531809 1.394698 -1.753764 17 1 0 3.554035 0.000034 -0.301029 18 1 0 2.770351 0.000128 1.335475 19 1 0 0.531861 -1.394909 -1.753590 20 8 0 1.839136 1.144496 -0.113452 21 8 0 1.839171 -1.144455 -0.113304 22 1 0 -1.816952 -1.158720 -1.632637 23 1 0 -1.817193 1.158506 -1.632764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340653 0.000000 3 C 2.510471 1.510814 0.000000 4 C 2.930056 2.595012 1.560010 0.000000 5 C 2.443947 2.853519 2.595008 1.510814 0.000000 6 C 1.463289 2.443945 2.930050 2.510473 1.340653 7 H 1.087043 2.108162 3.496953 4.016236 3.403049 8 H 2.109708 1.088830 2.221939 3.575186 3.941479 9 H 3.184717 2.125202 1.099773 2.185878 3.323221 10 H 3.672888 3.323277 2.185876 1.099772 2.125206 11 H 3.436483 3.941479 3.575185 2.221939 1.088830 12 H 2.200277 3.403049 4.016230 3.496954 2.108161 13 C 3.228955 3.050388 3.278989 3.581681 3.619947 14 C 3.750120 4.292827 4.956489 4.956414 4.292746 15 C 3.517761 3.620012 3.581754 3.278898 3.050317 16 H 3.565998 2.965171 3.004748 3.657843 4.092928 17 H 4.822969 5.252895 5.823899 5.823817 5.252813 18 H 3.723243 4.535481 5.423423 5.423359 4.535404 19 H 4.098598 4.092985 3.657909 3.004658 2.965121 20 O 3.164085 3.344487 4.099601 4.514077 4.209107 21 O 3.655257 4.209177 4.514138 4.099515 3.344403 22 H 3.739060 3.345013 2.195988 1.098848 2.139398 23 H 3.254241 2.139399 1.098848 2.195987 3.345061 6 7 8 9 10 6 C 0.000000 7 H 2.200277 0.000000 8 H 3.436483 2.434646 0.000000 9 H 3.672820 4.087360 2.546658 0.000000 10 H 3.184757 4.735812 4.241355 2.287524 0.000000 11 H 2.109707 4.301628 5.028774 4.241296 2.546633 12 H 1.087043 2.500911 4.301629 4.735733 4.087394 13 C 3.517731 3.722987 3.445672 4.336757 4.674669 14 C 3.750085 3.784486 4.722797 6.020146 6.020070 15 C 3.228938 4.146179 4.309146 4.674743 4.336633 16 H 4.098562 4.110725 3.133276 3.943091 4.682771 17 H 4.822935 4.840206 5.600457 6.900308 6.900213 18 H 3.723206 3.494827 4.944100 6.431455 6.431403 19 H 3.566003 4.886190 4.883217 4.682832 3.942932 20 O 3.655217 3.235052 3.555933 5.108755 5.597731 21 O 3.164063 4.023699 4.914803 5.597773 5.108641 22 H 3.254211 4.801108 4.243624 2.884040 1.736899 23 H 3.739111 4.154018 2.521054 1.736900 2.883986 11 12 13 14 15 11 H 0.000000 12 H 2.434643 0.000000 13 C 4.309056 4.146147 0.000000 14 C 4.722672 3.784441 2.200854 0.000000 15 C 3.445566 3.722974 1.331549 2.200852 0.000000 16 H 4.883145 4.886153 1.077039 3.203933 2.207830 17 H 5.600327 4.840164 2.735311 1.105728 2.735309 18 H 4.943978 3.494773 3.096747 1.091621 3.096746 19 H 3.133192 4.110738 2.207829 3.203930 1.077039 20 O 4.914703 4.023649 1.390029 1.423208 2.231598 21 O 3.555800 3.235031 2.231599 1.423207 1.390029 22 H 2.521080 4.153992 3.423524 4.941726 2.938553 23 H 4.243681 4.801169 2.938756 4.941913 3.423721 16 17 18 19 20 16 H 0.000000 17 H 3.631718 0.000000 18 H 4.061932 1.814471 0.000000 19 H 2.789607 3.631712 4.061931 0.000000 20 O 2.112422 2.070231 2.067880 3.293569 0.000000 21 O 3.293570 2.070231 2.067879 2.112421 2.288950 22 H 3.471498 5.653618 5.585335 2.363755 4.580361 23 H 2.363945 5.653819 5.585503 3.471683 3.959450 21 22 23 21 O 0.000000 22 H 3.959269 0.000000 23 H 4.580544 2.317226 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8335744 0.8746543 0.8282395 Standard basis: 6-31G(d) (6D, 7F) 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 628.1527357302 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.94D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\EndoIRCDFT.chk" B after Tr= -0.000360 0.000000 0.000341 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757800. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.518593186 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.46D-02 4.08D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.12D-04 2.58D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.74D-07 5.71D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-10 1.97D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.65D-13 4.02D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.55D-17 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist.