Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8988. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extensi on\ex_IRC2_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=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=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-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 0.34056 0.72755 0. C -0.36695 -0.40842 -0.48773 C 1.67152 -0.81098 -0.84439 C 1.65944 0.30138 0.0432 H -1.13097 -0.28625 -1.26302 H 1.40128 -0.7249 -1.90238 H 2.48018 0.6281 0.6614 H -0.07427 1.70498 0.17121 C 2.49074 -2.01601 -0.55579 C -0.48091 -1.67787 0.27053 O 2.22283 -3.17556 -0.76881 O -0.19917 -1.93104 1.41862 O 3.6929 -1.63559 0.00006 O -1.05724 -2.60905 -0.56981 C 4.60417 -2.70478 0.37419 H 4.21577 -3.19783 1.27109 H 4.70953 -3.4199 -0.44837 H 5.53604 -2.16547 0.57296 C -1.07565 -3.98311 -0.09319 H -0.0612 -4.38813 -0.20652 H -1.40388 -4.02385 0.95035 H -1.78762 -4.46433 -0.77019 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 0.340557 0.727554 0.000000 2 6 0 -0.366951 -0.408421 -0.487730 3 6 0 1.671524 -0.810979 -0.844390 4 6 0 1.659438 0.301378 0.043199 5 1 0 -1.130973 -0.286255 -1.263017 6 1 0 1.401284 -0.724903 -1.902383 7 1 0 2.480184 0.628098 0.661397 8 1 0 -0.074270 1.704983 0.171206 9 6 0 2.490743 -2.016015 -0.555791 10 6 0 -0.480915 -1.677869 0.270530 11 8 0 2.222826 -3.175557 -0.768807 12 8 0 -0.199170 -1.931041 1.418618 13 8 0 3.692899 -1.635591 0.000064 14 8 0 -1.057239 -2.609054 -0.569813 15 6 0 4.604166 -2.704784 0.374185 16 1 0 4.215773 -3.197829 1.271094 17 1 0 4.709527 -3.419899 -0.448365 18 1 0 5.536039 -2.165469 0.572958 19 6 0 -1.075653 -3.983109 -0.093186 20 1 0 -0.061203 -4.388133 -0.206524 21 1 0 -1.403884 -4.023846 0.950347 22 1 0 -1.787616 -4.464328 -0.770191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424390 0.000000 3 C 2.202624 2.108231 0.000000 4 C 1.386701 2.211776 1.423130 0.000000 5 H 2.188246 1.095319 2.881766 3.136544 0.000000 6 H 2.617983 2.286495 1.095348 2.214765 2.648306 7 H 2.241727 3.240531 2.234338 1.078211 4.192835 8 H 1.075528 2.233010 3.226344 2.234331 2.671824 9 C 3.529784 3.279544 1.485436 2.533805 4.075422 10 C 2.556181 1.483052 2.574401 2.924074 2.170468 11 O 4.400940 3.800394 2.429172 3.614670 4.454243 12 O 3.061357 2.445544 3.142489 3.214016 3.280967 13 O 4.101543 4.269224 2.340736 2.808678 5.165832 14 O 3.662168 2.307817 3.279423 4.028242 2.425152 15 C 5.486285 5.543301 3.697541 4.221135 6.435956 16 H 5.660531 5.645850 4.079893 4.504112 6.594443 17 H 6.040720 5.902642 4.024023 4.836588 6.677936 18 H 5.974186 6.249605 4.333358 4.625366 7.165982 19 C 4.919825 3.665558 4.263062 5.084895 3.877924 20 H 5.135593 4.001333 4.025574 5.001448 4.368751 21 H 5.149955 4.026735 4.796012 5.377213 4.352361 22 H 5.663740 4.306792 5.031711 5.937654 4.257975 6 7 8 9 10 6 H 0.000000 7 H 3.093155 0.000000 8 H 3.518718 2.815174 0.000000 9 C 2.160371 2.910840 4.577515 0.000000 10 C 3.028592 3.773376 3.408653 3.102886 0.000000 11 O 2.822345 4.071794 5.475395 1.209005 3.260906 12 O 3.878823 3.781734 3.846077 3.337835 1.208959 13 O 3.114507 2.651853 5.037885 1.377997 4.182782 14 O 3.371958 4.950595 4.486229 3.597231 1.380374 15 C 4.400130 3.962561 6.432341 2.409526 5.188771 16 H 4.909956 4.245199 6.606950 2.776675 5.036892 17 H 4.507953 4.752665 7.037968 2.627819 5.521971 18 H 5.029786 4.141266 6.827691 3.251190 6.044249 19 C 4.474854 5.871678 5.781614 4.099103 2.408347 20 H 4.293490 5.689860 6.104827 3.501622 2.783751 21 H 5.185563 6.067129 5.932488 4.633353 2.611059 22 H 5.043237 6.796791 6.471644 4.934021 3.248834 11 12 13 14 15 11 O 0.000000 12 O 3.492809 0.000000 13 O 2.263575 4.153046 0.000000 14 O 3.334569 2.269326 4.882233 0.000000 15 C 2.683065 4.976098 1.453805 5.740366 0.000000 16 H 2.851934 4.595458 2.080746 5.616071 1.094709 17 H 2.519140 5.458721 2.101993 5.824758 1.095025 18 H 3.714565 5.801958 2.001535 6.706266 1.094878 19 C 3.462451 2.695321 5.315884 1.454489 5.840624 20 H 2.646373 2.949139 4.659662 2.071036 4.993651 21 H 4.102208 2.459766 5.708239 2.105394 6.178070 22 H 4.212431 3.705616 6.215391 2.003907 6.727590 16 17 18 19 20 16 H 0.000000 17 H 1.802678 0.000000 18 H 1.815561 1.816540 0.000000 19 C 5.520608 5.823372 6.889269 0.000000 20 H 4.678964 4.873995 6.072639 1.098180 0.000000 21 H 5.689088 6.300392 7.194339 1.094695 1.809378 22 H 6.466185 6.588419 7.792607 1.093983 1.817699 21 22 21 H 0.000000 22 H 1.817010 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2913630 0.7582538 0.5536977 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.643559972863 1.374878128139 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.693436383962 -0.771803515666 -0.921676126792 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.158723094772 -1.532527888268 -1.595665849347 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.135883864730 0.569522203730 0.081634279215 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -2.137228723462 -0.540943232916 -2.386756231179 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 2.648043504621 -1.369867821654 -3.594982869857 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 4.686869029391 1.186933525867 1.249859195112 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.140349449663 3.221951252479 0.323532452307 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 4.706822647628 -3.809715908536 -1.050292777123 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -0.908797132971 -3.170712575605 0.511227610730 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 4.200532891284 -6.000932728114 -1.452834679045 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 -0.376376243661 -3.649138320120 2.680799507182 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 37 - 40 6.978568256633 -3.090818734159 0.000120942473 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O14 Shell 14 SP 6 bf 41 - 44 -1.997891656780 -4.930397204656 -1.076790516958 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 8.700613320570 -5.111300687358 0.707107173034 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 7.966656918640 -6.043020708546 2.402019549154 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 8.899716755657 -6.462672190876 -0.847287057571 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 10.461598081200 -4.092143038000 1.082733705646 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 52 - 55 -2.032689073791 -7.526984846179 -0.176096019419 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -0.115656398285 -8.292369283424 -0.390273799868 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -2.652955772114 -7.603966619654 1.795895561209 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -3.378104160538 -8.436356966120 -1.455450060013 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6014320776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151342103524 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.29D-03 Max=3.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.59D-04 Max=9.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.85D-04 Max=3.52D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.49D-05 Max=5.91D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=9.03D-06 Max=9.16D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-06 Max=1.38D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=4.01D-07 Max=5.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 36 RMS=7.31D-08 Max=9.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.32D-08 Max=1.57D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.24D-09 Max=1.90D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18557 -1.17935 -1.12701 -1.11815 -1.11551 Alpha occ. eigenvalues -- -0.99272 -0.96602 -0.90075 -0.87123 -0.79407 Alpha occ. eigenvalues -- -0.75987 -0.70420 -0.65849 -0.65400 -0.62623 Alpha occ. eigenvalues -- -0.62303 -0.60537 -0.59516 -0.58611 -0.54989 Alpha occ. eigenvalues -- -0.53608 -0.52636 -0.52118 -0.51770 -0.50140 Alpha occ. eigenvalues -- -0.48257 -0.47606 -0.42242 -0.41868 -0.41204 Alpha occ. eigenvalues -- -0.40708 -0.38555 -0.37788 Alpha virt. eigenvalues -- -0.04944 -0.00180 0.02727 0.03625 0.04653 Alpha virt. eigenvalues -- 0.05185 0.10603 0.11168 0.12532 0.12844 Alpha virt. eigenvalues -- 0.13275 0.14159 0.16509 0.16773 0.17499 Alpha virt. eigenvalues -- 0.18014 0.19018 0.19162 0.19230 0.19971 Alpha virt. eigenvalues -- 0.20169 0.20248 0.20524 0.20594 0.21702 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18557 -1.17935 -1.12701 -1.11815 -1.11551 1 1 C 1S 0.04030 0.09609 0.22197 -0.30029 0.22707 2 1PX 0.00482 0.00839 0.05055 -0.05383 0.04241 3 1PY -0.02715 -0.05133 -0.07497 0.09827 -0.07918 4 1PZ -0.00338 -0.00419 -0.02498 0.03299 -0.03445 5 2 C 1S 0.06907 0.14666 0.16391 -0.22162 0.24202 6 1PX 0.01649 0.02142 0.06823 -0.09713 0.04599 7 1PY -0.02660 -0.05344 0.04834 -0.07548 -0.00231 8 1PZ 0.02569 0.06722 0.02341 -0.03661 -0.00015 9 3 C 1S 0.12859 0.04666 0.22199 -0.23277 0.20914 10 1PX 0.02707 -0.04152 0.01133 0.05715 -0.04231 11 1PY -0.07459 0.04669 0.06549 -0.06875 0.05370 12 1PZ 0.01868 0.02207 0.06481 -0.04237 0.03487 13 4 C 1S 0.04876 0.08448 0.25592 -0.28550 0.23077 14 1PX -0.01146 -0.03952 -0.05978 0.10531 -0.07604 15 1PY -0.02829 -0.01520 -0.04759 0.03519 -0.03513 16 1PZ -0.01092 -0.01149 -0.04539 0.04909 -0.04650 17 5 H 1S 0.01835 0.03844 0.04665 -0.05906 0.09552 18 6 H 1S 0.04878 0.01783 0.07416 -0.09645 0.08892 19 7 H 1S 0.01414 0.02041 0.08009 -0.07569 0.06258 20 8 H 1S 0.00803 0.02319 0.06121 -0.08561 0.06325 21 9 C 1S 0.47167 -0.16444 0.10955 -0.01800 0.03295 22 1PX -0.01074 -0.01824 0.19621 0.17274 -0.07383 23 1PY -0.24802 0.12319 0.23837 0.03506 0.03538 24 1PZ -0.02368 0.01113 0.11217 0.07256 -0.02430 25 10 C 1S 0.19052 0.46802 -0.01542 0.04087 0.09011 26 1PX 0.02560 0.04515 0.03592 -0.09358 -0.10344 27 1PY -0.03112 -0.08449 0.09814 -0.18046 -0.04044 28 1PZ 0.07638 0.22103 -0.01214 -0.06542 -0.33190 29 11 O 1S 0.60150 -0.24985 -0.32249 -0.13592 0.00877 30 1PX 0.08058 -0.04008 0.02162 0.02944 -0.02009 31 1PY 0.29899 -0.11464 -0.07228 -0.05417 0.01593 32 1PZ 0.06035 -0.02297 0.00495 0.00810 -0.00501 33 12 O 1S 0.22201 0.58951 -0.04558 -0.03065 -0.39828 34 1PX -0.02562 -0.07448 0.01628 -0.02454 0.01605 35 1PY 0.02198 0.05653 0.02290 -0.05226 -0.04592 36 1PZ -0.11687 -0.29666 0.01858 -0.00629 0.07941 37 13 O 1S 0.23248 -0.10295 0.62290 0.42006 -0.14022 38 1PX -0.08888 0.02606 -0.07355 0.00696 -0.01967 39 1PY -0.11368 0.05362 -0.10966 -0.10763 0.04835 40 1PZ -0.04543 0.01667 -0.03311 -0.00361 -0.00452 41 14 O 1S 0.08645 0.21148 -0.17727 0.47100 0.58286 42 1PX 0.02728 0.06050 -0.01450 0.03752 0.06374 43 1PY 0.01483 0.03173 0.02789 -0.04906 0.01938 44 1PZ 0.05002 0.12755 -0.04902 0.11254 0.10209 45 15 C 1S 0.09095 -0.04611 0.17875 0.16608 -0.07095 46 1PX -0.06147 0.02734 -0.09444 -0.07034 0.02615 47 1PY 0.02195 -0.01167 0.08940 0.06944 -0.02588 48 1PZ -0.02794 0.01282 -0.03872 -0.02997 0.01152 49 16 H 1S 0.03915 -0.01900 0.06408 0.06026 -0.02605 50 17 H 1S 0.04727 -0.02282 0.06342 0.06102 -0.02689 51 18 H 1S 0.02145 -0.01213 0.06062 0.05928 -0.02582 52 19 C 1S 0.03247 0.08120 -0.07750 0.17958 0.15698 53 1PX 0.00681 0.01384 -0.00428 0.00658 0.00874 54 1PY 0.02492 0.06293 -0.04544 0.11347 0.11926 55 1PZ 0.00393 0.01062 0.00793 -0.02332 -0.03249 56 20 H 1S 0.01568 0.03324 -0.03056 0.06394 0.05658 57 21 H 1S 0.01755 0.04469 -0.03097 0.06910 0.05276 58 22 H 1S 0.00733 0.01866 -0.02634 0.06189 0.05351 6 7 8 9 10 O O O O O Eigenvalues -- -0.99272 -0.96602 -0.90075 -0.87123 -0.79407 1 1 C 1S 0.15846 0.23252 -0.23262 -0.19525 -0.28005 2 1PX -0.08570 0.09427 0.13148 -0.18224 0.22308 3 1PY -0.04563 0.01636 0.01607 -0.09834 -0.06257 4 1PZ -0.01716 0.00238 0.01451 -0.05516 0.04934 5 2 C 1S 0.30973 -0.13365 -0.25988 0.29599 -0.10989 6 1PX -0.04119 0.09590 0.03553 -0.06021 -0.00293 7 1PY -0.02232 0.18375 -0.09761 -0.10892 -0.27524 8 1PZ 0.04427 -0.00357 -0.04417 -0.00644 0.04084 9 3 C 1S -0.31116 -0.05311 0.34461 0.18366 0.02539 10 1PX -0.14262 -0.05194 0.05527 -0.00057 -0.04778 11 1PY 0.06526 0.13069 0.00185 -0.15927 0.19320 12 1PZ -0.03358 0.02576 0.00395 -0.08125 0.09734 13 4 C 1S -0.11508 0.21595 0.15862 -0.29811 0.29276 14 1PX -0.10062 -0.08544 0.10888 0.04511 0.13026 15 1PY 0.08731 0.06141 -0.10598 -0.12534 -0.04611 16 1PZ 0.04138 0.00325 -0.06257 -0.06043 0.01592 17 5 H 1S 0.13513 -0.08176 -0.11801 0.14968 -0.08547 18 6 H 1S -0.09930 -0.02563 0.14467 0.12082 -0.02440 19 7 H 1S -0.06563 0.07511 0.07820 -0.15677 0.18840 20 8 H 1S 0.06695 0.09499 -0.12431 -0.10474 -0.20732 21 9 C 1S -0.28866 -0.16521 0.06779 0.13133 -0.22811 22 1PX 0.01743 -0.02202 -0.16148 -0.09406 -0.01291 23 1PY -0.22825 -0.11652 0.09916 0.10997 -0.07683 24 1PZ -0.00206 -0.00942 -0.06813 -0.04736 0.02671 25 10 C 1S 0.19599 -0.26825 -0.01942 0.13763 0.24054 26 1PX -0.03459 0.05366 -0.00726 0.04971 -0.00026 27 1PY 0.10926 -0.05453 -0.11146 0.18143 0.02320 28 1PZ -0.12358 0.16723 -0.00653 -0.05814 -0.08831 29 11 O 1S 0.15243 0.10658 -0.08772 -0.13980 0.22069 30 1PX 0.01764 -0.00163 -0.03623 -0.03056 -0.04323 31 1PY -0.06880 -0.04525 0.03563 0.05847 -0.13898 32 1PZ 0.00328 0.00167 -0.01772 -0.01211 -0.00664 33 12 O 1S -0.10533 0.11597 0.03261 -0.12269 -0.20997 34 1PX -0.00942 0.01646 0.00269 0.00708 -0.02603 35 1PY 0.03848 -0.03083 -0.03048 0.05155 0.01724 36 1PZ -0.03266 0.06058 -0.00239 -0.04306 -0.13405 37 13 O 1S 0.01142 -0.04685 -0.23542 -0.11895 0.16590 38 1PX 0.27401 0.18306 0.13759 0.00890 0.14249 39 1PY -0.13725 -0.07937 -0.06541 -0.02774 0.05388 40 1PZ 0.11658 0.08218 0.06259 -0.00326 0.08735 41 14 O 1S -0.01875 -0.01555 0.09681 -0.25628 -0.22852 42 1PX 0.03745 -0.07604 0.02878 0.00481 0.09173 43 1PY 0.19747 -0.35162 0.10515 -0.08437 0.13326 44 1PZ 0.00201 -0.01474 0.00477 0.00873 0.10586 45 15 C 1S 0.36631 0.27212 0.44283 0.18324 -0.11329 46 1PX -0.00828 0.01023 0.07948 0.04348 -0.04254 47 1PY 0.04235 0.01503 -0.05738 -0.04453 0.11222 48 1PZ -0.00344 0.00524 0.03445 0.01687 -0.00905 49 16 H 1S 0.15202 0.11768 0.21343 0.09320 -0.07679 50 17 H 1S 0.14965 0.11473 0.20871 0.09304 -0.09128 51 18 H 1S 0.16831 0.12978 0.22579 0.09409 -0.04426 52 19 C 1S -0.21237 0.43398 -0.23700 0.38150 0.16652 53 1PX 0.00645 -0.01523 0.01015 -0.00497 0.02517 54 1PY -0.02358 0.01723 0.04071 -0.11865 -0.12998 55 1PZ 0.01890 -0.03304 -0.00012 0.02726 0.08574 56 20 H 1S -0.08533 0.18197 -0.10820 0.19035 0.11402 57 21 H 1S -0.08610 0.17921 -0.10847 0.18833 0.12008 58 22 H 1S -0.09651 0.20466 -0.12072 0.19641 0.07289 11 12 13 14 15 O O O O O Eigenvalues -- -0.75987 -0.70420 -0.65849 -0.65400 -0.62623 1 1 C 1S -0.13166 0.26405 0.05162 0.01749 -0.01577 2 1PX -0.08447 -0.02733 0.03321 -0.09451 -0.03015 3 1PY -0.11810 0.23910 -0.05012 0.20585 -0.11702 4 1PZ -0.12070 0.03238 0.13457 0.08588 -0.06934 5 2 C 1S 0.10094 -0.23244 -0.08575 0.10746 0.04444 6 1PX 0.05169 0.08938 0.16656 -0.27940 0.06309 7 1PY 0.06427 0.08084 -0.13339 -0.00982 0.10481 8 1PZ -0.11496 0.02402 0.30441 -0.10135 -0.09849 9 3 C 1S 0.27250 0.11815 -0.05271 -0.04405 -0.03551 10 1PX -0.12527 -0.00414 -0.00871 0.19526 -0.06119 11 1PY 0.07433 -0.14556 -0.20405 -0.19826 -0.03342 12 1PZ -0.17416 -0.20679 0.11506 0.07000 0.23113 13 4 C 1S -0.15406 -0.16294 -0.05003 0.12902 -0.02645 14 1PX -0.02037 -0.16572 -0.10405 0.27603 -0.05034 15 1PY -0.14892 0.10009 0.00046 0.12870 -0.12060 16 1PZ -0.17754 -0.04708 0.12434 0.22248 -0.01983 17 5 H 1S 0.07828 -0.15363 -0.26121 0.22472 0.04435 18 6 H 1S 0.24906 0.16341 -0.11423 -0.09615 -0.14965 19 7 H 1S -0.16328 -0.15122 -0.03092 0.30463 -0.06775 20 8 H 1S -0.11781 0.27002 0.00253 0.16175 -0.07688 21 9 C 1S -0.22528 0.01770 0.07860 0.06813 0.04903 22 1PX -0.13380 -0.14577 -0.21846 -0.24774 -0.21055 23 1PY -0.00336 0.05700 0.01882 0.11599 -0.05724 24 1PZ -0.10379 -0.14100 0.00078 -0.09078 0.30731 25 10 C 1S -0.17291 0.09941 0.11976 -0.04820 -0.08941 26 1PX 0.04880 -0.04996 0.21379 -0.11958 0.07812 27 1PY 0.02310 -0.26252 0.23064 0.07006 -0.19006 28 1PZ 0.03387 -0.01378 0.06550 -0.02899 -0.09902 29 11 O 1S 0.20855 -0.02985 -0.11175 -0.00096 -0.09602 30 1PX -0.11312 -0.09861 -0.13781 -0.19187 -0.16339 31 1PY -0.12732 0.06054 0.16004 0.09247 0.10445 32 1PZ -0.08777 -0.08864 0.02953 -0.07174 0.31068 33 12 O 1S 0.17422 -0.16298 -0.20624 0.14621 0.11395 34 1PX 0.05121 -0.06957 0.11043 -0.04815 0.12274 35 1PY -0.00399 -0.13715 0.23630 0.00843 -0.19854 36 1PZ 0.11855 -0.15238 -0.19813 0.15781 0.08808 37 13 O 1S 0.25442 0.10305 0.06229 0.11354 -0.00438 38 1PX 0.30701 0.19687 0.14934 0.19368 -0.08192 39 1PY 0.08016 0.04081 0.02970 0.19434 -0.06487 40 1PZ 0.11578 0.03371 0.14581 0.12420 0.40060 41 14 O 1S 0.14440 -0.18164 0.09477 0.03151 -0.04764 42 1PX -0.06197 0.15801 -0.02070 -0.09780 0.20064 43 1PY -0.12333 0.18561 -0.27076 0.08894 0.07898 44 1PZ -0.12083 0.24438 -0.16037 -0.06385 0.05265 45 15 C 1S -0.12741 -0.03220 -0.01993 0.01056 -0.01635 46 1PX -0.04771 0.00261 -0.00628 0.10076 -0.14948 47 1PY 0.21583 0.13687 0.15311 0.17502 0.06970 48 1PZ -0.02325 -0.01777 0.04896 0.07072 0.25730 49 16 H 1S -0.11813 -0.06279 -0.02728 -0.02931 0.14066 50 17 H 1S -0.13382 -0.06292 -0.09907 -0.09502 -0.17536 51 18 H 1S -0.02711 0.02334 0.03923 0.12367 -0.03881 52 19 C 1S -0.08639 0.03345 -0.04938 0.02896 0.00275 53 1PX -0.01393 0.07120 -0.00846 -0.05283 0.14836 54 1PY 0.08157 -0.07056 0.12263 -0.07040 -0.03766 55 1PZ -0.08296 0.17002 -0.20671 0.00116 0.09206 56 20 H 1S -0.05645 0.06040 -0.04382 0.00390 0.09421 57 21 H 1S -0.08432 0.10248 -0.15432 0.02918 0.03260 58 22 H 1S -0.02787 -0.05569 0.02378 0.05660 -0.08689 16 17 18 19 20 O O O O O Eigenvalues -- -0.62303 -0.60537 -0.59516 -0.58611 -0.54989 1 1 C 1S -0.05344 0.03445 0.06954 -0.02193 -0.03264 2 1PX 0.19716 0.07135 0.09728 -0.07393 0.31831 3 1PY -0.04561 0.08991 0.17464 0.30332 -0.15118 4 1PZ 0.00028 0.04800 0.09727 -0.00307 -0.02579 5 2 C 1S 0.01171 -0.01502 -0.13814 0.01286 0.05847 6 1PX -0.00537 0.05277 0.01894 -0.16154 0.00971 7 1PY -0.11078 -0.14882 -0.20557 -0.05581 -0.07003 8 1PZ -0.07666 -0.01456 0.11775 -0.17138 -0.11669 9 3 C 1S -0.05733 -0.03154 0.09035 0.09098 -0.12586 10 1PX -0.11696 -0.02486 -0.05284 -0.02147 -0.10654 11 1PY 0.01278 -0.07902 0.00251 0.07037 -0.08772 12 1PZ -0.12632 -0.05290 -0.12624 -0.26063 -0.30679 13 4 C 1S 0.08539 -0.01690 -0.06653 0.03946 0.03031 14 1PX -0.08005 -0.04511 -0.14488 0.23136 -0.18859 15 1PY 0.12730 0.08894 0.03669 0.13129 0.30312 16 1PZ 0.03613 0.06128 -0.06220 0.01580 0.10739 17 5 H 1S 0.03830 -0.03303 -0.14265 0.16086 0.07807 18 6 H 1S 0.07016 0.02000 0.12939 0.23323 0.15552 19 7 H 1S 0.03653 0.01077 -0.12408 0.17402 0.03093 20 8 H 1S -0.10507 0.06022 0.12971 0.19670 -0.20998 21 9 C 1S 0.08451 -0.01973 -0.03813 -0.05802 0.01925 22 1PX 0.00095 0.05634 -0.00788 0.04329 0.07515 23 1PY -0.23575 0.07396 0.02173 -0.06788 -0.03205 24 1PZ -0.13614 -0.05722 0.13427 0.07722 -0.10333 25 10 C 1S -0.03332 -0.01414 0.03175 0.06134 -0.00855 26 1PX -0.01086 0.28488 -0.13896 0.12068 0.01888 27 1PY 0.02616 -0.00878 0.19056 0.00080 -0.00675 28 1PZ -0.08759 -0.23139 -0.06782 0.07727 -0.00079 29 11 O 1S -0.37839 0.09342 0.07513 -0.01252 -0.04187 30 1PX 0.15910 -0.02417 -0.03487 0.05895 0.05122 31 1PY 0.41351 -0.11947 -0.12794 -0.05516 0.11639 32 1PZ -0.00407 -0.08941 0.10726 0.09414 -0.15117 33 12 O 1S 0.14352 0.19546 0.13736 -0.14981 0.00014 34 1PX 0.04354 0.35942 -0.06588 0.03513 0.00724 35 1PY -0.02577 -0.06590 0.15180 0.05487 -0.03972 36 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0.01985 0.00875 0.00266 -0.00116 53 1PX 0.05722 0.02086 0.02357 0.00443 -0.00517 54 1PY 0.18199 -0.05556 0.03262 -0.00910 -0.00029 55 1PZ -0.01189 0.00192 -0.01240 0.00523 0.00018 56 20 H 1S 0.00099 -0.04171 -0.01544 -0.00734 0.00506 57 21 H 1S 0.00941 -0.00696 0.01221 -0.00589 -0.00093 58 22 H 1S 0.12544 -0.02626 0.01557 0.00137 -0.00267 51 52 53 54 55 V V V V V Eigenvalues -- 0.19162 0.19230 0.19971 0.20169 0.20248 1 1 C 1S -0.01332 -0.12318 -0.25864 -0.04951 -0.02331 2 1PX 0.01760 -0.13101 0.23614 0.01958 0.01716 3 1PY -0.01831 0.02540 -0.51017 -0.06986 -0.04401 4 1PZ 0.00355 -0.04473 -0.09142 -0.01880 -0.00962 5 2 C 1S 0.02326 -0.33365 -0.06874 -0.06366 -0.02370 6 1PX -0.02651 0.34045 -0.08217 0.04083 0.00253 7 1PY 0.00793 0.00749 0.04370 0.02258 0.00858 8 1PZ -0.02135 0.30653 -0.03750 0.04133 0.00957 9 3 C 1S -0.01619 -0.03035 0.08071 0.02049 0.01178 10 1PX -0.02294 0.01289 -0.00124 -0.00413 0.00408 11 1PY -0.00476 -0.03132 0.07597 0.00879 0.00710 12 1PZ -0.01466 -0.02571 0.08852 0.00006 0.01118 13 4 C 1S -0.00452 0.11125 -0.12893 0.01219 -0.01248 14 1PX -0.00142 -0.10434 0.08306 0.02318 0.00411 15 1PY -0.01505 0.03111 0.12842 0.03069 0.01415 16 1PZ -0.01672 -0.00302 0.08274 0.03148 0.00882 17 5 H 1S -0.04744 0.63686 -0.03104 0.08841 0.02203 18 6 H 1S -0.00179 0.00201 0.00887 -0.01540 0.00136 19 7 H 1S 0.01715 -0.02019 -0.03897 -0.04960 -0.00180 20 8 H 1S 0.03197 0.03097 0.69532 0.10059 0.05869 21 9 C 1S 0.03270 -0.00436 0.00668 0.00588 0.01504 22 1PX 0.10023 0.00938 -0.00426 0.00132 -0.00201 23 1PY 0.09171 0.01682 -0.03789 -0.01357 -0.03334 24 1PZ 0.04796 0.01382 -0.01784 -0.00111 -0.00792 25 10 C 1S 0.00740 -0.08054 0.00850 0.02987 -0.01640 26 1PX 0.00900 -0.10295 0.01468 -0.06406 0.01042 27 1PY -0.00402 0.08109 0.05576 -0.03284 0.00767 28 1PZ 0.01471 -0.27471 -0.03918 -0.13412 -0.06123 29 11 O 1S 0.03211 0.00678 -0.01318 -0.00417 -0.01044 30 1PX -0.01478 0.00131 -0.00706 -0.00570 -0.01553 31 1PY 0.04798 0.01205 -0.01962 -0.00967 -0.02806 32 1PZ -0.00526 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0.01057 52 19 C 1S 0.00046 0.04341 0.01562 -0.03730 -0.08887 53 1PX 0.01234 -0.07856 -0.09520 0.26887 0.56303 54 1PY 0.00434 -0.09724 -0.01689 0.06585 -0.07432 55 1PZ 0.00181 -0.06753 -0.05636 0.56789 -0.28308 56 20 H 1S -0.00924 0.00423 0.06703 -0.14035 -0.52692 57 21 H 1S 0.00143 0.01672 0.01434 -0.42277 0.49333 58 22 H 1S 0.01099 -0.16918 -0.11151 0.55647 0.21068 56 57 58 V V V Eigenvalues -- 0.20524 0.20594 0.21702 1 1 C 1S -0.16385 0.01578 0.00534 2 1PX 0.03860 0.00082 0.00305 3 1PY 0.04748 -0.02408 0.00309 4 1PZ 0.06558 -0.01444 0.00139 5 2 C 1S 0.06571 -0.01270 0.02276 6 1PX 0.04191 -0.00788 -0.01793 7 1PY 0.08578 -0.01171 -0.00496 8 1PZ 0.01642 -0.00300 -0.01645 9 3 C 1S -0.15215 0.04417 0.00717 10 1PX 0.09574 -0.00374 0.00318 11 1PY -0.02528 0.01236 0.00023 12 1PZ 0.16292 -0.01700 0.00156 13 4 C 1S -0.27643 0.03197 -0.00233 14 1PX -0.40965 0.06176 0.00388 15 1PY -0.12778 0.03288 0.00124 16 1PZ -0.30281 0.05719 0.00280 17 5 H 1S -0.02341 0.00412 -0.03345 18 6 H 1S 0.24253 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0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.33481 32 1PZ 0.00000 1.56377 33 12 O 1S 0.00000 0.00000 1.85203 34 1PX 0.00000 0.00000 0.00000 1.55339 35 1PY 0.00000 0.00000 0.00000 0.00000 1.78725 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.31063 37 13 O 1S 0.00000 1.84989 38 1PX 0.00000 0.00000 1.37385 39 1PY 0.00000 0.00000 0.00000 1.46684 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.73782 41 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14 O 1S 1.85013 42 1PX 0.00000 1.74770 43 1PY 0.00000 0.00000 1.28358 44 1PZ 0.00000 0.00000 0.00000 1.55631 45 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.10539 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.97473 47 1PY 0.00000 0.97005 48 1PZ 0.00000 0.00000 1.12676 49 16 H 1S 0.00000 0.00000 0.00000 0.85015 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.84819 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.84327 52 19 C 1S 0.00000 1.10731 53 1PX 0.00000 0.00000 1.16119 54 1PY 0.00000 0.00000 0.00000 0.78147 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.12541 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.83880 57 21 H 1S 0.00000 0.84815 58 22 H 1S 0.00000 0.00000 0.84650 Gross orbital populations: 1 1 1 C 1S 1.11171 2 1PX 0.98603 3 1PY 1.03987 4 1PZ 1.00402 5 2 C 1S 1.14420 6 1PX 1.03601 7 1PY 0.97709 8 1PZ 1.04570 9 3 C 1S 1.15371 10 1PX 0.98644 11 1PY 0.99630 12 1PZ 1.10454 13 4 C 1S 1.11601 14 1PX 1.01852 15 1PY 0.95051 16 1PZ 0.98400 17 5 H 1S 0.82023 18 6 H 1S 0.80398 19 7 H 1S 0.82313 20 8 H 1S 0.82883 21 9 C 1S 1.09482 22 1PX 0.76581 23 1PY 0.83959 24 1PZ 0.68495 25 10 C 1S 1.08632 26 1PX 0.69206 27 1PY 0.81693 28 1PZ 0.78645 29 11 O 1S 1.85196 30 1PX 1.75492 31 1PY 1.33481 32 1PZ 1.56377 33 12 O 1S 1.85203 34 1PX 1.55339 35 1PY 1.78725 36 1PZ 1.31063 37 13 O 1S 1.84989 38 1PX 1.37385 39 1PY 1.46684 40 1PZ 1.73782 41 14 O 1S 1.85013 42 1PX 1.74770 43 1PY 1.28358 44 1PZ 1.55631 45 15 C 1S 1.10539 46 1PX 0.97473 47 1PY 0.97005 48 1PZ 1.12676 49 16 H 1S 0.85015 50 17 H 1S 0.84819 51 18 H 1S 0.84327 52 19 C 1S 1.10731 53 1PX 1.16119 54 1PY 0.78147 55 1PZ 1.12541 56 20 H 1S 0.83880 57 21 H 1S 0.84815 58 22 H 1S 0.84650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.141630 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.203002 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.240991 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.069044 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.820226 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.803978 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823127 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828827 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.385164 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.381769 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.505459 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.503297 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.428385 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.437718 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.176935 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850148 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.848189 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843270 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.175385 0.000000 0.000000 0.000000 20 H 0.000000 0.838800 0.000000 0.000000 21 H 0.000000 0.000000 0.848153 0.000000 22 H 0.000000 0.000000 0.000000 0.846501 Mulliken charges: 1 1 C -0.141630 2 C -0.203002 3 C -0.240991 4 C -0.069044 5 H 0.179774 6 H 0.196022 7 H 0.176873 8 H 0.171173 9 C 0.614836 10 C 0.618231 11 O -0.505459 12 O -0.503297 13 O -0.428385 14 O -0.437718 15 C -0.176935 16 H 0.149852 17 H 0.151811 18 H 0.156730 19 C -0.175385 20 H 0.161200 21 H 0.151847 22 H 0.153499 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029543 2 C -0.023229 3 C -0.044969 4 C 0.107830 9 C 0.614836 10 C 0.618231 11 O -0.505459 12 O -0.503297 13 O -0.428385 14 O -0.437718 15 C 0.281457 19 C 0.291161 APT charges: 1 1 C -0.141630 2 C -0.203002 3 C -0.240991 4 C -0.069044 5 H 0.179774 6 H 0.196022 7 H 0.176873 8 H 0.171173 9 C 0.614836 10 C 0.618231 11 O -0.505459 12 O -0.503297 13 O -0.428385 14 O -0.437718 15 C -0.176935 16 H 0.149852 17 H 0.151811 18 H 0.156730 19 C -0.175385 20 H 0.161200 21 H 0.151847 22 H 0.153499 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029543 2 C -0.023229 3 C -0.044969 4 C 0.107830 9 C 0.614836 10 C 0.618231 11 O -0.505459 12 O -0.503297 13 O -0.428385 14 O -0.437718 15 C 0.281457 19 C 0.291161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8427 Y= 1.4614 Z= -1.2611 Tot= 2.1062 N-N= 4.276014320776D+02 E-N=-7.707061593367D+02 KE=-3.960392898740D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185570 -0.985868 2 O -1.179354 -0.987089 3 O -1.127012 -0.968742 4 O -1.118146 -0.991793 5 O -1.115513 -0.966185 6 O -0.992719 -0.936558 7 O -0.966024 -0.911644 8 O -0.900746 -0.886766 9 O -0.871227 -0.853681 10 O -0.794074 -0.738731 11 O -0.759875 -0.689023 12 O -0.704195 -0.640535 13 O -0.658488 -0.569866 14 O -0.654002 -0.596875 15 O -0.626228 -0.526836 16 O -0.623032 -0.495647 17 O -0.605371 -0.501095 18 O -0.595156 -0.515281 19 O -0.586110 -0.531334 20 O -0.549894 -0.495381 21 O -0.536083 -0.483430 22 O -0.526357 -0.471019 23 O -0.521180 -0.451937 24 O -0.517700 -0.468384 25 O -0.501398 -0.463004 26 O -0.482570 -0.395422 27 O -0.476056 -0.403730 28 O -0.422416 -0.296329 29 O -0.418684 -0.291547 30 O -0.412037 -0.286472 31 O -0.407084 -0.270941 32 O -0.385548 -0.354299 33 O -0.377881 -0.376520 34 V -0.049440 -0.305145 35 V -0.001796 -0.281624 36 V 0.027268 -0.216508 37 V 0.036247 -0.215166 38 V 0.046527 -0.198017 39 V 0.051847 -0.200347 40 V 0.106025 -0.178593 41 V 0.111683 -0.179808 42 V 0.125319 -0.117868 43 V 0.128439 -0.132812 44 V 0.132751 -0.178235 45 V 0.141592 -0.171163 46 V 0.165085 -0.109374 47 V 0.167727 -0.091950 48 V 0.174985 -0.231230 49 V 0.180138 -0.268137 50 V 0.190183 -0.248541 51 V 0.191615 -0.231677 52 V 0.192298 -0.224549 53 V 0.199709 -0.237246 54 V 0.201692 -0.234818 55 V 0.202480 -0.253265 56 V 0.205241 -0.251178 57 V 0.205943 -0.267467 58 V 0.217024 -0.274790 Total kinetic energy from orbitals=-3.960392898740D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.657 1.679 72.782 13.551 10.554 48.713 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008915 0.000004897 0.000006874 2 6 -0.000004222 -0.000006043 -0.000002435 3 6 0.000000666 0.000001481 -0.000002447 4 6 -0.000003101 0.000000127 0.000001178 5 1 -0.000000366 -0.000000825 0.000000113 6 1 0.000000061 0.000000206 -0.000000047 7 1 -0.000000437 -0.000000342 -0.000001001 8 1 0.000000355 0.000000632 -0.000003262 9 6 -0.000000809 0.000001412 0.000000717 10 6 -0.000000136 -0.000000916 -0.000000136 11 8 -0.000001104 -0.000001039 0.000000389 12 8 0.000000089 0.000000146 0.000000768 13 8 -0.000003664 0.000000115 -0.000001097 14 8 -0.000000919 -0.000000202 -0.000000569 15 6 0.000001589 -0.000000472 0.000000847 16 1 0.000000369 0.000000119 -0.000000140 17 1 -0.000000521 0.000001153 -0.000000078 18 1 0.000001572 -0.000001068 0.000000924 19 6 0.000000399 0.000000144 -0.000000514 20 1 0.000001206 0.000000382 -0.000000720 21 1 0.000000133 -0.000000295 0.000000495 22 1 -0.000000077 0.000000389 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008915 RMS 0.000002059 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 0.1735 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 -0.807551 2.471742 0.084354 2 6 0 -1.525168 1.345111 -0.391798 3 6 0 0.537372 0.936291 -0.754312 4 6 0 0.515811 2.040964 0.132010 5 1 0 -2.299859 1.468586 -1.156082 6 1 0 0.235652 1.009155 -1.805220 7 1 0 1.329150 2.364763 0.762553 8 1 0 -1.212333 3.456456 0.242773 9 6 0 1.350056 -0.270055 -0.467623 10 6 0 -1.624497 0.068718 0.358424 11 8 0 1.078414 -1.429109 -0.679329 12 8 0 -1.343282 -0.184606 1.507064 13 8 0 2.550285 0.109843 0.090114 14 8 0 -2.201373 -0.862742 -0.480767 15 6 0 3.460657 -0.959144 0.464187 16 1 0 3.071961 -1.452280 1.360937 17 1 0 3.565763 -1.674287 -0.358442 18 1 0 4.392946 -0.420648 0.663132 19 6 0 -2.220039 -2.236809 -0.003768 20 1 0 -1.205656 -2.642011 -0.117011 21 1 0 -2.548297 -2.277274 1.039749 22 1 0 -2.932055 -2.717940 -0.680771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418095 0.000000 3 C 2.206760 2.133688 0.000000 4 C 1.392527 2.219050 1.416451 0.000000 5 H 2.184488 1.095227 2.914556 3.148777 0.000000 6 H 2.607283 2.282787 1.095788 2.212686 2.657306 7 H 2.244302 3.243354 2.228973 1.078865 4.201666 8 H 1.076386 2.226730 3.225970 2.236598 2.662919 9 C 3.532336 3.298701 1.482537 2.529097 4.101064 10 C 2.552850 1.483873 2.581578 2.919236 2.170132 11 O 4.399627 3.815444 2.427647 3.607797 4.476232 12 O 3.060604 2.445157 3.147554 3.209386 3.277260 13 O 4.105322 4.285726 2.334071 2.805363 5.188746 14 O 3.657989 2.310797 3.288172 4.023691 2.429164 15 C 5.489340 5.558845 3.690936 4.217001 6.457762 16 H 5.663765 5.659600 4.074763 4.499657 6.612359 17 H 6.042475 5.919076 4.017833 4.831753 6.702194 18 H 5.978802 6.265369 4.326185 4.623180 7.188350 19 C 4.916639 3.669273 4.270269 5.079631 3.881256 20 H 5.133178 4.009332 4.030949 4.995570 4.378808 21 H 5.147439 4.027132 4.802813 5.372143 4.349122 22 H 5.659658 4.309434 5.039418 5.932584 4.260585 6 7 8 9 10 6 H 0.000000 7 H 3.102719 0.000000 8 H 3.504315 2.814446 0.000000 9 C 2.160426 2.907926 4.577924 0.000000 10 C 3.004319 3.762868 3.414678 3.105655 0.000000 11 O 2.814784 4.066369 5.474171 1.209139 3.259777 12 O 3.858668 3.767687 3.856542 3.340773 1.209392 13 O 3.123872 2.651039 5.037898 1.376932 4.183598 14 O 3.346231 4.942390 4.489675 3.600570 1.380089 15 C 4.407387 3.959886 6.432992 2.407852 5.189073 16 H 4.912012 4.238545 6.610685 2.776012 5.037379 17 H 4.514827 4.751104 7.036774 2.625480 5.521845 18 H 5.041843 4.141888 6.828455 3.249686 6.044994 19 C 4.451059 5.861608 5.787013 4.102300 2.408590 20 H 4.272989 5.680375 6.109075 3.504393 2.783796 21 H 5.161864 6.054745 5.941013 4.636621 2.611760 22 H 5.018963 6.787850 6.475611 4.937008 3.248860 11 12 13 14 15 11 O 0.000000 12 O 3.491950 0.000000 13 O 2.264249 4.153831 0.000000 14 O 3.334247 2.268846 4.883655 0.000000 15 C 2.683948 4.976478 1.453080 5.741151 0.000000 16 H 2.852622 4.595946 2.080233 5.616715 1.094728 17 H 2.519918 5.458753 2.101314 5.825241 1.095078 18 H 3.715550 5.802779 2.001292 6.707383 1.094860 19 C 3.462449 2.694968 5.317103 1.454626 5.841380 20 H 2.646565 2.948797 4.660761 2.071128 4.994428 21 H 4.102151 2.459615 5.709262 2.105523 6.178695 22 H 4.212475 3.705213 6.216645 2.003910 6.728377 16 17 18 19 20 16 H 0.000000 17 H 1.802607 0.000000 18 H 1.815543 1.816440 0.000000 19 C 5.521157 5.823893 6.890193 0.000000 20 H 4.679508 4.874548 6.073501 1.098174 0.000000 21 H 5.689559 6.300815 7.195120 1.094677 1.809368 22 H 6.466736 6.588987 7.793539 1.093978 1.817703 21 22 21 H 0.000000 22 H 1.817043 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2926110 0.7572216 0.5531656 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5559732458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -2.163253 3.299535 0.169344 Rot= 1.000000 0.000007 -0.000040 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151603031672 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.29D-03 Max=2.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.62D-04 Max=9.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.80D-04 Max=3.36D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.32D-05 Max=5.87D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=8.36D-06 Max=8.11D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.72D-06 Max=1.27D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=4.06D-07 Max=5.70D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 38 RMS=7.50D-08 Max=9.99D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.34D-08 Max=1.84D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.28D-09 Max=1.88D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001622010 -0.000682359 -0.002027659 2 6 -0.005242570 0.002908114 0.002580333 3 6 0.003894017 0.000530442 0.000035808 4 6 0.000522773 -0.002579352 -0.000214270 5 1 -0.000761389 0.000284311 0.000651101 6 1 -0.000595155 -0.000425889 0.000486763 7 1 -0.000260627 -0.000320787 0.000348326 8 1 0.000246166 0.000100000 -0.000608628 9 6 0.001501099 -0.000060153 -0.000520455 10 6 0.000269519 0.000206048 -0.000616971 11 8 0.000055959 0.000203854 0.000025736 12 8 0.000215120 0.000196916 -0.000551945 13 8 0.001004316 -0.000343225 0.000327313 14 8 0.000212977 0.000129914 -0.000191981 15 6 0.000400608 -0.000181306 0.000228401 16 1 0.000024399 -0.000018121 0.000013693 17 1 0.000024980 -0.000014967 0.000016317 18 1 0.000048660 -0.000043114 0.000025652 19 6 0.000051682 0.000083101 -0.000008276 20 1 0.000003360 0.000001047 0.000001775 21 1 0.000003499 0.000015911 -0.000000959 22 1 0.000002618 0.000009617 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.005242570 RMS 0.001100070 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 = 0.000000600 at pt 1 Maximum DWI gradient std dev = 0.021665371 at pt 27 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 = 0.17350 NET REACTION COORDINATE UP TO THIS POINT = 0.17350 # 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 -0.811369 2.469864 0.079153 2 6 0 -1.538619 1.352499 -0.385094 3 6 0 0.547539 0.937562 -0.753781 4 6 0 0.516871 2.034410 0.131408 5 1 0 -2.324351 1.477464 -1.137515 6 1 0 0.215534 0.996863 -1.796465 7 1 0 1.322387 2.355324 0.774169 8 1 0 -1.205711 3.461564 0.224343 9 6 0 1.353925 -0.270186 -0.468928 10 6 0 -1.623797 0.069208 0.356890 11 8 0 1.078521 -1.428719 -0.679285 12 8 0 -1.342876 -0.184229 1.506012 13 8 0 2.552222 0.109180 0.090741 14 8 0 -2.200984 -0.862504 -0.481160 15 6 0 3.461694 -0.959614 0.464777 16 1 0 3.072695 -1.452844 1.361364 17 1 0 3.566549 -1.674773 -0.357940 18 1 0 4.394406 -0.421955 0.663908 19 6 0 -2.219902 -2.236598 -0.003788 20 1 0 -1.205577 -2.641964 -0.116958 21 1 0 -2.548176 -2.276796 1.039715 22 1 0 -2.931974 -2.717640 -0.680786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411709 0.000000 3 C 2.210964 2.158740 0.000000 4 C 1.398776 2.226391 1.409814 0.000000 5 H 2.180425 1.095047 2.947286 3.161155 0.000000 6 H 2.596576 2.279364 1.095872 2.209977 2.667622 7 H 2.247016 3.245752 2.223751 1.079344 4.209973 8 H 1.077058 2.220450 3.225089 2.238905 2.653802 9 C 3.535076 3.317672 1.479883 2.524326 4.126864 10 C 2.549573 1.484800 2.588885 2.914673 2.169610 11 O 4.398393 3.830293 2.426267 3.600824 4.498379 12 O 3.059843 2.444613 3.152578 3.204771 3.273035 13 O 4.109344 4.302005 2.327700 2.801930 5.211696 14 O 3.653718 2.313913 3.296807 4.019214 2.433408 15 C 5.492640 5.574162 3.684624 4.212754 6.479584 16 H 5.667244 5.673119 4.069925 4.495104 6.630174 17 H 6.044438 5.935306 4.011908 4.826803 6.726592 18 H 5.983699 6.280914 4.319318 4.620883 7.210729 19 C 4.913413 3.673031 4.277442 5.074418 3.884650 20 H 5.130755 4.017282 4.036331 4.989688 4.388950 21 H 5.144897 4.027539 4.809592 5.367125 4.345676 22 H 5.655499 4.312181 5.047062 5.927577 4.263415 6 7 8 9 10 6 H 0.000000 7 H 3.111060 0.000000 8 H 3.489750 2.813780 0.000000 9 C 2.159560 2.905096 4.578026 0.000000 10 C 2.980037 3.752392 3.420591 3.108697 0.000000 11 O 2.806472 4.060908 5.472579 1.209255 3.258828 12 O 3.837966 3.753472 3.866950 3.343728 1.209806 13 O 3.132034 2.650420 5.037696 1.375886 4.184683 14 O 3.320668 4.934005 4.492869 3.603938 1.379695 15 C 4.413453 3.957420 6.433451 2.406201 5.189637 16 H 4.912872 4.232082 6.614301 2.775395 5.038119 17 H 4.520652 4.749696 7.035302 2.623145 5.521969 18 H 5.052667 4.142793 6.829073 3.248211 6.046012 19 C 4.427224 5.851391 5.792209 4.105530 2.408770 20 H 4.252219 5.670767 6.113064 3.507175 2.783863 21 H 5.137982 6.042211 5.949439 4.639924 2.612368 22 H 4.994906 6.778750 6.479337 4.940026 3.248788 11 12 13 14 15 11 O 0.000000 12 O 3.491051 0.000000 13 O 2.264922 4.154621 0.000000 14 O 3.333917 2.268316 4.885101 0.000000 15 C 2.684856 4.976875 1.452365 5.741963 0.000000 16 H 2.853342 4.596474 2.079734 5.617391 1.094744 17 H 2.520732 5.458800 2.100634 5.825753 1.095130 18 H 3.716562 5.803624 2.001066 6.708534 1.094843 19 C 3.462450 2.694604 5.318344 1.454777 5.842155 20 H 2.646749 2.948448 4.661866 2.071221 4.995211 21 H 4.102088 2.459475 5.710298 2.105665 6.179325 22 H 4.212528 3.704793 6.217924 2.003928 6.729187 16 17 18 19 20 16 H 0.000000 17 H 1.802540 0.000000 18 H 1.815515 1.816334 0.000000 19 C 5.521729 5.824439 6.891140 0.000000 20 H 4.680070 4.875113 6.074372 1.098173 0.000000 21 H 5.690039 6.301249 7.195909 1.094660 1.809368 22 H 6.467313 6.589584 7.794499 1.093972 1.817712 21 22 21 H 0.000000 22 H 1.817077 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2938916 0.7561731 0.5526229 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.5129543051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000432 -0.000097 0.000233 Rot= 1.000000 0.000007 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152363989870 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.29D-03 Max=2.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.62D-04 Max=9.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.75D-04 Max=3.16D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.13D-05 Max=5.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.55D-06 Max=6.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.62D-06 Max=1.19D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=4.01D-07 Max=5.86D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 35 RMS=7.58D-08 Max=1.07D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.43D-08 Max=1.93D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.26D-09 Max=1.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002946004 -0.001321997 -0.003941565 2 6 -0.010109313 0.005521250 0.005057936 3 6 0.007484995 0.000937977 0.000176597 4 6 0.000860185 -0.004885162 -0.000386314 5 1 -0.001509189 0.000558160 0.001238436 6 1 -0.001172768 -0.000792310 0.000745041 7 1 -0.000471430 -0.000604043 0.000698516 8 1 0.000453358 0.000247279 -0.001174113 9 6 0.002936190 -0.000117501 -0.001005034 10 6 0.000443293 0.000394784 -0.001150296 11 8 0.000117067 0.000406458 0.000042797 12 8 0.000418423 0.000384770 -0.001090088 13 8 0.001981794 -0.000673168 0.000640012 14 8 0.000405885 0.000249861 -0.000396319 15 6 0.000793029 -0.000366318 0.000452041 16 1 0.000047405 -0.000036381 0.000027839 17 1 0.000051503 -0.000032507 0.000032846 18 1 0.000093114 -0.000082724 0.000049385 19 6 0.000105214 0.000159693 -0.000018143 20 1 0.000004796 0.000001820 0.000004230 21 1 0.000007110 0.000031429 -0.000002590 22 1 0.000005343 0.000018629 -0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.010109313 RMS 0.002112515 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 = 0.000001385 at pt 18 Maximum DWI gradient std dev = 0.012098886 at pt 15 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 = 0.17344 NET REACTION COORDINATE UP TO THIS POINT = 0.34694 # 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 -0.815215 2.468044 0.073866 2 6 0 -1.552055 1.359833 -0.378256 3 6 0 0.557530 0.938791 -0.753366 4 6 0 0.517933 2.027892 0.130863 5 1 0 -2.348994 1.486466 -1.118254 6 1 0 0.196295 0.984549 -1.787223 7 1 0 1.315425 2.345943 0.785668 8 1 0 -1.198904 3.466465 0.205713 9 6 0 1.357872 -0.270337 -0.470266 10 6 0 -1.623273 0.069726 0.355380 11 8 0 1.078646 -1.428314 -0.679246 12 8 0 -1.342451 -0.183841 1.504909 13 8 0 2.554228 0.108501 0.091385 14 8 0 -2.200578 -0.862254 -0.481570 15 6 0 3.462773 -0.960119 0.465392 16 1 0 3.073462 -1.453433 1.361818 17 1 0 3.567391 -1.675304 -0.357403 18 1 0 4.395907 -0.423290 0.664708 19 6 0 -2.219758 -2.236382 -0.003815 20 1 0 -1.205497 -2.641927 -0.116893 21 1 0 -2.548061 -2.276294 1.039672 22 1 0 -2.931884 -2.717334 -0.680813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405517 0.000000 3 C 2.215255 2.183652 0.000000 4 C 1.405085 2.233910 1.403413 0.000000 5 H 2.176494 1.094872 2.980096 3.173753 0.000000 6 H 2.586032 2.276567 1.096105 2.207050 2.679167 7 H 2.249710 3.248011 2.218807 1.079777 4.218007 8 H 1.077704 2.214414 3.223977 2.241121 2.644994 9 C 3.537954 3.336705 1.477391 2.519665 4.152963 10 C 2.546397 1.485824 2.596246 2.910255 2.169198 11 O 4.397214 3.845120 2.424921 3.593888 4.520772 12 O 3.059143 2.444008 3.157536 3.200124 3.268645 13 O 4.113502 4.318329 2.321592 2.798593 5.234845 14 O 3.649469 2.317095 3.305268 4.014762 2.438007 15 C 5.496070 5.589493 3.678541 4.208587 6.501565 16 H 5.670857 5.686628 4.065298 4.490613 6.648067 17 H 6.046533 5.951574 4.006188 4.821956 6.751244 18 H 5.988714 6.296472 4.312694 4.618654 7.233244 19 C 4.910235 3.676792 4.284493 5.069233 3.888223 20 H 5.128403 4.025233 4.041646 4.983854 4.399311 21 H 5.142400 4.027899 4.816269 5.362114 4.342193 22 H 5.651370 4.314947 5.054555 5.922603 4.266504 6 7 8 9 10 6 H 0.000000 7 H 3.118592 0.000000 8 H 3.475382 2.813142 0.000000 9 C 2.158328 2.902429 4.577963 0.000000 10 C 2.956092 3.741959 3.426416 3.112003 0.000000 11 O 2.797868 4.055497 5.470763 1.209359 3.258058 12 O 3.817200 3.739174 3.877273 3.346721 1.210196 13 O 3.139503 2.650059 5.037360 1.374859 4.186014 14 O 3.295514 4.925515 4.495944 3.607362 1.379258 15 C 4.418811 3.955216 6.433764 2.404551 5.190429 16 H 4.913075 4.225862 6.617786 2.774797 5.039073 17 H 4.525870 4.748515 7.033666 2.620810 5.522335 18 H 5.062679 4.143990 6.829552 3.246724 6.047254 19 C 4.403664 5.841105 5.797285 4.108813 2.408931 20 H 4.231590 5.661140 6.116908 3.510010 2.783997 21 H 5.114286 6.029603 5.957767 4.643284 2.612910 22 H 4.971277 6.769563 6.482941 4.943089 3.248671 11 12 13 14 15 11 O 0.000000 12 O 3.490123 0.000000 13 O 2.265615 4.155433 0.000000 14 O 3.333588 2.267758 4.886596 0.000000 15 C 2.685790 4.977287 1.451649 5.742809 0.000000 16 H 2.854096 4.597024 2.079241 5.618102 1.094761 17 H 2.521595 5.458866 2.099969 5.826314 1.095183 18 H 3.717594 5.804483 2.000820 6.709713 1.094829 19 C 3.462463 2.694224 5.319632 1.454939 5.842958 20 H 2.646962 2.948082 4.663021 2.071331 4.996026 21 H 4.102042 2.459330 5.711379 2.105809 6.179987 22 H 4.212591 3.704358 6.219249 2.003954 6.730025 16 17 18 19 20 16 H 0.000000 17 H 1.802474 0.000000 18 H 1.815494 1.816229 0.000000 19 C 5.522330 5.825026 6.892115 0.000000 20 H 4.680661 4.875722 6.075276 1.098170 0.000000 21 H 5.690553 6.301726 7.196729 1.094641 1.809366 22 H 6.467918 6.590220 7.795485 1.093967 1.817719 21 22 21 H 0.000000 22 H 1.817114 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2951676 0.7550963 0.5520630 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4675592595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000423 -0.000098 0.000243 Rot= 1.000000 0.000007 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153572560573 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.28D-03 Max=2.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.59D-04 Max=8.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.71D-04 Max=3.07D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.94D-05 Max=5.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.38D-06 Max=6.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.47D-06 Max=1.17D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 61 RMS=3.79D-07 Max=5.76D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=7.45D-08 Max=1.14D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.47D-08 Max=1.91D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.27D-09 Max=1.77D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004095707 -0.001828025 -0.005675705 2 6 -0.014334027 0.007740396 0.007335579 3 6 0.010434354 0.001248871 0.000201042 4 6 0.001124977 -0.006856655 -0.000486256 5 1 -0.002174294 0.000805517 0.001798269 6 1 -0.001603532 -0.001105897 0.000990943 7 1 -0.000666180 -0.000844161 0.000992870 8 1 0.000644470 0.000365877 -0.001682929 9 6 0.004254445 -0.000186228 -0.001453839 10 6 0.000425782 0.000590407 -0.001588614 11 8 0.000194853 0.000594211 0.000051131 12 8 0.000626143 0.000563176 -0.001619900 13 8 0.002916366 -0.000981673 0.000930584 14 8 0.000593761 0.000370891 -0.000598136 15 6 0.001182501 -0.000561472 0.000673008 16 1 0.000070748 -0.000054281 0.000042179 17 1 0.000078458 -0.000049853 0.000049603 18 1 0.000137473 -0.000121574 0.000073507 19 6 0.000162537 0.000233389 -0.000032457 20 1 0.000007791 0.000002835 0.000005981 21 1 0.000010694 0.000046477 -0.000004132 22 1 0.000008388 0.000027773 -0.000002725 ------------------------------------------------------------------- Cartesian Forces: Max 0.014334027 RMS 0.002989740 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 = 0.000001753 at pt 14 Maximum DWI gradient std dev = 0.007008506 at pt 16 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 = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 0.52039 # 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 -0.819027 2.466303 0.068478 2 6 0 -1.565523 1.367094 -0.371254 3 6 0 0.567297 0.939938 -0.753094 4 6 0 0.518930 2.021440 0.130398 5 1 0 -2.373870 1.495627 -1.098196 6 1 0 0.178184 0.972344 -1.777661 7 1 0 1.308249 2.336651 0.797014 8 1 0 -1.191885 3.471170 0.186829 9 6 0 1.361921 -0.270517 -0.471641 10 6 0 -1.622973 0.070290 0.353911 11 8 0 1.078797 -1.427895 -0.679214 12 8 0 -1.341994 -0.183439 1.503745 13 8 0 2.556328 0.107797 0.092049 14 8 0 -2.200153 -0.861987 -0.482008 15 6 0 3.463920 -0.960671 0.466043 16 1 0 3.074278 -1.454059 1.362307 17 1 0 3.568307 -1.675887 -0.356825 18 1 0 4.397482 -0.424683 0.665556 19 6 0 -2.219597 -2.236157 -0.003849 20 1 0 -1.205403 -2.641888 -0.116827 21 1 0 -2.547934 -2.275762 1.039620 22 1 0 -2.931782 -2.717013 -0.680848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399600 0.000000 3 C 2.219609 2.208435 0.000000 4 C 1.411335 2.241599 1.397334 0.000000 5 H 2.172758 1.094711 3.013030 3.186568 0.000000 6 H 2.575766 2.274713 1.096448 2.203951 2.692300 7 H 2.252305 3.250147 2.214193 1.080166 4.225772 8 H 1.078326 2.208664 3.222625 2.243165 2.636504 9 C 3.540967 3.355857 1.475074 2.515184 4.179470 10 C 2.543360 1.486898 2.603657 2.905976 2.168882 11 O 4.396084 3.859952 2.423577 3.587037 4.543505 12 O 3.058532 2.443304 3.162386 3.195405 3.264066 13 O 4.117782 4.334759 2.315809 2.795441 5.258290 14 O 3.645280 2.320308 3.313488 4.010313 2.442992 15 C 5.499622 5.604895 3.672742 4.204594 6.523805 16 H 5.674597 5.700166 4.060923 4.486256 6.666112 17 H 6.048745 5.967927 4.000704 4.817293 6.776253 18 H 5.993852 6.312120 4.306399 4.616608 7.256006 19 C 4.907133 3.680519 4.291355 5.064058 3.891993 20 H 5.126134 4.033158 4.046824 4.978060 4.409924 21 H 5.139982 4.028163 4.822781 5.357078 4.338655 22 H 5.647299 4.317690 5.061825 5.917641 4.269869 6 7 8 9 10 6 H 0.000000 7 H 3.125273 0.000000 8 H 3.461277 2.812495 0.000000 9 C 2.156763 2.899946 4.577742 0.000000 10 C 2.932825 3.731594 3.432163 3.115650 0.000000 11 O 2.789057 4.050149 5.468717 1.209450 3.257524 12 O 3.796630 3.724796 3.887540 3.349759 1.210556 13 O 3.146240 2.649994 5.036900 1.373855 4.187664 14 O 3.271082 4.916917 4.498912 3.610861 1.378782 15 C 4.423440 3.953327 6.433948 2.402907 5.191524 16 H 4.912657 4.219941 6.621161 2.774222 5.040304 17 H 4.530435 4.747596 7.031869 2.618471 5.523012 18 H 5.071831 4.145552 6.829924 3.245245 6.048801 19 C 4.380667 5.830751 5.802253 4.112158 2.409076 20 H 4.211337 5.651496 6.120611 3.512898 2.784218 21 H 5.091069 6.016923 5.966016 4.646707 2.613371 22 H 4.948358 6.760286 6.486426 4.946210 3.248502 11 12 13 14 15 11 O 0.000000 12 O 3.489156 0.000000 13 O 2.266339 4.156274 0.000000 14 O 3.333265 2.267174 4.888163 0.000000 15 C 2.686768 4.977722 1.450937 5.743715 0.000000 16 H 2.854897 4.597601 2.078755 5.618868 1.094779 17 H 2.522517 5.458953 2.099314 5.826940 1.095237 18 H 3.718670 5.805371 2.000573 6.710956 1.094818 19 C 3.462486 2.693822 5.320975 1.455114 5.843802 20 H 2.647193 2.947691 4.664228 2.071456 4.996879 21 H 4.102006 2.459170 5.712507 2.105958 6.180683 22 H 4.212668 3.703899 6.220633 2.003981 6.730906 16 17 18 19 20 16 H 0.000000 17 H 1.802412 0.000000 18 H 1.815474 1.816124 0.000000 19 C 5.522968 5.825661 6.893132 0.000000 20 H 4.681287 4.876378 6.076220 1.098167 0.000000 21 H 5.691098 6.302246 7.197584 1.094624 1.809367 22 H 6.468562 6.590909 7.796518 1.093964 1.817731 21 22 21 H 0.000000 22 H 1.817155 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2964316 0.7539844 0.5514817 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.4185782858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000411 -0.000097 0.000251 Rot= 1.000000 0.000006 -0.000039 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155158238145 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.28D-03 Max=2.90D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.55D-04 Max=8.67D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.68D-04 Max=2.93D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.77D-05 Max=5.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.38D-06 Max=7.34D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.45D-06 Max=1.12D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=3.54D-07 Max=5.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=7.01D-08 Max=1.13D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.44D-08 Max=1.84D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.22D-09 Max=1.75D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004970212 -0.002171290 -0.007172471 2 6 -0.017838988 0.009488322 0.009328922 3 6 0.012636603 0.001406852 0.000105310 4 6 0.001246521 -0.008395376 -0.000497708 5 1 -0.002732663 0.001019035 0.002309176 6 1 -0.001874209 -0.001346581 0.001195599 7 1 -0.000837820 -0.001031018 0.001220911 8 1 0.000814610 0.000450182 -0.002110544 9 6 0.005423692 -0.000268440 -0.001849795 10 6 0.000215916 0.000803000 -0.001905437 11 8 0.000296173 0.000756574 0.000048290 12 8 0.000841021 0.000719790 -0.002119298 13 8 0.003798997 -0.001263580 0.001193917 14 8 0.000769612 0.000490497 -0.000800450 15 6 0.001566300 -0.000767047 0.000888532 16 1 0.000093709 -0.000071822 0.000056701 17 1 0.000106493 -0.000068217 0.000066609 18 1 0.000179676 -0.000158061 0.000097090 19 6 0.000226578 0.000305168 -0.000052153 20 1 0.000011389 0.000003902 0.000007493 21 1 0.000014728 0.000061414 -0.000006085 22 1 0.000011874 0.000036695 -0.000004610 ------------------------------------------------------------------- Cartesian Forces: Max 0.017838988 RMS 0.003704837 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 = 0.000001903 at pt 19 Maximum DWI gradient std dev = 0.005093584 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 = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 0.69384 # 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 -0.822753 2.464655 0.062981 2 6 0 -1.579062 1.374268 -0.364067 3 6 0 0.576794 0.940961 -0.752982 4 6 0 0.519805 2.015082 0.130027 5 1 0 -2.399014 1.504977 -1.077271 6 1 0 0.161374 0.960364 -1.767949 7 1 0 1.300852 2.327488 0.808168 8 1 0 -1.184634 3.475670 0.167720 9 6 0 1.366094 -0.270730 -0.473056 10 6 0 -1.622932 0.070921 0.352496 11 8 0 1.078986 -1.427464 -0.679192 12 8 0 -1.341493 -0.183025 1.502511 13 8 0 2.558547 0.107064 0.092740 14 8 0 -2.199707 -0.861700 -0.482484 15 6 0 3.465152 -0.961285 0.466741 16 1 0 3.075156 -1.454730 1.362841 17 1 0 3.569317 -1.676536 -0.356196 18 1 0 4.399151 -0.426150 0.666464 19 6 0 -2.219414 -2.235917 -0.003894 20 1 0 -1.205291 -2.641846 -0.116760 21 1 0 -2.547791 -2.275188 1.039558 22 1 0 -2.931665 -2.716669 -0.680895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394029 0.000000 3 C 2.223999 2.233098 0.000000 4 C 1.417418 2.249447 1.391649 0.000000 5 H 2.169275 1.094562 3.046098 3.199575 0.000000 6 H 2.565873 2.274054 1.096863 2.200731 2.707255 7 H 2.254732 3.252179 2.209956 1.080513 4.233251 8 H 1.078925 2.203239 3.221035 2.244961 2.628374 9 C 3.544110 3.375180 1.472939 2.510946 4.206453 10 C 2.540486 1.487986 2.611101 2.901823 2.168653 11 O 4.395000 3.874819 2.422206 3.580314 4.566636 12 O 3.058030 2.442481 3.167084 3.190583 3.259291 13 O 4.122173 4.351354 2.310406 2.792560 5.282092 14 O 3.641177 2.323527 3.321402 4.005844 2.448399 15 C 5.503292 5.620422 3.667271 4.200858 6.546363 16 H 5.678460 5.713772 4.056828 4.482103 6.684351 17 H 6.051070 5.984419 3.995488 4.812898 6.801687 18 H 5.999103 6.327917 4.300492 4.614836 7.279074 19 C 4.904132 3.684184 4.297961 5.058878 3.895983 20 H 5.123963 4.041044 4.051804 4.972307 4.420826 21 H 5.137662 4.028291 4.829063 5.351991 4.335061 22 H 5.643313 4.320380 5.068801 5.912673 4.273538 6 7 8 9 10 6 H 0.000000 7 H 3.131105 0.000000 8 H 3.447509 2.811785 0.000000 9 C 2.154922 2.897677 4.577371 0.000000 10 C 2.910523 3.721323 3.437814 3.119702 0.000000 11 O 2.780131 4.044890 5.466440 1.209528 3.257284 12 O 3.776488 3.710361 3.897733 3.352848 1.210881 13 O 3.152257 2.650268 5.036321 1.372879 4.189695 14 O 3.247621 4.908219 4.501768 3.614453 1.378275 15 C 4.427361 3.951809 6.434011 2.401277 5.192986 16 H 4.911685 4.214379 6.624422 2.773674 5.041869 17 H 4.534354 4.746987 7.029919 2.616131 5.524066 18 H 5.080112 4.147537 6.830198 3.243778 6.050714 19 C 4.358469 5.820342 5.807103 4.115573 2.409212 20 H 4.191672 5.641855 6.124162 3.515844 2.784552 21 H 5.068577 6.004184 5.974167 4.650199 2.613742 22 H 4.926373 6.750928 6.489787 4.949399 3.248282 11 12 13 14 15 11 O 0.000000 12 O 3.488148 0.000000 13 O 2.267103 4.157153 0.000000 14 O 3.332958 2.266569 4.889822 0.000000 15 C 2.687802 4.978187 1.450234 5.744699 0.000000 16 H 2.855755 4.598209 2.078279 5.619705 1.094797 17 H 2.523512 5.459068 2.098673 5.827653 1.095290 18 H 3.719801 5.806297 2.000325 6.712281 1.094812 19 C 3.462523 2.693393 5.322387 1.455303 5.844697 20 H 2.647447 2.947269 4.665498 2.071602 4.997780 21 H 4.101981 2.458989 5.713692 2.106115 6.181420 22 H 4.212762 3.703412 6.222090 2.004006 6.731843 16 17 18 19 20 16 H 0.000000 17 H 1.802354 0.000000 18 H 1.815457 1.816019 0.000000 19 C 5.523648 5.826356 6.894203 0.000000 20 H 4.681954 4.877093 6.077214 1.098163 0.000000 21 H 5.691678 6.302819 7.198483 1.094607 1.809369 22 H 6.469253 6.591666 7.797610 1.093963 1.817749 21 22 21 H 0.000000 22 H 1.817201 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2976765 0.7528312 0.5508757 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.3648586330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000397 -0.000095 0.000259 Rot= 1.000000 0.000005 -0.000038 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157042118995 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.50D-04 Max=8.41D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.63D-04 Max=2.77D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.69D-05 Max=4.77D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.41D-06 Max=7.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.47D-06 Max=1.09D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=3.36D-07 Max=4.98D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=6.48D-08 Max=1.07D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.35D-08 Max=1.74D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.68D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005530151 -0.002357101 -0.008404242 2 6 -0.020600535 0.010752857 0.010999990 3 6 0.014076042 0.001398551 -0.000090432 4 6 0.001188620 -0.009477957 -0.000432215 5 1 -0.003174713 0.001195557 0.002756354 6 1 -0.001989930 -0.001505635 0.001340953 7 1 -0.000981886 -0.001162043 0.001379664 8 1 0.000958539 0.000501310 -0.002446091 9 6 0.006423933 -0.000360912 -0.002182205 10 6 -0.000170246 0.001037122 -0.002092097 11 8 0.000426368 0.000886417 0.000033266 12 8 0.001062899 0.000847539 -0.002571868 13 8 0.004620420 -0.001516391 0.001425039 14 8 0.000927826 0.000607750 -0.001004514 15 6 0.001942867 -0.000982531 0.001097089 16 1 0.000116002 -0.000088799 0.000071290 17 1 0.000135485 -0.000087619 0.000083845 18 1 0.000219411 -0.000191866 0.000120029 19 6 0.000298070 0.000376715 -0.000077373 20 1 0.000015712 0.000005386 0.000008794 21 1 0.000019367 0.000076244 -0.000008455 22 1 0.000015903 0.000045406 -0.000006821 ------------------------------------------------------------------- Cartesian Forces: Max 0.020600535 RMS 0.004251819 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 = 0.000001867 at pt 19 Maximum DWI gradient std dev = 0.004066481 at pt 24 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 = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 0.86729 # 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 -0.826352 2.463108 0.057365 2 6 0 -1.592698 1.381346 -0.356680 3 6 0 0.585975 0.941825 -0.753039 4 6 0 0.520499 2.008842 0.129755 5 1 0 -2.424425 1.514541 -1.055432 6 1 0 0.146014 0.948726 -1.758272 7 1 0 1.293231 2.318493 0.819085 8 1 0 -1.177153 3.479950 0.148431 9 6 0 1.370406 -0.270981 -0.474513 10 6 0 -1.623189 0.071640 0.351151 11 8 0 1.079224 -1.427026 -0.679183 12 8 0 -1.340939 -0.182601 1.501206 13 8 0 2.560907 0.106294 0.093460 14 8 0 -2.199237 -0.861388 -0.483006 15 6 0 3.466491 -0.961972 0.467495 16 1 0 3.076106 -1.455457 1.363429 17 1 0 3.570442 -1.677267 -0.355502 18 1 0 4.400935 -0.427707 0.667447 19 6 0 -2.219203 -2.235656 -0.003952 20 1 0 -1.205155 -2.641794 -0.116691 21 1 0 -2.547626 -2.274564 1.039483 22 1 0 -2.931527 -2.716297 -0.680954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388859 0.000000 3 C 2.228391 2.257630 0.000000 4 C 1.423238 2.257426 1.386411 0.000000 5 H 2.166087 1.094424 3.079278 3.212721 0.000000 6 H 2.556440 2.274805 1.097318 2.197437 2.724203 7 H 2.256937 3.254113 2.206127 1.080821 4.240414 8 H 1.079500 2.198171 3.219215 2.246448 2.620650 9 C 3.547378 3.394710 1.470989 2.507005 4.233946 10 C 2.537790 1.489055 2.618561 2.897786 2.168505 11 O 4.393958 3.889746 2.420786 3.573757 4.590199 12 O 3.057655 2.441527 3.171585 3.185632 3.254325 13 O 4.126669 4.368159 2.305434 2.790030 5.306283 14 O 3.637181 2.326736 3.328948 4.001331 2.454265 15 C 5.507076 5.636116 3.662174 4.197460 6.569270 16 H 5.682441 5.727473 4.053042 4.478218 6.702806 17 H 6.053508 6.001094 3.990579 4.808848 6.827588 18 H 6.004460 6.343906 4.295034 4.613422 7.302477 19 C 4.901243 3.687768 4.304247 5.053672 3.900218 20 H 5.121896 4.048882 4.056528 4.966592 4.432039 21 H 5.135453 4.028255 4.835054 5.346827 4.331415 22 H 5.639425 4.322996 5.075419 5.907679 4.277543 6 7 8 9 10 6 H 0.000000 7 H 3.136102 0.000000 8 H 3.434149 2.810970 0.000000 9 C 2.152873 2.895639 4.576855 0.000000 10 C 2.889468 3.711174 3.443344 3.124216 0.000000 11 O 2.771193 4.039742 5.463935 1.209593 3.257395 12 O 3.757010 3.695891 3.907826 3.355990 1.211169 13 O 3.157580 2.650916 5.035639 1.371940 4.192167 14 O 3.225370 4.899430 4.504506 3.618149 1.377748 15 C 4.430618 3.950712 6.433965 2.399670 5.194876 16 H 4.910250 4.209234 6.627568 2.773161 5.043818 17 H 4.537655 4.746729 7.027836 2.613802 5.525562 18 H 5.087537 4.149992 6.830389 3.242335 6.053054 19 C 4.337301 5.809893 5.811819 4.119062 2.409346 20 H 4.172803 5.632234 6.127546 3.518851 2.785023 21 H 5.047051 5.991405 5.982190 4.653762 2.614012 22 H 4.905535 6.741499 6.493011 4.952658 3.248012 11 12 13 14 15 11 O 0.000000 12 O 3.487101 0.000000 13 O 2.267914 4.158078 0.000000 14 O 3.332676 2.265948 4.891593 0.000000 15 C 2.688901 4.978690 1.449544 5.745784 0.000000 16 H 2.856678 4.598850 2.077816 5.620629 1.094817 17 H 2.524591 5.459217 2.098051 5.828474 1.095343 18 H 3.720997 5.807266 2.000081 6.713709 1.094808 19 C 3.462576 2.692932 5.323877 1.455509 5.845652 20 H 2.647725 2.946805 4.666838 2.071770 4.998735 21 H 4.101972 2.458778 5.714941 2.106280 6.182206 22 H 4.212878 3.702892 6.223630 2.004027 6.732847 16 17 18 19 20 16 H 0.000000 17 H 1.802301 0.000000 18 H 1.815443 1.815914 0.000000 19 C 5.524376 5.827124 6.895337 0.000000 20 H 4.682665 4.877876 6.078265 1.098158 0.000000 21 H 5.692296 6.303452 7.199430 1.094592 1.809371 22 H 6.469998 6.592504 7.798771 1.093963 1.817774 21 22 21 H 0.000000 22 H 1.817254 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2988965 0.7516309 0.5502422 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.3053913260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000381 -0.000091 0.000265 Rot= 1.000000 0.000004 -0.000038 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.159145976220 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.89D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.44D-04 Max=8.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.59D-04 Max=2.62D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.61D-05 Max=4.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.40D-06 Max=7.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.51D-06 Max=1.10D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 59 RMS=3.16D-07 Max=4.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=6.10D-08 Max=9.82D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.21D-08 Max=1.62D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.95D-09 Max=1.63D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005795174 -0.002411555 -0.009370574 2 6 -0.022641300 0.011574309 0.012344770 3 6 0.014811160 0.001241070 -0.000351023 4 6 0.000952661 -0.010137950 -0.000318276 5 1 -0.003499869 0.001335179 0.003132265 6 1 -0.001972414 -0.001584709 0.001418055 7 1 -0.001096704 -0.001240631 0.001472981 8 1 0.001072868 0.000522641 -0.002688520 9 6 0.007245654 -0.000457413 -0.002445415 10 6 -0.000702738 0.001291774 -0.002154222 11 8 0.000589086 0.000980576 0.000006261 12 8 0.001288713 0.000942722 -0.002964852 13 8 0.005372967 -0.001739747 0.001620129 14 8 0.001063508 0.000723069 -0.001209373 15 6 0.002309827 -0.001205864 0.001297239 16 1 0.000137347 -0.000105017 0.000085787 17 1 0.000165134 -0.000107913 0.000101226 18 1 0.000256408 -0.000222820 0.000142219 19 6 0.000376711 0.000449896 -0.000108066 20 1 0.000020862 0.000007773 0.000009837 21 1 0.000024702 0.000090831 -0.000011169 22 1 0.000020591 0.000053781 -0.000009279 ------------------------------------------------------------------- Cartesian Forces: Max 0.022641300 RMS 0.004641177 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 = 0.000001719 at pt 67 Maximum DWI gradient std dev = 0.003402401 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 = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.04074 # 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 -0.829796 2.461665 0.051625 2 6 0 -1.606437 1.388324 -0.349081 3 6 0 0.594796 0.942503 -0.753266 4 6 0 0.520964 2.002734 0.129576 5 1 0 -2.450066 1.524333 -1.032652 6 1 0 0.132212 0.937545 -1.748817 7 1 0 1.285388 2.309698 0.829718 8 1 0 -1.169457 3.483991 0.129017 9 6 0 1.374866 -0.271273 -0.476008 10 6 0 -1.623777 0.072467 0.349891 11 8 0 1.079525 -1.426582 -0.679188 12 8 0 -1.340321 -0.182171 1.499827 13 8 0 2.563428 0.105483 0.094210 14 8 0 -2.198743 -0.861045 -0.483584 15 6 0 3.467954 -0.962748 0.468314 16 1 0 3.077139 -1.456246 1.364079 17 1 0 3.571702 -1.678094 -0.354732 18 1 0 4.402851 -0.429368 0.668518 19 6 0 -2.218957 -2.235369 -0.004025 20 1 0 -1.204989 -2.641725 -0.116620 21 1 0 -2.547432 -2.273879 1.039393 22 1 0 -2.931363 -2.715893 -0.681027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384123 0.000000 3 C 2.232749 2.282006 0.000000 4 C 1.428723 2.265491 1.381648 0.000000 5 H 2.163220 1.094294 3.112518 3.225936 0.000000 6 H 2.547547 2.277140 1.097784 2.194109 2.743241 7 H 2.258878 3.255941 2.202720 1.081096 4.247216 8 H 1.080051 2.193479 3.217169 2.247587 2.613368 9 C 3.550758 3.414461 1.469229 2.503395 4.261943 10 C 2.535279 1.490081 2.626021 2.893853 2.168432 11 O 4.392956 3.904749 2.419300 3.567394 4.614201 12 O 3.057416 2.440437 3.175845 3.180531 3.249175 13 O 4.131269 4.385198 2.300941 2.787915 5.330861 14 O 3.633300 2.329931 3.336071 3.996749 2.460623 15 C 5.510980 5.652001 3.657496 4.194470 6.592529 16 H 5.686537 5.741287 4.049589 4.474658 6.721470 17 H 6.056065 6.017980 3.986017 4.805211 6.853963 18 H 6.009927 6.360114 4.290079 4.612442 7.326213 19 C 4.898468 3.691259 4.310155 5.048419 3.904721 20 H 5.119929 4.056661 4.060940 4.960900 4.443577 21 H 5.133356 4.028035 4.840696 5.341558 4.327733 22 H 5.635643 4.325531 5.081621 5.902634 4.281916 6 7 8 9 10 6 H 0.000000 7 H 3.140296 0.000000 8 H 3.421256 2.810021 0.000000 9 C 2.150691 2.893844 4.576204 0.000000 10 C 2.869919 3.701173 3.448723 3.129238 0.000000 11 O 2.762355 4.034720 5.461213 1.209648 3.257913 12 O 3.738423 3.681413 3.917788 3.359182 1.211420 13 O 3.162260 2.651965 5.034875 1.371048 4.195134 14 O 3.204543 4.890556 4.507111 3.621957 1.377211 15 C 4.433279 3.950077 6.433832 2.398103 5.197251 16 H 4.908457 4.204550 6.630603 2.772690 5.046202 17 H 4.540389 4.746855 7.025648 2.611502 5.527564 18 H 5.094145 4.152955 6.830524 3.240929 6.055874 19 C 4.317369 5.799413 5.816376 4.122621 2.409482 20 H 4.154919 5.622644 6.130742 3.521911 2.785652 21 H 5.026714 5.978600 5.990048 4.657391 2.614171 22 H 4.886029 6.732006 6.496079 4.955987 3.247695 11 12 13 14 15 11 O 0.000000 12 O 3.486018 0.000000 13 O 2.268774 4.159058 0.000000 14 O 3.332437 2.265320 4.893495 0.000000 15 C 2.690074 4.979240 1.448875 5.746991 0.000000 16 H 2.857670 4.599527 2.077369 5.621659 1.094838 17 H 2.525762 5.459409 2.097454 5.829426 1.095394 18 H 3.722262 5.808287 1.999843 6.715260 1.094809 19 C 3.462653 2.692433 5.325452 1.455731 5.846677 20 H 2.648030 2.946290 4.668251 2.071963 4.999751 21 H 4.101981 2.458528 5.716260 2.106453 6.183047 22 H 4.213022 3.702335 6.225262 2.004041 6.733926 16 17 18 19 20 16 H 0.000000 17 H 1.802254 0.000000 18 H 1.815432 1.815809 0.000000 19 C 5.525158 5.827974 6.896542 0.000000 20 H 4.683423 4.878736 6.079378 1.098150 0.000000 21 H 5.692956 6.304153 7.200430 1.094578 1.809372 22 H 6.470801 6.593432 7.800010 1.093964 1.817807 21 22 21 H 0.000000 22 H 1.817312 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3000879 0.7503792 0.5495795 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.2393734003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000363 -0.000086 0.000271 Rot= 1.000000 0.000003 -0.000037 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.161398686299 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.25D-03 Max=2.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.38D-04 Max=7.90D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.54D-04 Max=2.48D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.51D-05 Max=4.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.34D-06 Max=7.25D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.52D-06 Max=1.08D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=3.07D-07 Max=3.94D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=5.68D-08 Max=8.82D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=1.09D-08 Max=1.47D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.78D-09 Max=1.59D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005821451 -0.002370090 -0.010088458 2 6 -0.024017032 0.012022959 0.013382039 3 6 0.014947205 0.000969064 -0.000638373 4 6 0.000565856 -0.010442485 -0.000190948 5 1 -0.003714308 0.001440232 0.003434734 6 1 -0.001852182 -0.001593121 0.001427352 7 1 -0.001183090 -0.001274291 0.001509152 8 1 0.001156025 0.000519051 -0.002843982 9 6 0.007888162 -0.000550762 -0.002637817 10 6 -0.001343441 0.001561215 -0.002106189 11 8 0.000786211 0.001039455 -0.000031591 12 8 0.001513031 0.001004528 -0.003290123 13 8 0.006050400 -0.001934854 0.001776452 14 8 0.001172660 0.000838080 -0.001412313 15 6 0.002663845 -0.001433708 0.001487449 16 1 0.000157471 -0.000120274 0.000099989 17 1 0.000195006 -0.000128822 0.000118606 18 1 0.000290412 -0.000250822 0.000163528 19 6 0.000461452 0.000526453 -0.000143912 20 1 0.000026917 0.000011591 0.000010521 21 1 0.000030791 0.000104964 -0.000014233 22 1 0.000026058 0.000061636 -0.000011885 ------------------------------------------------------------------- Cartesian Forces: Max 0.024017032 RMS 0.004893282 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 = 0.000001528 at pt 67 Maximum DWI gradient std dev = 0.002943984 at pt 71 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 = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.21419 # 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 -0.833073 2.460323 0.045759 2 6 0 -1.620269 1.395204 -0.341258 3 6 0 0.603218 0.942976 -0.753657 4 6 0 0.521160 1.996768 0.129475 5 1 0 -2.475869 1.534364 -1.008932 6 1 0 0.120039 0.926922 -1.739765 7 1 0 1.277330 2.301128 0.840021 8 1 0 -1.161583 3.487776 0.109542 9 6 0 1.379474 -0.271604 -0.477537 10 6 0 -1.624729 0.073418 0.348733 11 8 0 1.079907 -1.426137 -0.679211 12 8 0 -1.339632 -0.181737 1.498376 13 8 0 2.566126 0.104625 0.094990 14 8 0 -2.198227 -0.860665 -0.484225 15 6 0 3.469558 -0.963624 0.469208 16 1 0 3.078265 -1.457104 1.364798 17 1 0 3.573116 -1.679033 -0.353874 18 1 0 4.404913 -0.431146 0.669689 19 6 0 -2.218671 -2.235047 -0.004118 20 1 0 -1.204785 -2.641627 -0.116549 21 1 0 -2.547201 -2.273127 1.039284 22 1 0 -2.931165 -2.715453 -0.681115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379833 0.000000 3 C 2.237037 2.306182 0.000000 4 C 1.433819 2.273585 1.377365 0.000000 5 H 2.160683 1.094169 3.145740 3.239131 0.000000 6 H 2.539259 2.281179 1.098239 2.190782 2.764388 7 H 2.260530 3.257637 2.199730 1.081344 4.253594 8 H 1.080577 2.189171 3.214909 2.248361 2.606558 9 C 3.554240 3.434425 1.467658 2.500136 4.290404 10 C 2.532948 1.491049 2.633465 2.890015 2.168423 11 O 4.391997 3.919837 2.417741 3.561243 4.638623 12 O 3.057315 2.439211 3.179826 3.175267 3.243860 13 O 4.135975 4.402478 2.296964 2.786267 5.355793 14 O 3.629530 2.333114 3.342725 3.992070 2.467502 15 C 5.515012 5.668092 3.653277 4.191944 6.616113 16 H 5.690752 5.755216 4.046492 4.471470 6.740317 17 H 6.058752 6.035092 3.981841 4.802039 6.880788 18 H 6.015512 6.376550 4.285676 4.611956 7.350249 19 C 4.895801 3.694655 4.315634 5.043092 3.909509 20 H 5.118047 4.064372 4.064992 4.955211 4.455435 21 H 5.131362 4.027624 4.845936 5.336160 4.324034 22 H 5.631962 4.327985 5.087360 5.897511 4.286689 6 7 8 9 10 6 H 0.000000 7 H 3.143734 0.000000 8 H 3.408880 2.808920 0.000000 9 C 2.148455 2.892290 4.575431 0.000000 10 C 2.852106 3.691342 3.453919 3.134804 0.000000 11 O 2.753726 4.029832 5.458291 1.209694 3.258893 12 O 3.720930 3.666953 3.927580 3.362416 1.211636 13 O 3.166361 2.653431 5.034058 1.370212 4.198646 14 O 3.185311 4.881605 4.509559 3.625877 1.376674 15 C 4.435426 3.949933 6.433645 2.396596 5.200166 16 H 4.906424 4.200365 6.633537 2.772274 5.049062 17 H 4.542625 4.747389 7.023393 2.609256 5.530129 18 H 5.099997 4.156454 6.830637 3.239578 6.059223 19 C 4.298847 5.788910 5.820743 4.126243 2.409623 20 H 4.138179 5.613087 6.133723 3.525012 2.786451 21 H 5.007754 5.965782 5.997696 4.661075 2.614209 22 H 4.868006 6.722453 6.498970 4.959380 3.247332 11 12 13 14 15 11 O 0.000000 12 O 3.484908 0.000000 13 O 2.269684 4.160102 0.000000 14 O 3.332258 2.264693 4.895543 0.000000 15 C 2.691323 4.979844 1.448235 5.748342 0.000000 16 H 2.858735 4.600241 2.076944 5.622810 1.094859 17 H 2.527033 5.459654 2.096888 5.830534 1.095444 18 H 3.723601 5.809366 1.999617 6.716954 1.094812 19 C 3.462759 2.691891 5.327117 1.455970 5.847778 20 H 2.648362 2.945713 4.669734 2.072182 5.000829 21 H 4.102016 2.458231 5.717649 2.106636 6.183946 22 H 4.213198 3.701740 6.226989 2.004047 6.735088 16 17 18 19 20 16 H 0.000000 17 H 1.802211 0.000000 18 H 1.815424 1.815706 0.000000 19 C 5.525998 5.828917 6.897822 0.000000 20 H 4.684228 4.879677 6.080552 1.098140 0.000000 21 H 5.693656 6.304928 7.201485 1.094564 1.809371 22 H 6.471665 6.594462 7.801332 1.093967 1.817849 21 22 21 H 0.000000 22 H 1.817376 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3012488 0.7490725 0.5488867 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.1662393241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000343 -0.000080 0.000275 Rot= 1.000000 0.000002 -0.000036 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.163739663598 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.28D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.33D-04 Max=7.66D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.50D-04 Max=2.35D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.40D-05 Max=4.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.29D-06 Max=6.85D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.52D-06 Max=1.03D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 56 RMS=2.96D-07 Max=3.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=5.26D-08 Max=7.83D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=9.91D-09 Max=1.31D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.59D-09 Max=1.54D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005679849 -0.002267931 -0.010583388 2 6 -0.024803654 0.012178554 0.014142592 3 6 0.014610314 0.000622656 -0.000919905 4 6 0.000068553 -0.010470979 -0.000082863 5 1 -0.003828624 0.001514276 0.003665263 6 1 -0.001661957 -0.001544735 0.001376528 7 1 -0.001243622 -0.001272468 0.001498683 8 1 0.001208128 0.000496012 -0.002923017 9 6 0.008357900 -0.000634061 -0.002760653 10 6 -0.002051572 0.001836831 -0.001966980 11 8 0.001017804 0.001065679 -0.000078619 12 8 0.001729017 0.001034269 -0.003543906 13 8 0.006647850 -0.002103933 0.001892296 14 8 0.001252339 0.000955348 -0.001609275 15 6 0.003000688 -0.001661788 0.001666004 16 1 0.000176104 -0.000134368 0.000113678 17 1 0.000224579 -0.000149979 0.000135780 18 1 0.000321179 -0.000275774 0.000183796 19 6 0.000550877 0.000607870 -0.000184541 20 1 0.000033915 0.000017344 0.000010712 21 1 0.000037631 0.000118396 -0.000017616 22 1 0.000032401 0.000068781 -0.000014566 ------------------------------------------------------------------- Cartesian Forces: Max 0.024803654 RMS 0.005032377 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 = 0.000001299 at pt 45 Maximum DWI gradient std dev = 0.002642362 at pt 71 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 = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.38764 # 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 -0.836183 2.459073 0.039770 2 6 0 -1.634169 1.401990 -0.333209 3 6 0 0.611207 0.943235 -0.754200 4 6 0 0.521054 1.990946 0.129428 5 1 0 -2.501735 1.544634 -0.984300 6 1 0 0.109517 0.916936 -1.731279 7 1 0 1.269065 2.292799 0.849953 8 1 0 -1.153581 3.491285 0.090075 9 6 0 1.384222 -0.271973 -0.479091 10 6 0 -1.626070 0.074507 0.347693 11 8 0 1.080386 -1.425694 -0.679255 12 8 0 -1.338868 -0.181304 1.496857 13 8 0 2.569014 0.103714 0.095797 14 8 0 -2.197693 -0.860241 -0.484937 15 6 0 3.471319 -0.964612 0.470182 16 1 0 3.079490 -1.458038 1.365595 17 1 0 3.574701 -1.680097 -0.352917 18 1 0 4.407135 -0.433050 0.670972 19 6 0 -2.218339 -2.234684 -0.004233 20 1 0 -1.204534 -2.641484 -0.116480 21 1 0 -2.546927 -2.272301 1.039154 22 1 0 -2.930926 -2.714976 -0.681220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375979 0.000000 3 C 2.241225 2.330107 0.000000 4 C 1.438497 2.281642 1.373544 0.000000 5 H 2.158467 1.094047 3.178842 3.252205 0.000000 6 H 2.531630 2.286989 1.098667 2.187485 2.787583 7 H 2.261882 3.259169 2.197136 1.081569 4.259480 8 H 1.081080 2.185243 3.212450 2.248770 2.600240 9 C 3.557812 3.454579 1.466276 2.497230 4.319255 10 C 2.530789 1.491946 2.640882 2.886264 2.168472 11 O 4.391087 3.935016 2.416106 3.555313 4.663421 12 O 3.057349 2.437860 3.183493 3.169833 3.238404 13 O 4.140799 4.419990 2.293534 2.785123 5.381018 14 O 3.625862 2.336294 3.348872 3.987267 2.474921 15 C 5.519189 5.684386 3.649552 4.189928 6.639970 16 H 5.695091 5.769252 4.043769 4.468691 6.759299 17 H 6.061586 6.052435 3.978089 4.799372 6.908010 18 H 6.021227 6.393208 4.281863 4.612012 7.374527 19 C 4.893224 3.697955 4.320641 5.037667 3.914600 20 H 5.116227 4.072007 4.068638 4.949499 4.467598 21 H 5.129455 4.027024 4.850731 5.330608 4.320348 22 H 5.628371 4.330369 5.092596 5.892285 4.291893 6 7 8 9 10 6 H 0.000000 7 H 3.146476 0.000000 8 H 3.397060 2.807667 0.000000 9 C 2.146242 2.890964 4.574549 0.000000 10 C 2.836207 3.681696 3.458899 3.140936 0.000000 11 O 2.745406 4.025080 5.455195 1.209733 3.260387 12 O 3.704701 3.652531 3.937166 3.365681 1.211818 13 O 3.169962 2.655317 5.033227 1.369441 4.202741 14 O 3.167798 4.872577 4.511827 3.629905 1.376146 15 C 4.437157 3.950300 6.433443 2.395170 5.203666 16 H 4.904271 4.196702 6.636387 2.771922 5.052436 17 H 4.544443 4.748342 7.021116 2.607092 5.533308 18 H 5.105174 4.160502 6.830769 3.238301 6.063142 19 C 4.281858 5.778384 5.824888 4.129912 2.409771 20 H 4.122701 5.603556 6.136458 3.528135 2.787428 21 H 4.990313 5.952959 6.005088 4.664795 2.614116 22 H 4.851567 6.712840 6.501655 4.962825 3.246926 11 12 13 14 15 11 O 0.000000 12 O 3.483785 0.000000 13 O 2.270640 4.161218 0.000000 14 O 3.332161 2.264076 4.897750 0.000000 15 C 2.692650 4.980514 1.447633 5.749856 0.000000 16 H 2.859874 4.600996 2.076546 5.624099 1.094881 17 H 2.528404 5.459963 2.096362 5.831820 1.095490 18 H 3.725012 5.810509 1.999408 6.718808 1.094819 19 C 3.462904 2.691303 5.328870 1.456226 5.848962 20 H 2.648721 2.945061 4.671278 2.072427 5.001967 21 H 4.102081 2.457878 5.719110 2.106829 6.184905 22 H 4.213416 3.701103 6.228813 2.004046 6.736337 16 17 18 19 20 16 H 0.000000 17 H 1.802173 0.000000 18 H 1.815419 1.815605 0.000000 19 C 5.526898 5.829962 6.899181 0.000000 20 H 4.685078 4.880703 6.081784 1.098128 0.000000 21 H 5.694396 6.305782 7.202595 1.094551 1.809365 22 H 6.472592 6.595600 7.802740 1.093971 1.817900 21 22 21 H 0.000000 22 H 1.817445 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3023794 0.7477085 0.5481636 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.0856683010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000321 -0.000073 0.000277 Rot= 1.000000 0.000001 -0.000036 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166119840906 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9958 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.27D-04 Max=7.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.46D-04 Max=2.23D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.34D-05 Max=4.49D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.21D-06 Max=6.37D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.50D-06 Max=9.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 56 RMS=2.84D-07 Max=3.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=4.89D-08 Max=6.90D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=8.94D-09 Max=1.14D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.43D-09 Max=1.47D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005439462 -0.002134179 -0.010883095 2 6 -0.025086922 0.012116159 0.014661181 3 6 0.013927715 0.000238938 -0.001173052 4 6 -0.000496031 -0.010299774 -0.000018428 5 1 -0.003855949 0.001561322 0.003827662 6 1 -0.001431934 -0.001455204 0.001277800 7 1 -0.001281870 -0.001244829 0.001452530 8 1 0.001230719 0.000458916 -0.002938169 9 6 0.008666685 -0.000702467 -0.002817319 10 6 -0.002787662 0.002108788 -0.001756841 11 8 0.001282296 0.001063498 -0.000132799 12 8 0.001929307 0.001034718 -0.003726283 13 8 0.007162088 -0.002249631 0.001967094 14 8 0.001300645 0.001077975 -0.001795384 15 6 0.003315530 -0.001885272 0.001831029 16 1 0.000192981 -0.000147099 0.000126626 17 1 0.000253281 -0.000170963 0.000152503 18 1 0.000348400 -0.000297579 0.000202813 19 6 0.000643431 0.000695327 -0.000229554 20 1 0.000041890 0.000025398 0.000010262 21 1 0.000045176 0.000130885 -0.000021284 22 1 0.000039685 0.000075071 -0.000017294 ------------------------------------------------------------------- Cartesian Forces: Max 0.025086922 RMS 0.005082347 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 = 0.000001071 at pt 45 Maximum DWI gradient std dev = 0.002403451 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.56109 # 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 -0.839141 2.457906 0.033665 2 6 0 -1.648103 1.408688 -0.324933 3 6 0 0.618739 0.943273 -0.754880 4 6 0 0.520623 1.985265 0.129403 5 1 0 -2.527548 1.555139 -0.958813 6 1 0 0.100626 0.907640 -1.723498 7 1 0 1.260600 2.284716 0.859477 8 1 0 -1.145512 3.494503 0.070686 9 6 0 1.389101 -0.272375 -0.480660 10 6 0 -1.627821 0.075744 0.346785 11 8 0 1.080982 -1.425257 -0.679323 12 8 0 -1.338024 -0.180876 1.495276 13 8 0 2.572098 0.102748 0.096627 14 8 0 -2.197145 -0.859764 -0.485723 15 6 0 3.473246 -0.965722 0.471244 16 1 0 3.080820 -1.459052 1.366475 17 1 0 3.576471 -1.681298 -0.351852 18 1 0 4.409525 -0.435087 0.672376 19 6 0 -2.217955 -2.234270 -0.004374 20 1 0 -1.204228 -2.641280 -0.116416 21 1 0 -2.546600 -2.271395 1.038999 22 1 0 -2.930635 -2.714460 -0.681343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372541 0.000000 3 C 2.245290 2.353728 0.000000 4 C 1.442745 2.289593 1.370157 0.000000 5 H 2.156552 1.093927 3.211711 3.265053 0.000000 6 H 2.524699 2.294578 1.099059 2.184242 2.812702 7 H 2.262934 3.260491 2.194904 1.081778 4.264800 8 H 1.081558 2.181681 3.209815 2.248834 2.594422 9 C 3.561464 3.474886 1.465078 2.494668 4.348399 10 C 2.528785 1.492768 2.648264 2.882592 2.168572 11 O 4.390236 3.950283 2.414397 3.549605 4.688535 12 O 3.057509 2.436396 3.186822 3.164229 3.232842 13 O 4.145755 4.437712 2.290668 2.784509 5.406457 14 O 3.622275 2.339483 3.354489 3.982316 2.482889 15 C 5.523530 5.700872 3.646349 4.188456 6.664033 16 H 5.699564 5.783382 4.041430 4.466349 6.778355 17 H 6.064591 6.070001 3.974794 4.797238 6.935558 18 H 6.027093 6.410069 4.278668 4.612644 7.398970 19 C 4.890714 3.701167 4.325144 5.032115 3.920003 20 H 5.114441 4.079553 4.071839 4.943729 4.480038 21 H 5.127612 4.026242 4.855046 5.324883 4.316709 22 H 5.624851 4.332698 5.097301 5.886927 4.297551 6 7 8 9 10 6 H 0.000000 7 H 3.148593 0.000000 8 H 3.385826 2.806270 0.000000 9 C 2.144119 2.889843 4.573578 0.000000 10 C 2.822348 3.672244 3.463634 3.147645 0.000000 11 O 2.737482 4.020456 5.451956 1.209769 3.262439 12 O 3.689863 3.638162 3.946508 3.368962 1.211969 13 O 3.173150 2.657621 5.032425 1.368744 4.207448 14 O 3.152072 4.863468 4.513886 3.634036 1.375636 15 C 4.438575 3.951186 6.433272 2.393849 5.207785 16 H 4.902114 4.193572 6.639176 2.771646 5.056349 17 H 4.545933 4.749720 7.018873 2.605042 5.537142 18 H 5.109769 4.165101 6.830970 3.237118 6.067660 19 C 4.266474 5.767825 5.828774 4.133610 2.409925 20 H 4.108551 5.594030 6.138916 3.531252 2.788585 21 H 4.974481 5.940130 6.012176 4.668532 2.613882 22 H 4.836759 6.703159 6.504109 4.966304 3.246477 11 12 13 14 15 11 O 0.000000 12 O 3.482665 0.000000 13 O 2.271635 4.162417 0.000000 14 O 3.332174 2.263478 4.900127 0.000000 15 C 2.694050 4.981259 1.447078 5.751553 0.000000 16 H 2.861081 4.601794 2.076182 5.625540 1.094902 17 H 2.529874 5.460349 2.095881 5.833309 1.095533 18 H 3.726490 5.811722 1.999223 6.720836 1.094827 19 C 3.463097 2.690661 5.330709 1.456501 5.850231 20 H 2.649106 2.944323 4.672870 2.072697 5.003159 21 H 4.102186 2.457461 5.720637 2.107035 6.185926 22 H 4.213683 3.700423 6.230728 2.004039 6.737674 16 17 18 19 20 16 H 0.000000 17 H 1.802141 0.000000 18 H 1.815416 1.815506 0.000000 19 C 5.527857 5.831114 6.900619 0.000000 20 H 4.685965 4.881811 6.083067 1.098114 0.000000 21 H 5.695173 6.306718 7.203757 1.094538 1.809354 22 H 6.473578 6.596850 7.804233 1.093976 1.817961 21 22 21 H 0.000000 22 H 1.817517 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3034817 0.7462857 0.5474110 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.9975714814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000298 -0.000065 0.000278 Rot= 1.000000 0.000000 -0.000035 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168501041870 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.19D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.22D-04 Max=7.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.42D-04 Max=2.13D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.29D-05 Max=4.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.11D-06 Max=5.86D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.48D-06 Max=9.22D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 55 RMS=2.73D-07 Max=2.61D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 29 RMS=4.57D-08 Max=6.06D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=8.09D-09 Max=9.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005157902 -0.001989583 -0.011014137 2 6 -0.024954756 0.011898675 0.014971645 3 6 0.013014975 -0.000152423 -0.001385945 4 6 -0.001088523 -0.009993791 -0.000011574 5 1 -0.003810509 0.001585305 0.003927113 6 1 -0.001187088 -0.001339827 0.001145294 7 1 -0.001301730 -0.001200080 0.001380917 8 1 0.001226455 0.000412666 -0.002902218 9 6 0.008830354 -0.000753278 -0.002812737 10 6 -0.003516248 0.002367560 -0.001495302 11 8 0.001576549 0.001037451 -0.000192017 12 8 0.002106830 0.001009504 -0.003840295 13 8 0.007591682 -0.002374612 0.002001482 14 8 0.001316695 0.001209045 -0.001965426 15 6 0.003603265 -0.002099187 0.001980587 16 1 0.000207857 -0.000158291 0.000138623 17 1 0.000280543 -0.000191332 0.000168501 18 1 0.000371843 -0.000316111 0.000220359 19 6 0.000737623 0.000789598 -0.000278619 20 1 0.000050809 0.000036040 0.000009031 21 1 0.000053335 0.000142223 -0.000025213 22 1 0.000047942 0.000080447 -0.000020070 ------------------------------------------------------------------- Cartesian Forces: Max 0.024954756 RMS 0.005064374 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 = 0.000000863 at pt 45 Maximum DWI gradient std dev = 0.002222056 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 = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.73453 # 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 -0.841971 2.456809 0.027457 2 6 0 -1.662031 1.415307 -0.316435 3 6 0 0.625800 0.943093 -0.755684 4 6 0 0.519852 1.979717 0.129366 5 1 0 -2.553179 1.565865 -0.932552 6 1 0 0.093306 0.899058 -1.716524 7 1 0 1.251941 2.276872 0.868566 8 1 0 -1.137449 3.497419 0.051443 9 6 0 1.394093 -0.272805 -0.482229 10 6 0 -1.629994 0.077137 0.346024 11 8 0 1.081715 -1.424829 -0.679418 12 8 0 -1.337101 -0.180459 1.493642 13 8 0 2.575383 0.101721 0.097473 14 8 0 -2.196591 -0.859224 -0.486585 15 6 0 3.475351 -0.966962 0.472399 16 1 0 3.082259 -1.460147 1.367442 17 1 0 3.578440 -1.682646 -0.350670 18 1 0 4.412088 -0.437261 0.673909 19 6 0 -2.217513 -2.233796 -0.004546 20 1 0 -1.203854 -2.640994 -0.116362 21 1 0 -2.546213 -2.270407 1.038815 22 1 0 -2.930282 -2.713905 -0.681487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369484 0.000000 3 C 2.249222 2.376993 0.000000 4 C 1.446570 2.297371 1.367161 0.000000 5 H 2.154909 1.093807 3.244232 3.277571 0.000000 6 H 2.518492 2.303903 1.099410 2.181073 2.839565 7 H 2.263694 3.261557 2.192991 1.081975 4.269485 8 H 1.082013 2.178465 3.207037 2.248586 2.589101 9 C 3.565187 3.495298 1.464056 2.492430 4.377723 10 C 2.526917 1.493512 2.655607 2.878992 2.168718 11 O 4.389460 3.965637 2.412619 3.544116 4.713893 12 O 3.057783 2.434836 3.189799 3.158462 3.227214 13 O 4.150861 4.455615 2.288374 2.784437 5.432018 14 O 3.618745 2.342691 3.359562 3.977191 2.491405 15 C 5.528060 5.717530 3.643684 4.187548 6.688219 16 H 5.704181 5.797583 4.039482 4.464462 6.797417 17 H 6.067792 6.087776 3.971979 4.795654 6.963344 18 H 6.033132 6.427108 4.276107 4.613872 7.423488 19 C 4.888243 3.704294 4.329118 5.026410 3.925722 20 H 5.112655 4.086996 4.074560 4.937866 4.492717 21 H 5.125804 4.025292 4.858856 5.318968 4.313157 22 H 5.621382 4.334988 5.101457 5.881412 4.303681 6 7 8 9 10 6 H 0.000000 7 H 3.150158 0.000000 8 H 3.375196 2.804748 0.000000 9 C 2.142146 2.888894 4.572538 0.000000 10 C 2.810591 3.662982 3.468099 3.154928 0.000000 11 O 2.730017 4.015946 5.448612 1.209803 3.265088 12 O 3.676490 3.623856 3.955576 3.372242 1.212093 13 O 3.176009 2.660331 5.031700 1.368126 4.212787 14 O 3.138142 4.854267 4.515706 3.638258 1.375152 15 C 4.439779 3.952588 6.433181 2.392656 5.212548 16 H 4.900054 4.190972 6.641931 2.771456 5.060817 17 H 4.547187 4.751517 7.016721 2.603138 5.541661 18 H 5.113882 4.170244 6.831291 3.236046 6.072798 19 C 4.252708 5.757219 5.832367 4.137313 2.410081 20 H 4.095742 5.584480 6.141065 3.534332 2.789916 21 H 4.960289 5.927285 6.018915 4.672259 2.613500 22 H 4.823576 6.693394 6.506304 4.969798 3.245989 11 12 13 14 15 11 O 0.000000 12 O 3.481568 0.000000 13 O 2.272655 4.163705 0.000000 14 O 3.332324 2.262906 4.902680 0.000000 15 C 2.695518 4.982089 1.446580 5.753450 0.000000 16 H 2.862352 4.602637 2.075855 5.627147 1.094923 17 H 2.531438 5.460823 2.095453 5.835022 1.095570 18 H 3.728025 5.813010 1.999066 6.723053 1.094836 19 C 3.463348 2.689960 5.332625 1.456794 5.851584 20 H 2.649512 2.943484 4.674488 2.072992 5.004396 21 H 4.102339 2.456971 5.722225 2.107254 6.187005 22 H 4.214006 3.699698 6.232726 2.004029 6.739095 16 17 18 19 20 16 H 0.000000 17 H 1.802113 0.000000 18 H 1.815414 1.815411 0.000000 19 C 5.528876 5.832378 6.902133 0.000000 20 H 4.686880 4.882998 6.084388 1.098097 0.000000 21 H 5.695982 6.307734 7.204966 1.094526 1.809336 22 H 6.474618 6.598212 7.805806 1.093981 1.818031 21 22 21 H 0.000000 22 H 1.817592 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3045594 0.7448034 0.5466301 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.9020648024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000275 -0.000058 0.000277 Rot= 1.000000 -0.000001 -0.000034 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.170854524498 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.17D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.17D-04 Max=7.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.38D-04 Max=2.03D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.23D-05 Max=4.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.00D-06 Max=5.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.45D-06 Max=8.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=2.63D-07 Max=2.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 27 RMS=4.30D-08 Max=5.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.38D-09 Max=8.54D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004877355 -0.001846969 -0.011000517 2 6 -0.024491741 0.011574614 0.015104537 3 6 0.011969311 -0.000530296 -0.001555656 4 6 -0.001676868 -0.009603634 -0.000066309 5 1 -0.003706586 0.001589807 0.003969605 6 1 -0.000946194 -0.001212108 0.000992913 7 1 -0.001306931 -0.001145317 0.001292618 8 1 0.001198762 0.000361449 -0.002827071 9 6 0.008867462 -0.000785921 -0.002753067 10 6 -0.004207387 0.002604906 -0.001199744 11 8 0.001896073 0.000991651 -0.000254179 12 8 0.002255376 0.000962725 -0.003891229 13 8 0.007937132 -0.002481244 0.001997358 14 8 0.001300430 0.001351158 -0.002114364 15 6 0.003859033 -0.002298744 0.002112838 16 1 0.000220515 -0.000167793 0.000149468 17 1 0.000305818 -0.000210658 0.000183499 18 1 0.000391294 -0.000331269 0.000236206 19 6 0.000832100 0.000891070 -0.000331463 20 1 0.000060612 0.000049401 0.000006896 21 1 0.000061993 0.000152244 -0.000029383 22 1 0.000057152 0.000084929 -0.000022954 ------------------------------------------------------------------- Cartesian Forces: Max 0.024491741 RMS 0.004996012 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 = 0.000000686 at pt 45 Maximum DWI gradient std dev = 0.002094128 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 = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.90798 # 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 -0.844702 2.455773 0.021162 2 6 0 -1.675912 1.421855 -0.307726 3 6 0 0.632387 0.942696 -0.756597 4 6 0 0.518732 1.974295 0.129283 5 1 0 -2.578502 1.576795 -0.905619 6 1 0 0.087465 0.891180 -1.710424 7 1 0 1.243096 2.269255 0.877198 8 1 0 -1.129465 3.500028 0.032408 9 6 0 1.399181 -0.273259 -0.483784 10 6 0 -1.632596 0.078689 0.345423 11 8 0 1.082606 -1.424416 -0.679541 12 8 0 -1.336101 -0.180057 1.491963 13 8 0 2.578869 0.100630 0.098328 14 8 0 -2.196039 -0.858608 -0.487526 15 6 0 3.477637 -0.968338 0.473648 16 1 0 3.083807 -1.461324 1.368500 17 1 0 3.580615 -1.684152 -0.349365 18 1 0 4.414825 -0.439574 0.675576 19 6 0 -2.217007 -2.233252 -0.004753 20 1 0 -1.203403 -2.640600 -0.116326 21 1 0 -2.545757 -2.269334 1.038598 22 1 0 -2.929856 -2.713310 -0.681654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366772 0.000000 3 C 2.253021 2.399858 0.000000 4 C 1.449988 2.304914 1.364513 0.000000 5 H 2.153506 1.093687 3.276293 3.289664 0.000000 6 H 2.513021 2.314881 1.099718 2.177992 2.867953 7 H 2.264175 3.262321 2.191349 1.082165 4.273470 8 H 1.082444 2.175569 3.204153 2.248066 2.584265 9 C 3.568977 3.515765 1.463198 2.490490 4.407109 10 C 2.525164 1.494180 2.662913 2.875457 2.168909 11 O 4.388778 3.981071 2.410779 3.538840 4.739419 12 O 3.058158 2.433202 3.192419 3.152544 3.221566 13 O 4.156139 4.473665 2.286649 2.784913 5.457604 14 O 3.615245 2.345926 3.364088 3.971873 2.500454 15 C 5.532801 5.734338 3.641566 4.187217 6.712443 16 H 5.708954 5.811831 4.037921 4.463042 6.816416 17 H 6.071219 6.105742 3.969662 4.794628 6.991274 18 H 6.039364 6.444290 4.274181 4.615705 7.447989 19 C 4.885780 3.707341 4.332546 5.020526 3.931755 20 H 5.110830 4.094318 4.076773 4.931869 4.505586 21 H 5.124003 4.024189 4.862146 5.312847 4.309729 22 H 5.617939 4.337256 5.105053 5.875715 4.310292 6 7 8 9 10 6 H 0.000000 7 H 3.151247 0.000000 8 H 3.365184 2.803126 0.000000 9 C 2.140366 2.888081 4.571455 0.000000 10 C 2.800939 3.653898 3.472273 3.162772 0.000000 11 O 2.723052 4.011534 5.445207 1.209836 3.268364 12 O 3.664610 3.609615 3.964344 3.375504 1.212194 13 O 3.178624 2.663431 5.031102 1.367593 4.218765 14 O 3.125960 4.844961 4.517258 3.642562 1.374698 15 C 4.440861 3.954495 6.433224 2.391608 5.217968 16 H 4.898175 4.188892 6.644683 2.771357 5.065845 17 H 4.548287 4.753723 7.014722 2.601411 5.546883 18 H 5.117612 4.175916 6.831784 3.235102 6.078561 19 C 4.240516 5.746540 5.835634 4.140997 2.410234 20 H 4.084233 5.574865 6.142874 3.537339 2.791406 21 H 4.947710 5.914410 6.025267 4.675949 2.612961 22 H 4.811958 6.683525 6.508215 4.973285 3.245463 11 12 13 14 15 11 O 0.000000 12 O 3.480518 0.000000 13 O 2.273686 4.165092 0.000000 14 O 3.332645 2.262366 4.905416 0.000000 15 C 2.697040 4.983013 1.446147 5.755562 0.000000 16 H 2.863676 4.603529 2.075572 5.628932 1.094942 17 H 2.533087 5.461400 2.095082 5.836981 1.095603 18 H 3.729603 5.814377 1.998942 6.725468 1.094846 19 C 3.463669 2.689194 5.334609 1.457105 5.853020 20 H 2.649934 2.942529 4.676109 2.073309 5.005663 21 H 4.102549 2.456397 5.723865 2.107488 6.188137 22 H 4.214392 3.698924 6.234796 2.004019 6.740595 16 17 18 19 20 16 H 0.000000 17 H 1.802090 0.000000 18 H 1.815413 1.815319 0.000000 19 C 5.529948 5.833754 6.903718 0.000000 20 H 4.687810 4.884253 6.085730 1.098078 0.000000 21 H 5.696816 6.308829 7.206213 1.094514 1.809310 22 H 6.475704 6.599683 7.807451 1.093986 1.818110 21 22 21 H 0.000000 22 H 1.817668 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3056174 0.7432613 0.5458225 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.7994329706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000252 -0.000051 0.000276 Rot= 1.000000 -0.000002 -0.000032 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173159247382 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.12D-04 Max=6.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.34D-04 Max=1.94D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.18D-05 Max=4.10D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.87D-06 Max=5.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.42D-06 Max=8.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=2.54D-07 Max=1.97D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 26 RMS=4.09D-08 Max=4.68D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.82D-09 Max=7.36D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004624849 -0.001712936 -0.010863713 2 6 -0.023775408 0.011179377 0.015086429 3 6 0.010867296 -0.000881240 -0.001685251 4 6 -0.002237233 -0.009166240 -0.000178736 5 1 -0.003557757 0.001577915 0.003961519 6 1 -0.000721944 -0.001082946 0.000832883 7 1 -0.001300748 -0.001085859 0.001194706 8 1 0.001151520 0.000308608 -0.002723135 9 6 0.008797929 -0.000801646 -0.002645468 10 6 -0.004837395 0.002814337 -0.000885065 11 8 0.002235321 0.000929387 -0.000317292 12 8 0.002370069 0.000898582 -0.003885610 13 8 0.008200856 -0.002571308 0.001957787 14 8 0.001252544 0.001506067 -0.002237666 15 6 0.004078619 -0.002479684 0.002226213 16 1 0.000230787 -0.000175503 0.000158991 17 1 0.000328617 -0.000228555 0.000197231 18 1 0.000406616 -0.000342998 0.000250141 19 6 0.000925682 0.000999733 -0.000387895 20 1 0.000071210 0.000065469 0.000003758 21 1 0.000071014 0.000160824 -0.000033784 22 1 0.000067254 0.000088615 -0.000026044 ------------------------------------------------------------------- Cartesian Forces: Max 0.023775408 RMS 0.004891178 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 = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.002013241 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 = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 2.08142 # 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 -0.847371 2.454787 0.014801 2 6 0 -1.689707 1.428336 -0.298818 3 6 0 0.638503 0.942088 -0.757607 4 6 0 0.517260 1.968987 0.129117 5 1 0 -2.603393 1.587906 -0.878132 6 1 0 0.082985 0.883972 -1.705229 7 1 0 1.234065 2.261844 0.885363 8 1 0 -1.121635 3.502328 0.013635 9 6 0 1.404347 -0.273731 -0.485307 10 6 0 -1.635623 0.080400 0.344994 11 8 0 1.083677 -1.424022 -0.679696 12 8 0 -1.335030 -0.179675 1.490251 13 8 0 2.582555 0.099471 0.099183 14 8 0 -2.195499 -0.857902 -0.488541 15 6 0 3.480107 -0.969854 0.474995 16 1 0 3.085463 -1.462583 1.369650 17 1 0 3.583003 -1.685820 -0.347930 18 1 0 4.417733 -0.442023 0.677383 19 6 0 -2.216432 -2.232625 -0.005000 20 1 0 -1.202861 -2.640073 -0.116314 21 1 0 -2.545224 -2.268175 1.038343 22 1 0 -2.929343 -2.712675 -0.681849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364364 0.000000 3 C 2.256700 2.422290 0.000000 4 C 1.453027 2.312172 1.362168 0.000000 5 H 2.152307 1.093567 3.307793 3.301250 0.000000 6 H 2.508291 2.327394 1.099984 2.175012 2.897627 7 H 2.264394 3.262739 2.189932 1.082351 4.276704 8 H 1.082851 2.172965 3.201208 2.247321 2.579897 9 C 3.572835 3.536238 1.462491 2.488819 4.436438 10 C 2.523506 1.494774 2.670185 2.871980 2.169145 11 O 4.388215 3.996583 2.408885 3.533768 4.765036 12 O 3.058619 2.431514 3.194690 3.146491 3.215949 13 O 4.161613 4.491827 2.285482 2.785934 5.483123 14 O 3.611747 2.349192 3.368075 3.966342 2.510008 15 C 5.537779 5.751267 3.639992 4.187466 6.736620 16 H 5.713894 5.826101 4.036741 4.462091 6.835283 17 H 6.074901 6.123876 3.967848 4.794160 7.019252 18 H 6.045812 6.461582 4.272884 4.618144 7.472379 19 C 4.883293 3.710311 4.335421 5.014439 3.938091 20 H 5.108929 4.101497 4.078450 4.925696 4.518591 21 H 5.122179 4.022947 4.864909 5.306509 4.306463 22 H 5.614498 4.339514 5.108087 5.869812 4.317380 6 7 8 9 10 6 H 0.000000 7 H 3.151934 0.000000 8 H 3.355800 2.801435 0.000000 9 C 2.138804 2.887364 4.570356 0.000000 10 C 2.793341 3.644971 3.476144 3.171155 0.000000 11 O 2.716604 4.007199 5.441787 1.209870 3.272288 12 O 3.654203 3.595435 3.972792 3.378736 1.212275 13 O 3.181068 2.666901 5.030684 1.367144 4.225377 14 O 3.115437 4.835530 4.518515 3.646938 1.374282 15 C 4.441900 3.956890 6.433451 2.390721 5.224043 16 H 4.896537 4.187310 6.647466 2.771351 5.071427 17 H 4.549310 4.756320 7.012934 2.599887 5.552814 18 H 5.121049 4.182092 6.832501 3.234296 6.084943 19 C 4.229808 5.735759 5.838546 4.144635 2.410377 20 H 4.073934 5.565138 6.144312 3.540234 2.793038 21 H 4.936669 5.901484 6.031198 4.679575 2.612262 22 H 4.801801 6.673527 6.509821 4.976740 3.244901 11 12 13 14 15 11 O 0.000000 12 O 3.479542 0.000000 13 O 2.274713 4.166589 0.000000 14 O 3.333171 2.261861 4.908338 0.000000 15 C 2.698603 4.984041 1.445783 5.757902 0.000000 16 H 2.865040 4.604471 2.075335 5.630903 1.094959 17 H 2.534806 5.462091 2.094773 5.839205 1.095629 18 H 3.731209 5.815828 1.998852 6.728089 1.094856 19 C 3.464069 2.688355 5.336647 1.457434 5.854531 20 H 2.650365 2.941441 4.677704 2.073648 5.006942 21 H 4.102825 2.455733 5.725547 2.107736 6.189314 22 H 4.214850 3.698100 6.236922 2.004015 6.742163 16 17 18 19 20 16 H 0.000000 17 H 1.802072 0.000000 18 H 1.815412 1.815233 0.000000 19 C 5.531068 5.835242 6.905364 0.000000 20 H 4.688741 4.885565 6.087073 1.098057 0.000000 21 H 5.697664 6.309997 7.207489 1.094502 1.809276 22 H 6.476826 6.601257 7.809155 1.093990 1.818197 21 22 21 H 0.000000 22 H 1.817743 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3066619 0.7416599 0.5449901 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.6900878421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000229 -0.000044 0.000273 Rot= 1.000000 -0.000003 -0.000031 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175400213158 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.08D-04 Max=6.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.31D-04 Max=1.86D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.13D-05 Max=3.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.75D-06 Max=5.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.39D-06 Max=8.54D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=2.46D-07 Max=1.92D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 25 RMS=3.91D-08 Max=4.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.39D-09 Max=6.34D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004414544 -0.001590078 -0.010623045 2 6 -0.022873969 0.010737574 0.014940183 3 6 0.009765595 -0.001197719 -0.001780860 4 6 -0.002753509 -0.008707199 -0.000339820 5 1 -0.003376408 0.001552239 0.003909432 6 1 -0.000521844 -0.000960350 0.000674941 7 1 -0.001285838 -0.001025320 0.001092537 8 1 0.001088767 0.000256669 -0.002599070 9 6 0.008641857 -0.000803029 -0.002497863 10 6 -0.005388969 0.002991518 -0.000563603 11 8 0.002588063 0.000853045 -0.000379491 12 8 0.002447591 0.000821172 -0.003830504 13 8 0.008386971 -0.002645884 0.001886855 14 8 0.001174335 0.001674449 -0.002331601 15 6 0.004258828 -0.002638521 0.002319528 16 1 0.000238558 -0.000181366 0.000167060 17 1 0.000348530 -0.000244683 0.000209466 18 1 0.000417766 -0.000351315 0.000261991 19 6 0.001017354 0.001115167 -0.000447813 20 1 0.000082472 0.000084106 -0.000000451 21 1 0.000080243 0.000167872 -0.000038418 22 1 0.000078152 0.000091653 -0.000029455 ------------------------------------------------------------------- Cartesian Forces: Max 0.022873969 RMS 0.004760568 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 = 0.000000422 at pt 45 Maximum DWI gradient std dev = 0.001970255 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 = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 2.25487 # 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 -0.850013 2.453841 0.008397 2 6 0 -1.703383 1.434755 -0.289730 3 6 0 0.644162 0.941275 -0.758706 4 6 0 0.515436 1.963782 0.128837 5 1 0 -2.627745 1.599170 -0.850219 6 1 0 0.079737 0.877372 -1.700940 7 1 0 1.224853 2.254617 0.893053 8 1 0 -1.114032 3.504325 -0.004827 9 6 0 1.409572 -0.274217 -0.486782 10 6 0 -1.639066 0.082268 0.344745 11 8 0 1.084948 -1.423652 -0.679885 12 8 0 -1.333895 -0.179318 1.488515 13 8 0 2.586436 0.098241 0.100027 14 8 0 -2.194983 -0.857092 -0.489627 15 6 0 3.482759 -0.971512 0.476438 16 1 0 3.087223 -1.463922 1.370893 17 1 0 3.585607 -1.687657 -0.346364 18 1 0 4.420808 -0.444605 0.679329 19 6 0 -2.215782 -2.231905 -0.005294 20 1 0 -1.202217 -2.639383 -0.116337 21 1 0 -2.544605 -2.266931 1.038045 22 1 0 -2.928731 -2.711997 -0.682078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362225 0.000000 3 C 2.260280 2.444264 0.000000 4 C 1.455718 2.319100 1.360083 0.000000 5 H 2.151282 1.093446 3.338648 3.312262 0.000000 6 H 2.504302 2.341304 1.100210 2.172143 2.928340 7 H 2.264371 3.262777 2.188694 1.082535 4.279149 8 H 1.083235 2.170628 3.198251 2.246399 2.575971 9 C 3.576762 3.556670 1.461922 2.487389 4.465600 10 C 2.521922 1.495298 2.677429 2.868552 2.169427 11 O 4.387797 4.012169 2.406945 3.528893 4.790674 12 O 3.059153 2.429796 3.196630 3.140323 3.210412 13 O 4.167305 4.510069 2.284854 2.787492 5.508487 14 O 3.608220 2.352487 3.371539 3.960581 2.520026 15 C 5.543015 5.768292 3.638952 4.188291 6.760671 16 H 5.719011 5.840368 4.035928 4.461607 6.853957 17 H 6.078864 6.142156 3.966536 4.794244 7.047187 18 H 6.052494 6.478948 4.272196 4.621179 7.496574 19 C 4.880751 3.713200 4.337739 5.008127 3.944711 20 H 5.106911 4.108507 4.079566 4.919306 4.531671 21 H 5.120304 4.021582 4.867148 5.299948 4.303393 22 H 5.611035 4.341770 5.110561 5.863683 4.324931 6 7 8 9 10 6 H 0.000000 7 H 3.152284 0.000000 8 H 3.347054 2.799704 0.000000 9 C 2.137474 2.886705 4.569271 0.000000 10 C 2.787705 3.636175 3.479703 3.180049 0.000000 11 O 2.710667 4.002921 5.438399 1.209906 3.276876 12 O 3.645213 3.581313 3.980909 3.381924 1.212339 13 O 3.183405 2.670722 5.030494 1.366777 4.232612 14 O 3.106445 4.825953 4.519452 3.651379 1.373907 15 C 4.442961 3.959749 6.433912 2.390004 5.230763 16 H 4.895180 4.186201 6.650310 2.771438 5.077547 17 H 4.550316 4.759290 7.011415 2.598588 5.559449 18 H 5.124275 4.188747 6.833489 3.233634 6.091929 19 C 4.220453 5.724847 5.841078 4.148200 2.410503 20 H 4.064719 5.555247 6.145353 3.542976 2.794784 21 H 4.927053 5.888483 6.036681 4.683110 2.611399 22 H 4.792967 6.663374 6.511103 4.980139 3.244306 11 12 13 14 15 11 O 0.000000 12 O 3.478668 0.000000 13 O 2.275717 4.168205 0.000000 14 O 3.333937 2.261393 4.911448 0.000000 15 C 2.700187 4.985180 1.445494 5.760480 0.000000 16 H 2.866429 4.605467 2.075148 5.633070 1.094973 17 H 2.536579 5.462908 2.094526 5.841711 1.095648 18 H 3.732822 5.817367 1.998798 6.730921 1.094866 19 C 3.464558 2.687434 5.338723 1.457780 5.856110 20 H 2.650794 2.940206 4.679240 2.074004 5.008211 21 H 4.103177 2.454969 5.727259 2.108000 6.190528 22 H 4.215383 3.697221 6.239086 2.004020 6.743786 16 17 18 19 20 16 H 0.000000 17 H 1.802059 0.000000 18 H 1.815411 1.815154 0.000000 19 C 5.532228 5.836836 6.907059 0.000000 20 H 4.689654 4.886917 6.088394 1.098036 0.000000 21 H 5.698517 6.311232 7.208781 1.094490 1.809233 22 H 6.477969 6.602922 7.810904 1.093993 1.818292 21 22 21 H 0.000000 22 H 1.817817 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3076998 0.7399997 0.5441349 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.5745306065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000206 -0.000038 0.000268 Rot= 1.000000 -0.000004 -0.000030 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177567043602 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.49D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.04D-04 Max=6.53D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.28D-04 Max=1.79D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.08D-05 Max=3.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.62D-06 Max=5.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.36D-06 Max=8.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=2.38D-07 Max=1.87D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 24 RMS=3.77D-08 Max=3.68D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.06D-09 Max=5.48D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004250985 -0.001478804 -0.010296215 2 6 -0.021845308 0.010266045 0.014685464 3 6 0.008703384 -0.001476520 -0.001849361 4 6 -0.003215959 -0.008243467 -0.000537799 5 1 -0.003173433 0.001514969 0.003819920 6 1 -0.000349301 -0.000849552 0.000526138 7 1 -0.001264233 -0.000965901 0.000989938 8 1 0.001014453 0.000207390 -0.002461818 9 6 0.008418456 -0.000793284 -0.002318731 10 6 -0.005850823 0.003134034 -0.000245248 11 8 0.002947731 0.000764205 -0.000439063 12 8 0.002486256 0.000734366 -0.003732955 13 8 0.008500918 -0.002705355 0.001789395 14 8 0.001067587 0.001855876 -0.002393429 15 6 0.004397696 -0.002772660 0.002392084 16 1 0.000243774 -0.000185379 0.000173578 17 1 0.000365242 -0.000258780 0.000220014 18 1 0.000424813 -0.000356332 0.000271635 19 6 0.001106235 0.001236542 -0.000511166 20 1 0.000094250 0.000105064 -0.000005766 21 1 0.000089524 0.000173318 -0.000043295 22 1 0.000089721 0.000094225 -0.000033319 ------------------------------------------------------------------- Cartesian Forces: Max 0.021845308 RMS 0.004612247 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 = 0.000000328 at pt 33 Maximum DWI gradient std dev = 0.001954898 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 = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 2.42832 # 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 -0.852666 2.452929 0.001977 2 6 0 -1.716909 1.441115 -0.280481 3 6 0 0.649382 0.940263 -0.759889 4 6 0 0.513265 1.958671 0.128414 5 1 0 -2.651465 1.610554 -0.822012 6 1 0 0.077584 0.871302 -1.697531 7 1 0 1.215460 2.247549 0.900267 8 1 0 -1.106721 3.506027 -0.022938 9 6 0 1.414842 -0.274713 -0.488192 10 6 0 -1.642906 0.084290 0.344686 11 8 0 1.086441 -1.423313 -0.680108 12 8 0 -1.332707 -0.178990 1.486768 13 8 0 2.590506 0.096939 0.100854 14 8 0 -2.194505 -0.856161 -0.490777 15 6 0 3.485590 -0.973311 0.477978 16 1 0 3.089081 -1.465336 1.372228 17 1 0 3.588427 -1.689663 -0.344663 18 1 0 4.424040 -0.447313 0.681416 19 6 0 -2.215051 -2.231078 -0.005640 20 1 0 -1.201457 -2.638500 -0.116405 21 1 0 -2.543892 -2.265603 1.037698 22 1 0 -2.928005 -2.711275 -0.682346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360319 0.000000 3 C 2.263790 2.465769 0.000000 4 C 1.458096 2.325668 1.358220 0.000000 5 H 2.150403 1.093326 3.368789 3.322651 0.000000 6 H 2.501047 2.356464 1.100401 2.169392 2.959854 7 H 2.264122 3.262405 2.187592 1.082722 4.280785 8 H 1.083596 2.168529 3.195331 2.245345 2.572464 9 C 3.580766 3.577019 1.461476 2.486171 4.494498 10 C 2.520394 1.495755 2.684653 2.865161 2.169760 11 O 4.387554 4.027830 2.404969 3.524210 4.816266 12 O 3.059746 2.428069 3.198261 3.134060 3.205005 13 O 4.173236 4.528360 2.284740 2.789576 5.533622 14 O 3.604638 2.355801 3.374501 3.954579 2.530456 15 C 5.548528 5.785387 3.638427 4.189681 6.784524 16 H 5.724313 5.854608 4.035463 4.461583 6.872383 17 H 6.083135 6.160558 3.965716 4.794868 7.074994 18 H 6.059428 6.496357 4.272092 4.624795 7.520497 19 C 4.878122 3.716003 4.339501 5.001567 3.951589 20 H 5.104735 4.115321 4.080101 4.912655 4.544762 21 H 5.118351 4.020106 4.868870 5.293156 4.300544 22 H 5.607525 4.344029 5.112479 5.857309 4.332918 6 7 8 9 10 6 H 0.000000 7 H 3.152360 0.000000 8 H 3.338955 2.797963 0.000000 9 C 2.136377 2.886066 4.568231 0.000000 10 C 2.783905 3.627481 3.482948 3.189418 0.000000 11 O 2.705217 3.998683 5.435092 1.209943 3.282134 12 O 3.637554 3.567244 3.988688 3.385063 1.212390 13 O 3.185687 2.674872 5.030576 1.366487 4.240447 14 O 3.098834 4.816210 4.520047 3.655882 1.373575 15 C 4.444090 3.963049 6.434649 2.389460 5.238105 16 H 4.894120 4.185537 6.653247 2.771611 5.084179 17 H 4.551352 4.762611 7.010215 2.597529 5.566772 18 H 5.127359 4.195851 6.834788 3.233118 6.099493 19 C 4.212295 5.713771 5.843207 4.151667 2.410603 20 H 4.056429 5.545141 6.145968 3.545523 2.796616 21 H 4.918718 5.875386 6.041699 4.686529 2.610371 22 H 4.785293 6.653037 6.512045 4.983458 3.243680 11 12 13 14 15 11 O 0.000000 12 O 3.477926 0.000000 13 O 2.276682 4.169951 0.000000 14 O 3.334983 2.260960 4.914749 0.000000 15 C 2.701773 4.986440 1.445279 5.763305 0.000000 16 H 2.867825 4.606518 2.075012 5.635438 1.094985 17 H 2.538385 5.463865 2.094344 5.844516 1.095661 18 H 3.734420 5.818997 1.998777 6.733969 1.094875 19 C 3.465146 2.686425 5.340822 1.458142 5.857744 20 H 2.651210 2.938805 4.680685 2.074375 5.009446 21 H 4.103611 2.454096 5.728990 2.108277 6.191765 22 H 4.215997 3.696282 6.241269 2.004038 6.745448 16 17 18 19 20 16 H 0.000000 17 H 1.802050 0.000000 18 H 1.815409 1.815082 0.000000 19 C 5.533416 5.838528 6.908791 0.000000 20 H 4.690528 4.888289 6.089666 1.098014 0.000000 21 H 5.699362 6.312524 7.210076 1.094478 1.809181 22 H 6.479118 6.604665 7.812679 1.093995 1.818394 21 22 21 H 0.000000 22 H 1.817888 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087390 0.7382812 0.5432591 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.4533182279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000185 -0.000033 0.000263 Rot= 1.000000 -0.000005 -0.000028 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.179652838946 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.43D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.00D-04 Max=6.39D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.26D-04 Max=1.72D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.03D-05 Max=3.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.49D-06 Max=5.18D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.33D-06 Max=8.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 52 RMS=2.32D-07 Max=1.82D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 25 RMS=3.64D-08 Max=3.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.81D-09 Max=4.77D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004132145 -0.001378614 -0.009899625 2 6 -0.020737004 0.009776216 0.014339366 3 6 0.007705521 -0.001717276 -0.001896887 4 6 -0.003619675 -0.007785893 -0.000760162 5 1 -0.002958102 0.001467976 0.003699414 6 1 -0.000204796 -0.000753363 0.000390991 7 1 -0.001237415 -0.000908729 0.000889481 8 1 0.000932250 0.000161898 -0.002316772 9 6 0.008145243 -0.000775844 -0.002116802 10 6 -0.006217011 0.003241254 0.000062366 11 8 0.003307795 0.000663956 -0.000494458 12 8 0.002485915 0.000641755 -0.003599686 13 8 0.008549043 -0.002749463 0.001670671 14 8 0.000934456 0.002048844 -0.002421530 15 6 0.004494566 -0.002880477 0.002443710 16 1 0.000246446 -0.000187589 0.000178491 17 1 0.000378535 -0.000270653 0.000228734 18 1 0.000427932 -0.000358245 0.000279013 19 6 0.001191560 0.001362620 -0.000577920 20 1 0.000106374 0.000128005 -0.000012195 21 1 0.000098702 0.000177107 -0.000048430 22 1 0.000101810 0.000096513 -0.000037768 ------------------------------------------------------------------- Cartesian Forces: Max 0.020737004 RMS 0.004452229 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 = 0.000000254 at pt 33 Maximum DWI gradient std dev = 0.001957348 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 = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 2.60177 # 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 -0.855363 2.452044 -0.004436 2 6 0 -1.730263 1.447414 -0.271093 3 6 0 0.654188 0.939060 -0.761151 4 6 0 0.510752 1.953643 0.127821 5 1 0 -2.674481 1.622021 -0.793644 6 1 0 0.076392 0.865674 -1.694958 7 1 0 1.205889 2.240620 0.907005 8 1 0 -1.099760 3.507445 -0.040661 9 6 0 1.420143 -0.275217 -0.489524 10 6 0 -1.647121 0.086458 0.344823 11 8 0 1.088175 -1.423012 -0.680367 12 8 0 -1.331477 -0.178695 1.485021 13 8 0 2.594760 0.095563 0.101652 14 8 0 -2.194078 -0.855091 -0.491982 15 6 0 3.488591 -0.975250 0.479610 16 1 0 3.091030 -1.466821 1.373653 17 1 0 3.591457 -1.691840 -0.342829 18 1 0 4.427421 -0.450140 0.683642 19 6 0 -2.214233 -2.230131 -0.006047 20 1 0 -1.200567 -2.637391 -0.116531 21 1 0 -2.543077 -2.264195 1.037294 22 1 0 -2.927152 -2.710504 -0.682664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358616 0.000000 3 C 2.267263 2.486802 0.000000 4 C 1.460194 2.331855 1.356548 0.000000 5 H 2.149646 1.093204 3.398165 3.332383 0.000000 6 H 2.498520 2.372722 1.100559 2.166764 2.991943 7 H 2.263667 3.261607 2.186591 1.082913 4.281605 8 H 1.083934 2.166647 3.192498 2.244201 2.569349 9 C 3.584856 3.597252 1.461142 2.485140 4.523046 10 C 2.518901 1.496151 2.691863 2.861798 2.170145 11 O 4.387514 4.043568 2.402967 3.519713 4.841760 12 O 3.060385 2.426355 3.199613 3.127725 3.199774 13 O 4.179426 4.546675 2.285111 2.792173 5.558464 14 O 3.600973 2.359120 3.376988 3.948322 2.541234 15 C 5.554330 5.802525 3.638394 4.191622 6.808116 16 H 5.729804 5.868800 4.035325 4.462006 6.890517 17 H 6.087733 6.179058 3.965372 4.796019 7.102597 18 H 6.066624 6.513777 4.272539 4.628974 7.544086 19 C 4.875376 3.718711 4.340713 4.994740 3.958687 20 H 5.102361 4.121905 4.080031 4.905702 4.557795 21 H 5.116297 4.018530 4.870087 5.286130 4.297938 22 H 5.603946 4.346288 5.113850 5.850669 4.341305 6 7 8 9 10 6 H 0.000000 7 H 3.152214 0.000000 8 H 3.331514 2.796236 0.000000 9 C 2.135502 2.885418 4.567267 0.000000 10 C 2.781794 3.618858 3.485880 3.199226 0.000000 11 O 2.700219 3.994472 5.431914 1.209982 3.288063 12 O 3.631124 3.553227 3.996127 3.388150 1.212431 13 O 3.187954 2.679333 5.030971 1.366269 4.248854 14 O 3.092445 4.806285 4.520281 3.660445 1.373287 15 C 4.445318 3.966764 6.435698 2.389089 5.246039 16 H 4.893357 4.185288 6.656300 2.771861 5.091290 17 H 4.552451 4.766263 7.009379 2.596718 5.574756 18 H 5.130356 4.203373 6.836434 3.232745 6.107601 19 C 4.205162 5.702501 5.844914 4.155012 2.410665 20 H 4.048891 5.534768 6.146131 3.547832 2.798501 21 H 4.911506 5.862174 6.046237 4.689810 2.609181 22 H 4.778604 6.642493 6.512635 4.986672 3.243024 11 12 13 14 15 11 O 0.000000 12 O 3.477348 0.000000 13 O 2.277591 4.171842 0.000000 14 O 3.336347 2.260560 4.918243 0.000000 15 C 2.703337 4.987826 1.445140 5.766382 0.000000 16 H 2.869206 4.607628 2.074926 5.638011 1.094993 17 H 2.540201 5.464972 2.094225 5.847633 1.095667 18 H 3.735982 5.820721 1.998788 6.737234 1.094884 19 C 3.465841 2.685317 5.342926 1.458517 5.859419 20 H 2.651598 2.937225 4.682003 2.074758 5.010619 21 H 4.104137 2.453109 5.730729 2.108568 6.193013 22 H 4.216692 3.695279 6.243450 2.004074 6.747129 16 17 18 19 20 16 H 0.000000 17 H 1.802046 0.000000 18 H 1.815406 1.815019 0.000000 19 C 5.534621 5.840310 6.910543 0.000000 20 H 4.691342 4.889660 6.090862 1.097992 0.000000 21 H 5.700184 6.313861 7.211360 1.094467 1.809121 22 H 6.480254 6.606468 7.814459 1.093994 1.818501 21 22 21 H 0.000000 22 H 1.817955 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3097879 0.7365051 0.5423646 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.3270353098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000165 -0.000029 0.000257 Rot= 1.000000 -0.000006 -0.000027 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.181653307317 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.37D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.96D-04 Max=6.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.23D-04 Max=1.66D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.97D-05 Max=3.21D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.37D-06 Max=5.11D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.31D-06 Max=8.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=2.26D-07 Max=1.78D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 22 RMS=3.54D-08 Max=3.14D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.62D-09 Max=4.19D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004052042 -0.001288825 -0.009448572 2 6 -0.019587019 0.009275985 0.013916966 3 6 0.006785814 -0.001921432 -0.001928121 4 6 -0.003963125 -0.007341201 -0.000994975 5 1 -0.002738043 0.001412896 0.003554083 6 1 -0.000086898 -0.000672671 0.000271900 7 1 -0.001206414 -0.000854194 0.000792789 8 1 0.000845438 0.000120807 -0.002168021 9 6 0.007837547 -0.000753873 -0.001900707 10 6 -0.006486204 0.003313988 0.000353465 11 8 0.003662032 0.000553135 -0.000544315 12 8 0.002447817 0.000546612 -0.003436825 13 8 0.008538145 -0.002777516 0.001536073 14 8 0.000777410 0.002250941 -0.002415393 15 6 0.004550038 -0.002961233 0.002474728 16 1 0.000246638 -0.000188082 0.000181779 17 1 0.000388291 -0.000280180 0.000235537 18 1 0.000427391 -0.000357338 0.000284123 19 6 0.001272639 0.001491780 -0.000648042 20 1 0.000118667 0.000152523 -0.000019712 21 1 0.000107624 0.000179195 -0.000053840 22 1 0.000114253 0.000098684 -0.000042920 ------------------------------------------------------------------- Cartesian Forces: Max 0.019587019 RMS 0.004284993 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 = 0.000000197 at pt 19 Maximum DWI gradient std dev = 0.001969542 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 = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 2.77522 # 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 -0.858137 2.451180 -0.010815 2 6 0 -1.743427 1.453651 -0.261591 3 6 0 0.658603 0.937670 -0.762490 4 6 0 0.507906 1.948689 0.127038 5 1 0 -2.696739 1.633531 -0.765246 6 1 0 0.076030 0.860393 -1.693162 7 1 0 1.196145 2.233812 0.913268 8 1 0 -1.093200 3.508593 -0.057966 9 6 0 1.425466 -0.275729 -0.490765 10 6 0 -1.651683 0.088765 0.345160 11 8 0 1.090171 -1.422756 -0.680662 12 8 0 -1.330220 -0.178437 1.483285 13 8 0 2.599188 0.094114 0.102413 14 8 0 -2.193719 -0.853865 -0.493229 15 6 0 3.491755 -0.977325 0.481332 16 1 0 3.093059 -1.468372 1.375164 17 1 0 3.594693 -1.694185 -0.340862 18 1 0 4.430939 -0.453079 0.686002 19 6 0 -2.213324 -2.229050 -0.006522 20 1 0 -1.199536 -2.636024 -0.116729 21 1 0 -2.542153 -2.262713 1.036825 22 1 0 -2.926155 -2.709680 -0.683043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357089 0.000000 3 C 2.270733 2.507365 0.000000 4 C 1.462045 2.337647 1.355038 0.000000 5 H 2.148993 1.093082 3.426740 3.341443 0.000000 6 H 2.496711 2.389932 1.100688 2.164262 3.024404 7 H 2.263019 3.260373 2.185658 1.083110 4.281622 8 H 1.084251 2.164959 3.189798 2.243004 2.566600 9 C 3.589043 3.617341 1.460908 2.484277 4.551174 10 C 2.517427 1.496488 2.699064 2.858447 2.170586 11 O 4.387708 4.059386 2.400950 3.515402 4.867108 12 O 3.061059 2.424674 3.200721 3.121342 3.194760 13 O 4.185891 4.564991 2.285939 2.795266 5.582963 14 O 3.597197 2.362425 3.379030 3.941804 2.552286 15 C 5.560433 5.819683 3.638825 4.194095 6.831397 16 H 5.735484 5.882923 4.035490 4.462862 6.908322 17 H 6.092674 6.197635 3.965483 4.797678 7.129930 18 H 6.074092 6.531182 4.273503 4.633693 7.567288 19 C 4.872484 3.721310 4.341378 4.987627 3.965966 20 H 5.099747 4.128225 4.079335 4.898405 4.570700 21 H 5.114122 4.016865 4.870813 5.278870 4.295588 22 H 5.600274 4.348539 5.114681 5.843749 4.350043 6 7 8 9 10 6 H 0.000000 7 H 3.151891 0.000000 8 H 3.324745 2.794541 0.000000 9 C 2.134832 2.884735 4.566408 0.000000 10 C 2.781215 3.610277 3.488501 3.209435 0.000000 11 O 2.695627 3.990281 5.428910 1.210023 3.294658 12 O 3.625813 3.539263 4.003227 3.391187 1.212462 13 O 3.190235 2.684087 5.031711 1.366114 4.257800 14 O 3.087115 4.796162 4.520137 3.665072 1.373045 15 C 4.446662 3.970868 6.437089 2.388883 5.254526 16 H 4.892876 4.185427 6.659490 2.772175 5.098839 17 H 4.553632 4.770224 7.008942 2.596157 5.583368 18 H 5.133309 4.211285 6.838453 3.232507 6.116212 19 C 4.198875 5.691013 5.846184 4.158214 2.410681 20 H 4.041923 5.524083 6.145818 3.549863 2.800402 21 H 4.905252 5.848835 6.050290 4.692934 2.607831 22 H 4.772722 6.631718 6.512861 4.989759 3.242341 11 12 13 14 15 11 O 0.000000 12 O 3.476966 0.000000 13 O 2.278428 4.173888 0.000000 14 O 3.338069 2.260187 4.921933 0.000000 15 C 2.704856 4.989347 1.445073 5.769717 0.000000 16 H 2.870551 4.608798 2.074889 5.640792 1.094999 17 H 2.542000 5.466239 2.094167 5.851074 1.095668 18 H 3.737482 5.822546 1.998826 6.740720 1.094892 19 C 3.466649 2.684103 5.345019 1.458904 5.861121 20 H 2.651942 2.935449 4.683160 2.075149 5.011704 21 H 4.104761 2.452002 5.732464 2.108868 6.194259 22 H 4.217470 3.694209 6.245608 2.004130 6.748807 16 17 18 19 20 16 H 0.000000 17 H 1.802047 0.000000 18 H 1.815402 1.814966 0.000000 19 C 5.535827 5.842167 6.912299 0.000000 20 H 4.692071 4.891004 6.091951 1.097971 0.000000 21 H 5.700970 6.315229 7.212618 1.094456 1.809052 22 H 6.481358 6.608311 7.816224 1.093990 1.818612 21 22 21 H 0.000000 22 H 1.818016 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3108553 0.7346722 0.5414533 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.1962756946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000146 -0.000027 0.000251 Rot= 1.000000 -0.000006 -0.000025 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.183566120315 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.32D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.93D-04 Max=6.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.21D-04 Max=1.60D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.92D-05 Max=2.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.25D-06 Max=5.04D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.28D-06 Max=8.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 51 RMS=2.21D-07 Max=1.74D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=3.45D-08 Max=3.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.46D-09 Max=3.77D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004002653 -0.001208868 -0.008957267 2 6 -0.018424814 0.008771014 0.013431756 3 6 0.005950016 -0.002091526 -0.001946201 4 6 -0.004247004 -0.006913405 -0.001231641 5 1 -0.002519322 0.001351218 0.003389728 6 1 0.000006926 -0.000606969 0.000169641 7 1 -0.001171911 -0.000802251 0.000700830 8 1 0.000756837 0.000084359 -0.002018624 9 6 0.007508233 -0.000730142 -0.001678661 10 6 -0.006660844 0.003354152 0.000623891 11 8 0.004004775 0.000432682 -0.000587480 12 8 0.002374386 0.000451898 -0.003249829 13 8 0.008475114 -0.002788573 0.001390829 14 8 0.000599145 0.002459020 -0.002375616 15 6 0.004565811 -0.003015004 0.002485911 16 1 0.000244473 -0.000186976 0.000183461 17 1 0.000394484 -0.000287303 0.000240383 18 1 0.000423534 -0.000353950 0.000287024 19 6 0.001348844 0.001622052 -0.000721453 20 1 0.000130941 0.000178166 -0.000028267 21 1 0.000116153 0.000179537 -0.000059537 22 1 0.000126878 0.000100867 -0.000048876 ------------------------------------------------------------------- Cartesian Forces: Max 0.018424814 RMS 0.004113886 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 = 0.000000155 at pt 28 Maximum DWI gradient std dev = 0.001985419 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 = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 2.94867 # 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 -0.861016 2.450331 -0.017135 2 6 0 -1.756389 1.459820 -0.252002 3 6 0 0.662654 0.936100 -0.763905 4 6 0 0.504735 1.943800 0.126048 5 1 0 -2.718203 1.645043 -0.736940 6 1 0 0.076381 0.855366 -1.692079 7 1 0 1.186235 2.227112 0.919057 8 1 0 -1.087080 3.509485 -0.074825 9 6 0 1.430803 -0.276249 -0.491905 10 6 0 -1.656562 0.091203 0.345700 11 8 0 1.092447 -1.422557 -0.680993 12 8 0 -1.328951 -0.178217 1.481574 13 8 0 2.603785 0.092594 0.103131 14 8 0 -2.193446 -0.852466 -0.494507 15 6 0 3.495071 -0.979529 0.483138 16 1 0 3.095159 -1.469982 1.376756 17 1 0 3.598124 -1.696696 -0.338766 18 1 0 4.434581 -0.456121 0.688493 19 6 0 -2.212316 -2.227822 -0.007074 20 1 0 -1.198348 -2.634366 -0.117016 21 1 0 -2.541112 -2.261163 1.036283 22 1 0 -2.925001 -2.708797 -0.683495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355716 0.000000 3 C 2.274232 2.527468 0.000000 4 C 1.463678 2.343041 1.353667 0.000000 5 H 2.148429 1.092959 3.454493 3.349826 0.000000 6 H 2.495610 2.407952 1.100791 2.161889 3.057054 7 H 2.262193 3.258704 2.184768 1.083315 4.280860 8 H 1.084547 2.163445 3.187274 2.241785 2.564196 9 C 3.593338 3.637263 1.460762 2.483563 4.578827 10 C 2.515954 1.496772 2.706258 2.855095 2.171085 11 O 4.388164 4.075291 2.398928 3.511279 4.892275 12 O 3.061756 2.423046 3.201619 3.114934 3.190000 13 O 4.192641 4.583290 2.287191 2.798839 5.607083 14 O 3.593288 2.365691 3.380658 3.935019 2.563532 15 C 5.566840 5.836839 3.639689 4.197079 6.854323 16 H 5.741351 5.896958 4.035931 4.464132 6.925768 17 H 6.097967 6.216263 3.966023 4.799824 7.156937 18 H 6.081836 6.548547 4.274947 4.638928 7.590064 19 C 4.869417 3.723783 4.341503 4.980213 3.973375 20 H 5.096853 4.134246 4.077992 4.890724 4.583406 21 H 5.111808 4.015119 4.871066 5.271378 4.293499 22 H 5.596487 4.350771 5.114978 5.836532 4.359076 6 7 8 9 10 6 H 0.000000 7 H 3.151428 0.000000 8 H 3.318660 2.792892 0.000000 9 C 2.134345 2.883998 4.565685 0.000000 10 C 2.782010 3.601713 3.490817 3.220004 0.000000 11 O 2.691397 3.986106 5.426124 1.210066 3.301911 12 O 3.621508 3.525364 4.009990 3.394182 1.212487 13 O 3.192550 2.689118 5.032823 1.366016 4.267247 14 O 3.082690 4.785834 4.519601 3.669770 1.372845 15 C 4.448129 3.975336 6.438842 2.388831 5.263523 16 H 4.892649 4.185927 6.662830 2.772539 5.106782 17 H 4.554904 4.774474 7.008932 2.595843 5.592566 18 H 5.136247 4.219556 6.840865 3.232394 6.125282 19 C 4.193259 5.679288 5.847002 4.161252 2.410641 20 H 4.035342 5.513044 6.145003 3.551576 2.802283 21 H 4.899794 5.835364 6.053854 4.695886 2.606331 22 H 4.767472 6.620697 6.512715 4.992697 3.241632 11 12 13 14 15 11 O 0.000000 12 O 3.476815 0.000000 13 O 2.279183 4.176105 0.000000 14 O 3.340190 2.259836 4.925823 0.000000 15 C 2.706303 4.991008 1.445075 5.773314 0.000000 16 H 2.871835 4.610032 2.074901 5.643783 1.095001 17 H 2.543755 5.467676 2.094168 5.854849 1.095662 18 H 3.738897 5.824475 1.998887 6.744428 1.094900 19 C 3.467575 2.682776 5.347084 1.459298 5.862833 20 H 2.652224 2.933464 4.684121 2.075545 5.012669 21 H 4.105490 2.450772 5.734188 2.109175 6.195487 22 H 4.218330 3.693065 6.247723 2.004209 6.750461 16 17 18 19 20 16 H 0.000000 17 H 1.802052 0.000000 18 H 1.815399 1.814924 0.000000 19 C 5.537021 5.844085 6.914042 0.000000 20 H 4.692690 4.892294 6.092904 1.097951 0.000000 21 H 5.701704 6.316613 7.213835 1.094446 1.808975 22 H 6.482408 6.610169 7.817950 1.093984 1.818727 21 22 21 H 0.000000 22 H 1.818072 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3119506 0.7327831 0.5405272 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.0616265730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000128 -0.000024 0.000243 Rot= 1.000000 -0.000007 -0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.185390443422 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.27D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.90D-04 Max=6.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.19D-04 Max=1.55D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.87D-05 Max=2.78D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.13D-06 Max=4.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.26D-06 Max=8.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=2.16D-07 Max=1.71D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 18 RMS=3.37D-08 Max=3.07D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.32D-09 Max=3.69D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003975247 -0.001138342 -0.008438772 2 6 -0.017272604 0.008265629 0.012895977 3 6 0.005198322 -0.002230689 -0.001952918 4 6 -0.004473281 -0.006504807 -0.001461245 5 1 -0.002306577 0.001284335 0.003211687 6 1 0.000079706 -0.000554850 0.000083850 7 1 -0.001134440 -0.000752646 0.000614103 8 1 0.000668794 0.000052536 -0.001870863 9 6 0.007167725 -0.000706797 -0.001458123 10 6 -0.006746335 0.003364401 0.000870894 11 8 0.004331035 0.000303751 -0.000623047 12 8 0.002268961 0.000360274 -0.003043544 13 8 0.008366625 -0.002781690 0.001239772 14 8 0.000402533 0.002669396 -0.002303812 15 6 0.004544477 -0.003042504 0.002478391 16 1 0.000240113 -0.000184407 0.000183585 17 1 0.000397172 -0.000292019 0.000243280 18 1 0.000416756 -0.000348448 0.000287820 19 6 0.001419582 0.001751172 -0.000798012 20 1 0.000143014 0.000204454 -0.000037783 21 1 0.000124158 0.000178101 -0.000065533 22 1 0.000139511 0.000103151 -0.000055708 ------------------------------------------------------------------- Cartesian Forces: Max 0.017272604 RMS 0.003941436 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 = 0.000000122 at pt 28 Maximum DWI gradient std dev = 0.002000804 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 = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 3.12212 # 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 -0.864025 2.449491 -0.023373 2 6 0 -1.769140 1.465916 -0.242351 3 6 0 0.666366 0.934353 -0.765395 4 6 0 0.501251 1.938969 0.124839 5 1 0 -2.738854 1.656512 -0.708843 6 1 0 0.077335 0.850504 -1.691642 7 1 0 1.176169 2.220513 0.924372 8 1 0 -1.081435 3.510137 -0.091210 9 6 0 1.436150 -0.276779 -0.492936 10 6 0 -1.661722 0.093763 0.346446 11 8 0 1.095020 -1.422423 -0.681359 12 8 0 -1.327686 -0.178037 1.479899 13 8 0 2.608542 0.091005 0.103797 14 8 0 -2.193276 -0.850875 -0.495800 15 6 0 3.498525 -0.981857 0.485024 16 1 0 3.097316 -1.471645 1.378425 17 1 0 3.601738 -1.699366 -0.336547 18 1 0 4.438335 -0.459260 0.691109 19 6 0 -2.211206 -2.226434 -0.007715 20 1 0 -1.196992 -2.632383 -0.117407 21 1 0 -2.539948 -2.259556 1.035658 22 1 0 -2.923674 -2.707847 -0.684037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354477 0.000000 3 C 2.277792 2.547121 0.000000 4 C 1.465120 2.348039 1.352417 0.000000 5 H 2.147946 1.092834 3.481414 3.357542 0.000000 6 H 2.495204 2.426654 1.100874 2.159644 3.089736 7 H 2.261204 3.256610 2.183900 1.083529 4.279357 8 H 1.084822 2.162088 3.184964 2.240567 2.562115 9 C 3.597755 3.657002 1.460698 2.482986 4.605962 10 C 2.514466 1.497005 2.713444 2.851727 2.171643 11 O 4.388908 4.091288 2.396914 3.507345 4.917233 12 O 3.062468 2.421488 3.202342 3.108523 3.185523 13 O 4.199684 4.601554 2.288837 2.802871 5.630794 14 O 3.589222 2.368891 3.381903 3.927963 2.574885 15 C 5.573550 5.853970 3.640952 4.200549 6.876861 16 H 5.747396 5.910886 4.036620 4.465794 6.942833 17 H 6.103616 6.234919 3.966963 4.802435 7.183567 18 H 6.089855 6.565851 4.276834 4.644652 7.612385 19 C 4.866151 3.726114 4.341092 4.972482 3.980862 20 H 5.093639 4.139930 4.075978 4.882620 4.595842 21 H 5.109344 4.013302 4.870862 5.263658 4.291671 22 H 5.592564 4.352968 5.114746 5.829004 4.368341 6 7 8 9 10 6 H 0.000000 7 H 3.150855 0.000000 8 H 3.313273 2.791293 0.000000 9 C 2.134019 2.883196 4.565123 0.000000 10 C 2.784023 3.593145 3.492833 3.230894 0.000000 11 O 2.687480 3.981951 5.423594 1.210113 3.309808 12 O 3.618101 3.511544 4.016422 3.397148 1.212506 13 O 3.194910 2.694408 5.034324 1.365965 4.277153 14 O 3.079026 4.775298 4.518662 3.674551 1.372687 15 C 4.449715 3.980143 6.440970 2.388919 5.272980 16 H 4.892644 4.186765 6.666329 2.772935 5.115068 17 H 4.556263 4.778991 7.009367 2.595763 5.602304 18 H 5.139193 4.228158 6.843683 3.232395 6.134763 19 C 4.188148 5.667313 5.847359 4.164109 2.410535 20 H 4.028974 5.501618 6.143663 3.552932 2.804106 21 H 4.894978 5.821763 6.056934 4.698655 2.604689 22 H 4.762687 6.609419 6.512190 4.995465 3.240901 11 12 13 14 15 11 O 0.000000 12 O 3.476928 0.000000 13 O 2.279843 4.178508 0.000000 14 O 3.342751 2.259501 4.929919 0.000000 15 C 2.707653 4.992816 1.445143 5.777176 0.000000 16 H 2.873033 4.611329 2.074958 5.646984 1.095001 17 H 2.545433 5.469290 2.094223 5.858966 1.095651 18 H 3.740201 5.826514 1.998967 6.748361 1.094907 19 C 3.468625 2.681330 5.349105 1.459696 5.864537 20 H 2.652426 2.931260 4.684854 2.075942 5.013486 21 H 4.106328 2.449418 5.735891 2.109486 6.196682 22 H 4.219268 3.691847 6.249773 2.004310 6.752065 16 17 18 19 20 16 H 0.000000 17 H 1.802061 0.000000 18 H 1.815395 1.814892 0.000000 19 C 5.538185 5.846046 6.915754 0.000000 20 H 4.693176 4.893501 6.093691 1.097934 0.000000 21 H 5.702371 6.317995 7.214999 1.094438 1.808892 22 H 6.483383 6.612018 7.819612 1.093975 1.818844 21 22 21 H 0.000000 22 H 1.818120 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3130829 0.7308383 0.5395879 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.9236605228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000111 -0.000023 0.000235 Rot= 1.000000 -0.000007 -0.000021 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.187126593830 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.26D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.21D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.87D-04 Max=5.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.18D-04 Max=1.50D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.82D-05 Max=2.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.02D-06 Max=4.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.23D-06 Max=8.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=2.11D-07 Max=1.67D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 16 RMS=3.29D-08 Max=3.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.20D-09 Max=3.61D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003961248 -0.001076924 -0.007904965 2 6 -0.016146656 0.007763413 0.012320879 3 6 0.004527359 -0.002342319 -0.001949120 4 6 -0.004644735 -0.006116625 -0.001676671 5 1 -0.002103194 0.001213575 0.003024769 6 1 0.000134572 -0.000514420 0.000013456 7 1 -0.001094340 -0.000705068 0.000532881 8 1 0.000583206 0.000025140 -0.001726447 9 6 0.006824190 -0.000685272 -0.001245512 10 6 -0.006750336 0.003347804 0.001092875 11 8 0.004636552 0.000167737 -0.000650402 12 8 0.002135564 0.000274094 -0.002822230 13 8 0.008218932 -0.002756120 0.001087188 14 8 0.000190598 0.002878030 -0.002202486 15 6 0.004489285 -0.003044936 0.002453576 16 1 0.000233763 -0.000180523 0.000182224 17 1 0.000396492 -0.000294373 0.000244277 18 1 0.000407473 -0.000341208 0.000286654 19 6 0.001484309 0.001876656 -0.000877491 20 1 0.000154706 0.000230900 -0.000048164 21 1 0.000131528 0.000174865 -0.000071830 22 1 0.000151980 0.000105574 -0.000063458 ------------------------------------------------------------------- Cartesian Forces: Max 0.016146656 RMS 0.003769587 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 = 0.000000095 at pt 28 Maximum DWI gradient std dev = 0.002012756 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 = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 3.29557 # 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 -0.867181 2.448655 -0.029508 2 6 0 -1.781675 1.471929 -0.232668 3 6 0 0.669765 0.932433 -0.766957 4 6 0 0.497466 1.934189 0.123401 5 1 0 -2.758688 1.667893 -0.681060 6 1 0 0.078798 0.845727 -1.691783 7 1 0 1.165963 2.214011 0.929212 8 1 0 -1.076288 3.510563 -0.107099 9 6 0 1.441503 -0.277320 -0.493857 10 6 0 -1.667129 0.096437 0.347399 11 8 0 1.097905 -1.422365 -0.681758 12 8 0 -1.326441 -0.177898 1.478273 13 8 0 2.613450 0.089354 0.104408 14 8 0 -2.193228 -0.849075 -0.497092 15 6 0 3.502105 -0.984300 0.486983 16 1 0 3.099517 -1.473354 1.380161 17 1 0 3.605521 -1.702189 -0.334210 18 1 0 4.442188 -0.462488 0.693843 19 6 0 -2.209988 -2.224875 -0.008454 20 1 0 -1.195454 -2.630044 -0.117923 21 1 0 -2.538655 -2.257904 1.034938 22 1 0 -2.922159 -2.706823 -0.684686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353354 0.000000 3 C 2.281439 2.566336 0.000000 4 C 1.466396 2.352648 1.351273 0.000000 5 H 2.147535 1.092709 3.507502 3.364611 0.000000 6 H 2.495478 2.445916 1.100937 2.157527 3.122314 7 H 2.260061 3.254108 2.183036 1.083753 4.277161 8 H 1.085078 2.160872 3.182903 2.239372 2.560339 9 C 3.602303 3.676543 1.460707 2.482536 4.632549 10 C 2.512948 1.497190 2.720616 2.848329 2.172258 11 O 4.389965 4.107384 2.394919 3.503607 4.941964 12 O 3.063185 2.420018 3.202926 3.102133 3.181351 13 O 4.207021 4.619768 2.290844 2.807341 5.654079 14 O 3.584978 2.371995 3.382799 3.920639 2.586256 15 C 5.580556 5.871055 3.642579 4.204477 6.898984 16 H 5.753608 5.924689 4.037526 4.467825 6.959499 17 H 6.109617 6.253577 3.968270 4.805483 7.209780 18 H 6.098146 6.583074 4.279125 4.650838 7.634232 19 C 4.862659 3.728282 4.340149 4.964424 3.988372 20 H 5.090065 4.145239 4.073270 4.874057 4.607938 21 H 5.106718 4.011421 4.870220 5.255718 4.290099 22 H 5.588484 4.355112 5.113988 5.821154 4.377772 6 7 8 9 10 6 H 0.000000 7 H 3.150197 0.000000 8 H 3.308595 2.789745 0.000000 9 C 2.133829 2.882322 4.564747 0.000000 10 C 2.787105 3.584556 3.494556 3.242066 0.000000 11 O 2.683835 3.977824 5.421358 1.210162 3.318333 12 O 3.615489 3.497825 4.022527 3.400103 1.212520 13 O 3.197321 2.699942 5.036226 1.365954 4.287475 14 O 3.075994 4.764558 4.517311 3.679427 1.372567 15 C 4.451410 3.985263 6.443478 2.389131 5.282845 16 H 4.892823 4.187916 6.669986 2.773346 5.123646 17 H 4.557703 4.783754 7.010257 2.595903 5.612529 18 H 5.142160 4.237062 6.846913 3.232495 6.144605 19 C 4.183387 5.655084 5.847243 4.166769 2.410355 20 H 4.022652 5.489777 6.141773 3.553896 2.805833 21 H 4.890663 5.808046 6.059537 4.701232 2.602919 22 H 4.758213 6.597880 6.511278 4.998044 3.240149 11 12 13 14 15 11 O 0.000000 12 O 3.477339 0.000000 13 O 2.280400 4.181109 0.000000 14 O 3.345792 2.259174 4.934228 0.000000 15 C 2.708880 4.994778 1.445270 5.781307 0.000000 16 H 2.874119 4.612693 2.075057 5.650394 1.094997 17 H 2.547004 5.471089 2.094330 5.863431 1.095635 18 H 3.741372 5.828671 1.999061 6.752519 1.094913 19 C 3.469801 2.679762 5.351069 1.460093 5.866216 20 H 2.652526 2.928826 4.685328 2.076336 5.014124 21 H 4.107279 2.447945 5.737568 2.109795 6.197831 22 H 4.220279 3.690552 6.251739 2.004435 6.753596 16 17 18 19 20 16 H 0.000000 17 H 1.802075 0.000000 18 H 1.815391 1.814872 0.000000 19 C 5.539303 5.848031 6.917417 0.000000 20 H 4.693502 4.894594 6.094281 1.097918 0.000000 21 H 5.702954 6.319358 7.216095 1.094431 1.808802 22 H 6.484259 6.613829 7.821188 1.093962 1.818963 21 22 21 H 0.000000 22 H 1.818162 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3142617 0.7288388 0.5386372 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.7829287310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000095 -0.000023 0.000225 Rot= 1.000000 -0.000007 -0.000019 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.188775787288 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.16D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.84D-04 Max=5.81D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.16D-04 Max=1.46D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.77D-05 Max=2.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.92D-06 Max=4.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.21D-06 Max=8.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=2.07D-07 Max=1.64D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=3.22D-08 Max=2.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.09D-09 Max=3.54D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003952846 -0.001024278 -0.007366434 2 6 -0.015058426 0.007267466 0.011716874 3 6 0.003931659 -0.002429777 -0.001935090 4 6 -0.004764469 -0.005749429 -0.001872502 5 1 -0.001911430 0.001140210 0.002833238 6 1 0.000174481 -0.000483613 -0.000043013 7 1 -0.001051921 -0.000659264 0.000457284 8 1 0.000501558 0.000001885 -0.001586700 9 6 0.006483712 -0.000666586 -0.001046082 10 6 -0.006682133 0.003307735 0.001289104 11 8 0.004917877 0.000026510 -0.000669214 12 8 0.001978676 0.000195380 -0.002589581 13 8 0.008037803 -0.002711456 0.000936721 14 8 -0.000033518 0.003080707 -0.002074869 15 6 0.004403931 -0.003023852 0.002413070 16 1 0.000225653 -0.000175473 0.000179476 17 1 0.000392646 -0.000294447 0.000243456 18 1 0.000396102 -0.000332574 0.000283692 19 6 0.001542505 0.001995903 -0.000959583 20 1 0.000165847 0.000257015 -0.000059292 21 1 0.000138170 0.000169817 -0.000078425 22 1 0.000164126 0.000108122 -0.000072133 ------------------------------------------------------------------- Cartesian Forces: Max 0.015058426 RMS 0.003599853 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 = 0.000000073 at pt 27 Maximum DWI gradient std dev = 0.002020457 at pt 71 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 = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 3.46902 # 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 -0.870500 2.447817 -0.035522 2 6 0 -1.793989 1.477852 -0.222980 3 6 0 0.672873 0.930343 -0.768590 4 6 0 0.493393 1.929453 0.121729 5 1 0 -2.777711 1.679142 -0.653686 6 1 0 0.080682 0.840961 -1.692434 7 1 0 1.155637 2.207609 0.933575 8 1 0 -1.071654 3.510779 -0.122469 9 6 0 1.446861 -0.277878 -0.494665 10 6 0 -1.672745 0.099214 0.348558 11 8 0 1.101119 -1.422395 -0.682187 12 8 0 -1.325235 -0.177798 1.476711 13 8 0 2.618500 0.087648 0.104957 14 8 0 -2.193324 -0.847052 -0.498366 15 6 0 3.505795 -0.986849 0.489008 16 1 0 3.101747 -1.475098 1.381959 17 1 0 3.609456 -1.705156 -0.331762 18 1 0 4.446126 -0.465799 0.696687 19 6 0 -2.208657 -2.223133 -0.009304 20 1 0 -1.193722 -2.627317 -0.118582 21 1 0 -2.537230 -2.256222 1.034111 22 1 0 -2.920441 -2.705718 -0.685463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352333 0.000000 3 C 2.285195 2.585124 0.000000 4 C 1.467526 2.356881 1.350223 0.000000 5 H 2.147194 1.092581 3.532765 3.371060 0.000000 6 H 2.496416 2.465627 1.100985 2.155536 3.154672 7 H 2.258778 3.251224 2.182163 1.083988 4.274330 8 H 1.085316 2.159783 3.181115 2.238213 2.558850 9 C 3.606991 3.695878 1.460784 2.482207 4.658565 10 C 2.511384 1.497330 2.727768 2.844887 2.172928 11 O 4.391355 4.123585 2.392955 3.500071 4.966454 12 O 3.063900 2.418648 3.203403 3.095786 3.177500 13 O 4.214647 4.637917 2.293182 2.812225 5.676926 14 O 3.580538 2.374970 3.383377 3.913048 2.597554 15 C 5.587846 5.888072 3.644534 4.208834 6.920673 16 H 5.759971 5.938348 4.038618 4.470197 6.975752 17 H 6.115958 6.272208 3.969911 4.808938 7.235538 18 H 6.106702 6.600198 4.281786 4.657457 7.655593 19 C 4.858922 3.730267 4.338679 4.956028 3.995848 20 H 5.086095 4.150136 4.069844 4.865004 4.619626 21 H 5.103928 4.009488 4.869156 5.247570 4.288774 22 H 5.584229 4.357183 5.112705 5.812971 4.387298 6 7 8 9 10 6 H 0.000000 7 H 3.149473 0.000000 8 H 3.304632 2.788244 0.000000 9 C 2.133752 2.881376 4.564578 0.000000 10 C 2.791119 3.575936 3.495991 3.253485 0.000000 11 O 2.680423 3.973738 5.419449 1.210216 3.327468 12 O 3.613580 3.484235 4.028310 3.403066 1.212530 13 O 3.199784 2.705700 5.038530 1.365976 4.298169 14 O 3.073482 4.753625 4.515544 3.684416 1.372480 15 C 4.453199 3.990670 6.446364 2.389448 5.293065 16 H 4.893144 4.189359 6.673796 2.773752 5.132461 17 H 4.559209 4.788741 7.011603 2.596243 5.623187 18 H 5.145156 4.246239 6.850554 3.232681 6.154756 19 C 4.178836 5.642603 5.846651 4.169221 2.410095 20 H 4.016226 5.477503 6.139311 3.554432 2.807428 21 H 4.886722 5.794235 6.061674 4.703614 2.601037 22 H 4.753911 6.586083 6.509978 5.000414 3.239381 11 12 13 14 15 11 O 0.000000 12 O 3.478082 0.000000 13 O 2.280849 4.183924 0.000000 14 O 3.349352 2.258851 4.938756 0.000000 15 C 2.709957 4.996897 1.445452 5.785708 0.000000 16 H 2.875064 4.614124 2.075196 5.654011 1.094990 17 H 2.548433 5.473078 2.094484 5.868250 1.095616 18 H 3.742386 5.830952 1.999167 6.756908 1.094919 19 C 3.471104 2.678072 5.352962 1.460484 5.867851 20 H 2.652505 2.926158 4.685514 2.076724 5.014556 21 H 4.108348 2.446359 5.739216 2.110099 6.198919 22 H 4.221359 3.689182 6.253601 2.004581 6.755029 16 17 18 19 20 16 H 0.000000 17 H 1.802092 0.000000 18 H 1.815389 1.814864 0.000000 19 C 5.540357 5.850019 6.919016 0.000000 20 H 4.693644 4.895544 6.094647 1.097907 0.000000 21 H 5.703439 6.320683 7.217114 1.094427 1.808708 22 H 6.485015 6.615572 7.822653 1.093946 1.819082 21 22 21 H 0.000000 22 H 1.818195 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3154960 0.7267854 0.5376768 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.6399565591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000081 -0.000023 0.000215 Rot= 1.000000 -0.000008 -0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190339945428 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.11D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.81D-04 Max=5.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.15D-04 Max=1.41D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.72D-05 Max=2.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.81D-06 Max=4.69D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.19D-06 Max=8.55D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=2.03D-07 Max=1.61D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 14 RMS=3.16D-08 Max=2.91D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.99D-09 Max=3.48D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003943115 -0.000979965 -0.006832433 2 6 -0.014015575 0.006780718 0.011093647 3 6 0.003404696 -0.002496275 -0.001910919 4 6 -0.004835824 -0.005403354 -0.002044857 5 1 -0.001732676 0.001065465 0.002640752 6 1 0.000202091 -0.000460417 -0.000087177 7 1 -0.001007484 -0.000615073 0.000387353 8 1 0.000424979 -0.000017588 -0.001452671 9 6 0.006150710 -0.000651123 -0.000863744 10 6 -0.006551981 0.003247517 0.001459824 11 8 0.005172258 -0.000117896 -0.000679484 12 8 0.001802955 0.000125840 -0.002349037 13 8 0.007828431 -0.002647756 0.000791330 14 8 -0.000266582 0.003273204 -0.001924766 15 6 0.004292360 -0.002981018 0.002358588 16 1 0.000216035 -0.000169403 0.000175461 17 1 0.000385891 -0.000292350 0.000240931 18 1 0.000383044 -0.000322856 0.000279116 19 6 0.001593715 0.002106274 -0.001043872 20 1 0.000176276 0.000282334 -0.000071030 21 1 0.000144002 0.000162974 -0.000085304 22 1 0.000175795 0.000110747 -0.000081707 ------------------------------------------------------------------- Cartesian Forces: Max 0.014015575 RMS 0.003433427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 27 Maximum DWI gradient std dev = 0.002022734 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 3.64247 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873991 2.446970 -0.041397 2 6 0 -1.806081 1.483672 -0.213317 3 6 0 0.675710 0.928084 -0.770288 4 6 0 0.489049 1.924755 0.119823 5 1 0 -2.795938 1.690215 -0.626809 6 1 0 0.082913 0.836146 -1.693534 7 1 0 1.145212 2.201312 0.937461 8 1 0 -1.067542 3.510798 -0.137302 9 6 0 1.452225 -0.278454 -0.495363 10 6 0 -1.678534 0.102084 0.349921 11 8 0 1.104672 -1.422524 -0.682645 12 8 0 -1.324085 -0.177737 1.475226 13 8 0 2.623683 0.085895 0.105441 14 8 0 -2.193584 -0.844791 -0.499604 15 6 0 3.509582 -0.989492 0.491091 16 1 0 3.103993 -1.476872 1.383808 17 1 0 3.613524 -1.708254 -0.329215 18 1 0 4.450139 -0.469185 0.699634 19 6 0 -2.207209 -2.221200 -0.010278 20 1 0 -1.191787 -2.624175 -0.119406 21 1 0 -2.535667 -2.254529 1.033163 22 1 0 -2.918507 -2.704524 -0.686391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351403 0.000000 3 C 2.289076 2.603494 0.000000 4 C 1.468530 2.360754 1.349256 0.000000 5 H 2.146919 1.092452 3.557213 3.376922 0.000000 6 H 2.497994 2.485685 1.101020 2.153667 3.186710 7 H 2.257365 3.247989 2.181272 1.084235 4.270928 8 H 1.085537 2.158809 3.179624 2.237101 2.557634 9 C 3.611828 3.714996 1.460922 2.481994 4.683996 10 C 2.509762 1.497428 2.734888 2.841389 2.173649 11 O 4.393095 4.139895 2.391035 3.496744 4.990693 12 O 3.064607 2.417391 3.203803 3.089505 3.173979 13 O 4.222553 4.655985 2.295818 2.817494 5.699326 14 O 3.575887 2.377785 3.383667 3.905201 2.608691 15 C 5.595402 5.904998 3.646780 4.213584 6.941909 16 H 5.766463 5.951844 4.039864 4.472879 6.991580 17 H 6.122624 6.290783 3.971849 4.812768 7.260810 18 H 6.115509 6.617206 4.284781 4.664479 7.676463 19 C 4.854920 3.732051 4.336684 4.947290 4.003234 20 H 5.081692 4.154587 4.065678 4.855431 4.630845 21 H 5.100974 4.007513 4.867690 5.239228 4.287686 22 H 5.579780 4.359160 5.110897 5.804450 4.396852 6 7 8 9 10 6 H 0.000000 7 H 3.148697 0.000000 8 H 3.301389 2.786781 0.000000 9 C 2.133767 2.880362 4.564632 0.000000 10 C 2.795935 3.567283 3.497146 3.265114 0.000000 11 O 2.677214 3.969707 5.417894 1.210274 3.337194 12 O 3.612290 3.470806 4.033776 3.406062 1.212537 13 O 3.202296 2.711664 5.041232 1.366027 4.309188 14 O 3.071393 4.742516 4.513357 3.689536 1.372422 15 C 4.455064 3.996338 6.449616 2.389850 5.303585 16 H 4.893568 4.191072 6.677748 2.774135 5.141458 17 H 4.560763 4.793927 7.013396 2.596757 5.634220 18 H 5.148184 4.255662 6.854599 3.232937 6.165167 19 C 4.174371 5.629880 5.845577 4.171454 2.409749 20 H 4.009559 5.464784 6.136258 3.554511 2.808858 21 H 4.883043 5.780359 6.063363 4.705799 2.599062 22 H 4.749653 6.574035 6.508287 5.002559 3.238599 11 12 13 14 15 11 O 0.000000 12 O 3.479190 0.000000 13 O 2.281184 4.186965 0.000000 14 O 3.353472 2.258527 4.943512 0.000000 15 C 2.710860 4.999180 1.445684 5.790381 0.000000 16 H 2.875842 4.615623 2.075370 5.657834 1.094981 17 H 2.549685 5.475260 2.094680 5.873424 1.095593 18 H 3.743220 5.833364 1.999280 6.761531 1.094923 19 C 3.472538 2.676261 5.354773 1.460865 5.869427 20 H 2.652344 2.923254 4.685387 2.077103 5.014754 21 H 4.109538 2.444671 5.740831 2.110392 6.199935 22 H 4.222500 3.687740 6.255342 2.004746 6.756339 16 17 18 19 20 16 H 0.000000 17 H 1.802112 0.000000 18 H 1.815388 1.814867 0.000000 19 C 5.541333 5.851989 6.920535 0.000000 20 H 4.693579 4.896320 6.094763 1.097898 0.000000 21 H 5.703812 6.321950 7.218045 1.094424 1.808609 22 H 6.485627 6.617217 7.823985 1.093926 1.819200 21 22 21 H 0.000000 22 H 1.818220 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3167944 0.7246793 0.5367081 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.4952412549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000067 -0.000023 0.000204 Rot= 1.000000 -0.000008 -0.000015 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191821542915 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.78D-04 Max=5.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.13D-04 Max=1.37D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.67D-05 Max=2.47D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.72D-06 Max=4.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.17D-06 Max=8.31D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.99D-07 Max=1.58D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=3.11D-08 Max=2.86D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.90D-09 Max=3.43D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003926262 -0.000943400 -0.006310854 2 6 -0.013022772 0.006305981 0.010460199 3 6 0.002939619 -0.002544763 -0.001876742 4 6 -0.004862227 -0.005078253 -0.002191200 5 1 -0.001567615 0.000990504 0.002450372 6 1 0.000219702 -0.000443008 -0.000120661 7 1 -0.000961345 -0.000572445 0.000323091 8 1 0.000354292 -0.000033661 -0.001325225 9 6 0.005828158 -0.000638923 -0.000701129 10 6 -0.006370746 0.003170384 0.001605687 11 8 0.005397644 -0.000263217 -0.000681515 12 8 0.001613127 0.000066776 -0.002103544 13 8 0.007595490 -0.002565578 0.000653310 14 8 -0.000505264 0.003451497 -0.001756303 15 6 0.004158613 -0.002918317 0.002291904 16 1 0.000205179 -0.000162449 0.000170308 17 1 0.000376533 -0.000288218 0.000236839 18 1 0.000368673 -0.000312302 0.000273118 19 6 0.001637532 0.002205243 -0.001129854 20 1 0.000185850 0.000306420 -0.000083232 21 1 0.000148970 0.000154375 -0.000092448 22 1 0.000186851 0.000113356 -0.000092120 ------------------------------------------------------------------- Cartesian Forces: Max 0.013022772 RMS 0.003271251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 26 Maximum DWI gradient std dev = 0.002018384 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 3.81592 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877659 2.446107 -0.047122 2 6 0 -1.817947 1.489381 -0.203707 3 6 0 0.678294 0.925658 -0.772047 4 6 0 0.484453 1.920089 0.117684 5 1 0 -2.813390 1.701073 -0.600501 6 1 0 0.085423 0.831229 -1.695022 7 1 0 1.134718 2.195127 0.940870 8 1 0 -1.063951 3.510634 -0.151581 9 6 0 1.457594 -0.279054 -0.495957 10 6 0 -1.684462 0.105040 0.351489 11 8 0 1.108577 -1.422762 -0.683128 12 8 0 -1.323007 -0.177710 1.473833 13 8 0 2.628987 0.084108 0.105858 14 8 0 -2.194029 -0.842281 -0.500786 15 6 0 3.513447 -0.992218 0.493225 16 1 0 3.106237 -1.478663 1.385699 17 1 0 3.617705 -1.711472 -0.326576 18 1 0 4.454211 -0.472642 0.702673 19 6 0 -2.205641 -2.219070 -0.011389 20 1 0 -1.189638 -2.620593 -0.120416 21 1 0 -2.533965 -2.252846 1.032079 22 1 0 -2.916343 -2.703233 -0.687493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350551 0.000000 3 C 2.293092 2.621453 0.000000 4 C 1.469423 2.364286 1.348365 0.000000 5 H 2.146709 1.092321 3.580859 3.382237 0.000000 6 H 2.500186 2.505993 1.101043 2.151917 3.218342 7 H 2.255833 3.244437 2.180357 1.084494 4.267022 8 H 1.085741 2.157938 3.178442 2.236044 2.556673 9 C 3.616816 3.733891 1.461117 2.481892 4.708836 10 C 2.508071 1.497485 2.741963 2.837827 2.174416 11 O 4.395201 4.156317 2.389169 3.493635 5.014679 12 O 3.065299 2.416257 3.204154 3.083311 3.170793 13 O 4.230722 4.673954 2.298723 2.823118 5.721275 14 O 3.571014 2.380408 3.383701 3.897109 2.619580 15 C 5.603201 5.921808 3.649281 4.218693 6.962681 16 H 5.773060 5.965156 4.041229 4.475839 7.006975 17 H 6.129588 6.309269 3.974045 4.816936 7.285567 18 H 6.124551 6.634081 4.288075 4.671869 7.696839 19 C 4.850638 3.733617 4.334166 4.938208 4.010477 20 H 5.076825 4.158557 4.060750 4.845314 4.641535 21 H 5.097862 4.005510 4.865837 5.230713 4.286826 22 H 5.575124 4.361024 5.108563 5.795587 4.406368 6 7 8 9 10 6 H 0.000000 7 H 3.147883 0.000000 8 H 3.298861 2.785347 0.000000 9 C 2.133854 2.879287 4.564923 0.000000 10 C 2.801437 3.558597 3.498026 3.276921 0.000000 11 O 2.674182 3.965750 5.416717 1.210336 3.347489 12 O 3.611547 3.457574 4.038931 3.409118 1.212540 13 O 3.204852 2.717809 5.044318 1.366101 4.320488 14 O 3.069648 4.731256 4.510753 3.694807 1.372388 15 C 4.456986 4.002237 6.453218 2.390317 5.314351 16 H 4.894053 4.193029 6.681825 2.774476 5.150583 17 H 4.562344 4.799287 7.015620 2.597420 5.645571 18 H 5.151245 4.265297 6.859034 3.233250 6.175788 19 C 4.169882 5.616932 5.844024 4.173459 2.409314 20 H 4.002529 5.451616 6.132595 3.554106 2.810092 21 H 4.879528 5.766457 6.064627 4.707791 2.597015 22 H 4.745327 6.561752 6.506205 5.004463 3.237809 11 12 13 14 15 11 O 0.000000 12 O 3.480695 0.000000 13 O 2.281404 4.190246 0.000000 14 O 3.358187 2.258198 4.948505 0.000000 15 C 2.711563 5.001630 1.445960 5.795328 0.000000 16 H 2.876424 4.617191 2.075576 5.661858 1.094970 17 H 2.550726 5.477640 2.094915 5.878954 1.095568 18 H 3.743853 5.835917 1.999400 6.766391 1.094927 19 C 3.474102 2.674337 5.356492 1.461229 5.870926 20 H 2.652025 2.920119 4.684923 2.077469 5.014695 21 H 4.110850 2.442899 5.742414 2.110670 6.200866 22 H 4.223696 3.686233 6.256945 2.004928 6.757504 16 17 18 19 20 16 H 0.000000 17 H 1.802134 0.000000 18 H 1.815389 1.814882 0.000000 19 C 5.542212 5.853919 6.921960 0.000000 20 H 4.693286 4.896892 6.094604 1.097894 0.000000 21 H 5.704059 6.323139 7.218881 1.094424 1.808507 22 H 6.486075 6.618734 7.825162 1.093904 1.819317 21 22 21 H 0.000000 22 H 1.818238 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3181648 0.7225217 0.5357327 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.3492477037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000055 -0.000024 0.000192 Rot= 1.000000 -0.000008 -0.000012 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.193223480801 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.01D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.75D-04 Max=5.56D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.12D-04 Max=1.34D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.62D-05 Max=2.42D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.63D-06 Max=4.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.15D-06 Max=7.99D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.96D-07 Max=1.55D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=3.05D-08 Max=2.81D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.82D-09 Max=3.44D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003897635 -0.000913846 -0.005808233 2 6 -0.012082476 0.005845974 0.009824811 3 6 0.002529707 -0.002577863 -0.001832896 4 6 -0.004847186 -0.004773801 -0.002310170 5 1 -0.001416321 0.000916410 0.002264614 6 1 0.000229245 -0.000429827 -0.000145003 7 1 -0.000913858 -0.000531424 0.000264469 8 1 0.000290057 -0.000046728 -0.001205066 9 6 0.005517891 -0.000629764 -0.000559621 10 6 -0.006149305 0.003079414 0.001728010 11 8 0.005592612 -0.000407088 -0.000675907 12 8 0.001413709 0.000019107 -0.001855943 13 8 0.007343160 -0.002465985 0.000524335 14 8 -0.000746205 0.003611843 -0.001573814 15 6 0.004006716 -0.002837680 0.002214804 16 1 0.000193368 -0.000154740 0.000164163 17 1 0.000364914 -0.000282200 0.000231334 18 1 0.000353327 -0.000301101 0.000265885 19 6 0.001673634 0.002290485 -0.001216927 20 1 0.000194440 0.000328876 -0.000095737 21 1 0.000153034 0.000144091 -0.000099826 22 1 0.000197172 0.000115844 -0.000103282 ------------------------------------------------------------------- Cartesian Forces: Max 0.012082476 RMS 0.003114064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 26 Maximum DWI gradient std dev = 0.002007800 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 3.98937 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881500 2.445223 -0.052687 2 6 0 -1.829587 1.494966 -0.194179 3 6 0 0.680642 0.923065 -0.773859 4 6 0 0.479625 1.915450 0.115318 5 1 0 -2.830094 1.711679 -0.574828 6 1 0 0.088152 0.826167 -1.696840 7 1 0 1.124186 2.189062 0.943805 8 1 0 -1.060872 3.510300 -0.165298 9 6 0 1.462969 -0.279681 -0.496455 10 6 0 -1.690495 0.108070 0.353256 11 8 0 1.112842 -1.423122 -0.683631 12 8 0 -1.322019 -0.177713 1.472546 13 8 0 2.634402 0.082299 0.106206 14 8 0 -2.194681 -0.839514 -0.501897 15 6 0 3.517376 -0.995012 0.495399 16 1 0 3.108466 -1.480462 1.387622 17 1 0 3.621977 -1.714793 -0.323860 18 1 0 4.458332 -0.476161 0.705795 19 6 0 -2.203951 -2.216739 -0.012652 20 1 0 -1.187267 -2.616549 -0.121635 21 1 0 -2.532122 -2.251199 1.030845 22 1 0 -2.913936 -2.701840 -0.688796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349769 0.000000 3 C 2.297247 2.639005 0.000000 4 C 1.470220 2.367500 1.347543 0.000000 5 H 2.146564 1.092188 3.603720 3.387044 0.000000 6 H 2.502960 2.526461 1.101058 2.150281 3.249493 7 H 2.254194 3.240609 2.179414 1.084763 4.262683 8 H 1.085931 2.157158 3.177579 2.235045 2.555954 9 C 3.621956 3.752554 1.461364 2.481901 4.733080 10 C 2.506301 1.497502 2.748981 2.834195 2.175221 11 O 4.397679 4.172851 2.387369 3.490751 5.038409 12 O 3.065972 2.415253 3.204480 3.077226 3.167938 13 O 4.239131 4.691807 2.301864 2.829062 5.742770 14 O 3.565912 2.382809 3.383509 3.888791 2.630143 15 C 5.611214 5.938478 3.651999 4.224119 6.982975 16 H 5.779734 5.978263 4.042681 4.479038 7.021928 17 H 6.136821 6.327631 3.976461 4.821402 7.309782 18 H 6.133807 6.650805 4.291637 4.679591 7.716721 19 C 4.846067 3.734950 4.331130 4.928787 4.017532 20 H 5.071467 4.162017 4.055040 4.834635 4.651647 21 H 5.094602 4.003497 4.863616 5.222047 4.286184 22 H 5.570250 4.362756 5.105699 5.786383 4.415786 6 7 8 9 10 6 H 0.000000 7 H 3.147039 0.000000 8 H 3.297037 2.783929 0.000000 9 C 2.133997 2.878161 4.565457 0.000000 10 C 2.807516 3.549887 3.498642 3.288874 0.000000 11 O 2.671307 3.961886 5.415935 1.210405 3.358330 12 O 3.611282 3.444576 4.043782 3.412259 1.212541 13 O 3.207445 2.724110 5.047768 1.366194 4.332024 14 O 3.068177 4.719873 4.507738 3.700249 1.372372 15 C 4.458944 4.008335 6.457145 2.390829 5.325309 16 H 4.894562 4.195205 6.686004 2.774758 5.159784 17 H 4.563931 4.804791 7.018249 2.598202 5.657179 18 H 5.154336 4.275113 6.863839 3.233606 6.186573 19 C 4.165273 5.603783 5.841995 4.175232 2.408789 20 H 3.995029 5.438002 6.128308 3.553194 2.811104 21 H 4.876093 5.752571 6.065493 4.709594 2.594920 22 H 4.740835 6.549254 6.503736 5.006110 3.237016 11 12 13 14 15 11 O 0.000000 12 O 3.482627 0.000000 13 O 2.281508 4.193776 0.000000 14 O 3.363530 2.257862 4.953743 0.000000 15 C 2.712042 5.004252 1.446275 5.800550 0.000000 16 H 2.876784 4.618827 2.075809 5.666080 1.094957 17 H 2.551522 5.480217 2.095185 5.884839 1.095542 18 H 3.744267 5.838616 1.999526 6.771494 1.094929 19 C 3.475797 2.672310 5.358112 1.461573 5.872335 20 H 2.651530 2.916760 4.684106 2.077820 5.014358 21 H 4.112287 2.441064 5.743966 2.110928 6.201705 22 H 4.224937 3.684673 6.258396 2.005123 6.758503 16 17 18 19 20 16 H 0.000000 17 H 1.802158 0.000000 18 H 1.815392 1.814907 0.000000 19 C 5.542982 5.855787 6.923279 0.000000 20 H 4.692747 4.897233 6.094152 1.097894 0.000000 21 H 5.704171 6.324231 7.219617 1.094426 1.808404 22 H 6.486339 6.620091 7.826165 1.093879 1.819432 21 22 21 H 0.000000 22 H 1.818247 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3196137 0.7203145 0.5347520 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.2024060188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000043 -0.000025 0.000179 Rot= 1.000000 -0.000009 -0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194548977328 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.73D-04 Max=5.49D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.11D-04 Max=1.30D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.57D-05 Max=2.37D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.54D-06 Max=4.39D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.13D-06 Max=7.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.93D-07 Max=1.52D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=3.00D-08 Max=2.75D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.74D-09 Max=3.45D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003853738 -0.000890449 -0.005329769 2 6 -0.011195437 0.005403305 0.009195011 3 6 0.002168635 -0.002597849 -0.001779998 4 6 -0.004794303 -0.004489523 -0.002401396 5 1 -0.001278454 0.000844166 0.002085457 6 1 0.000232321 -0.000419591 -0.000161605 7 1 -0.000865368 -0.000492123 0.000211426 8 1 0.000232613 -0.000057179 -0.001092762 9 6 0.005220880 -0.000623243 -0.000439515 10 6 -0.005898250 0.002977484 0.001828356 11 8 0.005756281 -0.000547196 -0.000663505 12 8 0.001208921 -0.000016698 -0.001608806 13 8 0.007075189 -0.002350503 0.000405529 14 8 -0.000986034 0.003750973 -0.001381588 15 6 0.003840594 -0.002741034 0.002129054 16 1 0.000180884 -0.000146393 0.000157179 17 1 0.000351406 -0.000274460 0.000224585 18 1 0.000337305 -0.000289383 0.000257604 19 6 0.001701790 0.002360023 -0.001304404 20 1 0.000201936 0.000349359 -0.000108377 21 1 0.000156176 0.000132220 -0.000107402 22 1 0.000206653 0.000118094 -0.000115074 ------------------------------------------------------------------- Cartesian Forces: Max 0.011195437 RMS 0.002962424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.001991039 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 4.16282 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885510 2.444310 -0.058084 2 6 0 -1.840996 1.500418 -0.184757 3 6 0 0.682768 0.920305 -0.775717 4 6 0 0.474590 1.910833 0.112733 5 1 0 -2.846078 1.722002 -0.549843 6 1 0 0.091045 0.820926 -1.698935 7 1 0 1.113649 2.183125 0.946269 8 1 0 -1.058290 3.509808 -0.178450 9 6 0 1.468349 -0.280339 -0.496866 10 6 0 -1.696603 0.111165 0.355222 11 8 0 1.117474 -1.423611 -0.684151 12 8 0 -1.321136 -0.177740 1.471379 13 8 0 2.639915 0.080482 0.106484 14 8 0 -2.195560 -0.836484 -0.502916 15 6 0 3.521352 -0.997858 0.497606 16 1 0 3.110664 -1.482258 1.389565 17 1 0 3.626318 -1.718200 -0.321077 18 1 0 4.462488 -0.479734 0.708988 19 6 0 -2.202137 -2.214208 -0.014081 20 1 0 -1.184668 -2.612026 -0.123085 21 1 0 -2.530139 -2.249615 1.029443 22 1 0 -2.911276 -2.700340 -0.690327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349049 0.000000 3 C 2.301540 2.656153 0.000000 4 C 1.470934 2.370417 1.346784 0.000000 5 H 2.146482 1.092052 3.625809 3.391387 0.000000 6 H 2.506278 2.547003 1.101065 2.148755 3.280098 7 H 2.252460 3.236546 2.178442 1.085044 4.257983 8 H 1.086106 2.156459 3.177033 2.234106 2.555459 9 C 3.627244 3.770977 1.461657 2.482016 4.756728 10 C 2.504448 1.497481 2.755927 2.830492 2.176059 11 O 4.400536 4.189496 2.385643 3.488100 5.061883 12 O 3.066623 2.414385 3.204805 3.071269 3.165408 13 O 4.247750 4.709522 2.305212 2.835288 5.763807 14 O 3.560578 2.384963 3.383120 3.880268 2.640308 15 C 5.619408 5.954979 3.654895 4.229819 7.002782 16 H 5.786452 5.991141 4.044185 4.482438 7.036431 17 H 6.144286 6.345833 3.979057 4.826123 7.333433 18 H 6.143249 6.667360 4.295432 4.687607 7.736113 19 C 4.841202 3.736040 4.327579 4.919036 4.024357 20 H 5.065595 4.164944 4.048531 4.823381 4.661137 21 H 5.091213 4.001493 4.861046 5.213260 4.285756 22 H 5.565150 4.364341 5.102305 5.776843 4.425053 6 7 8 9 10 6 H 0.000000 7 H 3.146174 0.000000 8 H 3.295896 2.782516 0.000000 9 C 2.134180 2.876996 4.566236 0.000000 10 C 2.814073 3.541167 3.499003 3.300947 0.000000 11 O 2.668574 3.958134 5.415561 1.210479 3.369697 12 O 3.611438 3.431851 4.048337 3.415515 1.212538 13 O 3.210068 2.730537 5.051552 1.366305 4.343753 14 O 3.066925 4.708401 4.504321 3.705883 1.372369 15 C 4.460917 4.014597 6.461364 2.391366 5.336409 16 H 4.895057 4.197572 6.690259 2.774964 5.169011 17 H 4.565502 4.810406 7.021251 2.599072 5.668989 18 H 5.157453 4.285072 6.868987 3.233993 6.197476 19 C 4.160463 5.590460 5.839500 4.176769 2.408175 20 H 3.986967 5.423951 6.123388 3.551757 2.811871 21 H 4.872666 5.738753 6.065995 4.711218 2.592805 22 H 4.736089 6.536566 6.500886 5.007490 3.236227 11 12 13 14 15 11 O 0.000000 12 O 3.485014 0.000000 13 O 2.281496 4.197564 0.000000 14 O 3.369534 2.257521 4.959235 0.000000 15 C 2.712278 5.007048 1.446626 5.806046 0.000000 16 H 2.876899 4.620531 2.076067 5.670495 1.094942 17 H 2.552040 5.482994 2.095485 5.891074 1.095514 18 H 3.744444 5.841468 1.999657 6.776842 1.094930 19 C 3.477622 2.670197 5.359627 1.461892 5.873641 20 H 2.650846 2.913192 4.682919 2.078154 5.013724 21 H 4.113851 2.439193 5.745490 2.111163 6.202443 22 H 4.226216 3.683074 6.259681 2.005326 6.759315 16 17 18 19 20 16 H 0.000000 17 H 1.802183 0.000000 18 H 1.815398 1.814942 0.000000 19 C 5.543629 5.857573 6.924482 0.000000 20 H 4.691946 4.897317 6.093389 1.097900 0.000000 21 H 5.704137 6.325209 7.220250 1.094431 1.808301 22 H 6.486404 6.621260 7.826978 1.093852 1.819543 21 22 21 H 0.000000 22 H 1.818249 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3211466 0.7180598 0.5337676 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.0551068438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000032 -0.000026 0.000165 Rot= 1.000000 -0.000010 -0.000008 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195801471002 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.70D-04 Max=5.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.10D-04 Max=1.27D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.53D-05 Max=2.32D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.45D-06 Max=4.28D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.11D-06 Max=7.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.90D-07 Max=1.49D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.96D-08 Max=2.70D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.67D-09 Max=3.45D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003792167 -0.000872295 -0.004879354 2 6 -0.010361178 0.004980424 0.008577497 3 6 0.001850648 -0.002606720 -0.001718946 4 6 -0.004707249 -0.004224818 -0.002465316 5 1 -0.001153371 0.000774643 0.001914390 6 1 0.000230246 -0.000411292 -0.000171727 7 1 -0.000816260 -0.000454688 0.000163850 8 1 0.000182104 -0.000065394 -0.000988759 9 6 0.004937405 -0.000618839 -0.000340201 10 6 -0.005627477 0.002867192 0.001908602 11 8 0.005888262 -0.000681382 -0.000645367 12 8 0.001002511 -0.000040599 -0.001364594 13 8 0.006794942 -0.002221055 0.000297543 14 8 -0.001221437 0.003866214 -0.001183746 15 6 0.003664009 -0.002630269 0.002036373 16 1 0.000168016 -0.000137515 0.000149514 17 1 0.000336396 -0.000265169 0.000216771 18 1 0.000320869 -0.000277225 0.000248451 19 6 0.001721875 0.002412308 -0.001391513 20 1 0.000208252 0.000367583 -0.000120982 21 1 0.000158398 0.000118898 -0.000115128 22 1 0.000215205 0.000119997 -0.000127358 ------------------------------------------------------------------- Cartesian Forces: Max 0.010361178 RMS 0.002816728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 24 Maximum DWI gradient std dev = 0.001968584 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 4.33627 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889674 2.443362 -0.063310 2 6 0 -1.852170 1.505728 -0.175466 3 6 0 0.684684 0.917378 -0.777611 4 6 0 0.469374 1.906233 0.109941 5 1 0 -2.861371 1.732018 -0.525590 6 1 0 0.094051 0.815480 -1.701256 7 1 0 1.103144 2.177324 0.948271 8 1 0 -1.056179 3.509167 -0.191040 9 6 0 1.473736 -0.281033 -0.497200 10 6 0 -1.702759 0.114315 0.357382 11 8 0 1.122474 -1.424238 -0.684685 12 8 0 -1.320375 -0.177784 1.470349 13 8 0 2.645511 0.078672 0.106693 14 8 0 -2.196686 -0.833190 -0.503828 15 6 0 3.525360 -1.000740 0.499835 16 1 0 3.112817 -1.484039 1.391517 17 1 0 3.630705 -1.721674 -0.318241 18 1 0 4.466668 -0.483351 0.712242 19 6 0 -2.200198 -2.211480 -0.015690 20 1 0 -1.181838 -2.607012 -0.124787 21 1 0 -2.528017 -2.248125 1.027856 22 1 0 -2.908354 -2.698731 -0.692116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348383 0.000000 3 C 2.305962 2.672894 0.000000 4 C 1.471577 2.373064 1.346083 0.000000 5 H 2.146462 1.091916 3.647144 3.395308 0.000000 6 H 2.510096 2.567538 1.101067 2.147333 3.310098 7 H 2.250644 3.232292 2.177440 1.085335 4.252993 8 H 1.086268 2.155833 3.176798 2.233227 2.555172 9 C 3.632671 3.789152 1.461992 2.482235 4.779783 10 C 2.502509 1.497424 2.762788 2.826722 2.176921 11 O 4.403769 4.206247 2.384001 3.485686 5.085104 12 O 3.067250 2.413654 3.205146 3.065459 3.163192 13 O 4.256547 4.727075 2.308736 2.841752 5.784382 14 O 3.555015 2.386849 3.382563 3.871566 2.650013 15 C 5.627744 5.971285 3.657935 4.235747 7.022093 16 H 5.793180 6.003769 4.045707 4.485996 7.050478 17 H 6.151939 6.363838 3.981791 4.831052 7.356496 18 H 6.152848 6.683725 4.299431 4.695874 7.755014 19 C 4.836042 3.736882 4.323519 4.908967 4.030921 20 H 5.059192 4.167318 4.041213 4.811546 4.669974 21 H 5.087717 3.999521 4.858144 5.204384 4.285541 22 H 5.559819 4.365768 5.098379 5.766978 4.434126 6 7 8 9 10 6 H 0.000000 7 H 3.145295 0.000000 8 H 3.295411 2.781100 0.000000 9 C 2.134390 2.875803 4.567255 0.000000 10 C 2.821018 3.532456 3.499122 3.313114 0.000000 11 O 2.665972 3.954512 5.415598 1.210559 3.381566 12 O 3.611959 3.419436 4.052607 3.418912 1.212532 13 O 3.212711 2.737058 5.055635 1.366430 4.355636 14 O 3.065847 4.696878 4.500517 3.711727 1.372374 15 C 4.462885 4.020984 6.465839 2.391907 5.347604 16 H 4.895506 4.200098 6.694559 2.775079 5.178218 17 H 4.567035 4.816098 7.024583 2.599998 5.680947 18 H 5.160592 4.295136 6.874442 3.234397 6.208458 19 C 4.155382 5.576997 5.836552 4.178070 2.407478 20 H 3.978265 5.409479 6.117829 3.549780 2.812377 21 H 4.869185 5.725056 6.066171 4.712671 2.590697 22 H 4.731012 6.523718 6.497664 5.008589 3.235450 11 12 13 14 15 11 O 0.000000 12 O 3.487883 0.000000 13 O 2.281372 4.201616 0.000000 14 O 3.376221 2.257178 4.964987 0.000000 15 C 2.712250 5.010020 1.447006 5.811817 0.000000 16 H 2.876744 4.622305 2.076346 5.675100 1.094927 17 H 2.552248 5.485968 2.095811 5.897655 1.095487 18 H 3.744370 5.844481 1.999793 6.782440 1.094929 19 C 3.479577 2.668018 5.361033 1.462182 5.874834 20 H 2.649961 2.909432 4.681354 2.078469 5.012781 21 H 4.115540 2.437316 5.746992 2.111369 6.203075 22 H 4.227524 3.681454 6.260789 2.005535 6.759925 16 17 18 19 20 16 H 0.000000 17 H 1.802207 0.000000 18 H 1.815406 1.814986 0.000000 19 C 5.544144 5.859256 6.925563 0.000000 20 H 4.690875 4.897123 6.092304 1.097910 0.000000 21 H 5.703953 6.326056 7.220779 1.094439 1.808199 22 H 6.486255 6.622214 7.827584 1.093823 1.819652 21 22 21 H 0.000000 22 H 1.818243 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3227671 0.7157603 0.5327806 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.9076978873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000021 -0.000027 0.000150 Rot= 1.000000 -0.000011 -0.000005 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196984533897 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.68D-04 Max=5.35D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.09D-04 Max=1.24D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.48D-05 Max=2.28D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.37D-06 Max=4.17D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.10D-06 Max=6.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 49 RMS=1.87D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.92D-08 Max=2.68D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.60D-09 Max=3.43D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003711555 -0.000858436 -0.004459662 2 6 -0.009578348 0.004579472 0.007978049 3 6 0.001570570 -0.002606111 -0.001650885 4 6 -0.004589780 -0.003978977 -0.002503070 5 1 -0.001040236 0.000708573 0.001752480 6 1 0.000224089 -0.000404162 -0.000176487 7 1 -0.000766920 -0.000419274 0.000121581 8 1 0.000138504 -0.000071737 -0.000893328 9 6 0.004667344 -0.000616085 -0.000260341 10 6 -0.005345947 0.002750939 0.001970719 11 8 0.005988583 -0.000807732 -0.000622688 12 8 0.000797692 -0.000053001 -0.001125601 13 8 0.006505434 -0.002079870 0.000200637 14 8 -0.001449216 0.003955570 -0.000984093 15 6 0.003480528 -0.002507218 0.001938410 16 1 0.000155041 -0.000128208 0.000141331 17 1 0.000320281 -0.000254501 0.000208079 18 1 0.000304246 -0.000264659 0.000238594 19 6 0.001733888 0.002446335 -0.001477414 20 1 0.000213318 0.000383329 -0.000133383 21 1 0.000159723 0.000104293 -0.000122953 22 1 0.000222760 0.000121462 -0.000139973 ------------------------------------------------------------------- Cartesian Forces: Max 0.009578348 RMS 0.002677223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 23 Maximum DWI gradient std dev = 0.001941120 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 4.50972 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893977 2.442374 -0.068366 2 6 0 -1.863106 1.510889 -0.166328 3 6 0 0.686400 0.914283 -0.779534 4 6 0 0.464007 1.901644 0.106955 5 1 0 -2.876000 1.741710 -0.502105 6 1 0 0.097122 0.809810 -1.703753 7 1 0 1.092712 2.171664 0.949822 8 1 0 -1.054507 3.508389 -0.203082 9 6 0 1.479127 -0.281765 -0.497469 10 6 0 -1.708941 0.117511 0.359732 11 8 0 1.127845 -1.425011 -0.685229 12 8 0 -1.319749 -0.177838 1.469467 13 8 0 2.651175 0.076886 0.106832 14 8 0 -2.198076 -0.829634 -0.504616 15 6 0 3.529383 -1.003640 0.502077 16 1 0 3.114914 -1.485790 1.393466 17 1 0 3.635117 -1.725193 -0.315367 18 1 0 4.470859 -0.487001 0.715544 19 6 0 -2.198136 -2.208562 -0.017496 20 1 0 -1.178774 -2.601501 -0.126763 21 1 0 -2.525758 -2.246763 1.026067 22 1 0 -2.905161 -2.697012 -0.694191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347766 0.000000 3 C 2.310501 2.689227 0.000000 4 C 1.472157 2.375464 1.345437 0.000000 5 H 2.146503 1.091777 3.667737 3.398849 0.000000 6 H 2.514365 2.587988 1.101065 2.146012 3.339438 7 H 2.248760 3.227890 2.176411 1.085636 4.247779 8 H 1.086419 2.155270 3.176860 2.232407 2.555074 9 C 3.638225 3.807070 1.462363 2.482553 4.802249 10 C 2.500484 1.497333 2.769554 2.822893 2.177799 11 O 4.407374 4.223098 2.382449 3.483513 5.108075 12 O 3.067853 2.413060 3.205522 3.059815 3.161277 13 O 4.265481 4.744440 2.312405 2.848411 5.804490 14 O 3.549229 2.388449 3.381868 3.862717 2.659210 15 C 5.636180 5.987366 3.661079 4.241853 7.040898 16 H 5.799883 6.016123 4.047216 4.489669 7.064064 17 H 6.159734 6.381607 3.984623 4.836139 7.378952 18 H 6.162566 6.699879 4.303601 4.704345 7.773426 19 C 4.830593 3.737474 4.318960 4.898601 4.037202 20 H 5.052246 4.169127 4.033078 4.799131 4.678134 21 H 5.084142 3.997607 4.854932 5.195453 4.285545 22 H 5.554260 4.367029 5.093923 5.756801 4.442972 6 7 8 9 10 6 H 0.000000 7 H 3.144408 0.000000 8 H 3.295541 2.779671 0.000000 9 C 2.134617 2.874592 4.568504 0.000000 10 C 2.828270 3.523778 3.499013 3.325356 0.000000 11 O 2.663495 3.951037 5.416046 1.210646 3.393917 12 O 3.612796 3.407368 4.056605 3.422477 1.212524 13 O 3.215366 2.743635 5.059974 1.366568 4.367633 14 O 3.064904 4.685346 4.496344 3.717799 1.372383 15 C 4.464829 4.027455 6.470525 2.392435 5.358851 16 H 4.895877 4.202749 6.698871 2.775089 5.187366 17 H 4.568508 4.821828 7.028198 2.600951 5.693003 18 H 5.163748 4.305260 6.880166 3.234808 6.219483 19 C 4.149969 5.563432 5.833169 4.179137 2.406706 20 H 3.968859 5.394607 6.111630 3.547257 2.812611 21 H 4.865599 5.711535 6.066066 4.713966 2.588626 22 H 4.725539 6.510743 6.494082 5.009401 3.234693 11 12 13 14 15 11 O 0.000000 12 O 3.491257 0.000000 13 O 2.281138 4.205936 0.000000 14 O 3.383614 2.256835 4.971004 0.000000 15 C 2.711943 5.013170 1.447413 5.817860 0.000000 16 H 2.876302 4.624150 2.076641 5.679888 1.094910 17 H 2.552121 5.489139 2.096160 5.904574 1.095461 18 H 3.744031 5.847660 1.999937 6.788290 1.094925 19 C 3.481662 2.665796 5.362327 1.462440 5.875906 20 H 2.648868 2.905507 4.679405 2.078765 5.011520 21 H 4.117356 2.435470 5.748475 2.111545 6.203599 22 H 4.228854 3.679835 6.261710 2.005744 6.760319 16 17 18 19 20 16 H 0.000000 17 H 1.802231 0.000000 18 H 1.815418 1.815038 0.000000 19 C 5.544522 5.860821 6.926516 0.000000 20 H 4.689527 4.896635 6.090890 1.097925 0.000000 21 H 5.703617 6.326758 7.221207 1.094449 1.808099 22 H 6.485883 6.622928 7.827974 1.093793 1.819755 21 22 21 H 0.000000 22 H 1.818230 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244773 0.7134189 0.5317924 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.7604803015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000011 -0.000028 0.000134 Rot= 1.000000 -0.000012 -0.000003 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198101794669 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.66D-04 Max=5.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.22D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.45D-05 Max=2.24D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.30D-06 Max=4.06D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.08D-06 Max=6.33D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.84D-07 Max=1.43D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.88D-08 Max=2.66D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.54D-09 Max=3.41D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003611509 -0.000847980 -0.004072216 2 6 -0.008845029 0.004202279 0.007401466 3 6 0.001323870 -0.002597480 -0.001577141 4 6 -0.004445721 -0.003751169 -0.002516333 5 1 -0.000938102 0.000646546 0.001600416 6 1 0.000214742 -0.000397639 -0.000176867 7 1 -0.000717715 -0.000386013 0.000084404 8 1 0.000101637 -0.000076550 -0.000806585 9 6 0.004410197 -0.000614511 -0.000198134 10 6 -0.005061430 0.002630824 0.002016695 11 8 0.006057655 -0.000924661 -0.000596746 12 8 0.000597077 -0.000054712 -0.000893938 13 8 0.006209393 -0.001929400 0.000114770 14 8 -0.001666361 0.004017826 -0.000786015 15 6 0.003293473 -0.002373644 0.001836740 16 1 0.000142229 -0.000118563 0.000132788 17 1 0.000303455 -0.000242634 0.000198690 18 1 0.000287634 -0.000251689 0.000228189 19 6 0.001737955 0.002461682 -0.001561208 20 1 0.000217093 0.000396451 -0.000145412 21 1 0.000160192 0.000088609 -0.000130815 22 1 0.000229264 0.000122428 -0.000152750 ------------------------------------------------------------------- Cartesian Forces: Max 0.008845029 RMS 0.002544023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 74 Maximum DWI gradient std dev = 0.001909557 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 4.68317 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898395 2.441340 -0.073254 2 6 0 -1.873797 1.515896 -0.157361 3 6 0 0.687926 0.911021 -0.781474 4 6 0 0.458519 1.897061 0.103792 5 1 0 -2.889992 1.751070 -0.479411 6 1 0 0.100214 0.803901 -1.706381 7 1 0 1.082391 2.166150 0.950935 8 1 0 -1.053236 3.507480 -0.214599 9 6 0 1.484520 -0.282539 -0.497687 10 6 0 -1.715132 0.120745 0.362269 11 8 0 1.133582 -1.425935 -0.685778 12 8 0 -1.319273 -0.177891 1.468748 13 8 0 2.656891 0.075140 0.106903 14 8 0 -2.199748 -0.825822 -0.505266 15 6 0 3.533407 -1.006536 0.504321 16 1 0 3.116946 -1.487499 1.395402 17 1 0 3.639535 -1.728735 -0.312469 18 1 0 4.475050 -0.490668 0.718882 19 6 0 -2.195953 -2.205465 -0.019512 20 1 0 -1.175477 -2.595491 -0.129033 21 1 0 -2.523366 -2.245563 1.024059 22 1 0 -2.901693 -2.695182 -0.696581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347193 0.000000 3 C 2.315139 2.705147 0.000000 4 C 1.472685 2.377643 1.344841 0.000000 5 H 2.146600 1.091638 3.687604 3.402053 0.000000 6 H 2.519033 2.608279 1.101060 2.144786 3.368073 7 H 2.246821 3.223383 2.175360 1.085945 4.242405 8 H 1.086559 2.154763 3.177199 2.231642 2.555147 9 C 3.643891 3.824720 1.462765 2.482964 4.824132 10 C 2.498380 1.497210 2.776216 2.819019 2.178688 11 O 4.411341 4.240039 2.380993 3.481585 5.130798 12 O 3.068432 2.412601 3.205945 3.054353 3.159647 13 O 4.274508 4.761592 2.316189 2.855214 5.824124 14 O 3.543233 2.389755 3.381062 3.853755 2.667860 15 C 5.644671 6.003195 3.664294 4.248086 7.059190 16 H 5.806521 6.028181 4.048681 4.493410 7.077185 17 H 6.167622 6.399103 3.987514 4.841336 7.400786 18 H 6.172363 6.715800 4.307912 4.712972 7.791350 19 C 4.824867 3.737823 4.313912 4.887959 4.043187 20 H 5.044755 4.170367 4.024125 4.786144 4.685607 21 H 5.080520 3.995781 4.851430 5.186507 4.285779 22 H 5.548477 4.368125 5.088937 5.746331 4.451568 6 7 8 9 10 6 H 0.000000 7 H 3.143520 0.000000 8 H 3.296240 2.778226 0.000000 9 C 2.134852 2.873375 4.569966 0.000000 10 C 2.835753 3.515159 3.498694 3.337654 0.000000 11 O 2.661136 3.947723 5.416896 1.210739 3.406728 12 O 3.613904 3.395681 4.060344 3.426233 1.212511 13 O 3.218026 2.750229 5.064520 1.366718 4.379713 14 O 3.064066 4.673848 4.491824 3.724116 1.372392 15 C 4.466732 4.033965 6.475375 2.392933 5.370112 16 H 4.896145 4.205486 6.703159 2.774983 5.196421 17 H 4.569905 4.827556 7.032043 2.601899 5.705112 18 H 5.166914 4.315399 6.886111 3.235217 6.230518 19 C 4.144176 5.549804 5.829374 4.179973 2.405867 20 H 3.958697 5.379361 6.104795 3.544184 2.812569 21 H 4.861862 5.698249 6.065728 4.715116 2.586623 22 H 4.719611 6.497675 6.490156 5.009917 3.233966 11 12 13 14 15 11 O 0.000000 12 O 3.495154 0.000000 13 O 2.280798 4.210527 0.000000 14 O 3.391726 2.256498 4.977291 0.000000 15 C 2.711344 5.016500 1.447841 5.824172 0.000000 16 H 2.875558 4.626067 2.076950 5.684855 1.094893 17 H 2.551636 5.492507 2.096527 5.911822 1.095436 18 H 3.743421 5.851009 2.000089 6.794394 1.094919 19 C 3.483875 2.663558 5.363510 1.462664 5.876852 20 H 2.647562 2.901443 4.677070 2.079040 5.009941 21 H 4.119297 2.433692 5.749948 2.111688 6.204016 22 H 4.230195 3.678241 6.262438 2.005950 6.760488 16 17 18 19 20 16 H 0.000000 17 H 1.802253 0.000000 18 H 1.815433 1.815097 0.000000 19 C 5.544758 5.862253 6.927339 0.000000 20 H 4.687904 4.895841 6.089146 1.097946 0.000000 21 H 5.703128 6.327303 7.221538 1.094462 1.808003 22 H 6.485283 6.623385 7.828138 1.093762 1.819854 21 22 21 H 0.000000 22 H 1.818210 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3262773 0.7110389 0.5308042 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.6137060753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000001 -0.000029 0.000117 Rot= 1.000000 -0.000013 -0.000001 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.199156872223 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.64D-04 Max=5.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.07D-04 Max=1.19D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.42D-05 Max=2.20D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.22D-06 Max=3.94D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.07D-06 Max=6.22D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.81D-07 Max=1.41D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.84D-08 Max=2.63D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.48D-09 Max=3.38D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003492495 -0.000840118 -0.003717499 2 6 -0.008158945 0.003850175 0.006851541 3 6 0.001106574 -0.002582016 -0.001499138 4 6 -0.004278925 -0.003540458 -0.002507240 5 1 -0.000845982 0.000588993 0.001458582 6 1 0.000202936 -0.000391329 -0.000173727 7 1 -0.000668993 -0.000354994 0.000052046 8 1 0.000071195 -0.000080140 -0.000728453 9 6 0.004165327 -0.000613821 -0.000151497 10 6 -0.004780381 0.002508737 0.002048425 11 8 0.006096228 -0.001030926 -0.000568820 12 8 0.000402662 -0.000046893 -0.000671490 13 8 0.005909267 -0.001772207 0.000039677 14 8 -0.001870138 0.004052554 -0.000592440 15 6 0.003105915 -0.002231241 0.001732844 16 1 0.000129833 -0.000108667 0.000124041 17 1 0.000286299 -0.000229743 0.000188788 18 1 0.000271201 -0.000238290 0.000217381 19 6 0.001734323 0.002458565 -0.001641955 20 1 0.000219555 0.000406878 -0.000156914 21 1 0.000159863 0.000072074 -0.000138646 22 1 0.000234681 0.000122868 -0.000165505 ------------------------------------------------------------------- Cartesian Forces: Max 0.008158945 RMS 0.002417128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.001875016 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 4.85662 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902904 2.440254 -0.077980 2 6 0 -1.884237 1.520748 -0.148580 3 6 0 0.689271 0.907592 -0.783423 4 6 0 0.452943 1.892479 0.100470 5 1 0 -2.903371 1.760096 -0.457524 6 1 0 0.103284 0.797745 -1.709096 7 1 0 1.072222 2.160781 0.951627 8 1 0 -1.052320 3.506448 -0.225620 9 6 0 1.489912 -0.283358 -0.497864 10 6 0 -1.721319 0.124006 0.364989 11 8 0 1.139681 -1.427013 -0.686332 12 8 0 -1.318960 -0.177935 1.468204 13 8 0 2.662643 0.073451 0.106909 14 8 0 -2.201713 -0.821765 -0.505764 15 6 0 3.537419 -1.009408 0.506558 16 1 0 3.118904 -1.489151 1.397313 17 1 0 3.643940 -1.732273 -0.309560 18 1 0 4.479230 -0.494335 0.722242 19 6 0 -2.193651 -2.202202 -0.021751 20 1 0 -1.171951 -2.588988 -0.131615 21 1 0 -2.520847 -2.244560 1.021813 22 1 0 -2.897945 -2.693245 -0.699313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346659 0.000000 3 C 2.319854 2.720649 0.000000 4 C 1.473167 2.379626 1.344292 0.000000 5 H 2.146751 1.091498 3.706757 3.404956 0.000000 6 H 2.524043 2.628343 1.101053 2.143650 3.395958 7 H 2.244842 3.218812 2.174289 1.086260 4.236932 8 H 1.086689 2.154303 3.177788 2.230929 2.555369 9 C 3.649648 3.842093 1.463192 2.483460 4.845438 10 C 2.496203 1.497059 2.782769 2.815117 2.179579 11 O 4.415654 4.257060 2.379638 3.479899 5.153279 12 O 3.068990 2.412272 3.206428 3.049090 3.158283 13 O 4.283581 4.778500 2.320060 2.862111 5.843276 14 O 3.537043 2.390762 3.380171 3.844716 2.675941 15 C 5.653169 6.018742 3.667545 4.254392 7.076961 16 H 5.813058 6.039925 4.050074 4.497174 7.089839 17 H 6.175549 6.416292 3.990426 4.846588 7.421982 18 H 6.182194 6.731464 4.312333 4.721702 7.808784 19 C 4.818878 3.737938 4.308387 4.877070 4.048877 20 H 5.036718 4.171039 4.014358 4.772598 4.692394 21 H 5.076885 3.994075 4.847659 5.177586 4.286260 22 H 5.542478 4.369056 5.083426 5.735588 4.459903 6 7 8 9 10 6 H 0.000000 7 H 3.142635 0.000000 8 H 3.297453 2.776762 0.000000 9 C 2.135089 2.872160 4.571618 0.000000 10 C 2.843401 3.506632 3.498184 3.349995 0.000000 11 O 2.658893 3.944583 5.418133 1.210839 3.419980 12 O 3.615241 3.384405 4.063842 3.430204 1.212495 13 O 3.220682 2.756798 5.069220 1.366880 4.391843 14 O 3.063304 4.662427 4.486983 3.730690 1.372397 15 C 4.468580 4.040468 6.480335 2.393386 5.381356 16 H 4.896288 4.208271 6.707386 2.774752 5.205356 17 H 4.571207 4.833239 7.036058 2.602816 5.717237 18 H 5.170085 4.325501 6.892224 3.235613 6.241537 19 C 4.137962 5.536155 5.825193 4.180584 2.404976 20 H 3.947737 5.363770 6.097334 3.540563 2.812251 21 H 4.857937 5.685253 6.065208 4.716135 2.584718 22 H 4.713179 6.484551 6.485901 5.010133 3.233279 11 12 13 14 15 11 O 0.000000 12 O 3.499591 0.000000 13 O 2.280359 4.215386 0.000000 14 O 3.400566 2.256174 4.983848 0.000000 15 C 2.710448 5.020012 1.448288 5.830750 0.000000 16 H 2.874502 4.628061 2.077268 5.689998 1.094875 17 H 2.550775 5.496070 2.096910 5.919390 1.095413 18 H 3.742533 5.854534 2.000251 6.800750 1.094909 19 C 3.486214 2.661335 5.364582 1.462853 5.877672 20 H 2.646042 2.897275 4.674354 2.079296 5.008044 21 H 4.121361 2.432023 5.751417 2.111796 6.204328 22 H 4.231541 3.676698 6.262966 2.006150 6.760425 16 17 18 19 20 16 H 0.000000 17 H 1.802273 0.000000 18 H 1.815451 1.815163 0.000000 19 C 5.544856 5.863543 6.928035 0.000000 20 H 4.686011 4.894735 6.087075 1.097972 0.000000 21 H 5.702494 6.327685 7.221780 1.094476 1.807912 22 H 6.484455 6.623567 7.828074 1.093730 1.819947 21 22 21 H 0.000000 22 H 1.818185 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3281654 0.7086242 0.5298170 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.4675772706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000009 -0.000030 0.000099 Rot= 1.000000 -0.000014 0.000002 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200153321069 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.61D-04 Max=5.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.40D-05 Max=2.17D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.15D-06 Max=3.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.05D-06 Max=6.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.79D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.80D-08 Max=2.61D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.43D-09 Max=3.36D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003355754 -0.000834122 -0.003395089 2 6 -0.007517650 0.003524010 0.006331056 3 6 0.000915281 -0.002560776 -0.001418337 4 6 -0.004093236 -0.003345826 -0.002478196 5 1 -0.000762891 0.000536183 0.001327081 6 1 0.000189300 -0.000384964 -0.000167826 7 1 -0.000621073 -0.000326263 0.000024183 8 1 0.000046759 -0.000082782 -0.000658697 9 6 0.003932024 -0.000613678 -0.000118204 10 6 -0.004507877 0.002386290 0.002067665 11 8 0.006105326 -0.001125799 -0.000540166 12 8 0.000215871 -0.000030984 -0.000459872 13 8 0.005607227 -0.001610910 -0.000025096 14 8 -0.002058153 0.004060116 -0.000405824 15 6 0.002920625 -0.002081605 0.001628091 16 1 0.000118083 -0.000098600 0.000115237 17 1 0.000269176 -0.000216001 0.000178547 18 1 0.000255093 -0.000224436 0.000206307 19 6 0.001723359 0.002437801 -0.001718697 20 1 0.000220709 0.000414603 -0.000167741 21 1 0.000158811 0.000054951 -0.000146372 22 1 0.000238990 0.000122793 -0.000178051 ------------------------------------------------------------------- Cartesian Forces: Max 0.007517650 RMS 0.002296445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.001838949 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 5.03007 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907472 2.439112 -0.082551 2 6 0 -1.894418 1.525444 -0.139997 3 6 0 0.690441 0.903994 -0.785371 4 6 0 0.447313 1.887894 0.097008 5 1 0 -2.916159 1.768796 -0.436452 6 1 0 0.106294 0.791336 -1.711858 7 1 0 1.062245 2.155558 0.951918 8 1 0 -1.051710 3.505297 -0.236182 9 6 0 1.495300 -0.284225 -0.498012 10 6 0 -1.727493 0.127287 0.367888 11 8 0 1.146132 -1.428250 -0.686889 12 8 0 -1.318821 -0.177962 1.467845 13 8 0 2.668413 0.071835 0.106851 14 8 0 -2.203983 -0.817476 -0.506099 15 6 0 3.541408 -1.012233 0.508779 16 1 0 3.120787 -1.490730 1.399190 17 1 0 3.648319 -1.735783 -0.306654 18 1 0 4.483388 -0.497981 0.725613 19 6 0 -2.191234 -2.198789 -0.024226 20 1 0 -1.168202 -2.582000 -0.134524 21 1 0 -2.518207 -2.243790 1.019313 22 1 0 -2.893918 -2.691202 -0.702415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346161 0.000000 3 C 2.324623 2.735727 0.000000 4 C 1.473610 2.381437 1.343787 0.000000 5 H 2.146950 1.091358 3.725211 3.407596 0.000000 6 H 2.529334 2.648114 1.101045 2.142599 3.423056 7 H 2.242837 3.214215 2.173205 1.086580 4.231413 8 H 1.086810 2.153885 3.178596 2.230264 2.555722 9 C 3.655474 3.859179 1.463638 2.484034 4.866175 10 C 2.493966 1.496882 2.789209 2.811208 2.180468 11 O 4.420294 4.274148 2.378385 3.478455 5.175522 12 O 3.069530 2.412066 3.206984 3.044040 3.157167 13 O 4.292648 4.795137 2.323988 2.869051 5.861937 14 O 3.530680 2.391472 3.379223 3.835640 2.683440 15 C 5.661625 6.033981 3.670799 4.260718 7.094207 16 H 5.819458 6.051337 4.051369 4.500916 7.102029 17 H 6.183462 6.433141 3.993323 4.851847 7.442533 18 H 6.192013 6.746846 4.316833 4.730481 7.825725 19 C 4.812647 3.737836 4.302401 4.865964 4.054279 20 H 5.028145 4.171153 4.003787 4.758513 4.698504 21 H 5.073277 3.992523 4.843641 5.168729 4.287011 22 H 5.536273 4.369831 5.077396 5.724598 4.467977 6 7 8 9 10 6 H 0.000000 7 H 3.141759 0.000000 8 H 3.299117 2.775281 0.000000 9 C 2.135321 2.870954 4.573433 0.000000 10 C 2.851154 3.498230 3.497504 3.362369 0.000000 11 O 2.656763 3.941624 5.419735 1.210944 3.433652 12 O 3.616767 3.373569 4.067118 3.434409 1.212475 13 O 3.223328 2.763298 5.074017 1.367052 4.403998 14 O 3.062599 4.651128 4.481847 3.737529 1.372397 15 C 4.470359 4.046916 6.485351 2.393780 5.392558 16 H 4.896286 4.211064 6.711517 2.774390 5.214152 17 H 4.572403 4.838834 7.040181 2.603676 5.729345 18 H 5.173255 4.335516 6.898448 3.235988 6.252517 19 C 4.131293 5.522529 5.820655 4.180977 2.404046 20 H 3.935952 5.347869 6.089259 3.536402 2.811665 21 H 4.853792 5.672605 6.064559 4.717034 2.582942 22 H 4.706200 6.471409 6.481335 5.010046 3.232643 11 12 13 14 15 11 O 0.000000 12 O 3.504581 0.000000 13 O 2.279828 4.220513 0.000000 14 O 3.410132 2.255869 4.990674 0.000000 15 C 2.709251 5.023708 1.448748 5.837588 0.000000 16 H 2.873132 4.630139 2.077593 5.695312 1.094858 17 H 2.549528 5.499830 2.097304 5.927268 1.095392 18 H 3.741369 5.858238 2.000423 6.807359 1.094897 19 C 3.488677 2.659158 5.365546 1.463007 5.878367 20 H 2.644312 2.893038 4.671264 2.079532 5.005840 21 H 4.123543 2.430505 5.752889 2.111869 6.204540 22 H 4.232883 3.675233 6.263291 2.006340 6.760130 16 17 18 19 20 16 H 0.000000 17 H 1.802289 0.000000 18 H 1.815473 1.815233 0.000000 19 C 5.544820 5.864684 6.928607 0.000000 20 H 4.683863 4.893320 6.084689 1.098004 0.000000 21 H 5.701724 6.327899 7.221942 1.094491 1.807827 22 H 6.483406 6.623467 7.827780 1.093698 1.820034 21 22 21 H 0.000000 22 H 1.818154 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3301381 0.7061788 0.5288319 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.3222467536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000018 -0.000031 0.000081 Rot= 1.000000 -0.000016 0.000004 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201094589177 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.59D-04 Max=5.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.06D-04 Max=1.14D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.37D-05 Max=2.14D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.09D-06 Max=3.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.04D-06 Max=5.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.77D-07 Max=1.35D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.77D-08 Max=2.59D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=3.32D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003203143 -0.000829401 -0.003103795 2 6 -0.006918634 0.003224059 0.005841814 3 6 0.000747034 -0.002534633 -0.001336149 4 6 -0.003892444 -0.003166174 -0.002431845 5 1 -0.000687896 0.000488232 0.001205821 6 1 0.000174364 -0.000378380 -0.000159822 7 1 -0.000574238 -0.000299811 0.000000455 8 1 0.000027823 -0.000084703 -0.000596903 9 6 0.003709553 -0.000614006 -0.000096097 10 6 -0.004247621 0.002264863 0.002075988 11 8 0.006086275 -0.001208846 -0.000511923 12 8 0.000037583 -0.000008615 -0.000260407 13 8 0.005305223 -0.001448059 -0.000080100 14 8 -0.002228401 0.004041611 -0.000228166 15 6 0.002740079 -0.001926266 0.001523743 16 1 0.000107183 -0.000088443 0.000106512 17 1 0.000252419 -0.000201574 0.000168134 18 1 0.000239433 -0.000210092 0.000195086 19 6 0.001705528 0.002400776 -0.001790476 20 1 0.000220577 0.000419695 -0.000177761 21 1 0.000157120 0.000037521 -0.000153913 22 1 0.000242183 0.000122247 -0.000190197 ------------------------------------------------------------------- Cartesian Forces: Max 0.006918634 RMS 0.002181808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 70 Maximum DWI gradient std dev = 0.001802930 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 5.20352 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912070 2.437910 -0.086978 2 6 0 -1.904331 1.529988 -0.131620 3 6 0 0.691445 0.900229 -0.787309 4 6 0 0.441663 1.883299 0.093426 5 1 0 -2.928376 1.777185 -0.416194 6 1 0 0.109204 0.784674 -1.714630 7 1 0 1.052500 2.150477 0.951829 8 1 0 -1.051352 3.504030 -0.246328 9 6 0 1.500679 -0.285143 -0.498143 10 6 0 -1.733650 0.130581 0.370961 11 8 0 1.152922 -1.429645 -0.687446 12 8 0 -1.318868 -0.177962 1.467681 13 8 0 2.674181 0.070306 0.106734 14 8 0 -2.206566 -0.812971 -0.506261 15 6 0 3.545366 -1.014988 0.510974 16 1 0 3.122594 -1.492221 1.401024 17 1 0 3.652661 -1.739236 -0.303765 18 1 0 4.487517 -0.501579 0.728980 19 6 0 -2.188709 -2.195243 -0.026949 20 1 0 -1.164237 -2.574541 -0.137774 21 1 0 -2.515451 -2.243287 1.016545 22 1 0 -2.889612 -2.689057 -0.705911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345696 0.000000 3 C 2.329418 2.750378 0.000000 4 C 1.474019 2.383099 1.343321 0.000000 5 H 2.147191 1.091218 3.742978 3.410005 0.000000 6 H 2.534846 2.667534 1.101037 2.141629 3.449335 7 H 2.240819 3.209629 2.172114 1.086904 4.225897 8 H 1.086924 2.153503 3.179588 2.229640 2.556182 9 C 3.661343 3.875968 1.464098 2.484675 4.886352 10 C 2.491680 1.496683 2.795538 2.807318 2.181351 11 O 4.425238 4.291290 2.377235 3.477247 5.197532 12 O 3.070054 2.411975 3.207621 3.039218 3.156280 13 O 4.301659 4.811471 2.327945 2.875980 5.880097 14 O 3.524165 2.391894 3.378240 3.826566 2.690359 15 C 5.669990 6.048887 3.674026 4.267012 7.110922 16 H 5.825684 6.062402 4.052544 4.504592 7.113757 17 H 6.191309 6.449621 3.996172 4.857060 7.462433 18 H 6.201767 6.761924 4.321384 4.739252 7.842171 19 C 4.806195 3.737535 4.295973 4.854673 4.059409 20 H 5.019047 4.170724 3.992428 4.743913 4.703959 21 H 5.069733 3.991159 4.839397 5.159979 4.288058 22 H 5.529878 4.370461 5.070856 5.713386 4.475798 6 7 8 9 10 6 H 0.000000 7 H 3.140896 0.000000 8 H 3.301167 2.773784 0.000000 9 C 2.135544 2.869761 4.575381 0.000000 10 C 2.858958 3.489988 3.496675 3.374767 0.000000 11 O 2.654743 3.938855 5.421675 1.211055 3.447728 12 O 3.618447 3.363200 4.070192 3.438865 1.212450 13 O 3.225957 2.769683 5.078850 1.367234 4.416155 14 O 3.061930 4.639995 4.476447 3.744640 1.372391 15 C 4.472058 4.053259 6.490366 2.394105 5.403697 16 H 4.896128 4.213825 6.715514 2.773893 5.222798 17 H 4.573483 4.844297 7.044351 2.604457 5.741412 18 H 5.176417 4.345389 6.904723 3.236337 6.263443 19 C 4.124146 5.508967 5.815791 4.181158 2.403095 20 H 3.923322 5.331693 6.080589 3.531711 2.810823 21 H 4.849400 5.660355 6.063834 4.717828 2.581325 22 H 4.698641 6.458285 6.476477 5.009653 3.232068 11 12 13 14 15 11 O 0.000000 12 O 3.510132 0.000000 13 O 2.279211 4.225903 0.000000 14 O 3.420421 2.255590 4.997763 0.000000 15 C 2.707755 5.027591 1.449219 5.844681 0.000000 16 H 2.871451 4.632311 2.077920 5.700795 1.094841 17 H 2.547892 5.503789 2.097707 5.935445 1.095375 18 H 3.739932 5.862125 2.000607 6.814215 1.094881 19 C 3.491260 2.657059 5.366403 1.463125 5.878944 20 H 2.642377 2.888769 4.667811 2.079751 5.003343 21 H 4.125841 2.429177 5.754368 2.111907 6.204661 22 H 4.234212 3.673872 6.263408 2.006518 6.759605 16 17 18 19 20 16 H 0.000000 17 H 1.802302 0.000000 18 H 1.815497 1.815307 0.000000 19 C 5.544663 5.865678 6.929063 0.000000 20 H 4.681478 4.891605 6.082003 1.098040 0.000000 21 H 5.700831 6.327945 7.222035 1.094507 1.807750 22 H 6.482146 6.623083 7.827261 1.093667 1.820113 21 22 21 H 0.000000 22 H 1.818120 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3321905 0.7037069 0.5278497 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.1778219203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000028 -0.000032 0.000062 Rot= 1.000000 -0.000018 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201983988314 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.57D-04 Max=5.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.05D-04 Max=1.12D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.35D-05 Max=2.11D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.02D-06 Max=3.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.03D-06 Max=5.83D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.74D-07 Max=1.32D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.74D-08 Max=2.56D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.33D-09 Max=3.50D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003037004 -0.000825448 -0.002841810 2 6 -0.006359447 0.002950092 0.005384715 3 6 0.000599316 -0.002504369 -0.001253898 4 6 -0.003680227 -0.003000360 -0.002370905 5 1 -0.000620127 0.000445114 0.001094529 6 1 0.000158591 -0.000371486 -0.000150283 7 1 -0.000528734 -0.000275589 -0.000019521 8 1 0.000013813 -0.000086097 -0.000542520 9 6 0.003497198 -0.000614786 -0.000083160 10 6 -0.004002035 0.002145562 0.002074775 11 8 0.006040647 -0.001280031 -0.000485093 12 8 -0.000131755 0.000018487 -0.000074084 13 8 0.005004972 -0.001286082 -0.000125969 14 8 -0.002379321 0.003998766 -0.000061066 15 6 0.002566424 -0.001766672 0.001420929 16 1 0.000097306 -0.000078266 0.000097989 17 1 0.000236325 -0.000186621 0.000157701 18 1 0.000224325 -0.000195230 0.000183831 19 6 0.001681376 0.002349354 -0.001856362 20 1 0.000219207 0.000422272 -0.000186858 21 1 0.000154885 0.000020083 -0.000161185 22 1 0.000244265 0.000121305 -0.000201756 ------------------------------------------------------------------- Cartesian Forces: Max 0.006359447 RMS 0.002073009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 70 Maximum DWI gradient std dev = 0.001768847 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 5.37697 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916664 2.436644 -0.091270 2 6 0 -1.913969 1.534384 -0.123454 3 6 0 0.692288 0.896297 -0.789231 4 6 0 0.436027 1.878691 0.089742 5 1 0 -2.940038 1.785285 -0.396741 6 1 0 0.111982 0.777758 -1.717378 7 1 0 1.043023 2.145533 0.951380 8 1 0 -1.051192 3.502651 -0.256102 9 6 0 1.506041 -0.286116 -0.498268 10 6 0 -1.739789 0.133880 0.374205 11 8 0 1.160037 -1.431198 -0.688006 12 8 0 -1.319113 -0.177928 1.467719 13 8 0 2.679930 0.068879 0.106561 14 8 0 -2.209465 -0.808267 -0.506241 15 6 0 3.549285 -1.017648 0.513136 16 1 0 3.124330 -1.493608 1.402808 17 1 0 3.656960 -1.742604 -0.300903 18 1 0 4.491607 -0.505100 0.732331 19 6 0 -2.186080 -2.191583 -0.029928 20 1 0 -1.160068 -2.566630 -0.141376 21 1 0 -2.512586 -2.243082 1.013492 22 1 0 -2.885032 -2.686814 -0.709822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345261 0.000000 3 C 2.334212 2.764596 0.000000 4 C 1.474399 2.384635 1.342893 0.000000 5 H 2.147469 1.091079 3.760072 3.412214 0.000000 6 H 2.540521 2.686551 1.101028 2.140734 3.474769 7 H 2.238803 3.205086 2.171022 1.087230 4.220425 8 H 1.087032 2.153150 3.180728 2.229053 2.556729 9 C 3.667229 3.892451 1.464566 2.485372 4.905979 10 C 2.489362 1.496467 2.801760 2.803473 2.182222 11 O 4.430461 4.308469 2.376188 3.476269 5.219311 12 O 3.070570 2.411991 3.208351 3.034637 3.155600 13 O 4.310561 4.827475 2.331906 2.882846 5.897745 14 O 3.517525 2.392041 3.377246 3.817534 2.696709 15 C 5.678217 6.063437 3.677197 4.273221 7.127105 16 H 5.831705 6.073111 4.053580 4.508161 7.125032 17 H 6.199040 6.465709 3.998943 4.862180 7.481682 18 H 6.211407 6.776671 4.325955 4.747958 7.858117 19 C 4.799548 3.737060 4.289120 4.843232 4.064293 20 H 5.009442 4.169773 3.980302 4.728828 4.708787 21 H 5.066290 3.990017 4.834949 5.151373 4.289430 22 H 5.523305 4.370961 5.063813 5.701979 4.483382 6 7 8 9 10 6 H 0.000000 7 H 3.140051 0.000000 8 H 3.303535 2.772277 0.000000 9 C 2.135757 2.868586 4.577427 0.000000 10 C 2.866767 3.481942 3.495722 3.387184 0.000000 11 O 2.652831 3.936278 5.423923 1.211170 3.462189 12 O 3.620250 3.353322 4.073083 3.443589 1.212421 13 O 3.228563 2.775910 5.083659 1.367426 4.428292 14 O 3.061282 4.629068 4.470815 3.752025 1.372378 15 C 4.473670 4.059449 6.495323 2.394352 5.414760 16 H 4.895805 4.216513 6.719344 2.773263 5.231290 17 H 4.574439 4.849587 7.048504 2.605142 5.753422 18 H 5.179566 4.355062 6.910983 3.236654 6.274300 19 C 4.116499 5.495512 5.810630 4.181137 2.402140 20 H 3.909837 5.315281 6.071342 3.526508 2.809743 21 H 4.844738 5.648554 6.063084 4.718527 2.579894 22 H 4.690471 6.445214 6.471345 5.008955 3.231564 11 12 13 14 15 11 O 0.000000 12 O 3.516251 0.000000 13 O 2.278518 4.231549 0.000000 14 O 3.431417 2.255342 5.005107 0.000000 15 C 2.705970 5.031666 1.449698 5.852023 0.000000 16 H 2.869468 4.634589 2.078248 5.706446 1.094825 17 H 2.545869 5.507953 2.098115 5.943912 1.095361 18 H 3.738231 5.866200 2.000803 6.821314 1.094861 19 C 3.493959 2.655067 5.367157 1.463210 5.879410 20 H 2.640246 2.884506 4.664008 2.079952 5.000574 21 H 4.128245 2.428077 5.755859 2.111910 6.204702 22 H 4.235520 3.672640 6.263316 2.006682 6.758859 16 17 18 19 20 16 H 0.000000 17 H 1.802311 0.000000 18 H 1.815525 1.815385 0.000000 19 C 5.544399 5.866527 6.929413 0.000000 20 H 4.678883 4.889604 6.079037 1.098081 0.000000 21 H 5.699834 6.327829 7.222074 1.094524 1.807680 22 H 6.480693 6.622417 7.826524 1.093637 1.820186 21 22 21 H 0.000000 22 H 1.818082 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3343161 0.7012128 0.5268712 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.0343695625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000037 -0.000032 0.000042 Rot= 1.000000 -0.000019 0.000009 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202824675718 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.55D-04 Max=5.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.04D-04 Max=1.10D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.33D-05 Max=2.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.96D-06 Max=3.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.01D-06 Max=5.67D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.72D-07 Max=1.30D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.71D-08 Max=2.54D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.29D-09 Max=3.73D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002860006 -0.000821863 -0.002606874 2 6 -0.005837716 0.002701321 0.004959891 3 6 0.000469913 -0.002470625 -0.001172770 4 6 -0.003460107 -0.002847226 -0.002298122 5 1 -0.000558794 0.000406676 0.000992814 6 1 0.000142375 -0.000364242 -0.000139703 7 1 -0.000484768 -0.000253501 -0.000036147 8 1 0.000004118 -0.000087104 -0.000494884 9 6 0.003294372 -0.000616092 -0.000077556 10 6 -0.003772427 0.002029314 0.002065181 11 8 0.005970228 -0.001339669 -0.000460519 12 8 -0.000292052 0.000048587 0.000098453 13 8 0.004707977 -0.001127230 -0.000163384 14 8 -0.002509784 0.003933836 0.000094233 15 6 0.002401466 -0.001604186 0.001320644 16 1 0.000088592 -0.000068142 0.000089777 17 1 0.000221152 -0.000171294 0.000147386 18 1 0.000209855 -0.000179831 0.000172641 19 6 0.001651496 0.002285764 -0.001915482 20 1 0.000216658 0.000422508 -0.000194933 21 1 0.000152203 0.000002941 -0.000168102 22 1 0.000245249 0.000120057 -0.000212542 ------------------------------------------------------------------- Cartesian Forces: Max 0.005970228 RMS 0.001969810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 70 Maximum DWI gradient std dev = 0.001738631 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 5.55042 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921221 2.435311 -0.095438 2 6 0 -1.923323 1.538639 -0.115502 3 6 0 0.692977 0.892198 -0.791129 4 6 0 0.430439 1.874064 0.085977 5 1 0 -2.951159 1.793121 -0.378079 6 1 0 0.114596 0.770591 -1.720071 7 1 0 1.033852 2.140720 0.950596 8 1 0 -1.051174 3.501160 -0.265552 9 6 0 1.511382 -0.287147 -0.498394 10 6 0 -1.745911 0.137179 0.377613 11 8 0 1.167458 -1.432910 -0.688569 12 8 0 -1.319568 -0.177854 1.467965 13 8 0 2.685640 0.067566 0.106336 14 8 0 -2.212680 -0.803386 -0.506033 15 6 0 3.553163 -1.020188 0.515258 16 1 0 3.126006 -1.494876 1.404536 17 1 0 3.661217 -1.745858 -0.298080 18 1 0 4.495651 -0.508513 0.735654 19 6 0 -2.183355 -2.187827 -0.033171 20 1 0 -1.155707 -2.558288 -0.145336 21 1 0 -2.509619 -2.243203 1.010143 22 1 0 -2.880183 -2.684473 -0.714166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344853 0.000000 3 C 2.338978 2.778378 0.000000 4 C 1.474753 2.386064 1.342499 0.000000 5 H 2.147776 1.090942 3.776506 3.414251 0.000000 6 H 2.546299 2.705116 1.101020 2.139911 3.499338 7 H 2.236801 3.200616 2.169933 1.087556 4.215034 8 H 1.087134 2.152823 3.181977 2.228496 2.557343 9 C 3.673106 3.908618 1.465037 2.486113 4.925064 10 C 2.487027 1.496238 2.807880 2.799700 2.183080 11 O 4.435934 4.325671 2.375242 3.475513 5.240866 12 O 3.071081 2.412102 3.209183 3.030310 3.155108 13 O 4.319303 4.843120 2.335844 2.889598 5.914871 14 O 3.510786 2.391930 3.376260 3.808582 2.702512 15 C 5.686258 6.077611 3.680289 4.279297 7.142756 16 H 5.837493 6.083457 4.054466 4.511588 7.135865 17 H 6.206607 6.481384 4.001610 4.867161 7.500285 18 H 6.220878 6.791062 4.330518 4.756543 7.873557 19 C 4.792730 3.736435 4.281862 4.831674 4.068959 20 H 4.999351 4.168326 3.967435 4.713291 4.713022 21 H 5.062984 3.989129 4.830315 5.142948 4.291157 22 H 5.516570 4.371345 5.056281 5.690405 4.490750 6 7 8 9 10 6 H 0.000000 7 H 3.139227 0.000000 8 H 3.306154 2.770766 0.000000 9 C 2.135957 2.867429 4.579539 0.000000 10 C 2.874540 3.474128 3.494666 3.399617 0.000000 11 O 2.651024 3.933897 5.426446 1.211289 3.477016 12 O 3.622147 3.343956 4.075814 3.448593 1.212387 13 O 3.231141 2.781933 5.088384 1.367627 4.440392 14 O 3.060639 4.618388 4.464980 3.759681 1.372358 15 C 4.475190 4.065439 6.500167 2.394517 5.425738 16 H 4.895313 4.219091 6.722975 2.772501 5.239632 17 H 4.575270 4.854661 7.052580 2.605716 5.765364 18 H 5.182696 4.364481 6.917165 3.236934 6.285079 19 C 4.108340 5.482202 5.805205 4.180921 2.401198 20 H 3.895498 5.298671 6.061542 3.520809 2.808444 21 H 4.839786 5.637243 6.062356 4.719140 2.578674 22 H 4.681669 6.432231 6.465956 5.007951 3.231141 11 12 13 14 15 11 O 0.000000 12 O 3.522939 0.000000 13 O 2.277758 4.237447 0.000000 14 O 3.443102 2.255130 5.012694 0.000000 15 C 2.703910 5.035939 1.450180 5.859607 0.000000 16 H 2.867200 4.636992 2.078573 5.712268 1.094809 17 H 2.543473 5.512329 2.098526 5.952660 1.095350 18 H 3.736281 5.870468 2.001012 6.828649 1.094838 19 C 3.496769 2.653211 5.367809 1.463262 5.879779 20 H 2.637930 2.880288 4.659871 2.080138 4.997559 21 H 4.130749 2.427239 5.757364 2.111879 6.204676 22 H 4.236799 3.671561 6.263013 2.006830 6.757905 16 17 18 19 20 16 H 0.000000 17 H 1.802316 0.000000 18 H 1.815556 1.815464 0.000000 19 C 5.544050 5.867242 6.929669 0.000000 20 H 4.676111 4.887343 6.075819 1.098127 0.000000 21 H 5.698755 6.327560 7.222071 1.094540 1.807619 22 H 6.479070 6.621483 7.825581 1.093609 1.820250 21 22 21 H 0.000000 22 H 1.818042 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3365077 0.6987009 0.5258973 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.8919229603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000047 -0.000031 0.000021 Rot= 1.000000 -0.000021 0.000011 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203619645360 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.54D-04 Max=4.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.08D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.31D-05 Max=2.06D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.90D-06 Max=3.38D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.00D-06 Max=5.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.70D-07 Max=1.27D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.68D-08 Max=2.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.25D-09 Max=3.90D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002675020 -0.000818314 -0.002396432 2 6 -0.005351208 0.002476563 0.004566811 3 6 0.000356906 -0.002433981 -0.001093786 4 6 -0.003235381 -0.002705627 -0.002216151 5 1 -0.000503197 0.000372665 0.000900189 6 1 0.000126056 -0.000356651 -0.000128495 7 1 -0.000442512 -0.000233427 -0.000049822 8 1 -0.000001888 -0.000087828 -0.000453263 9 6 0.003100541 -0.000618036 -0.000077706 10 6 -0.003559154 0.001916791 0.002048196 11 8 0.005877010 -0.001388349 -0.000438861 12 8 -0.000443462 0.000080030 0.000256881 13 8 0.004415556 -0.000973510 -0.000193050 14 8 -0.002619103 0.003849456 0.000236776 15 6 0.002246668 -0.001440097 0.001223740 16 1 0.000081145 -0.000058138 0.000081967 17 1 0.000207112 -0.000155735 0.000137311 18 1 0.000196090 -0.000163896 0.000161602 19 6 0.001616505 0.002212470 -0.001967042 20 1 0.000213008 0.000420606 -0.000201906 21 1 0.000149170 -0.000013602 -0.000174579 22 1 0.000245158 0.000118610 -0.000222381 ------------------------------------------------------------------- Cartesian Forces: Max 0.005877010 RMS 0.001871966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 70 Maximum DWI gradient std dev = 0.001714463 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 5.72387 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925707 2.433908 -0.099494 2 6 0 -1.932384 1.542763 -0.107762 3 6 0 0.693520 0.887932 -0.792999 4 6 0 0.424931 1.869413 0.082149 5 1 0 -2.961751 1.800722 -0.360190 6 1 0 0.117019 0.763179 -1.722683 7 1 0 1.025018 2.136032 0.949497 8 1 0 -1.051246 3.499557 -0.274721 9 6 0 1.516693 -0.288240 -0.498532 10 6 0 -1.752020 0.140471 0.381181 11 8 0 1.175164 -1.434777 -0.689138 12 8 0 -1.320243 -0.177733 1.468425 13 8 0 2.691293 0.066377 0.106064 14 8 0 -2.216210 -0.798349 -0.505635 15 6 0 3.556999 -1.022583 0.517333 16 1 0 3.127634 -1.496007 1.406203 17 1 0 3.665434 -1.748971 -0.295304 18 1 0 4.499646 -0.511780 0.738937 19 6 0 -2.180541 -2.183994 -0.036683 20 1 0 -1.151169 -2.549539 -0.149660 21 1 0 -2.506556 -2.243673 1.006487 22 1 0 -2.875076 -2.682037 -0.718957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344472 0.000000 3 C 2.343690 2.791723 0.000000 4 C 1.475084 2.387405 1.342136 0.000000 5 H 2.148106 1.090807 3.792296 3.416138 0.000000 6 H 2.552127 2.723191 1.101013 2.139155 3.523025 7 H 2.234825 3.196247 2.168856 1.087880 4.209756 8 H 1.087232 2.152516 3.183301 2.227964 2.558002 9 C 3.678945 3.924462 1.465506 2.486886 4.943618 10 C 2.484692 1.496000 2.813905 2.796029 2.183921 11 O 4.441628 4.342878 2.374394 3.474968 5.262198 12 O 3.071595 2.412299 3.210128 3.026252 3.154785 13 O 4.327833 4.858376 2.339736 2.896188 5.931463 14 O 3.503974 2.391582 3.375300 3.799747 2.707796 15 C 5.694072 6.091392 3.683279 4.285192 7.157876 16 H 5.843023 6.093438 4.055190 4.514839 7.146270 17 H 6.213967 6.496633 4.004152 4.871964 7.518252 18 H 6.230128 6.805075 4.335045 4.764950 7.888485 19 C 4.785767 3.735686 4.274221 4.820033 4.073440 20 H 4.988796 4.166411 3.953855 4.697336 4.716705 21 H 5.059845 3.988523 4.825513 5.134734 4.293267 22 H 5.509688 4.371631 5.048271 5.678690 4.497928 6 7 8 9 10 6 H 0.000000 7 H 3.138428 0.000000 8 H 3.308957 2.769257 0.000000 9 C 2.136145 2.866292 4.581682 0.000000 10 C 2.882241 3.466582 3.493530 3.412063 0.000000 11 O 2.649320 3.931710 5.429207 1.211412 3.492191 12 O 3.624115 3.335123 4.078404 3.453888 1.212347 13 O 3.233688 2.787708 5.092967 1.367836 4.452439 14 O 3.059989 4.607989 4.458975 3.767602 1.372333 15 C 4.476615 4.071184 6.504846 2.394596 5.436627 16 H 4.894655 4.221525 6.726381 2.771615 5.247834 17 H 4.575976 4.859482 7.056524 2.606170 5.777234 18 H 5.185799 4.373589 6.923202 3.237176 6.295773 19 C 4.099659 5.469075 5.799545 4.180517 2.400287 20 H 3.880310 5.281904 6.051214 3.514637 2.806950 21 H 4.834529 5.626462 6.061692 4.719675 2.577688 22 H 4.672217 6.419366 6.460326 5.006644 3.230806 11 12 13 14 15 11 O 0.000000 12 O 3.530197 0.000000 13 O 2.276940 4.243588 0.000000 14 O 3.455449 2.254957 5.020509 0.000000 15 C 2.701594 5.040420 1.450663 5.867425 0.000000 16 H 2.864672 4.639540 2.078893 5.718262 1.094794 17 H 2.540722 5.516929 2.098937 5.961682 1.095343 18 H 3.734100 5.874934 2.001233 6.836212 1.094811 19 C 3.499682 2.651517 5.368362 1.463284 5.880065 20 H 2.635442 2.876152 4.655419 2.080311 4.994328 21 H 4.133342 2.426691 5.758882 2.111817 6.204597 22 H 4.238041 3.670652 6.262500 2.006961 6.756758 16 17 18 19 20 16 H 0.000000 17 H 1.802317 0.000000 18 H 1.815588 1.815545 0.000000 19 C 5.543642 5.867840 6.929847 0.000000 20 H 4.673200 4.884853 6.072378 1.098177 0.000000 21 H 5.697620 6.327152 7.222042 1.094555 1.807568 22 H 6.477307 6.620300 7.824448 1.093583 1.820305 21 22 21 H 0.000000 22 H 1.818001 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3387572 0.6961754 0.5249286 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.7504893036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000057 -0.000030 0.000001 Rot= 1.000000 -0.000023 0.000013 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204371726393 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.14D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.52D-04 Max=4.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.07D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.29D-05 Max=2.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.84D-06 Max=3.33D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.92D-07 Max=5.58D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 48 RMS=1.68D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.65D-08 Max=2.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.21D-09 Max=3.91D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002484952 -0.000814523 -0.002207780 2 6 -0.004897841 0.002274288 0.004204436 3 6 0.000258576 -0.002394939 -0.001017794 4 6 -0.003009099 -0.002574460 -0.002127495 5 1 -0.000452717 0.000342748 0.000816101 6 1 0.000109919 -0.000348739 -0.000117005 7 1 -0.000402099 -0.000215226 -0.000060934 8 1 -0.000004825 -0.000088335 -0.000416888 9 6 0.002915279 -0.000620761 -0.000082252 10 6 -0.003361854 0.001808492 0.002024620 11 8 0.005763167 -0.001426868 -0.000420598 12 8 -0.000586286 0.000111294 0.000401202 13 8 0.004128847 -0.000826661 -0.000215686 14 8 -0.002706981 0.003748503 0.000365867 15 6 0.002103126 -0.001275612 0.001130920 16 1 0.000075032 -0.000048317 0.000074634 17 1 0.000194371 -0.000140080 0.000127578 18 1 0.000183083 -0.000147443 0.000150791 19 6 0.001577012 0.002132032 -0.002010358 20 1 0.000208344 0.000416793 -0.000207714 21 1 0.000145876 -0.000029256 -0.000180532 22 1 0.000244021 0.000117067 -0.000231113 ------------------------------------------------------------------- Cartesian Forces: Max 0.005763167 RMS 0.001779236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 70 Maximum DWI gradient std dev = 0.001698459 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 5.89732 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930091 2.432432 -0.103446 2 6 0 -1.941143 1.546763 -0.100234 3 6 0 0.693922 0.883501 -0.794835 4 6 0 0.419534 1.864736 0.078275 5 1 0 -2.971824 1.808121 -0.343050 6 1 0 0.119225 0.755527 -1.725190 7 1 0 1.016555 2.131459 0.948105 8 1 0 -1.051355 3.497842 -0.283652 9 6 0 1.521967 -0.289401 -0.498689 10 6 0 -1.758122 0.143753 0.384902 11 8 0 1.183133 -1.436798 -0.689716 12 8 0 -1.321151 -0.177562 1.469102 13 8 0 2.696868 0.065321 0.105750 14 8 0 -2.220047 -0.793177 -0.505043 15 6 0 3.560794 -1.024807 0.519356 16 1 0 3.129234 -1.496986 1.407808 17 1 0 3.669622 -1.751911 -0.292583 18 1 0 4.503586 -0.514861 0.742168 19 6 0 -2.177645 -2.180099 -0.040466 20 1 0 -1.146471 -2.540407 -0.154346 21 1 0 -2.503402 -2.244508 1.002517 22 1 0 -2.869722 -2.679505 -0.724202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344116 0.000000 3 C 2.348323 2.804631 0.000000 4 C 1.475394 2.388675 1.341802 0.000000 5 H 2.148453 1.090675 3.807457 3.417898 0.000000 6 H 2.557954 2.740740 1.101006 2.138461 3.545822 7 H 2.232885 3.192000 2.167794 1.088200 4.204616 8 H 1.087326 2.152226 3.184663 2.227452 2.558688 9 C 3.684722 3.939974 1.465967 2.487680 4.961651 10 C 2.482372 1.495758 2.819844 2.792487 2.184745 11 O 4.447512 4.360071 2.373639 3.474625 5.283308 12 O 3.072117 2.412572 3.211197 3.022477 3.154608 13 O 4.336105 4.873218 2.343558 2.902568 5.947508 14 O 3.497116 2.391020 3.374380 3.791061 2.712594 15 C 5.701617 6.104767 3.686149 4.290866 7.172470 16 H 5.848276 6.103058 4.055749 4.517887 7.156266 17 H 6.221082 6.511447 4.006551 4.876551 7.535595 18 H 6.239106 6.818685 4.339509 4.773125 7.902892 19 C 4.778682 3.734837 4.266218 4.808340 4.077767 20 H 4.977804 4.164059 3.939596 4.681001 4.719875 21 H 5.056899 3.988224 4.820559 5.126759 4.295786 22 H 5.502673 4.371834 5.039798 5.666860 4.504941 6 7 8 9 10 6 H 0.000000 7 H 3.137658 0.000000 8 H 3.311885 2.767757 0.000000 9 C 2.136320 2.865173 4.583824 0.000000 10 C 2.889842 3.459336 3.492334 3.424520 0.000000 11 O 2.647715 3.929715 5.432173 1.211537 3.507694 12 O 3.626133 3.326844 4.080874 3.459485 1.212302 13 O 3.236197 2.793196 5.097354 1.368052 4.464416 14 O 3.059319 4.597905 4.452831 3.775778 1.372303 15 C 4.477943 4.076640 6.509309 2.394589 5.447428 16 H 4.893837 4.223784 6.729537 2.770614 5.255911 17 H 4.576563 4.864014 7.060285 2.606499 5.789035 18 H 5.188869 4.382329 6.929031 3.237377 6.306377 19 C 4.090453 5.456164 5.793677 4.179933 2.399422 20 H 3.864287 5.265018 6.040383 3.508014 2.805284 21 H 4.828951 5.616240 6.061127 4.720134 2.576952 22 H 4.662105 6.406648 6.454469 5.005037 3.230565 11 12 13 14 15 11 O 0.000000 12 O 3.538023 0.000000 13 O 2.276076 4.249965 0.000000 14 O 3.468426 2.254827 5.028532 0.000000 15 C 2.699049 5.045120 1.451144 5.875472 0.000000 16 H 2.861912 4.642258 2.079206 5.724434 1.094780 17 H 2.537645 5.521769 2.099345 5.970972 1.095340 18 H 3.731711 5.879606 2.001467 6.843992 1.094781 19 C 3.502692 2.650006 5.368815 1.463278 5.880288 20 H 2.632798 2.872130 4.650669 2.080472 4.990918 21 H 4.136011 2.426455 5.760409 2.111727 6.204482 22 H 4.239238 3.669928 6.261775 2.007073 6.755443 16 17 18 19 20 16 H 0.000000 17 H 1.802314 0.000000 18 H 1.815623 1.815626 0.000000 19 C 5.543204 5.868343 6.929963 0.000000 20 H 4.670193 4.882171 6.068749 1.098231 0.000000 21 H 5.696458 6.326624 7.222004 1.094568 1.807526 22 H 6.475437 6.618894 7.823145 1.093559 1.820351 21 22 21 H 0.000000 22 H 1.817958 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3410558 0.6936406 0.5239659 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.6100578312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000068 -0.000028 -0.000020 Rot= 1.000000 -0.000025 0.000015 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205083586390 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.15D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.50D-04 Max=4.89D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.02D-04 Max=1.05D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.27D-05 Max=2.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.79D-06 Max=3.28D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.81D-07 Max=5.54D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.67D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.63D-08 Max=2.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.18D-09 Max=3.65D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002292635 -0.000810250 -0.002038203 2 6 -0.004475689 0.002092738 0.003871346 3 6 0.000173373 -0.002353945 -0.000945452 4 6 -0.002784016 -0.002452691 -0.002034442 5 1 -0.000406817 0.000316542 0.000739962 6 1 0.000094198 -0.000340550 -0.000105512 7 1 -0.000363631 -0.000198746 -0.000069849 8 1 -0.000005278 -0.000088663 -0.000384997 9 6 0.002738228 -0.000624401 -0.000090078 10 6 -0.003179630 0.001704752 0.001995154 11 8 0.005631020 -0.001456171 -0.000406026 12 8 -0.000720896 0.000141066 0.000531650 13 8 0.003848847 -0.000688106 -0.000232012 14 8 -0.002773487 0.003633950 0.000481012 15 6 0.001971592 -0.001111872 0.001042740 16 1 0.000070280 -0.000038738 0.000067833 17 1 0.000183044 -0.000124450 0.000118272 18 1 0.000170869 -0.000130510 0.000140274 19 6 0.001533597 0.002046971 -0.002044872 20 1 0.000202762 0.000411302 -0.000212318 21 1 0.000142400 -0.000043755 -0.000185882 22 1 0.000241869 0.000115527 -0.000238600 ------------------------------------------------------------------- Cartesian Forces: Max 0.005631020 RMS 0.001691386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 70 Maximum DWI gradient std dev = 0.001692877 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 6.07077 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934343 2.430882 -0.107303 2 6 0 -1.949593 1.550650 -0.092912 3 6 0 0.694190 0.878905 -0.796634 4 6 0 0.414274 1.860028 0.074370 5 1 0 -2.981387 1.815350 -0.326632 6 1 0 0.121194 0.747641 -1.727573 7 1 0 1.008490 2.126995 0.946438 8 1 0 -1.051455 3.496015 -0.292379 9 6 0 1.527196 -0.290633 -0.498873 10 6 0 -1.764219 0.147019 0.388770 11 8 0 1.191339 -1.438970 -0.690308 12 8 0 -1.322303 -0.177340 1.469998 13 8 0 2.702348 0.064403 0.105398 14 8 0 -2.224180 -0.787891 -0.504260 15 6 0 3.564556 -1.026835 0.521324 16 1 0 3.130828 -1.497799 1.409349 17 1 0 3.673797 -1.754650 -0.289921 18 1 0 4.507469 -0.517713 0.745338 19 6 0 -2.174677 -2.176158 -0.044521 20 1 0 -1.141631 -2.530919 -0.159392 21 1 0 -2.500163 -2.245718 0.998228 22 1 0 -2.864136 -2.676875 -0.729906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343782 0.000000 3 C 2.352855 2.817101 0.000000 4 C 1.475685 2.389888 1.341493 0.000000 5 H 2.148808 1.090545 3.822002 3.419549 0.000000 6 H 2.563734 2.757734 1.101000 2.137826 3.567723 7 H 2.230990 3.187896 2.166753 1.088516 4.199637 8 H 1.087418 2.151949 3.186035 2.226954 2.559384 9 C 3.690412 3.955148 1.466417 2.488482 4.979172 10 C 2.480084 1.495514 2.825706 2.789100 2.185550 11 O 4.453558 4.377233 2.372975 3.474471 5.304197 12 O 3.072655 2.412909 3.212401 3.018997 3.154560 13 O 4.344074 4.887619 2.347291 2.908696 5.962995 14 O 3.490238 2.390268 3.373511 3.782556 2.716943 15 C 5.708858 6.117725 3.688883 4.296280 7.186544 16 H 5.853236 6.112324 4.056142 4.520712 7.165875 17 H 6.227920 6.525821 4.008794 4.880891 7.552333 18 H 6.247762 6.831870 4.343883 4.781014 7.916772 19 C 4.771497 3.733912 4.257873 4.796623 4.081973 20 H 4.966403 4.161302 3.924694 4.664322 4.722577 21 H 5.054165 3.988249 4.815464 5.119044 4.298733 22 H 5.495537 4.371969 5.030876 5.654938 4.511814 6 7 8 9 10 6 H 0.000000 7 H 3.136917 0.000000 8 H 3.314883 2.766272 0.000000 9 C 2.136483 2.864072 4.585934 0.000000 10 C 2.897315 3.452422 3.491099 3.436984 0.000000 11 O 2.646205 3.927911 5.435307 1.211662 3.523506 12 O 3.628186 3.319137 4.083242 3.465391 1.212251 13 O 3.238665 2.798355 5.101493 1.368275 4.476309 14 O 3.058617 4.588164 4.446576 3.784194 1.372269 15 C 4.479179 4.081769 6.513512 2.394500 5.458144 16 H 4.892870 4.225841 6.732425 2.769512 5.263885 17 H 4.577040 4.868225 7.063817 2.606704 5.800774 18 H 5.191900 4.390646 6.934588 3.237538 6.316889 19 C 4.080722 5.443499 5.787625 4.179175 2.398617 20 H 3.847451 5.248052 6.029076 3.500967 2.803471 21 H 4.823039 5.606599 6.060687 4.720519 2.576479 22 H 4.651328 6.394102 6.448396 5.003132 3.230422 11 12 13 14 15 11 O 0.000000 12 O 3.546411 0.000000 13 O 2.275176 4.256570 0.000000 14 O 3.481996 2.254739 5.036742 0.000000 15 C 2.696306 5.050051 1.451619 5.883739 0.000000 16 H 2.858957 4.645177 2.079510 5.730792 1.094767 17 H 2.534277 5.526866 2.099749 5.980527 1.095340 18 H 3.729144 5.884491 2.001711 6.851978 1.094748 19 C 3.505789 2.648694 5.369168 1.463248 5.880469 20 H 2.630014 2.868256 4.645642 2.080623 4.987368 21 H 4.138743 2.426543 5.761938 2.111610 6.204348 22 H 4.240385 3.669401 6.260838 2.007167 6.753984 16 17 18 19 20 16 H 0.000000 17 H 1.802306 0.000000 18 H 1.815660 1.815706 0.000000 19 C 5.542769 5.868776 6.930036 0.000000 20 H 4.667139 4.879342 6.064971 1.098288 0.000000 21 H 5.695302 6.325999 7.221971 1.094580 1.807494 22 H 6.473502 6.617300 7.821694 1.093538 1.820389 21 22 21 H 0.000000 22 H 1.817916 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3433951 0.6911005 0.5230098 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.4706071183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000079 -0.000025 -0.000041 Rot= 1.000000 -0.000027 0.000017 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205757737450 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.49D-04 Max=4.85D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.03D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.25D-05 Max=1.99D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.74D-06 Max=3.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.71D-07 Max=5.50D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 46 RMS=1.65D-07 Max=1.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.60D-08 Max=2.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.14D-09 Max=3.12D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002100707 -0.000805285 -0.001885085 2 6 -0.004082991 0.001930026 0.003565871 3 6 0.000099856 -0.002311388 -0.000877230 4 6 -0.002562573 -0.002339370 -0.001939022 5 1 -0.000365024 0.000293635 0.000671175 6 1 0.000079080 -0.000332141 -0.000094240 7 1 -0.000327181 -0.000183841 -0.000076907 8 1 -0.000003793 -0.000088826 -0.000356866 9 6 0.002569126 -0.000629039 -0.000100248 10 6 -0.003011258 0.001605778 0.001960396 11 8 0.005483005 -0.001477313 -0.000395284 12 8 -0.000847664 0.000168261 0.000648680 13 8 0.003576408 -0.000558947 -0.000242754 14 8 -0.002818993 0.003508750 0.000581908 15 6 0.001852462 -0.000949940 0.000959601 16 1 0.000066879 -0.000029458 0.000061600 17 1 0.000173199 -0.000108961 0.000109459 18 1 0.000159465 -0.000113159 0.000130106 19 6 0.001486796 0.001959650 -0.002070182 20 1 0.000196360 0.000404365 -0.000215697 21 1 0.000138808 -0.000056870 -0.000190554 22 1 0.000238739 0.000114073 -0.000244727 ------------------------------------------------------------------- Cartesian Forces: Max 0.005483005 RMS 0.001608196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 70 Maximum DWI gradient std dev = 0.001699819 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 6.24422 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938434 2.429257 -0.111071 2 6 0 -1.957727 1.554434 -0.085793 3 6 0 0.694331 0.874146 -0.798396 4 6 0 0.409178 1.855286 0.070448 5 1 0 -2.990448 1.822440 -0.310907 6 1 0 0.122908 0.739530 -1.729817 7 1 0 1.000849 2.122632 0.944516 8 1 0 -1.051503 3.494076 -0.300932 9 6 0 1.532372 -0.291943 -0.499090 10 6 0 -1.770317 0.150265 0.392776 11 8 0 1.199759 -1.441291 -0.690919 12 8 0 -1.323711 -0.177064 1.471114 13 8 0 2.707713 0.063628 0.105013 14 8 0 -2.228598 -0.782513 -0.503288 15 6 0 3.568291 -1.028641 0.523234 16 1 0 3.132442 -1.498431 1.410828 17 1 0 3.677977 -1.757161 -0.287324 18 1 0 4.511295 -0.520288 0.748436 19 6 0 -2.171645 -2.172180 -0.048842 20 1 0 -1.136670 -2.521104 -0.164789 21 1 0 -2.496845 -2.247305 0.993619 22 1 0 -2.858337 -2.674143 -0.736064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343470 0.000000 3 C 2.357267 2.829135 0.000000 4 C 1.475958 2.391059 1.341208 0.000000 5 H 2.149168 1.090420 3.835948 3.421106 0.000000 6 H 2.569429 2.774153 1.100995 2.137246 3.588730 7 H 2.229149 3.183953 2.165736 1.088826 4.194837 8 H 1.087507 2.151683 3.187388 2.226465 2.560073 9 C 3.695994 3.969976 1.466854 2.489283 4.996191 10 C 2.477841 1.495273 2.831498 2.785891 2.186334 11 O 4.459735 4.394344 2.372394 3.474496 5.324864 12 O 3.073216 2.413301 3.213753 3.015828 3.154620 13 O 4.351699 4.901554 2.350914 2.914532 5.977913 14 O 3.483364 2.389350 3.372702 3.774258 2.720883 15 C 5.715765 6.130258 3.691470 4.301400 7.200104 16 H 5.857896 6.121248 4.056375 4.523296 7.175119 17 H 6.234454 6.539758 4.010875 4.884959 7.568487 18 H 6.256047 6.844608 4.348144 4.788568 7.930115 19 C 4.764232 3.732932 4.249206 4.784910 4.086087 20 H 4.954620 4.158171 3.909187 4.647341 4.724851 21 H 5.051655 3.988609 4.810237 5.111602 4.302123 22 H 5.488290 4.372049 5.021522 5.642946 4.518569 6 7 8 9 10 6 H 0.000000 7 H 3.136209 0.000000 8 H 3.317903 2.764805 0.000000 9 C 2.136636 2.862985 4.587986 0.000000 10 C 2.904640 3.445869 3.489842 3.449453 0.000000 11 O 2.644786 3.926291 5.438577 1.211789 3.539603 12 O 3.630263 3.312022 4.085525 3.471615 1.212195 13 O 3.241089 2.803149 5.105337 1.368502 4.488102 14 O 3.057870 4.578792 4.440238 3.792831 1.372234 15 C 4.480327 4.086533 6.517416 2.394334 5.468781 16 H 4.891770 4.227675 6.735031 2.768325 5.271781 17 H 4.577419 4.872088 7.067083 2.606786 5.812462 18 H 5.194884 4.398489 6.939814 3.237661 6.327305 19 C 4.070468 5.431105 5.781412 4.178248 2.397883 20 H 3.829828 5.231045 6.017323 3.493522 2.801535 21 H 4.816783 5.597556 6.060391 4.720828 2.576277 22 H 4.639884 6.381749 6.442120 5.000936 3.230379 11 12 13 14 15 11 O 0.000000 12 O 3.555356 0.000000 13 O 2.274251 4.263396 0.000000 14 O 3.496115 2.254695 5.045111 0.000000 15 C 2.693398 5.055229 1.452086 5.892219 0.000000 16 H 2.855849 4.648327 2.079801 5.737345 1.094755 17 H 2.530658 5.532242 2.100146 5.990343 1.095344 18 H 3.726428 5.889598 2.001964 6.860155 1.094712 19 C 3.508964 2.647593 5.369418 1.463195 5.880631 20 H 2.627110 2.864557 4.640357 2.080766 4.983721 21 H 4.141522 2.426962 5.763459 2.111470 6.204215 22 H 4.241474 3.669075 6.259689 2.007241 6.752411 16 17 18 19 20 16 H 0.000000 17 H 1.802296 0.000000 18 H 1.815698 1.815784 0.000000 19 C 5.542375 5.869174 6.930086 0.000000 20 H 4.664091 4.876418 6.061085 1.098347 0.000000 21 H 5.694186 6.325305 7.221962 1.094589 1.807472 22 H 6.471544 6.615559 7.820122 1.093520 1.820416 21 22 21 H 0.000000 22 H 1.817875 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3457663 0.6885590 0.5220611 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.3321120308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000090 -0.000021 -0.000061 Rot= 1.000000 -0.000029 0.000019 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206396543542 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.16D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.47D-04 Max=4.81D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.01D-04 Max=1.02D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.23D-05 Max=1.96D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.68D-06 Max=3.17D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.62D-07 Max=5.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.63D-07 Max=1.16D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.58D-08 Max=2.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.11D-09 Max=3.08D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001911568 -0.000799443 -0.001746005 2 6 -0.003718084 0.001784239 0.003286217 3 6 0.000036687 -0.002267646 -0.000813422 4 6 -0.002346867 -0.002233648 -0.001842990 5 1 -0.000326952 0.000273622 0.000609128 6 1 0.000064704 -0.000323570 -0.000083354 7 1 -0.000292793 -0.000170358 -0.000082411 8 1 -0.000000859 -0.000088820 -0.000331823 9 6 0.002407697 -0.000634784 -0.000112042 10 6 -0.002855334 0.001511670 0.001920902 11 8 0.005321662 -0.001491306 -0.000388343 12 8 -0.000966935 0.000192044 0.000752868 13 8 0.003312305 -0.000439938 -0.000248602 14 8 -0.002844121 0.003375731 0.000668439 15 6 0.001745810 -0.000790817 0.000881759 16 1 0.000064784 -0.000020523 0.000055955 17 1 0.000164850 -0.000093716 0.000101183 18 1 0.000148877 -0.000095474 0.000120329 19 6 0.001437078 0.001872177 -0.002086044 20 1 0.000189240 0.000396196 -0.000217850 21 1 0.000135148 -0.000068408 -0.000194489 22 1 0.000234671 0.000112772 -0.000249406 ------------------------------------------------------------------- Cartesian Forces: Max 0.005321662 RMS 0.001529463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 70 Maximum DWI gradient std dev = 0.001720481 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 6.41767 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942342 2.427556 -0.114754 2 6 0 -1.965537 1.558123 -0.078871 3 6 0 0.694351 0.869224 -0.800118 4 6 0 0.404269 1.850509 0.066522 5 1 0 -2.999013 1.829419 -0.295846 6 1 0 0.124353 0.731199 -1.731908 7 1 0 0.993655 2.118362 0.942353 8 1 0 -1.051461 3.492026 -0.309333 9 6 0 1.537486 -0.293337 -0.499345 10 6 0 -1.776419 0.153489 0.396911 11 8 0 1.208363 -1.443758 -0.691555 12 8 0 -1.325386 -0.176738 1.472451 13 8 0 2.712944 0.062998 0.104602 14 8 0 -2.233282 -0.777062 -0.502132 15 6 0 3.572010 -1.030201 0.525084 16 1 0 3.134107 -1.498868 1.412246 17 1 0 3.682188 -1.759415 -0.284793 18 1 0 4.515063 -0.522541 0.751455 19 6 0 -2.168560 -2.168176 -0.053425 20 1 0 -1.131608 -2.510989 -0.170527 21 1 0 -2.493452 -2.249265 0.988692 22 1 0 -2.852344 -2.671303 -0.742667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343179 0.000000 3 C 2.361543 2.840736 0.000000 4 C 1.476213 2.392197 1.340945 0.000000 5 H 2.149525 1.090299 3.849311 3.422584 0.000000 6 H 2.575006 2.789978 1.100990 2.136716 3.608847 7 H 2.227366 3.180186 2.164748 1.089129 4.190229 8 H 1.087595 2.151424 3.188701 2.225981 2.560742 9 C 3.701448 3.984453 1.467273 2.490072 5.012716 10 C 2.475655 1.495036 2.837227 2.782882 2.187097 11 O 4.466017 4.411384 2.371894 3.474686 5.345305 12 O 3.073807 2.413739 3.215267 3.012984 3.154769 13 O 4.358942 4.915003 2.354409 2.920040 5.992250 14 O 3.476516 2.388290 3.371956 3.766188 2.724452 15 C 5.722311 6.142361 3.693900 4.306199 7.213161 16 H 5.862250 6.129845 4.056456 4.525630 7.184027 17 H 6.240666 6.553263 4.012789 4.888735 7.584081 18 H 6.263917 6.856878 4.352267 4.795741 7.942914 19 C 4.756903 3.731913 4.240237 4.773224 4.090133 20 H 4.942485 4.154697 3.893116 4.630094 4.726737 21 H 5.049375 3.989309 4.804883 5.104442 4.305960 22 H 5.480944 4.372082 5.011754 5.630906 4.525224 6 7 8 9 10 6 H 0.000000 7 H 3.135535 0.000000 8 H 3.320907 2.763361 0.000000 9 C 2.136780 2.861911 4.589958 0.000000 10 C 2.911796 3.439701 3.488578 3.461920 0.000000 11 O 2.643454 3.924851 5.441953 1.211914 3.555964 12 O 3.632356 3.305517 4.087740 3.478162 1.212132 13 O 3.243465 2.807545 5.108848 1.368733 4.499779 14 O 3.057065 4.569808 4.433845 3.801669 1.372198 15 C 4.481392 4.090902 6.520986 2.394099 5.479346 16 H 4.890555 4.229266 6.737346 2.767072 5.279626 17 H 4.577716 4.875577 7.070054 2.606753 5.824114 18 H 5.197815 4.405806 6.944653 3.237746 6.337623 19 C 4.059697 5.419003 5.775057 4.177157 2.397229 20 H 3.811448 5.214033 6.005154 3.485709 2.799501 21 H 4.810170 5.589117 6.060249 4.721055 2.576347 22 H 4.627780 6.369607 6.435649 4.998453 3.230434 11 12 13 14 15 11 O 0.000000 12 O 3.564849 0.000000 13 O 2.273311 4.270433 0.000000 14 O 3.510739 2.254694 5.053611 0.000000 15 C 2.690365 5.060671 1.452542 5.900904 0.000000 16 H 2.852632 4.651746 2.080081 5.744103 1.094744 17 H 2.526836 5.537921 2.100535 6.000419 1.095351 18 H 3.723598 5.894936 2.002225 6.868510 1.094674 19 C 3.512208 2.646709 5.369562 1.463122 5.880799 20 H 2.624104 2.861058 4.634834 2.080901 4.980023 21 H 4.144335 2.427708 5.764957 2.111309 6.204101 22 H 4.242502 3.668952 6.258331 2.007297 6.750758 16 17 18 19 20 16 H 0.000000 17 H 1.802282 0.000000 18 H 1.815737 1.815861 0.000000 19 C 5.542062 5.869571 6.930135 0.000000 20 H 4.661104 4.873454 6.057134 1.098409 0.000000 21 H 5.693146 6.324574 7.221990 1.094595 1.807458 22 H 6.469611 6.613720 7.818457 1.093505 1.820434 21 22 21 H 0.000000 22 H 1.817836 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3481611 0.6860196 0.5211205 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.1945490442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000102 -0.000017 -0.000081 Rot= 1.000000 -0.000031 0.000021 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207002228373 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.17D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.46D-04 Max=4.76D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.00D-04 Max=1.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.21D-05 Max=1.94D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.64D-06 Max=3.12D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.53D-07 Max=5.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.61D-07 Max=1.14D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.56D-08 Max=2.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.08D-09 Max=3.05D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001727284 -0.000792553 -0.001618789 2 6 -0.003379462 0.001653537 0.003030525 3 6 -0.000017391 -0.002223063 -0.000754155 4 6 -0.002138661 -0.002134774 -0.001747789 5 1 -0.000292258 0.000256101 0.000553243 6 1 0.000051165 -0.000314903 -0.000072974 7 1 -0.000260484 -0.000158162 -0.000086629 8 1 0.000003102 -0.000088634 -0.000309286 9 6 0.002253746 -0.000641619 -0.000124848 10 6 -0.002710426 0.001422426 0.001877179 11 8 0.005149571 -0.001499198 -0.000385048 12 8 -0.001078977 0.000211845 0.000844908 13 8 0.003057184 -0.000331522 -0.000250259 14 8 -0.002849698 0.003237523 0.000740645 15 6 0.001651387 -0.000635420 0.000809327 16 1 0.000063917 -0.000011977 0.000050898 17 1 0.000157971 -0.000078807 0.000093472 18 1 0.000139090 -0.000077558 0.000110977 19 6 0.001384850 0.001786325 -0.002092380 20 1 0.000181505 0.000386994 -0.000218799 21 1 0.000131449 -0.000078230 -0.000197630 22 1 0.000229707 0.000111670 -0.000252588 ------------------------------------------------------------------- Cartesian Forces: Max 0.005149571 RMS 0.001454992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 70 Maximum DWI gradient std dev = 0.001756289 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 6.59112 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946044 2.425780 -0.118355 2 6 0 -1.973017 1.561728 -0.072139 3 6 0 0.694255 0.864142 -0.801801 4 6 0 0.399565 1.845694 0.062600 5 1 0 -3.007088 1.836315 -0.281418 6 1 0 0.125518 0.722658 -1.733837 7 1 0 0.986927 2.114178 0.939964 8 1 0 -1.051295 3.489866 -0.317596 9 6 0 1.542529 -0.294822 -0.499643 10 6 0 -1.782526 0.156686 0.401168 11 8 0 1.217126 -1.446368 -0.692224 12 8 0 -1.327341 -0.176362 1.474008 13 8 0 2.718025 0.062511 0.104170 14 8 0 -2.238212 -0.771556 -0.500803 15 6 0 3.575725 -1.031491 0.526872 16 1 0 3.135855 -1.499098 1.413609 17 1 0 3.686455 -1.761386 -0.282330 18 1 0 4.518775 -0.524420 0.754384 19 6 0 -2.165432 -2.164152 -0.058260 20 1 0 -1.126471 -2.500603 -0.176588 21 1 0 -2.489989 -2.251581 0.983453 22 1 0 -2.846183 -2.668347 -0.749700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342906 0.000000 3 C 2.365670 2.851907 0.000000 4 C 1.476451 2.393311 1.340700 0.000000 5 H 2.149875 1.090183 3.862106 3.423992 0.000000 6 H 2.580436 2.805197 1.100986 2.136234 3.628081 7 H 2.225648 3.176606 2.163791 1.089424 4.185826 8 H 1.087682 2.151171 3.189957 2.225499 2.561379 9 C 3.706757 3.998575 1.467673 2.490842 5.028756 10 C 2.473539 1.494807 2.842899 2.780090 2.187837 11 O 4.472378 4.428336 2.371468 3.475031 5.365516 12 O 3.074435 2.414213 3.216956 3.010480 3.154987 13 O 4.365771 4.927942 2.357761 2.925188 6.005995 14 O 3.469716 2.387110 3.371272 3.758363 2.727690 15 C 5.728476 6.154034 3.696169 4.310654 7.225723 16 H 5.866301 6.138133 4.056397 4.527708 7.192625 17 H 6.246543 6.566345 4.014537 4.892203 7.599143 18 H 6.271332 6.868662 4.356233 4.802489 7.955160 19 C 4.749526 3.730870 4.230984 4.761584 4.094133 20 H 4.930030 4.150913 3.876524 4.612623 4.728273 21 H 5.047322 3.990346 4.799403 5.097564 4.310242 22 H 5.473506 4.372075 5.001590 5.618833 4.531795 6 7 8 9 10 6 H 0.000000 7 H 3.134894 0.000000 8 H 3.323863 2.761942 0.000000 9 C 2.136918 2.860847 4.591832 0.000000 10 C 2.918767 3.433941 3.487321 3.474379 0.000000 11 O 2.642204 3.923585 5.445410 1.212037 3.572562 12 O 3.634460 3.299638 4.089899 3.485037 1.212065 13 O 3.245790 2.811511 5.111988 1.368966 4.511323 14 O 3.056186 4.561227 4.427421 3.810680 1.372164 15 C 4.482385 4.094845 6.524194 2.393805 5.489847 16 H 4.889248 4.230603 6.739366 2.765774 5.287451 17 H 4.577949 4.878673 7.072705 2.606618 5.835746 18 H 5.200688 4.412550 6.949051 3.237799 6.347840 19 C 4.048417 5.407210 5.768576 4.175906 2.396660 20 H 3.792349 5.197051 5.992599 3.477556 2.797390 21 H 4.803191 5.581280 6.060263 4.721195 2.576686 22 H 4.615025 6.357692 6.428991 4.995693 3.230584 11 12 13 14 15 11 O 0.000000 12 O 3.574883 0.000000 13 O 2.272368 4.277675 0.000000 14 O 3.525816 2.254733 5.062208 0.000000 15 C 2.687249 5.066396 1.452986 5.909784 0.000000 16 H 2.849356 4.655469 2.080345 5.751077 1.094734 17 H 2.522863 5.543931 2.100914 6.010755 1.095361 18 H 3.720692 5.900515 2.002491 6.877023 1.094635 19 C 3.515511 2.646044 5.369596 1.463032 5.881002 20 H 2.621018 2.857780 4.629096 2.081030 4.976323 21 H 4.147163 2.428771 5.766418 2.111133 6.204029 22 H 4.243468 3.669026 6.256764 2.007335 6.749062 16 17 18 19 20 16 H 0.000000 17 H 1.802266 0.000000 18 H 1.815776 1.815934 0.000000 19 C 5.541871 5.870009 6.930204 0.000000 20 H 4.658236 4.870511 6.053165 1.098472 0.000000 21 H 5.692222 6.323841 7.222073 1.094599 1.807454 22 H 6.467753 6.611836 7.816733 1.093493 1.820441 21 22 21 H 0.000000 22 H 1.817798 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3505716 0.6834859 0.5201888 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.0579004217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000115 -0.000011 -0.000100 Rot= 1.000000 -0.000033 0.000022 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207576883221 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.17D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.44D-04 Max=4.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.94D-05 Max=9.89D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.19D-05 Max=1.92D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.59D-06 Max=3.07D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.44D-07 Max=5.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.60D-07 Max=1.11D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.54D-08 Max=2.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.06D-09 Max=3.01D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001549578 -0.000784486 -0.001501559 2 6 -0.003065727 0.001536148 0.002796966 3 6 -0.000063597 -0.002177941 -0.000699394 4 6 -0.001939385 -0.002042096 -0.001654585 5 1 -0.000260618 0.000240703 0.000502965 6 1 0.000038522 -0.000306203 -0.000063176 7 1 -0.000230258 -0.000147127 -0.000089798 8 1 0.000007729 -0.000088244 -0.000288750 9 6 0.002107141 -0.000649477 -0.000138147 10 6 -0.002575159 0.001338058 0.001829717 11 8 0.004969305 -0.001501996 -0.000385152 12 8 -0.001183986 0.000227332 0.000925543 13 8 0.002811601 -0.000233831 -0.000248406 14 8 -0.002836715 0.003096477 0.000798743 15 6 0.001568665 -0.000484591 0.000742280 16 1 0.000064167 -0.000003855 0.000046410 17 1 0.000152489 -0.000064318 0.000086335 18 1 0.000130080 -0.000059537 0.000102073 19 6 0.001330453 0.001703523 -0.002089293 20 1 0.000173253 0.000376924 -0.000218582 21 1 0.000127728 -0.000086250 -0.000199937 22 1 0.000223893 0.000110785 -0.000254254 ------------------------------------------------------------------- Cartesian Forces: Max 0.004969305 RMS 0.001384604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 70 Maximum DWI gradient std dev = 0.001808135 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 6.76457 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949521 2.423930 -0.121875 2 6 0 -1.980164 1.565254 -0.065592 3 6 0 0.694050 0.858900 -0.803445 4 6 0 0.395084 1.840841 0.058693 5 1 0 -3.014681 1.843151 -0.267591 6 1 0 0.126394 0.713914 -1.735595 7 1 0 0.980681 2.110073 0.937361 8 1 0 -1.050979 3.487598 -0.325729 9 6 0 1.547494 -0.296404 -0.499990 10 6 0 -1.788640 0.159854 0.405533 11 8 0 1.226021 -1.449121 -0.692931 12 8 0 -1.329585 -0.175942 1.475782 13 8 0 2.722938 0.062167 0.103720 14 8 0 -2.243365 -0.766014 -0.499310 15 6 0 3.579451 -1.032489 0.528600 16 1 0 3.137719 -1.499110 1.414919 17 1 0 3.690810 -1.763049 -0.279933 18 1 0 4.522433 -0.525879 0.757219 19 6 0 -2.162271 -2.160111 -0.063333 20 1 0 -1.121281 -2.489976 -0.182956 21 1 0 -2.486461 -2.254235 0.977910 22 1 0 -2.839880 -2.665269 -0.757141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342652 0.000000 3 C 2.369638 2.862654 0.000000 4 C 1.476673 2.394410 1.340474 0.000000 5 H 2.150214 1.090072 3.874349 3.425342 0.000000 6 H 2.585699 2.819801 1.100981 2.135797 3.646445 7 H 2.223998 3.173223 2.162868 1.089710 4.181635 8 H 1.087769 2.150921 3.191143 2.225014 2.561974 9 C 3.711909 4.012336 1.468053 2.491584 5.044318 10 C 2.471501 1.494587 2.848516 2.777529 2.188553 11 O 4.478796 4.445181 2.371111 3.475520 5.385492 12 O 3.075108 2.414716 3.218831 3.008328 3.155256 13 O 4.372158 4.940355 2.360957 2.929950 6.019140 14 O 3.462980 2.385833 3.370646 3.750797 2.730634 15 C 5.734243 6.165278 3.698274 4.314745 7.237804 16 H 5.870052 6.146135 4.056214 4.529533 7.200943 17 H 6.252075 6.579019 4.016124 4.895355 7.613701 18 H 6.278253 6.879944 4.360023 4.808774 7.966846 19 C 4.742111 3.729814 4.221465 4.750008 4.098101 20 H 4.917286 4.146848 3.859457 4.594968 4.729494 21 H 5.045487 3.991708 4.793797 5.090964 4.314959 22 H 5.465982 4.372034 4.991050 5.606746 4.538289 6 7 8 9 10 6 H 0.000000 7 H 3.134288 0.000000 8 H 3.326748 2.760546 0.000000 9 C 2.137051 2.859788 4.593593 0.000000 10 C 2.925537 3.428605 3.486082 3.486823 0.000000 11 O 2.641031 3.922487 5.448923 1.212158 3.589374 12 O 3.636573 3.294403 4.092016 3.492244 1.211992 13 O 3.248060 2.815019 5.114729 1.369200 4.522717 14 O 3.055216 4.553062 4.420987 3.819836 1.372132 15 C 4.483314 4.098340 6.527017 2.393463 5.500293 16 H 4.887872 4.231676 6.741091 2.764452 5.295284 17 H 4.578139 4.881360 7.075023 2.606392 5.847375 18 H 5.203496 4.418676 6.952963 3.237823 6.357952 19 C 4.036640 5.395740 5.761982 4.174498 2.396179 20 H 3.772571 5.180136 5.979692 3.469096 2.795225 21 H 4.795835 5.574039 6.060424 4.721238 2.577285 22 H 4.601633 6.346016 6.422153 4.992664 3.230826 11 12 13 14 15 11 O 0.000000 12 O 3.585446 0.000000 13 O 2.271432 4.285113 0.000000 14 O 3.541295 2.254810 5.070867 0.000000 15 C 2.684092 5.072421 1.453414 5.918851 0.000000 16 H 2.846071 4.659537 2.080595 5.758279 1.094725 17 H 2.518790 5.550298 2.101281 6.021349 1.095374 18 H 3.717747 5.906344 2.002759 6.885678 1.094595 19 C 3.518867 2.645594 5.369516 1.462928 5.881266 20 H 2.617877 2.854742 4.623163 2.081153 4.972671 21 H 4.149993 2.430132 5.767822 2.110943 6.204017 22 H 4.244372 3.669289 6.254993 2.007356 6.747363 16 17 18 19 20 16 H 0.000000 17 H 1.802248 0.000000 18 H 1.815815 1.816004 0.000000 19 C 5.541846 5.870532 6.930317 0.000000 20 H 4.655545 4.867654 6.049225 1.098536 0.000000 21 H 5.691449 6.323142 7.222224 1.094599 1.807457 22 H 6.466024 6.609966 7.814981 1.093484 1.820439 21 22 21 H 0.000000 22 H 1.817762 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3529904 0.6809610 0.5192667 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.9221582786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000127 -0.000004 -0.000118 Rot= 1.000000 -0.000035 0.000024 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.208122474685 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.43D-04 Max=4.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.89D-05 Max=9.75D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.17D-05 Max=1.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.54D-06 Max=3.02D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.35D-07 Max=5.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.58D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.52D-08 Max=2.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.03D-09 Max=2.97D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001379823 -0.000775124 -0.001392733 2 6 -0.002775546 0.001430500 0.002583771 3 6 -0.000103050 -0.002132591 -0.000648980 4 6 -0.001750141 -0.001955056 -0.001564258 5 1 -0.000231779 0.000227095 0.000457768 6 1 0.000026799 -0.000297531 -0.000054002 7 1 -0.000202091 -0.000137136 -0.000092113 8 1 0.000012728 -0.000087636 -0.000269807 9 6 0.001967718 -0.000658238 -0.000151539 10 6 -0.002448289 0.001258465 0.001779014 11 8 0.004783418 -0.001500591 -0.000388297 12 8 -0.001282091 0.000238408 0.000995533 13 8 0.002576041 -0.000146724 -0.000243694 14 8 -0.002806285 0.002954682 0.000843100 15 6 0.001496875 -0.000339095 0.000680478 16 1 0.000065403 0.000003815 0.000042464 17 1 0.000148296 -0.000050319 0.000079766 18 1 0.000121806 -0.000041549 0.000093628 19 6 0.001274170 0.001624799 -0.002077043 20 1 0.000164584 0.000366133 -0.000217255 21 1 0.000123979 -0.000092429 -0.000201381 22 1 0.000217277 0.000110122 -0.000254420 ------------------------------------------------------------------- Cartesian Forces: Max 0.004783418 RMS 0.001318129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 70 Maximum DWI gradient std dev = 0.001875005 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 6.93802 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952759 2.422007 -0.125310 2 6 0 -1.986973 1.568711 -0.059222 3 6 0 0.693741 0.853501 -0.805050 4 6 0 0.390840 1.835948 0.054807 5 1 0 -3.021798 1.849948 -0.254335 6 1 0 0.126973 0.704974 -1.737178 7 1 0 0.974931 2.106040 0.934556 8 1 0 -1.050489 3.485228 -0.333732 9 6 0 1.552372 -0.298091 -0.500389 10 6 0 -1.794759 0.162991 0.409998 11 8 0 1.235022 -1.452013 -0.693685 12 8 0 -1.332130 -0.175483 1.477773 13 8 0 2.727667 0.061963 0.103259 14 8 0 -2.248715 -0.760449 -0.497667 15 6 0 3.583201 -1.033175 0.530266 16 1 0 3.139733 -1.498894 1.416183 17 1 0 3.695284 -1.764380 -0.277603 18 1 0 4.526040 -0.526868 0.759952 19 6 0 -2.159092 -2.156054 -0.068632 20 1 0 -1.116065 -2.479139 -0.189607 21 1 0 -2.482875 -2.257197 0.972078 22 1 0 -2.833465 -2.662057 -0.764962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342415 0.000000 3 C 2.373440 2.872980 0.000000 4 C 1.476877 2.395498 1.340263 0.000000 5 H 2.150539 1.089966 3.886054 3.426640 0.000000 6 H 2.590781 2.833788 1.100976 2.135402 3.663953 7 H 2.222418 3.170046 2.161978 1.089986 4.177665 8 H 1.087856 2.150673 3.192251 2.224526 2.562519 9 C 3.716894 4.025735 1.468411 2.492292 5.059411 10 C 2.469549 1.494377 2.854080 2.775209 2.189244 11 O 4.485250 4.461902 2.370819 3.476143 5.405228 12 O 3.075833 2.415240 3.220906 3.006544 3.155558 13 O 4.378080 4.952224 2.363982 2.934302 6.031675 14 O 3.456324 2.384477 3.370069 3.743494 2.733320 15 C 5.739600 6.176095 3.700216 4.318460 7.249415 16 H 5.873513 6.153872 4.055924 4.531107 7.209011 17 H 6.257263 6.591300 4.017557 4.898184 7.627785 18 H 6.284647 6.890707 4.363619 4.814562 7.977963 19 C 4.734669 3.728752 4.211696 4.738509 4.102048 20 H 4.904287 4.142532 3.841960 4.577168 4.730433 21 H 5.043854 3.993378 4.788060 5.084629 4.320089 22 H 5.458380 4.371958 4.980154 5.594659 4.544711 6 7 8 9 10 6 H 0.000000 7 H 3.133717 0.000000 8 H 3.329549 2.759174 0.000000 9 C 2.137182 2.858732 4.595233 0.000000 10 C 2.932092 3.423709 3.484872 3.499240 0.000000 11 O 2.639932 3.921550 5.452474 1.212275 3.606373 12 O 3.638694 3.289827 4.094102 3.499786 1.211914 13 O 3.250273 2.818047 5.117046 1.369433 4.533942 14 O 3.054136 4.545318 4.414566 3.829105 1.372105 15 C 4.484192 4.101365 6.529437 2.393087 5.510693 16 H 4.886455 4.232480 6.742524 2.763130 5.303158 17 H 4.578308 4.883626 7.076998 2.606091 5.859021 18 H 5.206235 4.424146 6.956345 3.237823 6.367956 19 C 4.024378 5.384601 5.755288 4.172937 2.395787 20 H 3.752158 5.163320 5.966468 3.460362 2.793027 21 H 4.788093 5.567375 6.060719 4.721173 2.578129 22 H 4.587624 6.334587 6.415144 4.989379 3.231151 11 12 13 14 15 11 O 0.000000 12 O 3.596530 0.000000 13 O 2.270513 4.292740 0.000000 14 O 3.557121 2.254923 5.079552 0.000000 15 C 2.680938 5.078768 1.453824 5.928092 0.000000 16 H 2.842826 4.663986 2.080828 5.765717 1.094717 17 H 2.514674 5.557052 2.101635 6.032199 1.095388 18 H 3.714802 5.912435 2.003026 6.894452 1.094554 19 C 3.522268 2.645354 5.369316 1.462811 5.881621 20 H 2.614707 2.851959 4.617060 2.081271 4.969118 21 H 4.152812 2.431764 5.769150 2.110743 6.204088 22 H 4.245218 3.669731 6.253022 2.007360 6.745701 16 17 18 19 20 16 H 0.000000 17 H 1.802229 0.000000 18 H 1.815853 1.816071 0.000000 19 C 5.542028 5.871183 6.930497 0.000000 20 H 4.653091 4.864947 6.045360 1.098600 0.000000 21 H 5.690868 6.322517 7.222460 1.094597 1.807468 22 H 6.464475 6.608170 7.813240 1.093478 1.820427 21 22 21 H 0.000000 22 H 1.817728 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3554107 0.6784478 0.5183551 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.7873263438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000141 0.000005 -0.000135 Rot= 1.000000 -0.000036 0.000025 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.208640852399 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.42D-04 Max=4.65D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.83D-05 Max=9.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.16D-05 Max=1.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.50D-06 Max=2.97D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.27D-07 Max=5.34D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.57D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.50D-08 Max=2.29D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.94D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001219049 -0.000764393 -0.001291029 2 6 -0.002507653 0.001335158 0.002389271 3 6 -0.000136820 -0.002087298 -0.000602645 4 6 -0.001571717 -0.001873174 -0.001477447 5 1 -0.000205511 0.000214988 0.000417175 6 1 0.000015988 -0.000288946 -0.000045463 7 1 -0.000175947 -0.000128083 -0.000093742 8 1 0.000017863 -0.000086790 -0.000252132 9 6 0.001835352 -0.000667738 -0.000164680 10 6 -0.002328726 0.001183567 0.001725551 11 8 0.004594374 -0.001495787 -0.000394068 12 8 -0.001373374 0.000245174 0.001055641 13 8 0.002350913 -0.000069818 -0.000236742 14 8 -0.002759630 0.002813910 0.000874242 15 6 0.001435051 -0.000199612 0.000623678 16 1 0.000067476 0.000011013 0.000039016 17 1 0.000145255 -0.000036872 0.000073742 18 1 0.000114220 -0.000023746 0.000085645 19 6 0.001216242 0.001550830 -0.002056040 20 1 0.000155594 0.000354737 -0.000214893 21 1 0.000120187 -0.000096783 -0.000201946 22 1 0.000209912 0.000109662 -0.000253135 ------------------------------------------------------------------- Cartesian Forces: Max 0.004594374 RMS 0.001255407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 70 Maximum DWI gradient std dev = 0.001954990 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 7.11147 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955747 2.420014 -0.128658 2 6 0 -1.993443 1.572104 -0.053022 3 6 0 0.693330 0.847946 -0.806618 4 6 0 0.386841 1.831015 0.050948 5 1 0 -3.028446 1.856722 -0.241618 6 1 0 0.127252 0.695844 -1.738582 7 1 0 0.969687 2.102073 0.931556 8 1 0 -1.049808 3.482760 -0.341598 9 6 0 1.557155 -0.299891 -0.500842 10 6 0 -1.800880 0.166094 0.414548 11 8 0 1.244104 -1.455045 -0.694491 12 8 0 -1.334984 -0.174989 1.479976 13 8 0 2.732196 0.061893 0.102789 14 8 0 -2.254231 -0.754876 -0.495889 15 6 0 3.586991 -1.033530 0.531873 16 1 0 3.141930 -1.498442 1.417405 17 1 0 3.699908 -1.765359 -0.275338 18 1 0 4.529599 -0.527343 0.762578 19 6 0 -2.155906 -2.151981 -0.074137 20 1 0 -1.110850 -2.468123 -0.196516 21 1 0 -2.479239 -2.260432 0.965972 22 1 0 -2.826972 -2.658703 -0.773131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342194 0.000000 3 C 2.377074 2.882891 0.000000 4 C 1.477065 2.396580 1.340067 0.000000 5 H 2.150846 1.089866 3.897239 3.427892 0.000000 6 H 2.595670 2.847154 1.100971 2.135045 3.680620 7 H 2.220909 3.167081 2.161124 1.090253 4.173920 8 H 1.087943 2.150425 3.193277 2.224032 2.563007 9 C 3.721704 4.038769 1.468748 2.492963 5.074043 10 C 2.467687 1.494178 2.859589 2.773137 2.189908 11 O 4.491725 4.478484 2.370589 3.476890 5.424719 12 O 3.076616 2.415779 3.223192 3.005138 3.155876 13 O 4.383518 4.963535 2.366829 2.938225 6.043594 14 O 3.449760 2.383060 3.369526 3.736459 2.735783 15 C 5.744540 6.186492 3.701998 4.321790 7.260569 16 H 5.876697 6.161369 4.055547 4.532439 7.216857 17 H 6.262107 6.603206 4.018847 4.900691 7.641424 18 H 6.290487 6.900938 4.367007 4.819824 7.988505 19 C 4.727208 3.727687 4.201694 4.727099 4.105981 20 H 4.891068 4.137994 3.824082 4.559266 4.731120 21 H 5.042402 3.995332 4.782183 5.078545 4.325605 22 H 5.450706 4.371848 4.968926 5.582586 4.551061 6 7 8 9 10 6 H 0.000000 7 H 3.133180 0.000000 8 H 3.332256 2.757821 0.000000 9 C 2.137314 2.857676 4.596745 0.000000 10 C 2.938417 3.419262 3.483696 3.511621 0.000000 11 O 2.638903 3.920768 5.456050 1.212387 3.623532 12 O 3.640824 3.285922 4.096167 3.507665 1.211831 13 O 3.252427 2.820572 5.118923 1.369664 4.544979 14 O 3.052923 4.537996 4.408174 3.838451 1.372082 15 C 4.485030 4.103905 6.531442 2.392689 5.521052 16 H 4.885021 4.233013 6.743674 2.761831 5.311099 17 H 4.578480 4.885461 7.078626 2.605732 5.870700 18 H 5.208900 4.428922 6.959160 3.237805 6.377847 19 C 4.011645 5.373800 5.748504 4.171228 2.395481 20 H 3.731160 5.146638 5.952965 3.451391 2.790814 21 H 4.779955 5.561270 6.061127 4.720990 2.579198 22 H 4.573021 6.323414 6.407971 4.985851 3.231551 11 12 13 14 15 11 O 0.000000 12 O 3.608122 0.000000 13 O 2.269620 4.300548 0.000000 14 O 3.573238 2.255067 5.088221 0.000000 15 C 2.677828 5.085453 1.454214 5.937493 0.000000 16 H 2.839671 4.668855 2.081043 5.773400 1.094710 17 H 2.510569 5.564219 2.101975 6.043301 1.095405 18 H 3.711893 5.918796 2.003291 6.903322 1.094513 19 C 3.525710 2.645313 5.368993 1.462684 5.882096 20 H 2.611536 2.849443 4.610811 2.081385 4.965715 21 H 4.155607 2.433637 5.770384 2.110536 6.204263 22 H 4.246014 3.670334 6.250858 2.007349 6.744119 16 17 18 19 20 16 H 0.000000 17 H 1.802210 0.000000 18 H 1.815889 1.816133 0.000000 19 C 5.542462 5.872011 6.930765 0.000000 20 H 4.650932 4.862456 6.041618 1.098665 0.000000 21 H 5.690515 6.322009 7.222795 1.094592 1.807484 22 H 6.463161 6.606513 7.811544 1.093476 1.820406 21 22 21 H 0.000000 22 H 1.817695 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3578263 0.6759491 0.5174548 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.6534216766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000154 0.000014 -0.000151 Rot= 1.000000 -0.000038 0.000026 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209133756681 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.02D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.40D-04 Max=4.61D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.78D-05 Max=9.56D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.14D-05 Max=1.86D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.46D-06 Max=2.92D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.20D-07 Max=5.31D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.55D-07 Max=1.04D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.48D-08 Max=2.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.98D-09 Max=2.90D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067973 -0.000752254 -0.001195439 2 6 -0.002260840 0.001248901 0.002211916 3 6 -0.000165871 -0.002042339 -0.000560034 4 6 -0.001404636 -0.001796038 -0.001394565 5 1 -0.000181608 0.000204132 0.000380734 6 1 0.000006061 -0.000280507 -0.000037542 7 1 -0.000151774 -0.000119872 -0.000094823 8 1 0.000022954 -0.000085697 -0.000235479 9 6 0.001709907 -0.000677755 -0.000177302 10 6 -0.002215558 0.001113220 0.001669829 11 8 0.004404516 -0.001488266 -0.000402005 12 8 -0.001457884 0.000247893 0.001106606 13 8 0.002136552 -0.000002544 -0.000228125 14 8 -0.002698049 0.002675654 0.000892829 15 6 0.001382081 -0.000066737 0.000571551 16 1 0.000070222 0.000017728 0.000036012 17 1 0.000143201 -0.000024028 0.000068234 18 1 0.000107264 -0.000006279 0.000078119 19 6 0.001156878 0.001481958 -0.002026829 20 1 0.000146374 0.000342830 -0.000211580 21 1 0.000116326 -0.000099372 -0.000201631 22 1 0.000201855 0.000109374 -0.000250477 ------------------------------------------------------------------- Cartesian Forces: Max 0.004404516 RMS 0.001196288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 70 Maximum DWI gradient std dev = 0.002045631 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 7.28492 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958475 2.417955 -0.131915 2 6 0 -1.999573 1.575439 -0.046987 3 6 0 0.692821 0.842237 -0.808148 4 6 0 0.383096 1.826042 0.047121 5 1 0 -3.034634 1.863487 -0.229410 6 1 0 0.127225 0.686532 -1.739802 7 1 0 0.964956 2.098167 0.928371 8 1 0 -1.048923 3.480201 -0.349318 9 6 0 1.561837 -0.301808 -0.501354 10 6 0 -1.806999 0.169162 0.419173 11 8 0 1.253246 -1.458213 -0.695358 12 8 0 -1.338156 -0.174468 1.482388 13 8 0 2.736514 0.061953 0.102316 14 8 0 -2.259883 -0.749307 -0.493995 15 6 0 3.590835 -1.033537 0.533419 16 1 0 3.144343 -1.497746 1.418591 17 1 0 3.704711 -1.765967 -0.273135 18 1 0 4.533112 -0.527262 0.765091 19 6 0 -2.152728 -2.147890 -0.079829 20 1 0 -1.105664 -2.456964 -0.203655 21 1 0 -2.475560 -2.263899 0.959611 22 1 0 -2.820435 -2.655197 -0.781610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341988 0.000000 3 C 2.380537 2.892392 0.000000 4 C 1.477237 2.397659 1.339884 0.000000 5 H 2.151134 1.089772 3.907916 3.429104 0.000000 6 H 2.600360 2.859903 1.100964 2.134725 3.696466 7 H 2.219472 3.164332 2.160305 1.090510 4.170402 8 H 1.088031 2.150176 3.194221 2.223530 2.563434 9 C 3.726334 4.051437 1.469064 2.493592 5.088222 10 C 2.465921 1.493990 2.865039 2.771316 2.190545 11 O 4.498206 4.494915 2.370415 3.477753 5.443961 12 O 3.077465 2.416326 3.225696 3.004121 3.156192 13 O 4.388457 4.974278 2.369487 2.941705 6.054892 14 O 3.443300 2.381600 3.369000 3.729687 2.738053 15 C 5.749060 6.196473 3.703622 4.324727 7.271279 16 H 5.879617 6.168650 4.055102 4.533539 7.224511 17 H 6.266614 6.614755 4.020006 4.902878 7.654647 18 H 6.295749 6.910629 4.370177 4.824536 7.998468 19 C 4.719735 3.726622 4.191474 4.715788 4.109900 20 H 4.877669 4.133266 3.805875 4.541303 4.731584 21 H 5.041105 3.997539 4.776159 5.072689 4.331472 22 H 5.442965 4.371700 4.957389 5.570539 4.557335 6 7 8 9 10 6 H 0.000000 7 H 3.132675 0.000000 8 H 3.334869 2.756486 0.000000 9 C 2.137448 2.856617 4.598127 0.000000 10 C 2.944498 3.415272 3.482562 3.523952 0.000000 11 O 2.637939 3.920133 5.459639 1.212493 3.640828 12 O 3.642963 3.282702 4.098220 3.515879 1.211743 13 O 3.254518 2.822579 5.120344 1.369892 4.555810 14 O 3.051549 4.531094 4.401828 3.847837 1.372065 15 C 4.485841 4.105947 6.533024 2.392283 5.531379 16 H 4.883597 4.233277 6.744548 2.760576 5.319136 17 H 4.578676 4.886860 7.079909 2.605332 5.882428 18 H 5.211490 4.432976 6.961378 3.237775 6.387619 19 C 3.998455 5.363340 5.741639 4.169376 2.395257 20 H 3.709627 5.130124 5.939223 3.442221 2.788606 21 H 4.771412 5.555695 6.061623 4.720678 2.580471 22 H 4.557848 6.312502 6.400643 4.982097 3.232016 11 12 13 14 15 11 O 0.000000 12 O 3.620214 0.000000 13 O 2.268760 4.308530 0.000000 14 O 3.589592 2.255241 5.096833 0.000000 15 C 2.674802 5.092494 1.454584 5.947039 0.000000 16 H 2.836651 4.674177 2.081242 5.781332 1.094703 17 H 2.506525 5.571826 2.102299 6.054647 1.095423 18 H 3.709057 5.925434 2.003549 6.912263 1.094473 19 C 3.529191 2.645457 5.368544 1.462549 5.882718 20 H 2.608396 2.847206 4.604442 2.081493 4.962512 21 H 4.158371 2.435715 5.771504 2.110327 6.204562 22 H 4.246773 3.671083 6.248512 2.007326 6.742660 16 17 18 19 20 16 H 0.000000 17 H 1.802191 0.000000 18 H 1.815925 1.816191 0.000000 19 C 5.543186 5.873059 6.931145 0.000000 20 H 4.649122 4.860248 6.038047 1.098728 0.000000 21 H 5.690427 6.321657 7.223243 1.094585 1.807506 22 H 6.462132 6.605059 7.809932 1.093476 1.820376 21 22 21 H 0.000000 22 H 1.817665 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3602316 0.6734676 0.5165665 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.5204756507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000167 0.000024 -0.000165 Rot= 1.000000 -0.000039 0.000027 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209602825986 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.39D-04 Max=4.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.73D-05 Max=9.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.13D-05 Max=1.84D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.42D-06 Max=2.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.12D-07 Max=5.28D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.54D-07 Max=1.01D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.46D-08 Max=2.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.95D-09 Max=2.86D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000927016 -0.000738705 -0.001105192 2 6 -0.002033932 0.001170619 0.002050271 3 6 -0.000191126 -0.001997944 -0.000520745 4 6 -0.001249167 -0.001723280 -0.001315858 5 1 -0.000159877 0.000194317 0.000348038 6 1 -0.000003028 -0.000272262 -0.000030209 7 1 -0.000129505 -0.000112417 -0.000095471 8 1 0.000027867 -0.000084352 -0.000219675 9 6 0.001591293 -0.000688067 -0.000189156 10 6 -0.002108051 0.001047332 0.001612346 11 8 0.004216011 -0.001478600 -0.000411631 12 8 -0.001535663 0.000246950 0.001149138 13 8 0.001933204 0.000055804 -0.000218372 14 8 -0.002622916 0.002541116 0.000899652 15 6 0.001336777 0.000059024 0.000523707 16 1 0.000073475 0.000023953 0.000033396 17 1 0.000141965 -0.000011829 0.000063202 18 1 0.000100870 0.000010690 0.000071038 19 6 0.001096270 0.001418246 -0.001990075 20 1 0.000137013 0.000330492 -0.000207413 21 1 0.000112365 -0.000100298 -0.000200445 22 1 0.000193169 0.000109210 -0.000246547 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216011 RMS 0.001140628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 71 Maximum DWI gradient std dev = 0.002143048 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 7.45837 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960937 2.415835 -0.135073 2 6 0 -2.005363 1.578720 -0.041109 3 6 0 0.692215 0.836374 -0.809642 4 6 0 0.379609 1.821030 0.043330 5 1 0 -3.040371 1.870253 -0.217682 6 1 0 0.126889 0.677042 -1.740838 7 1 0 0.960741 2.094316 0.925006 8 1 0 -1.047822 3.477559 -0.356878 9 6 0 1.566410 -0.303850 -0.501924 10 6 0 -1.813111 0.172192 0.423858 11 8 0 1.262426 -1.461519 -0.696291 12 8 0 -1.341654 -0.173926 1.485004 13 8 0 2.740606 0.062137 0.101843 14 8 0 -2.265635 -0.743753 -0.492004 15 6 0 3.594746 -1.033182 0.534908 16 1 0 3.146998 -1.496802 1.419747 17 1 0 3.709722 -1.766186 -0.270993 18 1 0 4.536583 -0.526588 0.767487 19 6 0 -2.149573 -2.143777 -0.085686 20 1 0 -1.100534 -2.445697 -0.210994 21 1 0 -2.471851 -2.267555 0.953020 22 1 0 -2.813892 -2.651530 -0.790359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341795 0.000000 3 C 2.383832 2.901491 0.000000 4 C 1.477392 2.398736 1.339713 0.000000 5 H 2.151402 1.089684 3.918102 3.430279 0.000000 6 H 2.604851 2.872038 1.100957 2.134439 3.711508 7 H 2.218106 3.161802 2.159521 1.090758 4.167114 8 H 1.088119 2.149926 3.195087 2.223019 2.563798 9 C 3.730784 4.063740 1.469359 2.494175 5.101955 10 C 2.464252 1.493812 2.870422 2.769746 2.191152 11 O 4.504684 4.511182 2.370296 3.478725 5.462951 12 O 3.078386 2.416878 3.228426 3.003501 3.156493 13 O 4.392886 4.984444 2.371952 2.944730 6.065565 14 O 3.436951 2.380111 3.368468 3.723172 2.740163 15 C 5.753159 6.206049 3.705096 4.327271 7.281559 16 H 5.882290 6.175740 4.054608 4.534421 7.231996 17 H 6.270792 6.625967 4.021046 4.904750 7.667482 18 H 6.300413 6.919769 4.373118 4.828679 8.007848 19 C 4.712256 3.725557 4.181050 4.704583 4.113804 20 H 4.864128 4.128378 3.787390 4.523324 4.731853 21 H 5.039935 3.999967 4.769976 5.067040 4.337650 22 H 5.435166 4.371511 4.945567 5.558532 4.563526 6 7 8 9 10 6 H 0.000000 7 H 3.132204 0.000000 8 H 3.337392 2.755161 0.000000 9 C 2.137586 2.855550 4.599380 0.000000 10 C 2.950320 3.411740 3.481474 3.536220 0.000000 11 O 2.637037 3.919640 5.463235 1.212593 3.658234 12 O 3.645109 3.280174 4.100269 3.524429 1.211652 13 O 3.256547 2.824052 5.121301 1.370116 4.566416 14 O 3.049986 4.524606 4.395543 3.857225 1.372056 15 C 4.486637 4.107481 6.534179 2.391881 5.541677 16 H 4.882207 4.233275 6.745160 2.759387 5.327291 17 H 4.578919 4.887821 7.080852 2.604908 5.894219 18 H 5.214002 4.436282 6.962971 3.237738 6.397265 19 C 3.984825 5.353223 5.734703 4.167387 2.395111 20 H 3.687613 5.113812 5.925286 3.432891 2.786422 21 H 4.762454 5.550621 6.062179 4.720228 2.581921 22 H 4.542135 6.301856 6.393171 4.978136 3.232537 11 12 13 14 15 11 O 0.000000 12 O 3.632792 0.000000 13 O 2.267942 4.316678 0.000000 14 O 3.606125 2.255439 5.105347 0.000000 15 C 2.671898 5.099907 1.454930 5.956709 0.000000 16 H 2.833809 4.679985 2.081422 5.789514 1.094697 17 H 2.502590 5.579894 2.102607 6.066227 1.095441 18 H 3.706325 5.932358 2.003799 6.921246 1.094435 19 C 3.532712 2.645773 5.367968 1.462407 5.883516 20 H 2.605322 2.845258 4.597984 2.081596 4.959559 21 H 4.161099 2.437957 5.772493 2.110117 6.205005 22 H 4.247510 3.671959 6.245996 2.007290 6.741366 16 17 18 19 20 16 H 0.000000 17 H 1.802173 0.000000 18 H 1.815958 1.816245 0.000000 19 C 5.544238 5.874372 6.931658 0.000000 20 H 4.647715 4.858385 6.034691 1.098790 0.000000 21 H 5.690638 6.321505 7.223817 1.094575 1.807532 22 H 6.461438 6.603871 7.808440 1.093479 1.820336 21 22 21 H 0.000000 22 H 1.817635 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3626214 0.6710058 0.5156910 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.3885340856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000180 0.000036 -0.000178 Rot= 1.000000 -0.000039 0.000027 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210049604175 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.11D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.38D-04 Max=4.54D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.68D-05 Max=9.51D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=1.82D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=2.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.05D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.53D-07 Max=9.86D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.44D-08 Max=2.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.93D-09 Max=2.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000796376 -0.000723790 -0.001019730 2 6 -0.001825781 0.001099436 0.001902994 3 6 -0.000213338 -0.001954373 -0.000484330 4 6 -0.001105355 -0.001654589 -0.001241422 5 1 -0.000140156 0.000185374 0.000318721 6 1 -0.000011341 -0.000264263 -0.000023411 7 1 -0.000109066 -0.000105629 -0.000095782 8 1 0.000032505 -0.000082761 -0.000204592 9 6 0.001479338 -0.000698384 -0.000200085 10 6 -0.002005605 0.000985694 0.001553601 11 8 0.004030835 -0.001467227 -0.000422456 12 8 -0.001606774 0.000242827 0.001183931 13 8 0.001741069 0.000106017 -0.000207954 14 8 -0.002535673 0.002411265 0.000895591 15 6 0.001297907 0.000177260 0.000479726 16 1 0.000077073 0.000029690 0.000031104 17 1 0.000141362 -0.000000305 0.000058599 18 1 0.000094975 0.000027012 0.000064381 19 6 0.001034612 0.001359529 -0.001946514 20 1 0.000127597 0.000317785 -0.000202495 21 1 0.000108271 -0.000099692 -0.000198413 22 1 0.000183923 0.000109122 -0.000241466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004030835 RMS 0.001088292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 71 Maximum DWI gradient std dev = 0.002243797 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 7.63182 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963132 2.413658 -0.138128 2 6 0 -2.010816 1.581953 -0.035381 3 6 0 0.691514 0.830361 -0.811098 4 6 0 0.376383 1.815980 0.039578 5 1 0 -3.045666 1.877027 -0.206403 6 1 0 0.126242 0.667379 -1.741684 7 1 0 0.957045 2.090518 0.921468 8 1 0 -1.046501 3.474842 -0.364259 9 6 0 1.570868 -0.306021 -0.502555 10 6 0 -1.819210 0.175185 0.428592 11 8 0 1.271628 -1.464959 -0.697296 12 8 0 -1.345482 -0.173369 1.487819 13 8 0 2.744464 0.062438 0.101371 14 8 0 -2.271453 -0.738222 -0.489937 15 6 0 3.598735 -1.032453 0.536337 16 1 0 3.149923 -1.495606 1.420875 17 1 0 3.714965 -1.766004 -0.268912 18 1 0 4.540014 -0.525289 0.769762 19 6 0 -2.146457 -2.139640 -0.091686 20 1 0 -1.095491 -2.434359 -0.218502 21 1 0 -2.468124 -2.271351 0.946222 22 1 0 -2.807383 -2.647695 -0.799333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341616 0.000000 3 C 2.386959 2.910192 0.000000 4 C 1.477531 2.399813 1.339554 0.000000 5 H 2.151647 1.089602 3.927809 3.431421 0.000000 6 H 2.609141 2.883563 1.100948 2.134186 3.725767 7 H 2.216809 3.159493 2.158770 1.090995 4.164057 8 H 1.088208 2.149673 3.195879 2.222500 2.564097 9 C 3.735052 4.075678 1.469635 2.494713 5.115251 10 C 2.462682 1.493646 2.875730 2.768423 2.191730 11 O 4.511152 4.527278 2.370227 3.479801 5.481686 12 O 3.079384 2.417429 3.231385 3.003286 3.156761 13 O 4.396801 4.994028 2.374217 2.947293 6.075613 14 O 3.430717 2.378605 3.367903 3.716903 2.742139 15 C 5.756841 6.215227 3.706426 4.329423 7.291420 16 H 5.884731 6.182659 4.054084 4.535098 7.239338 17 H 6.274653 6.636860 4.021981 4.906313 7.679956 18 H 6.304466 6.928354 4.375826 4.832239 8.016643 19 C 4.704779 3.724490 4.170437 4.693494 4.117688 20 H 4.850489 4.123362 3.768681 4.505374 4.731953 21 H 5.038861 4.002577 4.763623 5.061570 4.344092 22 H 5.427315 4.371277 4.933487 5.546578 4.569623 6 7 8 9 10 6 H 0.000000 7 H 3.131763 0.000000 8 H 3.339832 2.753842 0.000000 9 C 2.137731 2.854473 4.600508 0.000000 10 C 2.955865 3.408668 3.480435 3.548411 0.000000 11 O 2.636194 3.919283 5.466834 1.212685 3.675728 12 O 3.647262 3.278348 4.102320 3.533310 1.211557 13 O 3.258511 2.824984 5.121790 1.370335 4.576779 14 O 3.048200 4.518521 4.389329 3.866572 1.372054 15 C 4.487429 4.108503 6.534907 2.391495 5.551948 16 H 4.880874 4.233013 6.745519 2.758280 5.335583 17 H 4.579229 4.888342 7.081463 2.604475 5.906083 18 H 5.216435 4.438820 6.963921 3.237699 6.406777 19 C 3.970770 5.343448 5.727706 4.165270 2.395036 20 H 3.665173 5.097739 5.911201 3.423445 2.784281 21 H 4.753073 5.546016 6.062764 4.719632 2.583519 22 H 4.525913 6.291481 6.385566 4.973991 3.233100 11 12 13 14 15 11 O 0.000000 12 O 3.645846 0.000000 13 O 2.267170 4.324986 0.000000 14 O 3.622784 2.255660 5.113719 0.000000 15 C 2.669146 5.107702 1.455253 5.966483 0.000000 16 H 2.831180 4.686305 2.081583 5.797944 1.094691 17 H 2.498807 5.588444 2.102899 6.078025 1.095460 18 H 3.703726 5.939572 2.004038 6.930242 1.094398 19 C 3.536278 2.646246 5.367264 1.462259 5.884514 20 H 2.602351 2.843607 4.591467 2.081692 4.956902 21 H 4.163792 2.440323 5.773337 2.109910 6.205615 22 H 4.248247 3.672942 6.243324 2.007245 6.740280 16 17 18 19 20 16 H 0.000000 17 H 1.802156 0.000000 18 H 1.815989 1.816294 0.000000 19 C 5.545652 5.875991 6.932323 0.000000 20 H 4.646758 4.856925 6.031594 1.098849 0.000000 21 H 5.691180 6.321591 7.224532 1.094564 1.807561 22 H 6.461124 6.603010 7.807106 1.093484 1.820289 21 22 21 H 0.000000 22 H 1.817607 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3649911 0.6685660 0.5148289 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.2576566683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000193 0.000048 -0.000189 Rot= 1.000000 -0.000040 0.000027 -0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210475547356 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.16D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.37D-04 Max=4.50D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.63D-05 Max=9.48D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.10D-05 Max=1.80D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=2.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.98D-07 Max=5.23D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.51D-07 Max=9.61D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.42D-08 Max=2.18D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.91D-09 Max=2.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000676031 -0.000707582 -0.000938650 2 6 -0.001635259 0.001034521 0.001768869 3 6 -0.000233227 -0.001911809 -0.000450344 4 6 -0.000973059 -0.001589665 -0.001171265 5 1 -0.000122282 0.000177164 0.000292450 6 1 -0.000018948 -0.000256549 -0.000017092 7 1 -0.000090372 -0.000099430 -0.000095836 8 1 0.000036806 -0.000080932 -0.000190156 9 6 0.001373957 -0.000708455 -0.000209936 10 6 -0.001907781 0.000928185 0.001494068 11 8 0.003850703 -0.001454494 -0.000434021 12 8 -0.001671315 0.000236039 0.001211641 13 8 0.001560245 0.000148934 -0.000197273 14 8 -0.002437800 0.002286829 0.000881623 15 6 0.001264267 0.000287653 0.000439165 16 1 0.000080858 0.000034946 0.000029078 17 1 0.000141214 0.000010518 0.000054376 18 1 0.000089512 0.000042547 0.000058127 19 6 0.000972103 0.001305470 -0.001896955 20 1 0.000118207 0.000304768 -0.000196935 21 1 0.000104012 -0.000097709 -0.000195568 22 1 0.000174191 0.000109052 -0.000235367 ------------------------------------------------------------------- Cartesian Forces: Max 0.003850703 RMS 0.001039151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 71 Maximum DWI gradient std dev = 0.002342963 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 7.80527 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965057 2.411431 -0.141072 2 6 0 -2.015935 1.585140 -0.029796 3 6 0 0.690718 0.824198 -0.812516 4 6 0 0.373415 1.810894 0.035868 5 1 0 -3.050531 1.883815 -0.195546 6 1 0 0.125280 0.657546 -1.742339 7 1 0 0.953866 2.086768 0.917762 8 1 0 -1.044956 3.472062 -0.371444 9 6 0 1.575205 -0.308327 -0.503246 10 6 0 -1.825287 0.178139 0.433360 11 8 0 1.280836 -1.468534 -0.698379 12 8 0 -1.349644 -0.172805 1.490826 13 8 0 2.748079 0.062852 0.100903 14 8 0 -2.277298 -0.732722 -0.487818 15 6 0 3.602813 -1.031343 0.537709 16 1 0 3.153138 -1.494155 1.421979 17 1 0 3.720460 -1.765409 -0.266891 18 1 0 4.543406 -0.523340 0.771911 19 6 0 -2.143396 -2.135476 -0.097803 20 1 0 -1.090562 -2.422990 -0.226147 21 1 0 -2.464394 -2.275236 0.939246 22 1 0 -2.800949 -2.643685 -0.808487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341448 0.000000 3 C 2.389924 2.918502 0.000000 4 C 1.477653 2.400889 1.339405 0.000000 5 H 2.151870 1.089527 3.937053 3.432532 0.000000 6 H 2.613236 2.894484 1.100937 2.133964 3.739262 7 H 2.215581 3.157406 2.158053 1.091223 4.161231 8 H 1.088298 2.149418 3.196606 2.221971 2.564332 9 C 3.739142 4.087256 1.469891 2.495204 5.128119 10 C 2.461210 1.493490 2.880951 2.767341 2.192277 11 O 4.517605 4.543196 2.370208 3.480974 5.500166 12 O 3.080466 2.417976 3.234575 3.003481 3.156985 13 O 4.400199 5.003026 2.376282 2.949391 6.085036 14 O 3.424602 2.377095 3.367275 3.710863 2.744008 15 C 5.760110 6.224016 3.707619 4.331185 7.300876 16 H 5.886957 6.189429 4.053547 4.535583 7.246557 17 H 6.278207 6.647452 4.022823 4.907577 7.692090 18 H 6.307898 6.936381 4.378296 4.835208 8.024852 19 C 4.697309 3.723420 4.159650 4.682525 4.121547 20 H 4.836797 4.118249 3.749802 4.487500 4.731911 21 H 5.037851 4.005330 4.757089 5.056255 4.350750 22 H 5.419422 4.370992 4.921175 5.534690 4.575615 6 7 8 9 10 6 H 0.000000 7 H 3.131352 0.000000 8 H 3.342200 2.752522 0.000000 9 C 2.137884 2.853385 4.601516 0.000000 10 C 2.961116 3.406053 3.479447 3.560509 0.000000 11 O 2.635409 3.919055 5.470437 1.212770 3.693287 12 O 3.649416 3.277229 4.104380 3.542517 1.211459 13 O 3.260410 2.825366 5.121810 1.370547 4.586882 14 O 3.046153 4.512826 4.383197 3.875839 1.372061 15 C 4.488229 4.109011 6.535209 2.391135 5.562194 16 H 4.879616 4.232498 6.745641 2.757272 5.344029 17 H 4.579626 4.888426 7.081752 2.604048 5.918026 18 H 5.218791 4.440578 6.964214 3.237664 6.416147 19 C 3.956306 5.334018 5.720658 4.163034 2.395025 20 H 3.642363 5.081941 5.897018 3.413928 2.782201 21 H 4.743261 5.541845 6.063345 4.718886 2.585233 22 H 4.509215 6.281382 6.377843 4.969688 3.233697 11 12 13 14 15 11 O 0.000000 12 O 3.659365 0.000000 13 O 2.266449 4.333445 0.000000 14 O 3.639515 2.255899 5.121907 0.000000 15 C 2.666575 5.115891 1.455552 5.976334 0.000000 16 H 2.828796 4.693160 2.081727 5.806611 1.094686 17 H 2.495211 5.597491 2.103172 6.090020 1.095479 18 H 3.701284 5.947079 2.004264 6.939218 1.094364 19 C 3.539897 2.646858 5.366437 1.462108 5.885737 20 H 2.599523 2.842261 4.584924 2.081782 4.954586 21 H 4.166453 2.442770 5.774023 2.109708 6.206408 22 H 4.249008 3.674013 6.240515 2.007192 6.739440 16 17 18 19 20 16 H 0.000000 17 H 1.802142 0.000000 18 H 1.816017 1.816339 0.000000 19 C 5.547459 5.877954 6.933160 0.000000 20 H 4.646294 4.855925 6.028797 1.098906 0.000000 21 H 5.692081 6.321954 7.225400 1.094552 1.807591 22 H 6.461234 6.602534 7.805964 1.093492 1.820233 21 22 21 H 0.000000 22 H 1.817579 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3673366 0.6661506 0.5139811 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.1279159649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000205 0.000061 -0.000198 Rot= 1.000000 -0.000040 0.000027 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210882030190 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.21D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.36D-04 Max=4.47D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.60D-05 Max=9.44D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.08D-05 Max=1.78D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.30D-06 Max=2.73D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.92D-07 Max=5.20D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.50D-07 Max=9.36D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.40D-08 Max=2.15D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.88D-09 Max=2.75D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565798 -0.000690196 -0.000861688 2 6 -0.001461262 0.000975235 0.001646768 3 6 -0.000251356 -0.001870447 -0.000418349 4 6 -0.000851986 -0.001528228 -0.001105307 5 1 -0.000106113 0.000169575 0.000268916 6 1 -0.000025920 -0.000249162 -0.000011184 7 1 -0.000073328 -0.000093741 -0.000095705 8 1 0.000040729 -0.000078886 -0.000176318 9 6 0.001274981 -0.000718000 -0.000218610 10 6 -0.001814238 0.000874586 0.001434215 11 8 0.003677084 -0.001440635 -0.000445902 12 8 -0.001729432 0.000227120 0.001232901 13 8 0.001390777 0.000185389 -0.000186669 14 8 -0.002330815 0.002168346 0.000858787 15 6 0.001234713 0.000389970 0.000401588 16 1 0.000084690 0.000039734 0.000027258 17 1 0.000141354 0.000020627 0.000050483 18 1 0.000084418 0.000057173 0.000052248 19 6 0.000908965 0.001255628 -0.001842238 20 1 0.000108918 0.000291491 -0.000190843 21 1 0.000099564 -0.000094526 -0.000191957 22 1 0.000164055 0.000108946 -0.000228395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003677084 RMS 0.000993082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 71 Maximum DWI gradient std dev = 0.002436775 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 7.97872 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966716 2.409159 -0.143897 2 6 0 -2.020725 1.588286 -0.024348 3 6 0 0.689823 0.817887 -0.813893 4 6 0 0.370704 1.805774 0.032202 5 1 0 -3.054977 1.890621 -0.185082 6 1 0 0.123999 0.647545 -1.742797 7 1 0 0.951200 2.083066 0.913891 8 1 0 -1.043186 3.469228 -0.378413 9 6 0 1.579418 -0.310769 -0.503996 10 6 0 -1.831334 0.181054 0.438150 11 8 0 1.290039 -1.472241 -0.699543 12 8 0 -1.354142 -0.172239 1.494018 13 8 0 2.751443 0.063371 0.100440 14 8 0 -2.283132 -0.727259 -0.485667 15 6 0 3.606985 -1.029845 0.539021 16 1 0 3.156659 -1.492450 1.423062 17 1 0 3.726221 -1.764394 -0.264930 18 1 0 4.546760 -0.520722 0.773929 19 6 0 -2.140408 -2.131281 -0.104012 20 1 0 -1.085777 -2.411632 -0.233894 21 1 0 -2.460679 -2.279161 0.932121 22 1 0 -2.794631 -2.639498 -0.817773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341290 0.000000 3 C 2.392731 2.926426 0.000000 4 C 1.477760 2.401964 1.339266 0.000000 5 H 2.152072 1.089458 3.945844 3.433613 0.000000 6 H 2.617140 2.904807 1.100926 2.133771 3.752013 7 H 2.214420 3.155541 2.157367 1.091441 4.158634 8 H 1.088389 2.149159 3.197275 2.221434 2.564504 9 C 3.743057 4.098476 1.470129 2.495647 5.140568 10 C 2.459836 1.493344 2.886070 2.766492 2.192792 11 O 4.524042 4.558934 2.370237 3.482242 5.518394 12 O 3.081636 2.418516 3.237993 3.004086 3.157152 13 O 4.403081 5.011439 2.378145 2.951024 6.093839 14 O 3.418607 2.375589 3.366552 3.705035 2.745795 15 C 5.762973 6.232425 3.708682 4.332564 7.309937 16 H 5.888984 6.196066 4.053011 4.535892 7.253669 17 H 6.281468 6.657757 4.023586 4.908551 7.703905 18 H 6.310707 6.943848 4.380527 4.837581 8.032477 19 C 4.689855 3.722345 4.148703 4.671685 4.125373 20 H 4.823100 4.113074 3.730810 4.469748 4.731755 21 H 5.036873 4.008185 4.750362 5.051067 4.357570 22 H 5.411498 4.370653 4.908660 5.522883 4.581490 6 7 8 9 10 6 H 0.000000 7 H 3.130970 0.000000 8 H 3.344511 2.751194 0.000000 9 C 2.138046 2.852281 4.602412 0.000000 10 C 2.966053 3.403892 3.478511 3.572501 0.000000 11 O 2.634677 3.918953 5.474046 1.212846 3.710890 12 O 3.651564 3.276820 4.106455 3.552046 1.211358 13 O 3.262245 2.825198 5.121364 1.370753 4.596710 14 O 3.043803 4.507504 4.377153 3.884983 1.372076 15 C 4.489045 4.109006 6.535092 2.390812 5.572412 16 H 4.878449 4.231739 6.745536 2.756376 5.352639 17 H 4.580125 4.888078 7.081731 2.603639 5.930051 18 H 5.221071 4.441548 6.963841 3.237637 6.425366 19 C 3.941450 5.324931 5.713571 4.160692 2.395070 20 H 3.619241 5.066458 5.882789 3.404386 2.780201 21 H 4.733008 5.538076 6.063890 4.717986 2.587034 22 H 4.492073 6.271564 6.370018 4.965253 3.234315 11 12 13 14 15 11 O 0.000000 12 O 3.673338 0.000000 13 O 2.265784 4.342050 0.000000 14 O 3.656267 2.256153 5.129869 0.000000 15 C 2.664206 5.124479 1.455825 5.986236 0.000000 16 H 2.826682 4.700565 2.081852 5.815504 1.094681 17 H 2.491831 5.607044 2.103428 6.102187 1.095498 18 H 3.699019 5.954882 2.004474 6.948141 1.094333 19 C 3.543580 2.647595 5.365492 1.461954 5.887205 20 H 2.596880 2.841229 4.578392 2.081864 4.952651 21 H 4.169093 2.445256 5.774545 2.109514 6.207405 22 H 4.249823 3.675153 6.237591 2.007133 6.738884 16 17 18 19 20 16 H 0.000000 17 H 1.802129 0.000000 18 H 1.816042 1.816379 0.000000 19 C 5.549683 5.880292 6.934183 0.000000 20 H 4.646360 4.855430 6.026336 1.098960 0.000000 21 H 5.693367 6.322630 7.226434 1.094538 1.807622 22 H 6.461803 6.602495 7.805046 1.093502 1.820170 21 22 21 H 0.000000 22 H 1.817552 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3696539 0.6637619 0.5131479 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.9993952464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000216 0.000075 -0.000206 Rot= 1.000000 -0.000040 0.000027 -0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211270351608 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9947 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=2.25D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.35D-04 Max=4.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.57D-05 Max=9.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.07D-05 Max=1.76D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=2.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.85D-07 Max=5.18D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.49D-07 Max=9.12D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.39D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.86D-09 Max=2.71D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000465350 -0.000671758 -0.000788654 2 6 -0.001302711 0.000920959 0.001535646 3 6 -0.000268234 -0.001830405 -0.000387935 4 6 -0.000741709 -0.001470011 -0.001043439 5 1 -0.000091509 0.000162519 0.000247845 6 1 -0.000032328 -0.000242131 -0.000005626 7 1 -0.000057835 -0.000088494 -0.000095447 8 1 0.000044257 -0.000076642 -0.000163062 9 6 0.001182301 -0.000726796 -0.000226038 10 6 -0.001724745 0.000824740 0.001374483 11 8 0.003511150 -0.001425800 -0.000457719 12 8 -0.001781324 0.000216585 0.001248310 13 8 0.001232616 0.000216185 -0.000176415 14 8 -0.002216255 0.002056170 0.000828164 15 6 0.001208213 0.000484085 0.000366582 16 1 0.000088445 0.000044065 0.000025590 17 1 0.000141629 0.000030015 0.000046874 18 1 0.000079634 0.000070788 0.000046717 19 6 0.000845448 0.001209491 -0.001783222 20 1 0.000099799 0.000278011 -0.000184324 21 1 0.000094909 -0.000090324 -0.000187636 22 1 0.000153599 0.000108751 -0.000220694 ------------------------------------------------------------------- Cartesian Forces: Max 0.003511150 RMS 0.000949962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 71 Maximum DWI gradient std dev = 0.002520524 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 8.15217 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968111 2.406849 -0.146598 2 6 0 -2.025192 1.591393 -0.019031 3 6 0 0.688830 0.811430 -0.815225 4 6 0 0.368245 1.800622 0.028582 5 1 0 -3.059016 1.897444 -0.174986 6 1 0 0.122395 0.637378 -1.743053 7 1 0 0.949043 2.079412 0.909859 8 1 0 -1.041193 3.466351 -0.385147 9 6 0 1.583503 -0.313350 -0.504805 10 6 0 -1.837344 0.183929 0.442947 11 8 0 1.299228 -1.476079 -0.700792 12 8 0 -1.358977 -0.171676 1.497388 13 8 0 2.754552 0.063990 0.099984 14 8 0 -2.288916 -0.721839 -0.483511 15 6 0 3.611257 -1.027958 0.540272 16 1 0 3.160497 -1.490492 1.424123 17 1 0 3.732258 -1.762953 -0.263031 18 1 0 4.550076 -0.517426 0.775814 19 6 0 -2.137510 -2.127055 -0.110287 20 1 0 -1.081163 -2.400328 -0.241712 21 1 0 -2.456999 -2.283076 0.924879 22 1 0 -2.788471 -2.635131 -0.827142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341143 0.000000 3 C 2.395387 2.933971 0.000000 4 C 1.477852 2.403037 1.339137 0.000000 5 H 2.152251 1.089394 3.954198 3.434666 0.000000 6 H 2.620859 2.914538 1.100912 2.133606 3.764038 7 H 2.213322 3.153898 2.156712 1.091650 4.156265 8 H 1.088481 2.148899 3.197898 2.220888 2.564615 9 C 3.746803 4.109344 1.470351 2.496043 5.152608 10 C 2.458557 1.493206 2.891074 2.765866 2.193275 11 O 4.530462 4.574489 2.370311 3.483602 5.536372 12 O 3.082898 2.419046 3.241634 3.005103 3.157250 13 O 4.405452 5.019271 2.379807 2.952194 6.102027 14 O 3.412730 2.374096 3.365697 3.699399 2.747523 15 C 5.765440 6.240463 3.709623 4.333568 7.318614 16 H 5.890827 6.202587 4.052489 4.536038 7.260689 17 H 6.284447 6.667789 4.024279 4.909245 7.715417 18 H 6.312893 6.950759 4.382521 4.839360 8.039521 19 C 4.682425 3.721263 4.137611 4.660981 4.129159 20 H 4.809447 4.107872 3.711762 4.452170 4.731511 21 H 5.035896 4.011101 4.743434 5.045982 4.364501 22 H 5.403556 4.370257 4.895972 5.511172 4.587237 6 7 8 9 10 6 H 0.000000 7 H 3.130616 0.000000 8 H 3.346780 2.749851 0.000000 9 C 2.138219 2.851163 4.603205 0.000000 10 C 2.970655 3.402178 3.477627 3.584371 0.000000 11 O 2.633997 3.918972 5.477665 1.212914 3.728519 12 O 3.653696 3.277124 4.108549 3.561887 1.211254 13 O 3.264017 2.824480 5.120458 1.370953 4.606248 14 O 3.041108 4.502540 4.371204 3.893963 1.372100 15 C 4.489886 4.108494 6.534562 2.390531 5.582598 16 H 4.877387 4.230746 6.745217 2.755601 5.361419 17 H 4.580738 4.887303 7.081410 2.603258 5.942156 18 H 5.223277 4.441731 6.962801 3.237621 6.434426 19 C 3.926218 5.316190 5.706458 4.158258 2.395165 20 H 3.595863 5.051328 5.868569 3.394869 2.778300 21 H 4.722307 5.534677 6.064370 4.716935 2.588888 22 H 4.474522 6.262036 6.362109 4.960718 3.234945 11 12 13 14 15 11 O 0.000000 12 O 3.687752 0.000000 13 O 2.265176 4.350793 0.000000 14 O 3.672992 2.256419 5.137564 0.000000 15 C 2.662054 5.133470 1.456072 5.996156 0.000000 16 H 2.824853 4.708534 2.081958 5.824603 1.094676 17 H 2.488688 5.617109 2.103666 6.114497 1.095516 18 H 3.696944 5.962979 2.004669 6.956975 1.094305 19 C 3.547342 2.648442 5.364435 1.461798 5.888936 20 H 2.594465 2.840517 4.571906 2.081937 4.951131 21 H 4.171725 2.447739 5.774897 2.109330 6.208621 22 H 4.250723 3.676344 6.234574 2.007069 6.738645 16 17 18 19 20 16 H 0.000000 17 H 1.802120 0.000000 18 H 1.816065 1.816415 0.000000 19 C 5.552343 5.883033 6.935409 0.000000 20 H 4.646987 4.855483 6.024245 1.099009 0.000000 21 H 5.695060 6.323651 7.227644 1.094525 1.807653 22 H 6.462864 6.602940 7.804384 1.093513 1.820099 21 22 21 H 0.000000 22 H 1.817524 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3719394 0.6614019 0.5123299 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.8721862872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000226 0.000089 -0.000212 Rot= 1.000000 -0.000040 0.000026 -0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211641739827 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.30D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.35D-04 Max=4.41D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.55D-05 Max=9.36D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.06D-05 Max=1.75D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.23D-06 Max=2.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.79D-07 Max=5.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.48D-07 Max=8.88D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.37D-08 Max=2.08D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.84D-09 Max=2.67D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374281 -0.000652427 -0.000719452 2 6 -0.001158528 0.000871204 0.001434539 3 6 -0.000284221 -0.001791803 -0.000358733 4 6 -0.000641702 -0.001414757 -0.000985509 5 1 -0.000078345 0.000155923 0.000228984 6 1 -0.000038240 -0.000235484 -0.000000347 7 1 -0.000043789 -0.000083616 -0.000095118 8 1 0.000047383 -0.000074229 -0.000150378 9 6 0.001095730 -0.000734610 -0.000232183 10 6 -0.001639118 0.000778422 0.001315282 11 8 0.003353801 -0.001410068 -0.000469162 12 8 -0.001827263 0.000204911 0.001258438 13 8 0.001085646 0.000242069 -0.000166707 14 8 -0.002095669 0.001950515 0.000790859 15 6 0.001183870 0.000569955 0.000333764 16 1 0.000092018 0.000047960 0.000024027 17 1 0.000141909 0.000038677 0.000043504 18 1 0.000075112 0.000083311 0.000041507 19 6 0.000781821 0.001166529 -0.001720755 20 1 0.000090914 0.000264385 -0.000177481 21 1 0.000090039 -0.000085289 -0.000182669 22 1 0.000142915 0.000108423 -0.000212408 ------------------------------------------------------------------- Cartesian Forces: Max 0.003353801 RMS 0.000909674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 71 Maximum DWI gradient std dev = 0.002591083 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 8.32562 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969248 2.404509 -0.149168 2 6 0 -2.029344 1.594463 -0.013838 3 6 0 0.687733 0.804828 -0.816509 4 6 0 0.366032 1.795442 0.025011 5 1 0 -3.062662 1.904284 -0.165231 6 1 0 0.120464 0.627043 -1.743101 7 1 0 0.947386 2.075808 0.905669 8 1 0 -1.038982 3.463444 -0.391628 9 6 0 1.587456 -0.316071 -0.505671 10 6 0 -1.843307 0.186764 0.447741 11 8 0 1.308396 -1.480044 -0.702128 12 8 0 -1.364147 -0.171122 1.500928 13 8 0 2.757404 0.064704 0.099534 14 8 0 -2.294614 -0.716465 -0.481371 15 6 0 3.615630 -1.025682 0.541460 16 1 0 3.164660 -1.488284 1.425162 17 1 0 3.738574 -1.761086 -0.261197 18 1 0 4.553352 -0.513448 0.777560 19 6 0 -2.134721 -2.122798 -0.116603 20 1 0 -1.076745 -2.389123 -0.249567 21 1 0 -2.453375 -2.286930 0.917550 22 1 0 -2.782509 -2.630587 -0.836548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341004 0.000000 3 C 2.397897 2.941141 0.000000 4 C 1.477929 2.404106 1.339016 0.000000 5 H 2.152409 1.089337 3.962124 3.435692 0.000000 6 H 2.624400 2.923683 1.100897 2.133466 3.775355 7 H 2.212286 3.152476 2.156086 1.091850 4.154122 8 H 1.088574 2.148635 3.198485 2.220334 2.564667 9 C 3.750385 4.119864 1.470556 2.496395 5.164249 10 C 2.457371 1.493078 2.895945 2.765452 2.193726 11 O 4.536868 4.589863 2.370431 3.485052 5.554104 12 O 3.084257 2.419565 3.245490 3.006531 3.157269 13 O 4.407320 5.026527 2.381272 2.952908 6.109609 14 O 3.406968 2.372623 3.364675 3.693932 2.749212 15 C 5.767520 6.248140 3.710448 4.334207 7.326916 16 H 5.892499 6.209003 4.051989 4.536033 7.267627 17 H 6.287156 6.677558 4.024912 4.909669 7.726640 18 H 6.314460 6.957117 4.384281 4.840553 8.045990 19 C 4.675029 3.720174 4.126391 4.650421 4.132895 20 H 4.795888 4.102678 3.692713 4.434815 4.731207 21 H 5.034891 4.014038 4.736295 5.040977 4.371489 22 H 5.395609 4.369801 4.883140 5.499575 4.592843 6 7 8 9 10 6 H 0.000000 7 H 3.130288 0.000000 8 H 3.349024 2.748485 0.000000 9 C 2.138402 2.850027 4.603902 0.000000 10 C 2.974900 3.400905 3.476796 3.596105 0.000000 11 O 2.633367 3.919109 5.481301 1.212973 3.746155 12 O 3.655799 3.278142 4.110666 3.572032 1.211148 13 O 3.265728 2.823218 5.119103 1.371145 4.615484 14 O 3.038021 4.497913 4.365352 3.902739 1.372132 15 C 4.490758 4.107483 6.533630 2.390297 5.592746 16 H 4.876436 4.229530 6.744697 2.754954 5.370370 17 H 4.581476 4.886110 7.080803 2.602911 5.954336 18 H 5.225414 4.441131 6.961097 3.237619 6.443317 19 C 3.910623 5.307797 5.699331 4.155747 2.395304 20 H 3.572284 5.036594 5.854413 3.385425 2.776517 21 H 4.711152 5.531618 6.064756 4.715736 2.590766 22 H 4.456595 6.252806 6.354137 4.956113 3.235578 11 12 13 14 15 11 O 0.000000 12 O 3.702596 0.000000 13 O 2.264626 4.359668 0.000000 14 O 3.689643 2.256695 5.144954 0.000000 15 C 2.660129 5.142863 1.456294 6.006062 0.000000 16 H 2.823322 4.717070 2.082047 5.833887 1.094671 17 H 2.485794 5.627685 2.103885 6.126913 1.095533 18 H 3.695068 5.971369 2.004846 6.965684 1.094280 19 C 3.551200 2.649383 5.363279 1.461641 5.890946 20 H 2.592322 2.840134 4.565505 2.081999 4.950058 21 H 4.174368 2.450182 5.775080 2.109158 6.210074 22 H 4.251743 3.677569 6.231491 2.007002 6.738754 16 17 18 19 20 16 H 0.000000 17 H 1.802112 0.000000 18 H 1.816084 1.816448 0.000000 19 C 5.555455 5.886199 6.936847 0.000000 20 H 4.648198 4.856117 6.022553 1.099054 0.000000 21 H 5.697177 6.325045 7.229043 1.094511 1.807682 22 H 6.464442 6.603907 7.804004 1.093527 1.820023 21 22 21 H 0.000000 22 H 1.817496 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3741900 0.6590728 0.5115275 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.7463859151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000236 0.000103 -0.000216 Rot= 1.000000 -0.000040 0.000026 -0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211997356741 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.35D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.34D-04 Max=4.38D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.52D-05 Max=9.32D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.05D-05 Max=1.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=2.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.73D-07 Max=5.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.47D-07 Max=8.65D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.35D-08 Max=2.05D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.82D-09 Max=2.63D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292088 -0.000632365 -0.000654003 2 6 -0.001027683 0.000825509 0.001342551 3 6 -0.000299609 -0.001754705 -0.000330413 4 6 -0.000551366 -0.001362205 -0.000931375 5 1 -0.000066500 0.000149733 0.000212104 6 1 -0.000043717 -0.000229239 0.000004712 7 1 -0.000031088 -0.000079046 -0.000094763 8 1 0.000050112 -0.000071676 -0.000138273 9 6 0.001015106 -0.000741265 -0.000237027 10 6 -0.001557256 0.000735435 0.001256967 11 8 0.003205645 -0.001393459 -0.000479985 12 8 -0.001867555 0.000192516 0.001263841 13 8 0.000949680 0.000263699 -0.000157698 14 8 -0.001970581 0.001851449 0.000747983 15 6 0.001160919 0.000647643 0.000302805 16 1 0.000095330 0.000051437 0.000022529 17 1 0.000142083 0.000046623 0.000040331 18 1 0.000070813 0.000094688 0.000036592 19 6 0.000718384 0.001126235 -0.001655662 20 1 0.000082316 0.000250673 -0.000170411 21 1 0.000084957 -0.000079602 -0.000177128 22 1 0.000132098 0.000107924 -0.000203678 ------------------------------------------------------------------- Cartesian Forces: Max 0.003205645 RMS 0.000872099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.002645685 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 8.49907 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970134 2.402146 -0.151602 2 6 0 -2.033187 1.597499 -0.008763 3 6 0 0.686530 0.798084 -0.817738 4 6 0 0.364058 1.790239 0.021489 5 1 0 -3.065928 1.911139 -0.155793 6 1 0 0.118199 0.616541 -1.742931 7 1 0 0.946221 2.072258 0.901321 8 1 0 -1.036558 3.460518 -0.397838 9 6 0 1.591276 -0.318930 -0.506590 10 6 0 -1.849215 0.189559 0.452518 11 8 0 1.317539 -1.484132 -0.703552 12 8 0 -1.369651 -0.170581 1.504629 13 8 0 2.759998 0.065507 0.099090 14 8 0 -2.300186 -0.711140 -0.479270 15 6 0 3.620104 -1.023023 0.542582 16 1 0 3.169147 -1.485831 1.426178 17 1 0 3.745168 -1.758795 -0.259432 18 1 0 4.556586 -0.508793 0.779164 19 6 0 -2.132056 -2.118509 -0.122934 20 1 0 -1.072550 -2.378061 -0.257426 21 1 0 -2.449830 -2.290679 0.910169 22 1 0 -2.776786 -2.625868 -0.845944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340874 0.000000 3 C 2.400269 2.947943 0.000000 4 C 1.477991 2.405171 1.338904 0.000000 5 H 2.152548 1.089285 3.969636 3.436692 0.000000 6 H 2.627771 2.932248 1.100881 2.133352 3.785982 7 H 2.211309 3.151273 2.155487 1.092041 4.152203 8 H 1.088667 2.148369 3.199047 2.219773 2.564665 9 C 3.753810 4.130044 1.470747 2.496703 5.175502 10 C 2.456275 1.492957 2.900665 2.765237 2.194145 11 O 4.543264 4.605056 2.370594 3.486590 5.571597 12 O 3.085715 2.420070 3.249550 3.008365 3.157201 13 O 4.408697 5.033215 2.382543 2.953176 6.116595 14 O 3.401316 2.371176 3.363449 3.688610 2.750881 15 C 5.769225 6.255463 3.711166 4.334492 7.334853 16 H 5.894014 6.215324 4.051520 4.535891 7.274490 17 H 6.289605 6.687073 4.025494 4.909834 7.737584 18 H 6.315419 6.962931 4.385813 4.841169 8.051891 19 C 4.667677 3.719076 4.115057 4.640016 4.136576 20 H 4.782475 4.097528 3.673718 4.417732 4.730869 21 H 5.033832 4.016958 4.728940 5.036031 4.378484 22 H 5.387674 4.369284 4.870195 5.488109 4.598298 6 7 8 9 10 6 H 0.000000 7 H 3.129984 0.000000 8 H 3.351260 2.747088 0.000000 9 C 2.138598 2.848874 4.604515 0.000000 10 C 2.978763 3.400065 3.476016 3.607690 0.000000 11 O 2.632784 3.919362 5.484960 1.213022 3.763784 12 O 3.657855 3.279873 4.112810 3.582470 1.211041 13 O 3.267381 2.821419 5.117311 1.371332 4.624408 14 O 3.034496 4.493606 4.359600 3.911273 1.372174 15 C 4.491668 4.105984 6.532306 2.390115 5.602849 16 H 4.875603 4.228104 6.743986 2.754438 5.379489 17 H 4.582346 4.884508 7.079922 2.602605 5.966581 18 H 5.227487 4.439761 6.958737 3.237634 6.452030 19 C 3.894681 5.299756 5.692208 4.153177 2.395480 20 H 3.548556 5.022297 5.840378 3.376103 2.774870 21 H 4.699536 5.528875 6.065021 4.714397 2.592636 22 H 4.438327 6.243885 6.346124 4.951474 3.236205 11 12 13 14 15 11 O 0.000000 12 O 3.717858 0.000000 13 O 2.264134 4.368669 0.000000 14 O 3.706178 2.256979 5.152004 0.000000 15 C 2.658435 5.152654 1.456491 6.015919 0.000000 16 H 2.822093 4.726174 2.082118 5.843328 1.094666 17 H 2.483157 5.638768 2.104086 6.139399 1.095549 18 H 3.693394 5.980048 2.005006 6.974233 1.094259 19 C 3.555173 2.650406 5.362034 1.461483 5.893245 20 H 2.590494 2.840084 4.559227 2.082050 4.949458 21 H 4.177043 2.452547 5.775099 2.108999 6.211777 22 H 4.252921 3.678812 6.228368 2.006934 6.739237 16 17 18 19 20 16 H 0.000000 17 H 1.802108 0.000000 18 H 1.816099 1.816476 0.000000 19 C 5.559027 5.889804 6.938508 0.000000 20 H 4.650010 4.857355 6.021283 1.099094 0.000000 21 H 5.699733 6.326838 7.230640 1.094497 1.807710 22 H 6.466556 6.605430 7.803930 1.093542 1.819941 21 22 21 H 0.000000 22 H 1.817467 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3764024 0.6567766 0.5107409 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.6220928778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000244 0.000117 -0.000219 Rot= 1.000000 -0.000039 0.000024 -0.000024 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212338301688 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.18D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.39D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.33D-04 Max=4.35D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.50D-05 Max=9.28D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=1.71D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.17D-06 Max=2.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.68D-07 Max=5.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.46D-07 Max=8.42D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.34D-08 Max=2.02D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.80D-09 Max=2.60D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218235 -0.000611751 -0.000592259 2 6 -0.000909162 0.000783491 0.001258844 3 6 -0.000314590 -0.001719146 -0.000302706 4 6 -0.000470047 -0.001312113 -0.000880876 5 1 -0.000055862 0.000143904 0.000196996 6 1 -0.000048813 -0.000223407 0.000009611 7 1 -0.000019624 -0.000074720 -0.000094428 8 1 0.000052458 -0.000069013 -0.000126755 9 6 0.000940242 -0.000746612 -0.000240597 10 6 -0.001479076 0.000695554 0.001199878 11 8 0.003067027 -0.001375961 -0.000490004 12 8 -0.001902572 0.000179760 0.001265017 13 8 0.000824444 0.000281663 -0.000149455 14 8 -0.001842473 0.001758938 0.000700638 15 6 0.001138769 0.000717280 0.000273414 16 1 0.000098321 0.000054514 0.000021067 17 1 0.000142070 0.000053865 0.000037321 18 1 0.000066703 0.000104893 0.000031948 19 6 0.000655452 0.001088131 -0.001588726 20 1 0.000074051 0.000236943 -0.000163200 21 1 0.000079675 -0.000073438 -0.000171092 22 1 0.000121243 0.000107224 -0.000194637 ------------------------------------------------------------------- Cartesian Forces: Max 0.003067027 RMS 0.000837119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.002682628 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 8.67252 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970777 2.399767 -0.153895 2 6 0 -2.036731 1.600502 -0.003801 3 6 0 0.685217 0.791200 -0.818907 4 6 0 0.362313 1.785017 0.018018 5 1 0 -3.068830 1.918006 -0.146650 6 1 0 0.115596 0.605870 -1.742534 7 1 0 0.945539 2.068768 0.896816 8 1 0 -1.033929 3.457584 -0.403763 9 6 0 1.594962 -0.321924 -0.507559 10 6 0 -1.855059 0.192314 0.457266 11 8 0 1.326656 -1.488338 -0.705066 12 8 0 -1.375482 -0.170055 1.508480 13 8 0 2.762335 0.066395 0.098652 14 8 0 -2.305598 -0.705866 -0.477231 15 6 0 3.624674 -1.019988 0.543635 16 1 0 3.173956 -1.483139 1.427167 17 1 0 3.752033 -1.756085 -0.257740 18 1 0 4.559776 -0.503474 0.780620 19 6 0 -2.129533 -2.114193 -0.129255 20 1 0 -1.068598 -2.367187 -0.265260 21 1 0 -2.446389 -2.294279 0.902766 22 1 0 -2.771338 -2.620983 -0.855286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340750 0.000000 3 C 2.402508 2.954382 0.000000 4 C 1.478039 2.406229 1.338799 0.000000 5 H 2.152666 1.089239 3.976744 3.437666 0.000000 6 H 2.630979 2.940238 1.100864 2.133260 3.795935 7 H 2.210389 3.150289 2.154914 1.092224 4.150507 8 H 1.088761 2.148101 3.199596 2.219205 2.564611 9 C 3.757086 4.139890 1.470924 2.496969 5.186376 10 C 2.455264 1.492843 2.905218 2.765210 2.194531 11 O 4.549653 4.620073 2.370800 3.488217 5.588855 12 O 3.087274 2.420561 3.253802 3.010601 3.157037 13 O 4.409595 5.039347 2.383626 2.953010 6.123000 14 O 3.395770 2.369759 3.361983 3.683412 2.752546 15 C 5.770567 6.262441 3.711783 4.334435 7.342432 16 H 5.895381 6.221557 4.051084 4.535623 7.281282 17 H 6.291806 6.696339 4.026031 4.909750 7.748255 18 H 6.315784 6.968209 4.387125 4.841223 8.057234 19 C 4.660382 3.717972 4.103626 4.629776 4.140195 20 H 4.769258 4.092456 3.654832 4.400972 4.730526 21 H 5.032695 4.019826 4.721365 5.031127 4.385436 22 H 5.379767 4.368707 4.857168 5.476793 4.603595 6 7 8 9 10 6 H 0.000000 7 H 3.129704 0.000000 8 H 3.353504 2.745652 0.000000 9 C 2.138805 2.847706 4.605054 0.000000 10 C 2.982220 3.399652 3.475286 3.619113 0.000000 11 O 2.632244 3.919729 5.488650 1.213062 3.781391 12 O 3.659845 3.282316 4.114985 3.593191 1.210932 13 O 3.268979 2.819098 5.115095 1.371511 4.633011 14 O 3.030483 4.489598 4.353947 3.919529 1.372224 15 C 4.492617 4.104013 6.530605 2.389986 5.612897 16 H 4.874887 4.226483 6.743096 2.754053 5.388770 17 H 4.583352 4.882511 7.078778 2.602342 5.978878 18 H 5.229500 4.437639 6.955736 3.237666 6.460556 19 C 3.878404 5.292074 5.685104 4.150567 2.395688 20 H 3.524730 5.008479 5.826520 3.366952 2.773375 21 H 4.687456 5.526426 6.065145 4.712931 2.594472 22 H 4.419748 6.235286 6.338094 4.946833 3.236819 11 12 13 14 15 11 O 0.000000 12 O 3.733524 0.000000 13 O 2.263699 4.377791 0.000000 14 O 3.722558 2.257268 5.158680 0.000000 15 C 2.656971 5.162836 1.456663 6.025693 0.000000 16 H 2.821164 4.735841 2.082172 5.852897 1.094662 17 H 2.480775 5.650348 2.104270 6.151913 1.095564 18 H 3.691921 5.989009 2.005149 6.982586 1.094241 19 C 3.559282 2.651498 5.360716 1.461325 5.895843 20 H 2.589024 2.840373 4.553109 2.082088 4.949349 21 H 4.179776 2.454802 5.774962 2.108855 6.213742 22 H 4.254292 3.680061 6.225234 2.006865 6.740114 16 17 18 19 20 16 H 0.000000 17 H 1.802106 0.000000 18 H 1.816112 1.816501 0.000000 19 C 5.563063 5.893858 6.940399 0.000000 20 H 4.652431 4.859216 6.020455 1.099129 0.000000 21 H 5.702738 6.329048 7.232443 1.094485 1.807735 22 H 6.469219 6.607531 7.804182 1.093558 1.819853 21 22 21 H 0.000000 22 H 1.817436 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3785737 0.6545150 0.5099702 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.4994040440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000250 0.000131 -0.000221 Rot= 1.000000 -0.000038 0.000023 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212665614595 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.20D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.43D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.32D-04 Max=4.32D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.48D-05 Max=9.23D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.13D-06 Max=2.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.62D-07 Max=5.07D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.45D-07 Max=8.20D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.32D-08 Max=1.99D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.78D-09 Max=2.56D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152141 -0.000590745 -0.000534200 2 6 -0.000801979 0.000744757 0.001182667 3 6 -0.000329291 -0.001685096 -0.000275391 4 6 -0.000397062 -0.001264259 -0.000833875 5 1 -0.000046323 0.000138401 0.000183476 6 1 -0.000053574 -0.000217989 0.000014398 7 1 -0.000009300 -0.000070592 -0.000094148 8 1 0.000054439 -0.000066271 -0.000115826 9 6 0.000870941 -0.000750571 -0.000242904 10 6 -0.001404539 0.000658604 0.001144301 11 8 0.002938048 -0.001357542 -0.000499109 12 8 -0.001932714 0.000166939 0.001262442 13 8 0.000709607 0.000296477 -0.000142013 14 8 -0.001712772 0.001672834 0.000649871 15 6 0.001116973 0.000779086 0.000245357 16 1 0.000100950 0.000057215 0.000019613 17 1 0.000141809 0.000060416 0.000034444 18 1 0.000062765 0.000113918 0.000027555 19 6 0.000593354 0.001051802 -0.001520680 20 1 0.000066152 0.000223263 -0.000155927 21 1 0.000074217 -0.000066955 -0.000164643 22 1 0.000110442 0.000106308 -0.000185406 ------------------------------------------------------------------- Cartesian Forces: Max 0.002938048 RMS 0.000804617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 72 Maximum DWI gradient std dev = 0.002701460 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 8.84597 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971186 2.397379 -0.156043 2 6 0 -2.039986 1.603473 0.001054 3 6 0 0.683791 0.784179 -0.820008 4 6 0 0.360790 1.779784 0.014598 5 1 0 -3.071381 1.924880 -0.137779 6 1 0 0.112650 0.595026 -1.741898 7 1 0 0.945327 2.065347 0.892154 8 1 0 -1.031104 3.454654 -0.409390 9 6 0 1.598515 -0.325049 -0.508575 10 6 0 -1.860832 0.195029 0.461976 11 8 0 1.335745 -1.492656 -0.706668 12 8 0 -1.381636 -0.169549 1.512473 13 8 0 2.764420 0.067363 0.098218 14 8 0 -2.310817 -0.700646 -0.475275 15 6 0 3.629337 -1.016588 0.544616 16 1 0 3.179079 -1.480216 1.428126 17 1 0 3.759156 -1.752964 -0.256127 18 1 0 4.562917 -0.497508 0.781924 19 6 0 -2.127166 -2.109854 -0.135543 20 1 0 -1.064910 -2.356544 -0.273037 21 1 0 -2.443074 -2.297691 0.895376 22 1 0 -2.766198 -2.615939 -0.864530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340634 0.000000 3 C 2.404623 2.960464 0.000000 4 C 1.478074 2.407280 1.338703 0.000000 5 H 2.152767 1.089198 3.983460 3.438615 0.000000 6 H 2.634030 2.947659 1.100846 2.133191 3.805229 7 H 2.209522 3.149521 2.154366 1.092399 4.149029 8 H 1.088855 2.147831 3.200141 2.218631 2.564510 9 C 3.760221 4.149411 1.471088 2.497197 5.196884 10 C 2.454335 1.492736 2.909585 2.765357 2.194885 11 O 4.556039 4.634916 2.371048 3.489932 5.605886 12 O 3.088938 2.421037 3.258229 3.013234 3.156771 13 O 4.410032 5.044937 2.384530 2.952425 6.128837 14 O 3.390321 2.368376 3.360242 3.678314 2.754223 15 C 5.771560 6.269083 3.712304 4.334052 7.349661 16 H 5.896613 6.227706 4.050686 4.535241 7.288004 17 H 6.293767 6.705360 4.026528 4.909428 7.758658 18 H 6.315572 6.972963 4.388226 4.840735 8.062030 19 C 4.653156 3.716861 4.092115 4.619713 4.143745 20 H 4.756286 4.087498 3.636107 4.384582 4.730202 21 H 5.031463 4.022608 4.713571 5.026253 4.392298 22 H 5.371906 4.368073 4.844090 5.465647 4.608725 6 7 8 9 10 6 H 0.000000 7 H 3.129445 0.000000 8 H 3.355774 2.744170 0.000000 9 C 2.139023 2.846522 4.605528 0.000000 10 C 2.985245 3.399658 3.474605 3.630362 0.000000 11 O 2.631745 3.920210 5.492379 1.213093 3.798962 12 O 3.661748 3.285470 4.117193 3.604180 1.210822 13 O 3.270526 2.816269 5.112475 1.371685 4.641290 14 O 3.025937 4.485873 4.348393 3.927475 1.372282 15 C 4.493610 4.101586 6.528540 2.389911 5.622881 16 H 4.874287 4.224681 6.742036 2.753798 5.398203 17 H 4.584493 4.880131 7.077383 2.602122 5.991211 18 H 5.231461 4.434787 6.952113 3.237717 6.468889 19 C 3.861804 5.284759 5.678036 4.147937 2.395923 20 H 3.500852 4.995182 5.812895 3.358017 2.772050 21 H 4.674906 5.524253 6.065109 4.711352 2.596246 22 H 4.400891 6.227022 6.330071 4.942226 3.237414 11 12 13 14 15 11 O 0.000000 12 O 3.749581 0.000000 13 O 2.263319 4.387029 0.000000 14 O 3.738749 2.257561 5.164956 0.000000 15 C 2.655732 5.173400 1.456812 6.035348 0.000000 16 H 2.820528 4.746060 2.082210 5.862562 1.094657 17 H 2.478642 5.662410 2.104436 6.164412 1.095578 18 H 3.690645 5.998247 2.005274 6.990711 1.094226 19 C 3.563548 2.652650 5.359341 1.461168 5.898743 20 H 2.587950 2.841005 4.547188 2.082111 4.949746 21 H 4.182595 2.456918 5.774680 2.108727 6.215982 22 H 4.255893 3.681301 6.222116 2.006798 6.741401 16 17 18 19 20 16 H 0.000000 17 H 1.802107 0.000000 18 H 1.816122 1.816522 0.000000 19 C 5.567562 5.898364 6.942522 0.000000 20 H 4.655465 4.861708 6.020082 1.099158 0.000000 21 H 5.706198 6.331693 7.234462 1.094474 1.807758 22 H 6.472439 6.610229 7.804774 1.093575 1.819761 21 22 21 H 0.000000 22 H 1.817404 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3807012 0.6522900 0.5092154 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.3784105158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000255 0.000145 -0.000221 Rot= 1.000000 -0.000036 0.000021 -0.000025 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212980278542 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.21D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.46D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.32D-04 Max=4.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.46D-05 Max=9.18D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.01D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.10D-06 Max=2.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.57D-07 Max=5.05D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.44D-07 Max=7.98D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.31D-08 Max=1.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.75D-09 Max=2.52D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093222 -0.000569528 -0.000479779 2 6 -0.000705204 0.000709026 0.001113299 3 6 -0.000343746 -0.001652552 -0.000248305 4 6 -0.000331719 -0.001218414 -0.000790217 5 1 -0.000037784 0.000133195 0.000171367 6 1 -0.000058032 -0.000212984 0.000019119 7 1 -0.000000011 -0.000066613 -0.000093957 8 1 0.000056077 -0.000063479 -0.000105499 9 6 0.000806958 -0.000753060 -0.000244016 10 6 -0.001333603 0.000624339 0.001090467 11 8 0.002818605 -0.001338156 -0.000507239 12 8 -0.001958409 0.000154281 0.001256557 13 8 0.000604774 0.000308549 -0.000135355 14 8 -0.001582812 0.001592926 0.000596710 15 6 0.001095223 0.000833351 0.000218446 16 1 0.000103202 0.000059558 0.000018153 17 1 0.000141262 0.000066302 0.000031673 18 1 0.000058982 0.000121782 0.000023392 19 6 0.000532414 0.001016900 -0.001452191 20 1 0.000058646 0.000209706 -0.000148660 21 1 0.000068613 -0.000060300 -0.000157868 22 1 0.000099787 0.000105170 -0.000176098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818605 RMS 0.000774472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 72 Maximum DWI gradient std dev = 0.002703782 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 9.01942 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971373 2.394990 -0.158044 2 6 0 -2.042961 1.606414 0.005807 3 6 0 0.682247 0.777027 -0.821033 4 6 0 0.359478 1.774545 0.011231 5 1 0 -3.073597 1.931757 -0.129160 6 1 0 0.109354 0.584008 -1.741012 7 1 0 0.945576 2.062005 0.887333 8 1 0 -1.028094 3.451738 -0.414709 9 6 0 1.601935 -0.328300 -0.509632 10 6 0 -1.866525 0.197704 0.466636 11 8 0 1.344809 -1.497079 -0.708357 12 8 0 -1.388105 -0.169065 1.516597 13 8 0 2.766257 0.068406 0.097789 14 8 0 -2.315813 -0.695479 -0.473419 15 6 0 3.634084 -1.012835 0.545518 16 1 0 3.184506 -1.477072 1.429050 17 1 0 3.766520 -1.749443 -0.254599 18 1 0 4.566007 -0.490922 0.783073 19 6 0 -2.124971 -2.105496 -0.141773 20 1 0 -1.061502 -2.346173 -0.280731 21 1 0 -2.439911 -2.300882 0.888027 22 1 0 -2.761398 -2.610749 -0.873638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340523 0.000000 3 C 2.406620 2.966194 0.000000 4 C 1.478097 2.408322 1.338613 0.000000 5 H 2.152851 1.089162 3.989794 3.439540 0.000000 6 H 2.636932 2.954514 1.100828 2.133141 3.813879 7 H 2.208707 3.148969 2.153841 1.092566 4.147768 8 H 1.088949 2.147559 3.200694 2.218052 2.564365 9 C 3.763222 4.158614 1.471239 2.497390 5.207036 10 C 2.453485 1.492635 2.913751 2.765666 2.195208 11 O 4.562427 4.649590 2.371337 3.491734 5.622695 12 O 3.090707 2.421497 3.262815 3.016255 3.156399 13 O 4.410025 5.050001 2.385262 2.951438 6.134124 14 O 3.384964 2.367027 3.358194 3.673293 2.755925 15 C 5.772218 6.275396 3.712736 4.333358 7.356548 16 H 5.897717 6.233773 4.050325 4.534755 7.294655 17 H 6.295497 6.714140 4.026989 4.908879 7.768795 18 H 6.314805 6.977207 4.389128 4.839728 8.066294 19 C 4.646012 3.715748 4.080539 4.609839 4.147223 20 H 4.743607 4.082685 3.617591 4.368609 4.729925 21 H 5.030118 4.025276 4.705559 5.021400 4.399030 22 H 5.364111 4.367384 4.830991 5.454692 4.613684 6 7 8 9 10 6 H 0.000000 7 H 3.129208 0.000000 8 H 3.358086 2.742634 0.000000 9 C 2.139252 2.845326 4.605947 0.000000 10 C 2.987814 3.400076 3.473971 3.641427 0.000000 11 O 2.631282 3.920803 5.496152 1.213115 3.816485 12 O 3.663539 3.289334 4.119438 3.615425 1.210711 13 O 3.272028 2.812952 5.109470 1.371854 4.649240 14 O 3.020813 4.482413 4.342934 3.935083 1.372349 15 C 4.494646 4.098726 6.526128 2.389887 5.632790 16 H 4.873797 4.222716 6.740817 2.753669 5.407775 17 H 4.585770 4.877384 7.075751 2.601945 6.003562 18 H 5.233377 4.431233 6.947892 3.237785 6.477021 19 C 3.844893 5.277820 5.671021 4.145307 2.396181 20 H 3.476965 4.982447 5.799555 3.349344 2.770908 21 H 4.661887 5.522347 6.064898 4.709676 2.597937 22 H 4.381783 6.219108 6.322081 4.937686 3.237984 11 12 13 14 15 11 O 0.000000 12 O 3.766014 0.000000 13 O 2.262991 4.396377 0.000000 14 O 3.754718 2.257857 5.170806 0.000000 15 C 2.654708 5.184334 1.456937 6.044850 0.000000 16 H 2.820176 4.756818 2.082231 5.872289 1.094652 17 H 2.476746 5.674936 2.104586 6.176852 1.095591 18 H 3.689557 6.007753 2.005383 6.998575 1.094215 19 C 3.567991 2.653851 5.357924 1.461012 5.901948 20 H 2.587308 2.841981 4.541499 2.082118 4.950657 21 H 4.185528 2.458870 5.774269 2.108615 6.218504 22 H 4.257759 3.682523 6.219044 2.006734 6.743109 16 17 18 19 20 16 H 0.000000 17 H 1.802110 0.000000 18 H 1.816128 1.816540 0.000000 19 C 5.572517 5.903319 6.944881 0.000000 20 H 4.659107 4.864830 6.020174 1.099182 0.000000 21 H 5.710117 6.334783 7.236702 1.094464 1.807777 22 H 6.476215 6.613529 7.805717 1.093594 1.819666 21 22 21 H 0.000000 22 H 1.817371 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3827823 0.6501028 0.5084763 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.2591948423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000259 0.000158 -0.000219 Rot= 1.000000 -0.000035 0.000020 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213283221738 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.23D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=2.48D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.31D-04 Max=4.27D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.44D-05 Max=9.14D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.00D-05 Max=1.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.08D-06 Max=2.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.52D-07 Max=5.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.43D-07 Max=8.04D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.30D-08 Max=1.94D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.73D-09 Max=2.49D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040886 -0.000548260 -0.000428954 2 6 -0.000617936 0.000676000 0.001050089 3 6 -0.000357954 -0.001621444 -0.000221326 4 6 -0.000273326 -0.001174387 -0.000749764 5 1 -0.000030152 0.000128264 0.000160514 6 1 -0.000062214 -0.000208381 0.000023810 7 1 0.000008333 -0.000062745 -0.000093884 8 1 0.000057395 -0.000060668 -0.000095777 9 6 0.000748056 -0.000754067 -0.000243989 10 6 -0.001266249 0.000592569 0.001038571 11 8 0.002708416 -0.001317767 -0.000514389 12 8 -0.001980087 0.000141960 0.001247766 13 8 0.000509497 0.000318236 -0.000129429 14 8 -0.001453823 0.001518927 0.000542104 15 6 0.001073336 0.000880422 0.000192533 16 1 0.000105071 0.000061565 0.000016677 17 1 0.000140413 0.000071549 0.000028990 18 1 0.000055348 0.000128523 0.000019446 19 6 0.000472951 0.000983145 -0.001383867 20 1 0.000051548 0.000196346 -0.000141455 21 1 0.000062903 -0.000053600 -0.000150854 22 1 0.000089363 0.000103812 -0.000166812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708416 RMS 0.000746560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 72 Maximum DWI gradient std dev = 0.002692439 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 9.19287 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971347 2.392607 -0.159898 2 6 0 -2.045668 1.609325 0.010461 3 6 0 0.680582 0.769745 -0.821975 4 6 0 0.358367 1.769309 0.007915 5 1 0 -3.075494 1.938631 -0.120775 6 1 0 0.105705 0.572813 -1.739861 7 1 0 0.946272 2.058755 0.882351 8 1 0 -1.024909 3.448847 -0.419713 9 6 0 1.605224 -0.331671 -0.510726 10 6 0 -1.872131 0.200339 0.471238 11 8 0 1.353848 -1.501597 -0.710133 12 8 0 -1.394882 -0.168604 1.520840 13 8 0 2.767853 0.069519 0.097364 14 8 0 -2.320557 -0.690367 -0.471682 15 6 0 3.638907 -1.008746 0.546339 16 1 0 3.190222 -1.473718 1.429932 17 1 0 3.774108 -1.745537 -0.253164 18 1 0 4.569041 -0.483746 0.784062 19 6 0 -2.122959 -2.101126 -0.147925 20 1 0 -1.058389 -2.336114 -0.288315 21 1 0 -2.436923 -2.303823 0.880751 22 1 0 -2.756961 -2.605427 -0.882575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340417 0.000000 3 C 2.408505 2.971579 0.000000 4 C 1.478107 2.409354 1.338531 0.000000 5 H 2.152919 1.089131 3.995758 3.440441 0.000000 6 H 2.639692 2.960809 1.100810 2.133111 3.821900 7 H 2.207940 3.148632 2.153338 1.092726 4.146720 8 H 1.089044 2.147286 3.201266 2.217469 2.564179 9 C 3.766098 4.167507 1.471379 2.497550 5.216843 10 C 2.452710 1.492539 2.917699 2.766127 2.195499 11 O 4.568820 4.664097 2.371665 3.493623 5.639289 12 O 3.092582 2.421942 3.267542 3.019658 3.155915 13 O 4.409596 5.054557 2.385833 2.950069 6.138882 14 O 3.379691 2.365716 3.355812 3.668332 2.757661 15 C 5.772557 6.281389 3.713085 4.332370 7.363100 16 H 5.898702 6.239760 4.050001 4.534177 7.301234 17 H 6.297005 6.722677 4.027417 4.908114 7.778667 18 H 6.313506 6.980958 4.389841 4.838226 8.070040 19 C 4.638965 3.714634 4.068918 4.600167 4.150626 20 H 4.731265 4.078048 3.599330 4.353096 4.729717 21 H 5.028650 4.027805 4.697333 5.016562 4.405592 22 H 5.356400 4.366644 4.817901 5.443947 4.618469 6 7 8 9 10 6 H 0.000000 7 H 3.128989 0.000000 8 H 3.360454 2.741037 0.000000 9 C 2.139491 2.844120 4.606322 0.000000 10 C 2.989905 3.400900 3.473382 3.652300 0.000000 11 O 2.630852 3.921509 5.499976 1.213128 3.833950 12 O 3.665192 3.293903 4.121721 3.626912 1.210600 13 O 3.273490 2.809168 5.106102 1.372018 4.656861 14 O 3.015070 4.479202 4.337568 3.942328 1.372422 15 C 4.495726 4.095455 6.523387 2.389913 5.642612 16 H 4.873410 4.220607 6.739449 2.753661 5.417471 17 H 4.587177 4.874289 7.073891 2.601809 6.015913 18 H 5.235253 4.427011 6.943100 3.237871 6.484946 19 C 3.827682 5.271267 5.664078 4.142698 2.396460 20 H 3.453108 4.970311 5.786550 3.340972 2.769962 21 H 4.648397 5.520697 6.064504 4.707925 2.599523 22 H 4.362453 6.211561 6.314149 4.933245 3.238527 11 12 13 14 15 11 O 0.000000 12 O 3.782807 0.000000 13 O 2.262712 4.405831 0.000000 14 O 3.770439 2.258154 5.176211 0.000000 15 C 2.653887 5.195625 1.457041 6.054167 0.000000 16 H 2.820093 4.768099 2.082238 5.882046 1.094648 17 H 2.475073 5.687905 2.104720 6.189190 1.095603 18 H 3.688645 6.017518 2.005476 7.006150 1.094206 19 C 3.572633 2.655092 5.356483 1.460857 5.905455 20 H 2.587129 2.843302 4.536072 2.082108 4.952085 21 H 4.188607 2.460635 5.773746 2.108520 6.221316 22 H 4.259922 3.683717 6.216043 2.006672 6.745244 16 17 18 19 20 16 H 0.000000 17 H 1.802115 0.000000 18 H 1.816131 1.816555 0.000000 19 C 5.577918 5.908716 6.947473 0.000000 20 H 4.663346 4.868577 6.020733 1.099199 0.000000 21 H 5.714494 6.338324 7.239169 1.094456 1.807793 22 H 6.480544 6.617434 7.807017 1.093613 1.819567 21 22 21 H 0.000000 22 H 1.817335 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3848147 0.6479550 0.5077524 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.1418279824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000261 0.000170 -0.000217 Rot= 1.000000 -0.000033 0.000018 -0.000026 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213575319020 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.24D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.50D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=4.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.42D-05 Max=9.09D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.99D-05 Max=1.63D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.05D-06 Max=2.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.47D-07 Max=5.00D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.42D-07 Max=8.10D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.28D-08 Max=1.95D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.71D-09 Max=2.45D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005444 -0.000527090 -0.000381671 2 6 -0.000539325 0.000645422 0.000992437 3 6 -0.000371863 -0.001591698 -0.000194376 4 6 -0.000221211 -0.001132005 -0.000712379 5 1 -0.000023341 0.000123590 0.000150776 6 1 -0.000066137 -0.000204161 0.000028498 7 1 0.000015819 -0.000058960 -0.000093951 8 1 0.000058419 -0.000057862 -0.000086660 9 6 0.000693971 -0.000753605 -0.000242900 10 6 -0.001202443 0.000563093 0.000988761 11 8 0.002607062 -0.001296354 -0.000520590 12 8 -0.001998182 0.000130105 0.001236439 13 8 0.000423284 0.000325829 -0.000124158 14 8 -0.001326916 0.001450503 0.000486929 15 6 0.001051228 0.000920698 0.000167508 16 1 0.000106569 0.000063254 0.000015178 17 1 0.000139261 0.000076186 0.000026379 18 1 0.000051863 0.000134193 0.000015700 19 6 0.000415260 0.000950328 -0.001316238 20 1 0.000044864 0.000183253 -0.000134361 21 1 0.000057127 -0.000046964 -0.000143686 22 1 0.000079248 0.000102247 -0.000157635 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607062 RMS 0.000720759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 72 Maximum DWI gradient std dev = 0.002671819 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 9.36632 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971119 2.390236 -0.161603 2 6 0 -2.048116 1.612206 0.015021 3 6 0 0.678795 0.762341 -0.822823 4 6 0 0.357448 1.764084 0.004651 5 1 0 -3.077086 1.945495 -0.112608 6 1 0 0.101699 0.561438 -1.738432 7 1 0 0.947402 2.055609 0.877205 8 1 0 -1.021564 3.445990 -0.424398 9 6 0 1.608386 -0.335153 -0.511852 10 6 0 -1.877646 0.202934 0.475773 11 8 0 1.362866 -1.506202 -0.711992 12 8 0 -1.401956 -0.168169 1.525193 13 8 0 2.769218 0.070697 0.096941 14 8 0 -2.325027 -0.685311 -0.470077 15 6 0 3.643797 -1.004339 0.547074 16 1 0 3.196212 -1.470166 1.430769 17 1 0 3.781896 -1.741260 -0.251828 18 1 0 4.572016 -0.476014 0.784888 19 6 0 -2.121141 -2.096752 -0.153979 20 1 0 -1.055580 -2.326400 -0.295764 21 1 0 -2.434133 -2.306491 0.873574 22 1 0 -2.752910 -2.599987 -0.891310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340317 0.000000 3 C 2.410285 2.976625 0.000000 4 C 1.478107 2.410376 1.338456 0.000000 5 H 2.152972 1.089104 4.001362 3.441320 0.000000 6 H 2.642316 2.966549 1.100792 2.133097 3.829306 7 H 2.207220 3.148507 2.152855 1.092878 4.145884 8 H 1.089138 2.147012 3.201864 2.216882 2.563956 9 C 3.768855 4.176100 1.471508 2.497682 5.226318 10 C 2.452005 1.492447 2.921418 2.766729 2.195760 11 O 4.575221 4.678442 2.372030 3.495599 5.655673 12 O 3.094565 2.422370 3.272392 3.023433 3.155317 13 O 4.408767 5.058623 2.386253 2.948340 6.143129 14 O 3.374495 2.364442 3.353070 3.663411 2.759441 15 C 5.772592 6.287071 3.713356 4.331105 7.369326 16 H 5.899577 6.245666 4.049710 4.533516 7.307737 17 H 6.298298 6.730973 4.027815 4.907144 7.788272 18 H 6.311702 6.984233 4.390379 4.836257 8.073286 19 C 4.632027 3.713525 4.057267 4.590711 4.153950 20 H 4.719300 4.073615 3.581365 4.338082 4.729600 21 H 5.027052 4.030175 4.688904 5.011739 4.411953 22 H 5.348792 4.365861 4.804846 5.433432 4.623080 6 7 8 9 10 6 H 0.000000 7 H 3.128789 0.000000 8 H 3.362892 2.739371 0.000000 9 C 2.139739 2.842908 4.606661 0.000000 10 C 2.991493 3.402124 3.472837 3.662972 0.000000 11 O 2.630448 3.922329 5.503855 1.213134 3.851344 12 O 3.666681 3.299175 4.124045 3.638625 1.210488 13 O 3.274916 2.804943 5.102394 1.372178 4.664155 14 O 3.008672 4.476227 4.332292 3.949190 1.372502 15 C 4.496849 4.091799 6.520336 2.389985 5.652338 16 H 4.873116 4.218373 6.737943 2.753765 5.427276 17 H 4.588711 4.870862 7.071816 2.601710 6.028243 18 H 5.237097 4.422156 6.937768 3.237974 6.492662 19 C 3.810181 5.265112 5.657225 4.140131 2.396755 20 H 3.429314 4.958810 5.773924 3.332938 2.769223 21 H 4.634440 5.519303 6.063920 4.706118 2.600988 22 H 4.342927 6.204396 6.306299 4.928932 3.239038 11 12 13 14 15 11 O 0.000000 12 O 3.799943 0.000000 13 O 2.262479 4.415388 0.000000 14 O 3.785887 2.258450 5.181157 0.000000 15 C 2.653255 5.207256 1.457124 6.063270 0.000000 16 H 2.820263 4.779881 2.082229 5.891799 1.094643 17 H 2.473603 5.701293 2.104839 6.201385 1.095613 18 H 3.687897 6.027533 2.005554 7.013412 1.094200 19 C 3.577490 2.656366 5.355035 1.460703 5.909260 20 H 2.587441 2.844965 4.530934 2.082080 4.954025 21 H 4.191859 2.462198 5.773131 2.108442 6.224423 22 H 4.262409 3.684875 6.213138 2.006615 6.747807 16 17 18 19 20 16 H 0.000000 17 H 1.802123 0.000000 18 H 1.816132 1.816568 0.000000 19 C 5.583752 5.914541 6.950296 0.000000 20 H 4.668168 4.872935 6.021758 1.099210 0.000000 21 H 5.719327 6.342321 7.241867 1.094450 1.807805 22 H 6.485415 6.621937 7.808677 1.093633 1.819465 21 22 21 H 0.000000 22 H 1.817298 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3867963 0.6458475 0.5070434 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0263671151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000262 0.000182 -0.000213 Rot= 1.000000 -0.000031 0.000015 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.213857392815 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.25D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.52D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=4.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.41D-05 Max=9.03D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.98D-05 Max=1.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.02D-06 Max=2.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.42D-07 Max=4.97D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.41D-07 Max=8.16D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.27D-08 Max=1.95D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=2.41D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046326 -0.000506161 -0.000337856 2 6 -0.000468575 0.000617061 0.000939788 3 6 -0.000385396 -0.001563223 -0.000167421 4 6 -0.000174733 -0.001091124 -0.000677921 5 1 -0.000017270 0.000119156 0.000142028 6 1 -0.000069809 -0.000200301 0.000033203 7 1 0.000022529 -0.000055239 -0.000094173 8 1 0.000059174 -0.000055087 -0.000078142 9 6 0.000644438 -0.000751719 -0.000240828 10 6 -0.001142156 0.000535730 0.000941142 11 8 0.002514021 -0.001273912 -0.000525903 12 8 -0.002013102 0.000118800 0.001222907 13 8 0.000345603 0.000331565 -0.000119445 14 8 -0.001203060 0.001387277 0.000431974 15 6 0.001028900 0.000954612 0.000143293 16 1 0.000107717 0.000064647 0.000013656 17 1 0.000137819 0.000080248 0.000023826 18 1 0.000048529 0.000138860 0.000012144 19 6 0.000359608 0.000918309 -0.001249768 20 1 0.000038594 0.000170493 -0.000127414 21 1 0.000051330 -0.000040485 -0.000136447 22 1 0.000069512 0.000100493 -0.000148641 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514021 RMS 0.000696940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.002647846 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 9.53977 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970703 2.387884 -0.163161 2 6 0 -2.050318 1.615058 0.019490 3 6 0 0.676884 0.754820 -0.823569 4 6 0 0.356710 1.758878 0.001438 5 1 0 -3.078389 1.952343 -0.104643 6 1 0 0.097334 0.549882 -1.736711 7 1 0 0.948952 2.052583 0.871892 8 1 0 -1.018070 3.443176 -0.428762 9 6 0 1.611424 -0.338737 -0.513003 10 6 0 -1.883065 0.205490 0.480233 11 8 0 1.371863 -1.510883 -0.713934 12 8 0 -1.409318 -0.167759 1.529642 13 8 0 2.770359 0.071935 0.096520 14 8 0 -2.329204 -0.680310 -0.468616 15 6 0 3.648744 -0.999633 0.547718 16 1 0 3.202459 -1.466430 1.431553 17 1 0 3.789861 -1.736632 -0.250598 18 1 0 4.574928 -0.467765 0.785548 19 6 0 -2.119525 -2.092383 -0.159918 20 1 0 -1.053082 -2.317064 -0.303058 21 1 0 -2.431561 -2.308868 0.866522 22 1 0 -2.749259 -2.594446 -0.899815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340220 0.000000 3 C 2.411965 2.981340 0.000000 4 C 1.478095 2.411388 1.338388 0.000000 5 H 2.153012 1.089082 4.006618 3.442177 0.000000 6 H 2.644809 2.971742 1.100775 2.133099 3.836113 7 H 2.206544 3.148593 2.152393 1.093024 4.145255 8 H 1.089233 2.146737 3.202498 2.216292 2.563698 9 C 3.771502 4.184402 1.471627 2.497789 5.235471 10 C 2.451368 1.492361 2.924894 2.767463 2.195991 11 O 4.581631 4.692626 2.372431 3.497661 5.671853 12 O 3.096656 2.422783 3.277346 3.027573 3.154602 13 O 4.407561 5.062222 2.386532 2.946273 6.146890 14 O 3.369368 2.363205 3.349949 3.658515 2.761271 15 C 5.772340 6.292451 3.713554 4.329583 7.375232 16 H 5.900349 6.251491 4.049451 4.532783 7.314161 17 H 6.299385 6.739026 4.028183 4.905981 7.797609 18 H 6.309421 6.987051 4.390754 4.833853 8.076052 19 C 4.625213 3.712424 4.045603 4.581484 4.157197 20 H 4.707747 4.069410 3.563732 4.323602 4.729595 21 H 5.025319 4.032369 4.680280 5.006933 4.418084 22 H 5.341304 4.365039 4.791854 5.423167 4.627518 6 7 8 9 10 6 H 0.000000 7 H 3.128605 0.000000 8 H 3.365413 2.737631 0.000000 9 C 2.139994 2.841692 4.606973 0.000000 10 C 2.992562 3.403743 3.472333 3.673439 0.000000 11 O 2.630066 3.923262 5.507794 1.213131 3.868659 12 O 3.667979 3.305146 4.126412 3.650550 1.210376 13 O 3.276314 2.800302 5.098371 1.372334 4.671127 14 O 3.001587 4.473475 4.327100 3.955654 1.372588 15 C 4.498013 4.087785 6.516994 2.390101 5.661959 16 H 4.872905 4.216036 6.736309 2.753975 5.437175 17 H 4.590363 4.867124 7.069537 2.601645 6.040533 18 H 5.238916 4.416708 6.931928 3.238092 6.500166 19 C 3.792401 5.259365 5.650477 4.137623 2.397066 20 H 3.405612 4.947975 5.761717 3.325273 2.768699 21 H 4.620020 5.518165 6.063144 4.704278 2.602318 22 H 4.323227 6.197628 6.298554 4.924775 3.239516 11 12 13 14 15 11 O 0.000000 12 O 3.817405 0.000000 13 O 2.262286 4.425042 0.000000 14 O 3.801044 2.258746 5.185634 0.000000 15 C 2.652796 5.219213 1.457188 6.072130 0.000000 16 H 2.820668 4.792145 2.082207 5.901518 1.094638 17 H 2.472318 5.715075 2.104944 6.213398 1.095623 18 H 3.687298 6.037788 2.005618 7.020338 1.094196 19 C 3.582579 2.657665 5.353598 1.460551 5.913356 20 H 2.588263 2.846964 4.526111 2.082032 4.956471 21 H 4.195314 2.463545 5.772443 2.108381 6.227827 22 H 4.265245 3.685989 6.210351 2.006563 6.750794 16 17 18 19 20 16 H 0.000000 17 H 1.802133 0.000000 18 H 1.816130 1.816577 0.000000 19 C 5.590001 5.920780 6.953345 0.000000 20 H 4.673551 4.877884 6.023244 1.099215 0.000000 21 H 5.724608 6.346771 7.244799 1.094446 1.807813 22 H 6.490812 6.627022 7.810694 1.093654 1.819362 21 22 21 H 0.000000 22 H 1.817259 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3887253 0.6437811 0.5063486 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.9128541807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000261 0.000192 -0.000209 Rot= 1.000000 -0.000029 0.000013 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214130213817 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.27D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.53D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.29D-04 Max=4.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=8.98D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.98D-05 Max=1.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.99D-06 Max=2.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.38D-07 Max=4.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.40D-07 Max=8.21D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.25D-08 Max=1.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.68D-09 Max=2.38D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082293 -0.000485596 -0.000297420 2 6 -0.000404938 0.000590706 0.000891639 3 6 -0.000398454 -0.001535914 -0.000140455 4 6 -0.000133295 -0.001051631 -0.000646249 5 1 -0.000011863 0.000114948 0.000134154 6 1 -0.000073236 -0.000196772 0.000037936 7 1 0.000028535 -0.000051569 -0.000094561 8 1 0.000059686 -0.000052363 -0.000070218 9 6 0.000599184 -0.000748476 -0.000237851 10 6 -0.001085347 0.000510306 0.000895775 11 8 0.002428709 -0.001250468 -0.000530410 12 8 -0.002025232 0.000108103 0.001207476 13 8 0.000275902 0.000335643 -0.000115190 14 8 -0.001083077 0.001328860 0.000377941 15 6 0.001006409 0.000982628 0.000119828 16 1 0.000108544 0.000065762 0.000012114 17 1 0.000136109 0.000083770 0.000021323 18 1 0.000045352 0.000142596 0.000008767 19 6 0.000306224 0.000886996 -0.001184845 20 1 0.000032729 0.000158127 -0.000120644 21 1 0.000045555 -0.000034233 -0.000129218 22 1 0.000060211 0.000098575 -0.000139893 ------------------------------------------------------------------- Cartesian Forces: Max 0.002428709 RMS 0.000674975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.002627480 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 9.71323 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970108 2.385555 -0.164576 2 6 0 -2.052284 1.617879 0.023871 3 6 0 0.674849 0.747189 -0.824205 4 6 0 0.356143 1.753702 -0.001725 5 1 0 -3.079418 1.959170 -0.096865 6 1 0 0.092612 0.538143 -1.734684 7 1 0 0.950908 2.049690 0.866406 8 1 0 -1.014441 3.440411 -0.432807 9 6 0 1.614342 -0.342416 -0.514174 10 6 0 -1.888383 0.208005 0.484613 11 8 0 1.380843 -1.515628 -0.715954 12 8 0 -1.416958 -0.167377 1.534177 13 8 0 2.771290 0.073228 0.096101 14 8 0 -2.333073 -0.675366 -0.467309 15 6 0 3.653737 -0.994651 0.548267 16 1 0 3.208943 -1.462523 1.432278 17 1 0 3.797978 -1.731672 -0.249482 18 1 0 4.577775 -0.459039 0.786038 19 6 0 -2.118118 -2.088026 -0.165727 20 1 0 -1.050899 -2.308130 -0.310177 21 1 0 -2.429225 -2.310941 0.859617 22 1 0 -2.746020 -2.588822 -0.908068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340127 0.000000 3 C 2.413553 2.985730 0.000000 4 C 1.478074 2.412390 1.338326 0.000000 5 H 2.153038 1.089064 4.011538 3.443014 0.000000 6 H 2.647177 2.976394 1.100760 2.133115 3.842335 7 H 2.205909 3.148887 2.151949 1.093163 4.144830 8 H 1.089328 2.146461 3.203176 2.215699 2.563408 9 C 3.774046 4.192421 1.471736 2.497875 5.244313 10 C 2.450795 1.492277 2.928119 2.768321 2.196192 11 O 4.588051 4.706651 2.372865 3.499807 5.687830 12 O 3.098854 2.423180 3.282385 3.032066 3.153771 13 O 4.406004 5.065375 2.386683 2.943891 6.150186 14 O 3.364306 2.362006 3.346435 3.653631 2.763157 15 C 5.771818 6.297537 3.713686 4.327824 7.380828 16 H 5.901026 6.257235 4.049220 4.531990 7.320501 17 H 6.300271 6.746835 4.028523 4.904635 7.806675 18 H 6.306695 6.989433 4.390980 4.831043 8.078357 19 C 4.618534 3.711336 4.033944 4.572498 4.160365 20 H 4.696637 4.065453 3.546464 4.309685 4.729719 21 H 5.023451 4.034375 4.671476 5.002150 4.423963 22 H 5.333954 4.364185 4.778948 5.413168 4.631785 6 7 8 9 10 6 H 0.000000 7 H 3.128437 0.000000 8 H 3.368028 2.735811 0.000000 9 C 2.140255 2.840478 4.607266 0.000000 10 C 2.993094 3.405752 3.471870 3.683697 0.000000 11 O 2.629701 3.924309 5.511795 1.213121 3.885886 12 O 3.669062 3.311811 4.128823 3.662671 1.210264 13 O 3.277688 2.795274 5.094058 1.372488 4.677783 14 O 2.993792 4.470935 4.321990 3.961709 1.372679 15 C 4.499215 4.083443 6.513384 2.390256 5.671466 16 H 4.872765 4.213617 6.734559 2.754282 5.447152 17 H 4.592127 4.863097 7.067067 2.601608 6.052764 18 H 5.240716 4.410708 6.925618 3.238223 6.507458 19 C 3.774350 5.254038 5.643851 4.135194 2.397390 20 H 3.382028 4.937831 5.749964 3.318005 2.768394 21 H 4.605143 5.517287 6.062179 4.702428 2.603503 22 H 4.303375 6.191270 6.290937 4.920797 3.239960 11 12 13 14 15 11 O 0.000000 12 O 3.835174 0.000000 13 O 2.262132 4.434791 0.000000 14 O 3.815893 2.259041 5.189638 0.000000 15 C 2.652493 5.231477 1.457234 6.080726 0.000000 16 H 2.821289 4.804867 2.082172 5.911175 1.094634 17 H 2.471197 5.729225 2.105037 6.225192 1.095632 18 H 3.686833 6.048273 2.005670 7.026912 1.094195 19 C 3.587913 2.658983 5.352185 1.460400 5.917733 20 H 2.589611 2.849292 4.521621 2.081966 4.959410 21 H 4.198996 2.464667 5.771705 2.108337 6.231532 22 H 4.268448 3.687053 6.207702 2.006516 6.754197 16 17 18 19 20 16 H 0.000000 17 H 1.802144 0.000000 18 H 1.816125 1.816585 0.000000 19 C 5.596647 5.927411 6.956612 0.000000 20 H 4.679471 4.883400 6.025180 1.099213 0.000000 21 H 5.730331 6.351671 7.247966 1.094444 1.807819 22 H 6.496718 6.632673 7.813062 1.093676 1.819257 21 22 21 H 0.000000 22 H 1.817219 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3906002 0.6417566 0.5056672 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.8013156648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000259 0.000202 -0.000204 Rot= 1.000000 -0.000026 0.000011 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214394501354 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.28D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.54D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.29D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=8.93D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.97D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.97D-06 Max=2.66D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.33D-07 Max=4.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.39D-07 Max=8.25D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.24D-08 Max=1.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.35D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113846 -0.000465506 -0.000260259 2 6 -0.000347728 0.000566171 0.000847532 3 6 -0.000410926 -0.001509667 -0.000113502 4 6 -0.000096343 -0.001013438 -0.000617215 5 1 -0.000007052 0.000110956 0.000127053 6 1 -0.000076415 -0.000193543 0.000042704 7 1 0.000033899 -0.000047946 -0.000095118 8 1 0.000059979 -0.000049708 -0.000062872 9 6 0.000557910 -0.000743981 -0.000234069 10 6 -0.001031940 0.000486657 0.000852709 11 8 0.002350505 -0.001226051 -0.000534192 12 8 -0.002034931 0.000098056 0.001190406 13 8 0.000213624 0.000338237 -0.000111276 14 8 -0.000967650 0.001274849 0.000325413 15 6 0.000983857 0.001005214 0.000097077 16 1 0.000109083 0.000066619 0.000010555 17 1 0.000134159 0.000086790 0.000018863 18 1 0.000042336 0.000145482 0.000005560 19 6 0.000255292 0.000856345 -0.001121790 20 1 0.000027256 0.000146206 -0.000114071 21 1 0.000039846 -0.000028264 -0.000122067 22 1 0.000051392 0.000096523 -0.000131442 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350505 RMS 0.000654733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 73 Maximum DWI gradient std dev = 0.002618190 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 9.88668 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969348 2.383254 -0.165850 2 6 0 -2.054026 1.620670 0.028167 3 6 0 0.672689 0.739455 -0.824722 4 6 0 0.355738 1.748564 -0.004840 5 1 0 -3.080188 1.965969 -0.089264 6 1 0 0.087534 0.526223 -1.732339 7 1 0 0.953256 2.046946 0.860745 8 1 0 -1.010691 3.437703 -0.436537 9 6 0 1.617145 -0.346177 -0.515360 10 6 0 -1.893598 0.210480 0.488906 11 8 0 1.389807 -1.520425 -0.718050 12 8 0 -1.424863 -0.167022 1.538786 13 8 0 2.772020 0.074571 0.095684 14 8 0 -2.336621 -0.670477 -0.466162 15 6 0 3.658767 -0.989413 0.548717 16 1 0 3.215646 -1.458461 1.432940 17 1 0 3.806222 -1.726400 -0.248488 18 1 0 4.580555 -0.449880 0.786356 19 6 0 -2.116924 -2.083691 -0.171391 20 1 0 -1.049031 -2.299621 -0.317102 21 1 0 -2.427142 -2.312703 0.852878 22 1 0 -2.743196 -2.583131 -0.916050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340038 0.000000 3 C 2.415052 2.989805 0.000000 4 C 1.478043 2.413381 1.338270 0.000000 5 H 2.153053 1.089050 4.016133 3.443832 0.000000 6 H 2.649425 2.980515 1.100747 2.133144 3.847989 7 H 2.205313 3.149387 2.151523 1.093296 4.144604 8 H 1.089423 2.146183 3.203904 2.215103 2.563087 9 C 3.776493 4.200167 1.471835 2.497943 5.252857 10 C 2.450284 1.492198 2.931086 2.769296 2.196364 11 O 4.594481 4.720520 2.373330 3.502036 5.703610 12 O 3.101159 2.423563 3.287491 3.036905 3.152823 13 O 4.404118 5.068106 2.386715 2.941220 6.153042 14 O 3.359300 2.360842 3.342518 3.648750 2.765102 15 C 5.771043 6.302341 3.713755 4.325846 7.386123 16 H 5.901617 6.262897 4.049013 4.531147 7.326756 17 H 6.300965 6.754400 4.028836 4.903119 7.815471 18 H 6.303553 6.991401 4.391071 4.827859 8.080224 19 C 4.612002 3.710266 4.022305 4.563767 4.163456 20 H 4.685995 4.061761 3.529586 4.296357 4.729985 21 H 5.021452 4.036185 4.662506 4.997398 4.429574 22 H 5.326755 4.363307 4.766150 5.403450 4.635887 6 7 8 9 10 6 H 0.000000 7 H 3.128283 0.000000 8 H 3.370744 2.733905 0.000000 9 C 2.140521 2.839269 4.607546 0.000000 10 C 2.993076 3.408144 3.471446 3.693743 0.000000 11 O 2.629347 3.925469 5.515857 1.213105 3.903015 12 O 3.669904 3.319164 4.131281 3.674973 1.210152 13 O 3.279044 2.789889 5.089482 1.372641 4.684132 14 O 2.985267 4.468597 4.316956 3.967349 1.372775 15 C 4.500452 4.078802 6.509525 2.390446 5.680852 16 H 4.872684 4.211140 6.732703 2.754679 5.457192 17 H 4.593993 4.858802 7.064416 2.601595 6.064916 18 H 5.242504 4.404199 6.918873 3.238367 6.514539 19 C 3.756041 5.249140 5.637361 4.132861 2.397726 20 H 3.358581 4.928399 5.738694 3.311154 2.768312 21 H 4.589819 5.516674 6.061030 4.700591 2.604534 22 H 4.283391 6.185335 6.283466 4.917020 3.240368 11 12 13 14 15 11 O 0.000000 12 O 3.853230 0.000000 13 O 2.262010 4.444631 0.000000 14 O 3.830422 2.259333 5.193168 0.000000 15 C 2.652329 5.244031 1.457264 6.089038 0.000000 16 H 2.822107 4.818023 2.082125 5.920742 1.094629 17 H 2.470218 5.743715 2.105119 6.236737 1.095640 18 H 3.686486 6.058978 2.005711 7.033122 1.094195 19 C 3.593504 2.660314 5.350813 1.460250 5.922381 20 H 2.591493 2.851938 4.517479 2.081878 4.962826 21 H 4.202931 2.465558 5.770937 2.108309 6.235535 22 H 4.272033 3.688062 6.205207 2.006476 6.758003 16 17 18 19 20 16 H 0.000000 17 H 1.802157 0.000000 18 H 1.816118 1.816590 0.000000 19 C 5.603668 5.934413 6.960089 0.000000 20 H 4.685901 4.889455 6.027554 1.099205 0.000000 21 H 5.736485 6.357011 7.251370 1.094445 1.807821 22 H 6.503109 6.638863 7.815771 1.093698 1.819151 21 22 21 H 0.000000 22 H 1.817176 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3924199 0.6397739 0.5049982 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.6917617343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000256 0.000211 -0.000198 Rot= 1.000000 -0.000024 0.000008 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214650923767 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.55D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=8.88D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.96D-05 Max=1.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.94D-06 Max=2.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.29D-07 Max=4.89D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.38D-07 Max=8.29D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.23D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.64D-09 Max=2.31D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141447 -0.000445987 -0.000226248 2 6 -0.000296310 0.000543283 0.000807049 3 6 -0.000422706 -0.001484372 -0.000086607 4 6 -0.000063374 -0.000976490 -0.000590669 5 1 -0.000002776 0.000107167 0.000120633 6 1 -0.000079340 -0.000190579 0.000047502 7 1 0.000038680 -0.000044375 -0.000095841 8 1 0.000060079 -0.000047139 -0.000056087 9 6 0.000520344 -0.000738332 -0.000229562 10 6 -0.000981869 0.000464641 0.000811937 11 8 0.002278771 -0.001200730 -0.000537342 12 8 -0.002042509 0.000088679 0.001171945 13 8 0.000158204 0.000339488 -0.000107602 14 8 -0.000857301 0.001224841 0.000274894 15 6 0.000961361 0.001022850 0.000075012 16 1 0.000109369 0.000067236 0.000008984 17 1 0.000132005 0.000089345 0.000016442 18 1 0.000039489 0.000147601 0.000002514 19 6 0.000206950 0.000826352 -0.001060858 20 1 0.000022158 0.000134774 -0.000107711 21 1 0.000034240 -0.000022619 -0.000115059 22 1 0.000043088 0.000094366 -0.000123327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278771 RMS 0.000636083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.002627140 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 10.06013 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968434 2.380987 -0.166988 2 6 0 -2.055555 1.623431 0.032380 3 6 0 0.670409 0.731626 -0.825113 4 6 0 0.355485 1.743472 -0.007909 5 1 0 -3.080714 1.972733 -0.081827 6 1 0 0.082105 0.514122 -1.729662 7 1 0 0.955980 2.044364 0.854903 8 1 0 -1.006833 3.435056 -0.439958 9 6 0 1.619838 -0.350013 -0.516554 10 6 0 -1.898709 0.212916 0.493110 11 8 0 1.398757 -1.525262 -0.720220 12 8 0 -1.433023 -0.166694 1.543458 13 8 0 2.772564 0.075958 0.095270 14 8 0 -2.339843 -0.665645 -0.465180 15 6 0 3.663824 -0.983943 0.549064 16 1 0 3.222551 -1.454260 1.433531 17 1 0 3.814568 -1.720838 -0.247621 18 1 0 4.583266 -0.440329 0.786501 19 6 0 -2.115944 -2.079385 -0.176900 20 1 0 -1.047476 -2.291551 -0.323820 21 1 0 -2.425326 -2.314151 0.846322 22 1 0 -2.740788 -2.577389 -0.923750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339952 0.000000 3 C 2.416470 2.993574 0.000000 4 C 1.478003 2.414363 1.338220 0.000000 5 H 2.153056 1.089040 4.020416 3.444632 0.000000 6 H 2.651559 2.984115 1.100736 2.133183 3.853093 7 H 2.204755 3.150090 2.151113 1.093423 4.144573 8 H 1.089518 2.145905 3.204688 2.214506 2.562738 9 C 3.778850 4.207650 1.471926 2.497996 5.261114 10 C 2.449831 1.492121 2.933792 2.770381 2.196508 11 O 4.600918 4.734231 2.373823 3.504344 5.719194 12 O 3.103570 2.423932 3.292648 3.042078 3.151759 13 O 4.401931 5.070439 2.386642 2.938285 6.155483 14 O 3.354347 2.359714 3.338193 3.643863 2.767108 15 C 5.770035 6.306873 3.713768 4.323669 7.391126 16 H 5.902130 6.268477 4.048827 4.530266 7.332922 17 H 6.301475 6.761721 4.029121 4.901445 7.823994 18 H 6.300027 6.992978 4.391040 4.824335 8.081674 19 C 4.605627 3.709217 4.010701 4.555300 4.166472 20 H 4.675838 4.058348 3.513121 4.283634 4.730406 21 H 5.019328 4.037794 4.653388 4.992687 4.434904 22 H 5.319720 4.362410 4.753480 5.394026 4.639828 6 7 8 9 10 6 H 0.000000 7 H 3.128142 0.000000 8 H 3.373570 2.731909 0.000000 9 C 2.140790 2.838070 4.607821 0.000000 10 C 2.992501 3.410915 3.471058 3.703576 0.000000 11 O 2.628999 3.926741 5.519979 1.213082 3.920040 12 O 3.670482 3.327195 4.133786 3.687440 1.210040 13 O 3.280386 2.784177 5.084668 1.372791 4.690183 14 O 2.976004 4.466454 4.311995 3.972573 1.372875 15 C 4.501722 4.073893 6.505441 2.390667 5.690112 16 H 4.872650 4.208625 6.730755 2.755156 5.467281 17 H 4.595952 4.854260 7.061597 2.601601 6.076975 18 H 5.244284 4.397225 6.911731 3.238521 6.521411 19 C 3.737482 5.244678 5.631020 4.130637 2.398072 20 H 3.335289 4.919694 5.727929 3.304736 2.768452 21 H 4.574061 5.516335 6.059705 4.698789 2.605408 22 H 4.263292 6.179831 6.276158 4.913458 3.240740 11 12 13 14 15 11 O 0.000000 12 O 3.871553 0.000000 13 O 2.261918 4.454558 0.000000 14 O 3.844623 2.259623 5.196228 0.000000 15 C 2.652289 5.256859 1.457280 6.097050 0.000000 16 H 2.823103 4.831592 2.082066 5.930198 1.094625 17 H 2.469361 5.758519 2.105190 6.248004 1.095648 18 H 3.686243 6.069893 2.005741 7.038957 1.094197 19 C 3.599357 2.661654 5.349494 1.460102 5.927287 20 H 2.593914 2.854889 4.513695 2.081771 4.966700 21 H 4.207138 2.466218 5.770160 2.108297 6.239836 22 H 4.276006 3.689013 6.202878 2.006443 6.762197 16 17 18 19 20 16 H 0.000000 17 H 1.802171 0.000000 18 H 1.816109 1.816593 0.000000 19 C 5.611042 5.941762 6.963768 0.000000 20 H 4.692810 4.896018 6.030348 1.099192 0.000000 21 H 5.743060 6.362783 7.255009 1.094448 1.807820 22 H 6.509962 6.645564 7.818808 1.093720 1.819045 21 22 21 H 0.000000 22 H 1.817132 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3941839 0.6378332 0.5043409 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.5841870509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000252 0.000219 -0.000192 Rot= 1.000000 -0.000021 0.000005 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.214900098786 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.30D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.36D-05 Max=8.83D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.95D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.92D-06 Max=2.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.25D-07 Max=4.87D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.38D-07 Max=8.31D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.22D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.62D-09 Max=2.28D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165520 -0.000427121 -0.000195252 2 6 -0.000250104 0.000521887 0.000769816 3 6 -0.000433685 -0.001459927 -0.000059829 4 6 -0.000033941 -0.000940752 -0.000566450 5 1 0.000001023 0.000103573 0.000114813 6 1 -0.000082006 -0.000187845 0.000052322 7 1 0.000042926 -0.000040865 -0.000096724 8 1 0.000060009 -0.000044668 -0.000049847 9 6 0.000486214 -0.000731638 -0.000224416 10 6 -0.000935040 0.000444125 0.000773428 11 8 0.002212883 -0.001174579 -0.000539945 12 8 -0.002048241 0.000079983 0.001152314 13 8 0.000109083 0.000339518 -0.000104068 14 8 -0.000752418 0.001178450 0.000226780 15 6 0.000939053 0.001036007 0.000053609 16 1 0.000109438 0.000067634 0.000007408 17 1 0.000129677 0.000091474 0.000014056 18 1 0.000036815 0.000149033 -0.000000378 19 6 0.000161287 0.000797036 -0.001002239 20 1 0.000017414 0.000123863 -0.000101571 21 1 0.000028772 -0.000017323 -0.000108249 22 1 0.000035322 0.000092135 -0.000115578 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212883 RMS 0.000618895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 15 Maximum DWI gradient std dev = 0.002660534 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 10.23359 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967377 2.378756 -0.167996 2 6 0 -2.056882 1.626159 0.036513 3 6 0 0.668009 0.723709 -0.825369 4 6 0 0.355376 1.738436 -0.010935 5 1 0 -3.081010 1.979459 -0.074545 6 1 0 0.076332 0.501844 -1.726643 7 1 0 0.959063 2.041958 0.848876 8 1 0 -1.002881 3.432475 -0.443080 9 6 0 1.622427 -0.353912 -0.517751 10 6 0 -1.903714 0.215312 0.497220 11 8 0 1.407694 -1.530127 -0.722460 12 8 0 -1.441426 -0.166393 1.548181 13 8 0 2.772932 0.077384 0.094858 14 8 0 -2.342736 -0.660869 -0.464362 15 6 0 3.668899 -0.978263 0.549305 16 1 0 3.229639 -1.449935 1.434047 17 1 0 3.822993 -1.715008 -0.246888 18 1 0 4.585908 -0.430429 0.786472 19 6 0 -2.115178 -2.075118 -0.182245 20 1 0 -1.046229 -2.283934 -0.330318 21 1 0 -2.423786 -2.315287 0.839963 22 1 0 -2.738792 -2.571614 -0.931158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339868 0.000000 3 C 2.417811 2.997047 0.000000 4 C 1.477956 2.415335 1.338175 0.000000 5 H 2.153048 1.089033 4.024400 3.445415 0.000000 6 H 2.653585 2.987208 1.100728 2.133232 3.857666 7 H 2.204231 3.150991 2.150718 1.093545 4.144732 8 H 1.089613 2.145625 3.205532 2.213906 2.562361 9 C 3.781122 4.214878 1.472008 2.498039 5.269095 10 C 2.449435 1.492046 2.936234 2.771573 2.196624 11 O 4.607360 4.747786 2.374343 3.506729 5.734584 12 O 3.106086 2.424288 3.297838 3.047575 3.150581 13 O 4.399468 5.072397 2.386473 2.935109 6.157534 14 O 3.349443 2.358620 3.333462 3.638965 2.769176 15 C 5.768809 6.311144 3.713728 4.321315 7.395849 16 H 5.902572 6.273975 4.048659 4.529357 7.338998 17 H 6.301807 6.768799 4.029380 4.899624 7.832244 18 H 6.296150 6.994187 4.390899 4.820502 8.082731 19 C 4.599418 3.708195 3.999147 4.547106 4.169415 20 H 4.666181 4.055220 3.497085 4.271529 4.730990 21 H 5.017086 4.039202 4.644139 4.988029 4.439945 22 H 5.312861 4.361501 4.740954 5.384906 4.643615 6 7 8 9 10 6 H 0.000000 7 H 3.128013 0.000000 8 H 3.376513 2.729820 0.000000 9 C 2.141062 2.836884 4.608095 0.000000 10 C 2.991363 3.414058 3.470707 3.713199 0.000000 11 O 2.628653 3.928124 5.524161 1.213054 3.936953 12 O 3.670777 3.335894 4.136339 3.700058 1.209929 13 O 3.281719 2.778168 5.079644 1.372941 4.695949 14 O 2.965998 4.464498 4.307102 3.977384 1.372979 15 C 4.503021 4.068746 6.501152 2.390915 5.699242 16 H 4.872653 4.206097 6.728727 2.755706 5.477409 17 H 4.597996 4.849493 7.058621 2.601623 6.088925 18 H 5.246061 4.389829 6.904230 3.238684 6.528081 19 C 3.718685 5.240657 5.624840 4.128535 2.398428 20 H 3.312163 4.911724 5.717686 3.298763 2.768814 21 H 4.557881 5.516278 6.058213 4.697043 2.606123 22 H 4.243096 6.174763 6.269026 4.910126 3.241076 11 12 13 14 15 11 O 0.000000 12 O 3.890124 0.000000 13 O 2.261852 4.464570 0.000000 14 O 3.858490 2.259910 5.198826 0.000000 15 C 2.652356 5.269944 1.457282 6.104753 0.000000 16 H 2.824259 4.845550 2.081997 5.939524 1.094620 17 H 2.468607 5.773611 2.105252 6.258970 1.095655 18 H 3.686090 6.081009 2.005763 7.044415 1.094201 19 C 3.605478 2.662996 5.348239 1.459956 5.932437 20 H 2.596871 2.858131 4.510275 2.081643 4.971011 21 H 4.211636 2.466647 5.769395 2.108301 6.244431 22 H 4.280373 3.689900 6.200725 2.006416 6.766760 16 17 18 19 20 16 H 0.000000 17 H 1.802187 0.000000 18 H 1.816098 1.816594 0.000000 19 C 5.618748 5.949431 6.967637 0.000000 20 H 4.700169 4.903056 6.033545 1.099173 0.000000 21 H 5.750042 6.368973 7.258881 1.094454 1.807816 22 H 6.517249 6.652745 7.822158 1.093743 1.818939 21 22 21 H 0.000000 22 H 1.817086 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3958920 0.6359341 0.5036940 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.4785722600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000247 0.000226 -0.000185 Rot= 1.000000 -0.000018 0.000003 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215142594137 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9946 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.54D-02 Max=1.31D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.56D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.28D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.36D-05 Max=8.78D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.94D-05 Max=1.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.90D-06 Max=2.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.21D-07 Max=4.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.37D-07 Max=8.34D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.20D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.60D-09 Max=2.25D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186452 -0.000408975 -0.000167121 2 6 -0.000208590 0.000501852 0.000735486 3 6 -0.000443768 -0.001436229 -0.000033240 4 6 -0.000007645 -0.000906210 -0.000544399 5 1 0.000004397 0.000100161 0.000109520 6 1 -0.000084403 -0.000185302 0.000057153 7 1 0.000046682 -0.000037426 -0.000097753 8 1 0.000059789 -0.000042305 -0.000044124 9 6 0.000455242 -0.000724016 -0.000218721 10 6 -0.000891340 0.000424979 0.000737146 11 8 0.002152235 -0.001147696 -0.000542079 12 8 -0.002052365 0.000071979 0.001131695 13 8 0.000065730 0.000338454 -0.000100587 14 8 -0.000653256 0.001135310 0.000181376 15 6 0.000917063 0.001045129 0.000032859 16 1 0.000109327 0.000067828 0.000005833 17 1 0.000127213 0.000093216 0.000011706 18 1 0.000034314 0.000149857 -0.000003125 19 6 0.000118348 0.000768426 -0.000946072 20 1 0.000013003 0.000113497 -0.000095657 21 1 0.000023468 -0.000012389 -0.000101681 22 1 0.000028103 0.000089860 -0.000108215 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152235 RMS 0.000603041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 23 Maximum DWI gradient std dev = 0.002722731 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 10.40704 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966188 2.376564 -0.168880 2 6 0 -2.058019 1.628856 0.040567 3 6 0 0.665496 0.715714 -0.825485 4 6 0 0.355401 1.733463 -0.013920 5 1 0 -3.081091 1.986140 -0.067410 6 1 0 0.070226 0.489392 -1.723273 7 1 0 0.962489 2.039737 0.842662 8 1 0 -0.998847 3.429963 -0.445914 9 6 0 1.624917 -0.357864 -0.518945 10 6 0 -1.908616 0.217669 0.501234 11 8 0 1.416618 -1.535008 -0.724767 12 8 0 -1.450059 -0.166119 1.552944 13 8 0 2.773138 0.078842 0.094450 14 8 0 -2.345298 -0.656150 -0.463709 15 6 0 3.673985 -0.972396 0.549438 16 1 0 3.236894 -1.445501 1.434484 17 1 0 3.831473 -1.708930 -0.246295 18 1 0 4.588480 -0.420222 0.786268 19 6 0 -2.114625 -2.070896 -0.187420 20 1 0 -1.045284 -2.276774 -0.336585 21 1 0 -2.422530 -2.316117 0.833809 22 1 0 -2.737200 -2.565819 -0.938269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339787 0.000000 3 C 2.419080 3.000235 0.000000 4 C 1.477900 2.416300 1.338136 0.000000 5 H 2.153031 1.089030 4.028098 3.446184 0.000000 6 H 2.655506 2.989806 1.100723 2.133290 3.861727 7 H 2.203739 3.152086 2.150339 1.093660 4.145074 8 H 1.089708 2.145343 3.206440 2.213305 2.561958 9 C 3.783315 4.221863 1.472082 2.498073 5.276812 10 C 2.449093 1.491974 2.938416 2.772866 2.196712 11 O 4.613803 4.761184 2.374885 3.509186 5.749781 12 O 3.108705 2.424631 3.303049 3.053385 3.149291 13 O 4.396752 5.074005 2.386219 2.931717 6.159219 14 O 3.344582 2.357558 3.328329 3.634052 2.771307 15 C 5.767385 6.315167 3.713642 4.318801 7.400303 16 H 5.902954 6.279394 4.048506 4.528431 7.344984 17 H 6.301969 6.775635 4.029612 4.897668 7.840222 18 H 6.291952 6.995052 4.390661 4.816391 8.083419 19 C 4.593381 3.707202 3.987656 4.539193 4.172289 20 H 4.657031 4.052385 3.481490 4.260050 4.731744 21 H 5.014736 4.040410 4.634778 4.983437 4.444695 22 H 5.306184 4.360585 4.728585 5.376097 4.647255 6 7 8 9 10 6 H 0.000000 7 H 3.127895 0.000000 8 H 3.379574 2.727636 0.000000 9 C 2.141335 2.835715 4.608374 0.000000 10 C 2.989663 3.417565 3.470390 3.722614 0.000000 11 O 2.628304 3.929615 5.528397 1.213020 3.953749 12 O 3.670771 3.345249 4.138941 3.712811 1.209818 13 O 3.283048 2.771891 5.074434 1.373090 4.701443 14 O 2.955254 4.462720 4.302275 3.981787 1.373087 15 C 4.504344 4.063390 6.496680 2.391186 5.708241 16 H 4.872682 4.203577 6.726630 2.756321 5.487564 17 H 4.600116 4.844523 7.055499 2.601655 6.100755 18 H 5.247839 4.382054 6.896407 3.238854 6.534555 19 C 3.699661 5.237080 5.618828 4.126567 2.398794 20 H 3.289216 4.904492 5.707973 3.293241 2.769391 21 H 4.541298 5.516512 6.056567 4.695373 2.606680 22 H 4.222817 6.170134 6.262083 4.907031 3.241377 11 12 13 14 15 11 O 0.000000 12 O 3.908921 0.000000 13 O 2.261808 4.474662 0.000000 14 O 3.872022 2.260194 5.200975 0.000000 15 C 2.652515 5.283269 1.457272 6.112139 0.000000 16 H 2.825559 4.859875 2.081918 5.948704 1.094615 17 H 2.467936 5.788965 2.105305 6.269619 1.095662 18 H 3.686012 6.092316 2.005778 7.049495 1.094205 19 C 3.611868 2.664336 5.347060 1.459812 5.937817 20 H 2.600358 2.861648 4.507223 2.081494 4.975735 21 H 4.216438 2.466850 5.768661 2.108319 6.249316 22 H 4.285132 3.690723 6.198755 2.006397 6.771673 16 17 18 19 20 16 H 0.000000 17 H 1.802203 0.000000 18 H 1.816085 1.816594 0.000000 19 C 5.626762 5.957396 6.971686 0.000000 20 H 4.707945 4.910535 6.037125 1.099148 0.000000 21 H 5.757419 6.375568 7.262985 1.094462 1.807810 22 H 6.524942 6.660372 7.825803 1.093766 1.818832 21 22 21 H 0.000000 22 H 1.817038 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3975445 0.6340760 0.5030565 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.3748841849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000242 0.000232 -0.000179 Rot= 1.000000 -0.000016 0.000000 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215378928478 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.33D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.57D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.27D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=8.73D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.94D-05 Max=1.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.87D-06 Max=2.58D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.17D-07 Max=4.82D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.36D-07 Max=8.35D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.19D-08 Max=1.98D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=2.22D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204591 -0.000391603 -0.000141696 2 6 -0.000171295 0.000483049 0.000703757 3 6 -0.000452867 -0.001413179 -0.000006922 4 6 0.000015861 -0.000872866 -0.000524347 5 1 0.000007391 0.000096923 0.000104688 6 1 -0.000086522 -0.000182917 0.000061976 7 1 0.000049985 -0.000034077 -0.000098911 8 1 0.000059441 -0.000040057 -0.000038897 9 6 0.000427177 -0.000715578 -0.000212552 10 6 -0.000850652 0.000407098 0.000703021 11 8 0.002096258 -0.001120175 -0.000543812 12 8 -0.002055075 0.000064668 0.001110267 13 8 0.000027629 0.000336390 -0.000097082 14 8 -0.000559951 0.001095074 0.000138896 15 6 0.000895511 0.001050657 0.000012747 16 1 0.000109067 0.000067838 0.000004262 17 1 0.000124643 0.000094607 0.000009390 18 1 0.000031988 0.000150148 -0.000005733 19 6 0.000078132 0.000740567 -0.000892437 20 1 0.000008904 0.000103687 -0.000089969 21 1 0.000018351 -0.000007822 -0.000095391 22 1 0.000021434 0.000087568 -0.000101252 ------------------------------------------------------------------- Cartesian Forces: Max 0.002096258 RMS 0.000588398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 23 Maximum DWI gradient std dev = 0.002815790 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 10.58050 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964879 2.374414 -0.169647 2 6 0 -2.058977 1.631520 0.044544 3 6 0 0.662874 0.707650 -0.825455 4 6 0 0.355552 1.728559 -0.016866 5 1 0 -3.080970 1.992772 -0.060414 6 1 0 0.063799 0.476772 -1.719544 7 1 0 0.966240 2.037712 0.836257 8 1 0 -0.994744 3.427521 -0.448472 9 6 0 1.627315 -0.361862 -0.520131 10 6 0 -1.913415 0.219986 0.505152 11 8 0 1.425529 -1.539893 -0.727139 12 8 0 -1.458912 -0.165870 1.557737 13 8 0 2.773194 0.080328 0.094048 14 8 0 -2.347534 -0.651489 -0.463218 15 6 0 3.679074 -0.966363 0.549460 16 1 0 3.244302 -1.440974 1.434835 17 1 0 3.839989 -1.702627 -0.245847 18 1 0 4.590984 -0.409748 0.785889 19 6 0 -2.114281 -2.066726 -0.192419 20 1 0 -1.044630 -2.270073 -0.342614 21 1 0 -2.421566 -2.316648 0.827867 22 1 0 -2.735999 -2.560017 -0.945083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339709 0.000000 3 C 2.420282 3.003150 0.000000 4 C 1.477838 2.417258 1.338103 0.000000 5 H 2.153003 1.089031 4.031525 3.446938 0.000000 6 H 2.657330 2.991927 1.100722 2.133354 3.865299 7 H 2.203277 3.153369 2.149973 1.093771 4.145593 8 H 1.089803 2.145059 3.207416 2.212703 2.561529 9 C 3.785434 4.228614 1.472149 2.498102 5.284277 10 C 2.448802 1.491903 2.940339 2.774257 2.196775 11 O 4.620243 4.774425 2.375449 3.511711 5.764788 12 O 3.111425 2.424962 3.308265 3.059496 3.147892 13 O 4.393809 5.075286 2.385890 2.928133 6.160563 14 O 3.339761 2.356527 3.322804 3.629122 2.773499 15 C 5.765778 6.318953 3.713512 4.316148 7.404500 16 H 5.903283 6.284735 4.048366 4.527500 7.350880 17 H 6.301969 6.782231 4.029819 4.895587 7.847931 18 H 6.287465 6.995595 4.390337 4.812033 8.083762 19 C 4.587523 3.706242 3.976240 4.531565 4.175097 20 H 4.648390 4.049842 3.466344 4.249197 4.732670 21 H 5.012288 4.041423 4.625324 4.978922 4.449153 22 H 5.299696 4.359668 4.716386 5.367603 4.650757 6 7 8 9 10 6 H 0.000000 7 H 3.127787 0.000000 8 H 3.382759 2.725354 0.000000 9 C 2.141607 2.834565 4.608660 0.000000 10 C 2.987404 3.421428 3.470106 3.731825 0.000000 11 O 2.627949 3.931209 5.532683 1.212982 3.970424 12 O 3.670451 3.355245 4.141593 3.725687 1.209708 13 O 3.284373 2.765377 5.069062 1.373240 4.706678 14 O 2.943782 4.461114 4.297509 3.985793 1.373197 15 C 4.505689 4.057855 6.492046 2.391477 5.717108 16 H 4.872726 4.201085 6.724478 2.756995 5.497740 17 H 4.602301 4.839371 7.052242 2.601693 6.112454 18 H 5.249621 4.373942 6.888297 3.239030 6.540840 19 C 3.680424 5.233946 5.612992 4.124742 2.399167 20 H 3.266452 4.897994 5.698796 3.288172 2.770178 21 H 4.524328 5.517042 6.054779 4.693797 2.607082 22 H 4.202469 6.165944 6.255335 4.904180 3.241642 11 12 13 14 15 11 O 0.000000 12 O 3.927925 0.000000 13 O 2.261783 4.484833 0.000000 14 O 3.885219 2.260473 5.202688 0.000000 15 C 2.652754 5.296821 1.457251 6.119205 0.000000 16 H 2.826986 4.874547 2.081829 5.957728 1.094611 17 H 2.467334 5.804557 2.105352 6.279935 1.095669 18 H 3.685998 6.103808 2.005786 7.054200 1.094211 19 C 3.618527 2.665672 5.345963 1.459669 5.943412 20 H 2.604364 2.865420 4.504536 2.081326 4.980847 21 H 4.221556 2.466832 5.767974 2.108350 6.254486 22 H 4.290277 3.691477 6.196969 2.006385 6.776914 16 17 18 19 20 16 H 0.000000 17 H 1.802220 0.000000 18 H 1.816070 1.816592 0.000000 19 C 5.635062 5.965631 6.975904 0.000000 20 H 4.716107 4.918421 6.041065 1.099118 0.000000 21 H 5.765178 6.382551 7.267316 1.094472 1.807802 22 H 6.533014 6.668408 7.829726 1.093789 1.818727 21 22 21 H 0.000000 22 H 1.816989 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3991423 0.6322580 0.5024272 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2730778181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000236 0.000237 -0.000172 Rot= 1.000000 -0.000013 -0.000003 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215609572671 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.58D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.27D-04 Max=4.13D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=8.68D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.93D-05 Max=1.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.85D-06 Max=2.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.13D-07 Max=4.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.35D-07 Max=8.36D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.18D-08 Max=1.98D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.56D-09 Max=2.19D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220246 -0.000375044 -0.000118820 2 6 -0.000137793 0.000465365 0.000674352 3 6 -0.000460910 -0.001390686 0.000019043 4 6 0.000036879 -0.000840733 -0.000506130 5 1 0.000010046 0.000093850 0.000100264 6 1 -0.000088357 -0.000180653 0.000066770 7 1 0.000052865 -0.000030836 -0.000100177 8 1 0.000058982 -0.000037929 -0.000034138 9 6 0.000401775 -0.000706437 -0.000205987 10 6 -0.000812841 0.000390384 0.000670970 11 8 0.002044421 -0.001092116 -0.000545200 12 8 -0.002056541 0.000058048 0.001088181 13 8 -0.000005703 0.000333424 -0.000093493 14 8 -0.000472539 0.001057426 0.000099478 15 6 0.000874502 0.001052995 -0.000006737 16 1 0.000108690 0.000067680 0.000002702 17 1 0.000121998 0.000095682 0.000007107 18 1 0.000029836 0.000149975 -0.000008210 19 6 0.000040602 0.000713503 -0.000841377 20 1 0.000005095 0.000094440 -0.000084504 21 1 0.000013436 -0.000003620 -0.000089403 22 1 0.000015306 0.000085281 -0.000094693 ------------------------------------------------------------------- Cartesian Forces: Max 0.002056541 RMS 0.000574844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 12 Maximum DWI gradient std dev = 0.002939591 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 10.75395 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963458 2.372305 -0.170304 2 6 0 -2.059766 1.634151 0.048447 3 6 0 0.660149 0.699524 -0.825275 4 6 0 0.355820 1.723731 -0.019777 5 1 0 -3.080659 1.999352 -0.053550 6 1 0 0.057064 0.463992 -1.715449 7 1 0 0.970299 2.035887 0.829658 8 1 0 -0.990582 3.425151 -0.450767 9 6 0 1.629626 -0.365894 -0.521304 10 6 0 -1.918114 0.222266 0.508972 11 8 0 1.434428 -1.544769 -0.729572 12 8 0 -1.467973 -0.165645 1.562551 13 8 0 2.773114 0.081836 0.093652 14 8 0 -2.349450 -0.646885 -0.462885 15 6 0 3.684161 -0.960185 0.549369 16 1 0 3.251847 -1.436369 1.435099 17 1 0 3.848521 -1.696118 -0.245548 18 1 0 4.593421 -0.399045 0.785335 19 6 0 -2.114142 -2.062613 -0.197240 20 1 0 -1.044259 -2.263829 -0.348397 21 1 0 -2.420896 -2.316892 0.822143 22 1 0 -2.735176 -2.554221 -0.951602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339633 0.000000 3 C 2.421422 3.005804 0.000000 4 C 1.477769 2.418210 1.338074 0.000000 5 H 2.152967 1.089035 4.034694 3.447680 0.000000 6 H 2.659060 2.993589 1.100726 2.133425 3.868404 7 H 2.202843 3.154834 2.149620 1.093877 4.146282 8 H 1.089899 2.144773 3.208460 2.212099 2.561075 9 C 3.787483 4.235141 1.472209 2.498128 5.291500 10 C 2.448562 1.491834 2.942011 2.775743 2.196811 11 O 4.626674 4.787509 2.376030 3.514299 5.779604 12 O 3.114244 2.425283 3.313477 3.065897 3.146387 13 O 4.390660 5.076265 2.385496 2.924380 6.161591 14 O 3.334979 2.355525 3.316900 3.624175 2.775751 15 C 5.764008 6.322516 3.713345 4.313373 7.408452 16 H 5.903568 6.290003 4.048238 4.526573 7.356690 17 H 6.301815 6.788592 4.029999 4.893393 7.855374 18 H 6.282717 6.995841 4.389937 4.807457 8.083783 19 C 4.581845 3.705318 3.964911 4.524224 4.177842 20 H 4.640258 4.047590 3.451649 4.238968 4.733770 21 H 5.009756 4.042247 4.615798 4.974497 4.453324 22 H 5.293399 4.358754 4.704365 5.359424 4.654126 6 7 8 9 10 6 H 0.000000 7 H 3.127687 0.000000 8 H 3.386067 2.722976 0.000000 9 C 2.141879 2.833437 4.608958 0.000000 10 C 2.984596 3.425638 3.469854 3.740837 0.000000 11 O 2.627586 3.932902 5.537013 1.212940 3.986972 12 O 3.669805 3.365865 4.144293 3.738673 1.209599 13 O 3.285699 2.758653 5.063552 1.373389 4.711670 14 O 2.931599 4.459671 4.292801 3.989413 1.373309 15 C 4.507051 4.052167 6.487270 2.391785 5.725846 16 H 4.872777 4.198641 6.722282 2.757722 5.507929 17 H 4.604544 4.834055 7.048860 2.601735 6.124016 18 H 5.251408 4.365532 6.879936 3.239210 6.546945 19 C 3.660987 5.231252 5.607336 4.123066 2.399548 20 H 3.243879 4.892221 5.690154 3.283553 2.771168 21 H 4.506992 5.517876 6.052864 4.692332 2.607334 22 H 4.182066 6.162186 6.248787 4.901575 3.241874 11 12 13 14 15 11 O 0.000000 12 O 3.947118 0.000000 13 O 2.261774 4.495078 0.000000 14 O 3.898083 2.260748 5.203982 0.000000 15 C 2.653060 5.310585 1.457220 6.125951 0.000000 16 H 2.828526 4.889548 2.081732 5.966586 1.094606 17 H 2.466785 5.820367 2.105392 6.289909 1.095676 18 H 3.686036 6.115475 2.005788 7.058536 1.094217 19 C 3.625450 2.666999 5.344956 1.459529 5.949209 20 H 2.608876 2.869431 4.502209 2.081139 4.986324 21 H 4.226999 2.466603 5.767351 2.108394 6.259935 22 H 4.295799 3.692163 6.195371 2.006380 6.782459 16 17 18 19 20 16 H 0.000000 17 H 1.802239 0.000000 18 H 1.816054 1.816589 0.000000 19 C 5.643629 5.974110 6.980280 0.000000 20 H 4.724624 4.926679 6.045345 1.099084 0.000000 21 H 5.773305 6.389907 7.271873 1.094485 1.807791 22 H 6.541436 6.676819 7.833905 1.093812 1.818622 21 22 21 H 0.000000 22 H 1.816939 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4006865 0.6304789 0.5018051 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.1730973308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000229 0.000241 -0.000165 Rot= 1.000000 -0.000010 -0.000006 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215834951391 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.35D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.59D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.27D-04 Max=4.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.63D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.93D-05 Max=1.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.83D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.09D-07 Max=4.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.35D-07 Max=8.37D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.17D-08 Max=1.98D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.54D-09 Max=2.16D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233694 -0.000359326 -0.000098322 2 6 -0.000107707 0.000448700 0.000647028 3 6 -0.000467831 -0.001368663 0.000044568 4 6 0.000055668 -0.000809829 -0.000489579 5 1 0.000012400 0.000090930 0.000096196 6 1 -0.000089899 -0.000178477 0.000071509 7 1 0.000055352 -0.000027722 -0.000101526 8 1 0.000058431 -0.000035925 -0.000029821 9 6 0.000378811 -0.000696691 -0.000199098 10 6 -0.000777768 0.000374746 0.000640906 11 8 0.001996235 -0.001063618 -0.000546288 12 8 -0.002056894 0.000052117 0.001065574 13 8 -0.000034713 0.000329641 -0.000089771 14 8 -0.000390965 0.001022076 0.000063192 15 6 0.000854126 0.001052519 -0.000025604 16 1 0.000108222 0.000067372 0.000001157 17 1 0.000119305 0.000096475 0.000004860 18 1 0.000027854 0.000149403 -0.000010560 19 6 0.000005685 0.000687273 -0.000792887 20 1 0.000001554 0.000085751 -0.000079260 21 1 0.000008735 0.000000227 -0.000083736 22 1 0.000009705 0.000083023 -0.000088539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002056894 RMS 0.000562266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003092119 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 10.92741 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961937 2.370240 -0.170860 2 6 0 -2.060398 1.636747 0.052275 3 6 0 0.657328 0.691345 -0.824941 4 6 0 0.356199 1.718982 -0.022655 5 1 0 -3.080172 2.005876 -0.046812 6 1 0 0.050040 0.451058 -1.710986 7 1 0 0.974647 2.034268 0.822865 8 1 0 -0.986373 3.422851 -0.452815 9 6 0 1.631858 -0.369954 -0.522461 10 6 0 -1.922717 0.224507 0.512695 11 8 0 1.443315 -1.549628 -0.732064 12 8 0 -1.477231 -0.165443 1.567375 13 8 0 2.772910 0.083360 0.093265 14 8 0 -2.351053 -0.642339 -0.462701 15 6 0 3.689240 -0.953882 0.549165 16 1 0 3.259519 -1.431700 1.435270 17 1 0 3.857052 -1.689423 -0.245404 18 1 0 4.595793 -0.388148 0.784608 19 6 0 -2.114201 -2.058564 -0.201881 20 1 0 -1.044159 -2.258037 -0.353931 21 1 0 -2.420522 -2.316862 0.816637 22 1 0 -2.734714 -2.548441 -0.957831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339559 0.000000 3 C 2.422504 3.008210 0.000000 4 C 1.477695 2.419156 1.338050 0.000000 5 H 2.152921 1.089042 4.037621 3.448410 0.000000 6 H 2.660704 2.994812 1.100733 2.133501 3.871067 7 H 2.202435 3.156474 2.149279 1.093978 4.147131 8 H 1.089994 2.144485 3.209573 2.211494 2.560596 9 C 3.789466 4.241453 1.472263 2.498152 5.298494 10 C 2.448370 1.491766 2.943439 2.777321 2.196822 11 O 4.633092 4.800435 2.376628 3.516944 5.794231 12 O 3.117158 2.425593 3.318675 3.072575 3.144781 13 O 4.387329 5.076964 2.385044 2.920478 6.162326 14 O 3.330232 2.354552 3.310632 3.619211 2.778061 15 C 5.762089 6.325868 3.713143 4.310493 7.412172 16 H 5.903819 6.295201 4.048119 4.525661 7.362417 17 H 6.301513 6.794721 4.030155 4.891095 7.862554 18 H 6.277737 6.995813 4.389472 4.802690 8.083505 19 C 4.576349 3.704431 3.953678 4.517173 4.180529 20 H 4.632626 4.045626 3.437406 4.229353 4.735043 21 H 5.007149 4.042891 4.606218 4.970174 4.457213 22 H 5.287295 4.357846 4.692528 5.351560 4.657371 6 7 8 9 10 6 H 0.000000 7 H 3.127596 0.000000 8 H 3.389499 2.720500 0.000000 9 C 2.142149 2.832333 4.609268 0.000000 10 C 2.981250 3.430183 3.469634 3.749658 0.000000 11 O 2.627213 3.934688 5.541382 1.212895 4.003392 12 O 3.668826 3.377089 4.147043 3.751756 1.209491 13 O 3.287027 2.751747 5.057926 1.373539 4.716434 14 O 2.918729 4.458384 4.288149 3.992662 1.373424 15 C 4.508427 4.046353 6.482370 2.392107 5.734457 16 H 4.872829 4.196262 6.720054 2.758495 5.518127 17 H 4.606835 4.828595 7.045362 2.601778 6.135435 18 H 5.253202 4.356865 6.871355 3.239393 6.552881 19 C 3.641365 5.228992 5.601863 4.121545 2.399937 20 H 3.221500 4.887158 5.682043 3.279379 2.772351 21 H 4.489313 5.519016 6.050835 4.690994 2.607441 22 H 4.161621 6.158852 6.242441 4.899215 3.242071 11 12 13 14 15 11 O 0.000000 12 O 3.966482 0.000000 13 O 2.261778 4.505397 0.000000 14 O 3.910621 2.261019 5.204876 0.000000 15 C 2.653421 5.324548 1.457181 6.132379 0.000000 16 H 2.830166 4.904861 2.081627 5.975274 1.094602 17 H 2.466274 5.836374 2.105426 6.299537 1.095682 18 H 3.686116 6.127312 2.005786 7.062511 1.094224 19 C 3.632634 2.668315 5.344044 1.459390 5.955193 20 H 2.613877 2.873660 4.500238 2.080933 4.992141 21 H 4.232772 2.466173 5.766808 2.108450 6.265657 22 H 4.301688 3.692778 6.193957 2.006383 6.788287 16 17 18 19 20 16 H 0.000000 17 H 1.802257 0.000000 18 H 1.816037 1.816584 0.000000 19 C 5.652441 5.982811 6.984803 0.000000 20 H 4.733467 4.935278 6.049943 1.099045 0.000000 21 H 5.781789 6.397621 7.276651 1.094500 1.807779 22 H 6.550180 6.685570 7.838322 1.093835 1.818517 21 22 21 H 0.000000 22 H 1.816888 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4021791 0.6287374 0.5011888 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.0748772954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000223 0.000244 -0.000159 Rot= 1.000000 -0.000007 -0.000008 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216055445099 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.36D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=4.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.92D-05 Max=1.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.81D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.05D-07 Max=4.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.34D-07 Max=8.36D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.16D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.52D-09 Max=2.13D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000245177 -0.000344470 -0.000080039 2 6 -0.000080701 0.000432960 0.000621561 3 6 -0.000473578 -0.001347028 0.000069566 4 6 0.000072450 -0.000780175 -0.000474529 5 1 0.000014485 0.000088155 0.000092440 6 1 -0.000091143 -0.000176358 0.000076169 7 1 0.000057470 -0.000024751 -0.000102933 8 1 0.000057801 -0.000034045 -0.000025917 9 6 0.000358073 -0.000686434 -0.000191949 10 6 -0.000745283 0.000360099 0.000612728 11 8 0.001951254 -0.001034774 -0.000547111 12 8 -0.002056252 0.000046870 0.001042569 13 8 -0.000059812 0.000325123 -0.000085883 14 8 -0.000315111 0.000988766 0.000030047 15 6 0.000834453 0.001049573 -0.000043862 16 1 0.000107686 0.000066927 -0.000000371 17 1 0.000116587 0.000097016 0.000002649 18 1 0.000026037 0.000148487 -0.000012793 19 6 -0.000026714 0.000661907 -0.000746936 20 1 -0.000001737 0.000077609 -0.000074227 21 1 0.000004250 0.000003733 -0.000078397 22 1 0.000004609 0.000080808 -0.000082783 ------------------------------------------------------------------- Cartesian Forces: Max 0.002056252 RMS 0.000550556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003277394 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 11.10087 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.960323 2.368217 -0.171321 2 6 0 -2.060882 1.639310 0.056032 3 6 0 0.654418 0.683121 -0.824449 4 6 0 0.356679 1.714317 -0.025503 5 1 0 -3.079520 2.012342 -0.040195 6 1 0 0.042744 0.437980 -1.706152 7 1 0 0.979264 2.032856 0.815877 8 1 0 -0.982126 3.420622 -0.454631 9 6 0 1.634016 -0.374032 -0.523596 10 6 0 -1.927226 0.226712 0.516323 11 8 0 1.452187 -1.554458 -0.734613 12 8 0 -1.486676 -0.165261 1.572202 13 8 0 2.772593 0.084896 0.092887 14 8 0 -2.352354 -0.637851 -0.462662 15 6 0 3.694309 -0.947472 0.548845 16 1 0 3.267306 -1.426980 1.435346 17 1 0 3.865568 -1.682560 -0.245416 18 1 0 4.598104 -0.377090 0.783708 19 6 0 -2.114453 -2.054580 -0.206344 20 1 0 -1.044318 -2.252688 -0.359212 21 1 0 -2.420443 -2.316571 0.811349 22 1 0 -2.734594 -2.542685 -0.963777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339487 0.000000 3 C 2.423533 3.010382 0.000000 4 C 1.477614 2.420099 1.338031 0.000000 5 H 2.152867 1.089053 4.040319 3.449131 0.000000 6 H 2.662266 2.995618 1.100745 2.133581 3.873314 7 H 2.202051 3.158280 2.148948 1.094075 4.148134 8 H 1.090090 2.144194 3.210756 2.210888 2.560092 9 C 3.791388 4.247563 1.472310 2.498176 5.305270 10 C 2.448224 1.491698 2.944634 2.778987 2.196809 11 O 4.639492 4.813204 2.377240 3.519640 5.808671 12 O 3.120165 2.425893 3.323850 3.079519 3.143077 13 O 4.383837 5.077405 2.384543 2.916448 6.162791 14 O 3.325518 2.353606 3.304018 3.614230 2.780427 15 C 5.760037 6.329023 3.712911 4.307524 7.415675 16 H 5.904045 6.300336 4.048010 4.524774 7.368064 17 H 6.301072 6.800625 4.030286 4.888704 7.869477 18 H 6.272552 6.995533 4.388949 4.797759 8.082952 19 C 4.571037 3.703584 3.942552 4.510408 4.183159 20 H 4.625485 4.043943 3.423613 4.220341 4.736486 21 H 5.004481 4.043363 4.596604 4.965963 4.460830 22 H 5.281380 4.356946 4.680881 5.344005 4.660499 6 7 8 9 10 6 H 0.000000 7 H 3.127512 0.000000 8 H 3.393054 2.717929 0.000000 9 C 2.142417 2.831253 4.609594 0.000000 10 C 2.977383 3.435051 3.469442 3.758294 0.000000 11 O 2.626829 3.936559 5.545781 1.212847 4.019682 12 O 3.667510 3.388895 4.149841 3.764927 1.209383 13 O 3.288356 2.744684 5.052203 1.373690 4.720987 14 O 2.905198 4.457243 4.283549 3.995555 1.373540 15 C 4.509813 4.040437 6.477365 2.392440 5.742946 16 H 4.872873 4.193965 6.717807 2.759310 5.528333 17 H 4.609167 4.823008 7.041759 2.601817 6.146709 18 H 5.255002 4.347974 6.862585 3.239579 6.558659 19 C 3.621572 5.227156 5.596575 4.120184 2.400332 20 H 3.199319 4.882786 5.674453 3.275644 2.773717 21 H 4.471315 5.520466 6.048706 4.689795 2.607411 22 H 4.141146 6.155931 6.236297 4.897098 3.242236 11 12 13 14 15 11 O 0.000000 12 O 3.985998 0.000000 13 O 2.261794 4.515786 0.000000 14 O 3.922838 2.261285 5.205389 0.000000 15 C 2.653828 5.338700 1.457135 6.138496 0.000000 16 H 2.831895 4.920469 2.081516 5.983789 1.094597 17 H 2.465792 5.852559 2.105456 6.308816 1.095689 18 H 3.686230 6.139312 2.005780 7.066137 1.094232 19 C 3.640070 2.669617 5.343231 1.459252 5.961352 20 H 2.619349 2.878088 4.498611 2.080711 4.998273 21 H 4.238877 2.465554 5.766356 2.108516 6.271645 22 H 4.307928 3.693323 6.192724 2.006394 6.794374 16 17 18 19 20 16 H 0.000000 17 H 1.802276 0.000000 18 H 1.816019 1.816578 0.000000 19 C 5.661480 5.991710 6.989464 0.000000 20 H 4.742608 4.944186 6.054838 1.099002 0.000000 21 H 5.790617 6.405675 7.281646 1.094517 1.807765 22 H 6.559222 6.694624 7.842956 1.093858 1.818414 21 22 21 H 0.000000 22 H 1.816835 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4036220 0.6270320 0.5005774 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9783436127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000216 0.000247 -0.000152 Rot= 1.000000 -0.000004 -0.000011 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216271392248 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.37D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.61D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=4.10D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.91D-05 Max=1.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.79D-06 Max=2.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.02D-07 Max=4.73D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.33D-07 Max=8.35D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.15D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.51D-09 Max=2.10D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254913 -0.000330482 -0.000063810 2 6 -0.000056474 0.000418060 0.000597759 3 6 -0.000478110 -0.001325698 0.000093951 4 6 0.000087413 -0.000751791 -0.000460817 5 1 0.000016328 0.000085516 0.000088958 6 1 -0.000092083 -0.000174266 0.000080720 7 1 0.000059240 -0.000021942 -0.000104369 8 1 0.000057106 -0.000032291 -0.000022400 9 6 0.000339371 -0.000675749 -0.000184606 10 6 -0.000715241 0.000346368 0.000586338 11 8 0.001909074 -0.001005673 -0.000547691 12 8 -0.002054705 0.000042301 0.001019268 13 8 -0.000081376 0.000319946 -0.000081806 14 8 -0.000244800 0.000957264 0.000000007 15 6 0.000815539 0.001044468 -0.000061524 16 1 0.000107102 0.000066362 -0.000001878 17 1 0.000113864 0.000097334 0.000000477 18 1 0.000024380 0.000147280 -0.000014911 19 6 -0.000056719 0.000637428 -0.000703461 20 1 -0.000004799 0.000069999 -0.000069399 21 1 -0.000000017 0.000006913 -0.000073388 22 1 -0.000000007 0.000078652 -0.000077417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002054705 RMS 0.000539615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003482825 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 11.27433 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958626 2.366236 -0.171696 2 6 0 -2.061228 1.641837 0.059719 3 6 0 0.651429 0.674861 -0.823800 4 6 0 0.357255 1.709736 -0.028324 5 1 0 -3.078715 2.018748 -0.033695 6 1 0 0.035197 0.424770 -1.700947 7 1 0 0.984133 2.031649 0.808695 8 1 0 -0.977849 3.418460 -0.456231 9 6 0 1.636107 -0.378122 -0.524706 10 6 0 -1.931648 0.228880 0.519856 11 8 0 1.461046 -1.559251 -0.737215 12 8 0 -1.496299 -0.165098 1.577023 13 8 0 2.772176 0.086439 0.092522 14 8 0 -2.353363 -0.633421 -0.462757 15 6 0 3.699364 -0.940973 0.548410 16 1 0 3.275200 -1.422223 1.435325 17 1 0 3.874057 -1.675546 -0.245589 18 1 0 4.600357 -0.365901 0.782638 19 6 0 -2.114891 -2.050667 -0.210629 20 1 0 -1.044724 -2.247770 -0.364239 21 1 0 -2.420659 -2.316035 0.806275 22 1 0 -2.734797 -2.536960 -0.969452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339417 0.000000 3 C 2.424514 3.012334 0.000000 4 C 1.477529 2.421038 1.338016 0.000000 5 H 2.152805 1.089067 4.042805 3.449842 0.000000 6 H 2.663754 2.996031 1.100761 2.133666 3.875171 7 H 2.201687 3.160244 2.148628 1.094168 4.149279 8 H 1.090186 2.143899 3.212007 2.210282 2.559564 9 C 3.793252 4.253478 1.472352 2.498201 5.311838 10 C 2.448122 1.491632 2.945606 2.780740 2.196773 11 O 4.645866 4.825814 2.377863 3.522380 5.822924 12 O 3.123261 2.426185 3.328996 3.086715 3.141280 13 O 4.380202 5.077611 2.383999 2.912309 6.163009 14 O 3.320836 2.352685 3.297079 3.609234 2.782846 15 C 5.757869 6.331994 3.712652 4.304483 7.418972 16 H 5.904255 6.305413 4.047911 4.523919 7.373638 17 H 6.300499 6.806310 4.030393 4.886229 7.876150 18 H 6.267186 6.995023 4.388378 4.792686 8.082147 19 C 4.565905 3.702776 3.931540 4.503929 4.185738 20 H 4.618824 4.042532 3.410265 4.211916 4.738096 21 H 5.001763 4.043673 4.586974 4.961875 4.464184 22 H 5.275654 4.356057 4.669426 5.336753 4.663518 6 7 8 9 10 6 H 0.000000 7 H 3.127434 0.000000 8 H 3.396729 2.715264 0.000000 9 C 2.142683 2.830199 4.609934 0.000000 10 C 2.973015 3.440229 3.469279 3.766754 0.000000 11 O 2.626435 3.938508 5.550204 1.212795 4.035841 12 O 3.665858 3.401259 4.152687 3.778176 1.209277 13 O 3.289689 2.737489 5.046403 1.373841 4.725343 14 O 2.891039 4.456239 4.278998 3.998111 1.373658 15 C 4.511205 4.034440 6.472270 2.392782 5.751318 16 H 4.872905 4.191764 6.715551 2.760162 5.538546 17 H 4.611533 4.817309 7.038058 2.601852 6.157837 18 H 5.256809 4.338894 6.853654 3.239765 6.564290 19 C 3.601626 5.225731 5.591470 4.118985 2.400733 20 H 3.177340 4.879084 5.667371 3.272337 2.775257 21 H 4.453022 5.522225 6.046492 4.688749 2.607252 22 H 4.120655 6.153408 6.230352 4.895220 3.242369 11 12 13 14 15 11 O 0.000000 12 O 4.005652 0.000000 13 O 2.261818 4.526245 0.000000 14 O 3.934743 2.261546 5.205544 0.000000 15 C 2.654273 5.353031 1.457081 6.144310 0.000000 16 H 2.833702 4.936360 2.081397 5.992132 1.094593 17 H 2.465329 5.868909 2.105481 6.317748 1.095695 18 H 3.686369 6.151470 2.005771 7.069427 1.094239 19 C 3.647753 2.670903 5.342522 1.459117 5.967672 20 H 2.625272 2.882696 4.497320 2.080472 5.004699 21 H 4.245317 2.464756 5.766009 2.108592 6.277895 22 H 4.314504 3.693797 6.191669 2.006412 6.800698 16 17 18 19 20 16 H 0.000000 17 H 1.802296 0.000000 18 H 1.816000 1.816571 0.000000 19 C 5.670731 6.000786 6.994252 0.000000 20 H 4.752021 4.953375 6.060008 1.098955 0.000000 21 H 5.799778 6.414054 7.286854 1.094536 1.807750 22 H 6.568535 6.703951 7.847789 1.093881 1.818312 21 22 21 H 0.000000 22 H 1.816782 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4050178 0.6253608 0.4999696 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.8834140421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000209 0.000248 -0.000146 Rot= 1.000000 -0.000002 -0.000013 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216483091693 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.38D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.62D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.26D-04 Max=4.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.50D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.91D-05 Max=1.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.77D-06 Max=2.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.98D-07 Max=4.76D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.33D-07 Max=8.33D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.14D-08 Max=1.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.49D-09 Max=2.08D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000263084 -0.000317363 -0.000049478 2 6 -0.000034757 0.000403924 0.000575447 3 6 -0.000481388 -0.001304595 0.000117633 4 6 0.000100722 -0.000724695 -0.000448286 5 1 0.000017957 0.000083004 0.000085716 6 1 -0.000092718 -0.000172175 0.000085133 7 1 0.000060682 -0.000019311 -0.000105804 8 1 0.000056359 -0.000030660 -0.000019243 9 6 0.000322529 -0.000664707 -0.000177122 10 6 -0.000687493 0.000333485 0.000561628 11 8 0.001869332 -0.000976390 -0.000548046 12 8 -0.002052329 0.000038395 0.000995768 13 8 -0.000099740 0.000314177 -0.000077530 14 8 -0.000179819 0.000927359 -0.000027000 15 6 0.000797418 0.001037484 -0.000078597 16 1 0.000106486 0.000065690 -0.000003363 17 1 0.000111153 0.000097456 -0.000001656 18 1 0.000022874 0.000145824 -0.000016920 19 6 -0.000084464 0.000613848 -0.000662379 20 1 -0.000007648 0.000062900 -0.000064768 21 1 -0.000004070 0.000009788 -0.000068706 22 1 -0.000004170 0.000076562 -0.000072426 ------------------------------------------------------------------- Cartesian Forces: Max 0.002052329 RMS 0.000529348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003703783 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 11.44779 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956854 2.364296 -0.171992 2 6 0 -2.061447 1.644330 0.063337 3 6 0 0.648368 0.666572 -0.822991 4 6 0 0.357919 1.705242 -0.031120 5 1 0 -3.077767 2.025093 -0.027306 6 1 0 0.027422 0.411437 -1.695374 7 1 0 0.989232 2.030643 0.801322 8 1 0 -0.973551 3.416364 -0.457631 9 6 0 1.638137 -0.382217 -0.525788 10 6 0 -1.935986 0.231014 0.523297 11 8 0 1.469889 -1.563998 -0.739870 12 8 0 -1.506090 -0.164952 1.581832 13 8 0 2.771669 0.087984 0.092170 14 8 0 -2.354093 -0.629050 -0.462979 15 6 0 3.704403 -0.934400 0.547858 16 1 0 3.283194 -1.417439 1.435203 17 1 0 3.882507 -1.668397 -0.245924 18 1 0 4.602555 -0.354609 0.781400 19 6 0 -2.115507 -2.046825 -0.214740 20 1 0 -1.045367 -2.243271 -0.369011 21 1 0 -2.421166 -2.315270 0.801412 22 1 0 -2.735304 -2.531270 -0.974865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339349 0.000000 3 C 2.425449 3.014081 0.000000 4 C 1.477438 2.421975 1.338005 0.000000 5 H 2.152734 1.089084 4.045093 3.450544 0.000000 6 H 2.665174 2.996074 1.100782 2.133753 3.876666 7 H 2.201343 3.162356 2.148317 1.094258 4.150558 8 H 1.090283 2.143602 3.213326 2.209674 2.559012 9 C 3.795060 4.259211 1.472389 2.498228 5.318212 10 C 2.448064 1.491565 2.946369 2.782576 2.196713 11 O 4.652210 4.838268 2.378497 3.525157 5.836994 12 O 3.126444 2.426469 3.334111 3.094151 3.139393 13 O 4.376444 5.077603 2.383420 2.908078 6.163000 14 O 3.316183 2.351788 3.289836 3.604224 2.785317 15 C 5.755597 6.334795 3.712370 4.301382 7.422078 16 H 5.904456 6.310438 4.047820 4.523105 7.379146 17 H 6.299801 6.811783 4.030476 4.883678 7.882581 18 H 6.261663 6.994304 4.387764 4.787496 8.081110 19 C 4.560952 3.702009 3.920650 4.497728 4.188268 20 H 4.612626 4.041384 3.397355 4.204062 4.739867 21 H 4.999006 4.043833 4.577347 4.957917 4.467286 22 H 5.270110 4.355179 4.658165 5.329796 4.666433 6 7 8 9 10 6 H 0.000000 7 H 3.127363 0.000000 8 H 3.400521 2.712508 0.000000 9 C 2.142947 2.829168 4.610290 0.000000 10 C 2.968169 3.445702 3.469144 3.775048 0.000000 11 O 2.626032 3.940526 5.554643 1.212742 4.051869 12 O 3.663873 3.414157 4.155579 3.791494 1.209171 13 O 3.291023 2.730184 5.040542 1.373993 4.729518 14 O 2.876287 4.455361 4.274494 4.000346 1.373777 15 C 4.512600 4.028384 6.467102 2.393132 5.759582 16 H 4.872921 4.189671 6.713297 2.761048 5.548767 17 H 4.613924 4.811514 7.034267 2.601880 6.168819 18 H 5.258620 4.329657 6.844588 3.239951 6.569786 19 C 3.581546 5.224704 5.586546 4.117950 2.401140 20 H 3.155565 4.876024 5.660784 3.269448 2.776959 21 H 4.434462 5.524290 6.044205 4.687867 2.606973 22 H 4.100160 6.151265 6.224601 4.893575 3.242470 11 12 13 14 15 11 O 0.000000 12 O 4.025429 0.000000 13 O 2.261850 4.536771 0.000000 14 O 3.946345 2.261801 5.205360 0.000000 15 C 2.654748 5.367531 1.457022 6.149830 0.000000 16 H 2.835577 4.952522 2.081272 6.000305 1.094589 17 H 2.464875 5.885407 2.105503 6.326337 1.095702 18 H 3.686527 6.163782 2.005759 7.072394 1.094247 19 C 3.655673 2.672172 5.341918 1.458983 5.974144 20 H 2.631627 2.887466 4.496354 2.080218 5.011397 21 H 4.252090 2.463795 5.765778 2.108677 6.284401 22 H 4.321399 3.694202 6.190784 2.006438 6.807239 16 17 18 19 20 16 H 0.000000 17 H 1.802316 0.000000 18 H 1.815979 1.816564 0.000000 19 C 5.680177 6.010021 6.999160 0.000000 20 H 4.761683 4.962818 6.065435 1.098904 0.000000 21 H 5.809262 6.422745 7.292274 1.094557 1.807733 22 H 6.578098 6.713518 7.852802 1.093904 1.818211 21 22 21 H 0.000000 22 H 1.816727 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063694 0.6237220 0.4993643 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.7899986723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000202 0.000250 -0.000140 Rot= 1.000000 0.000001 -0.000016 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216690805180 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.39D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.63D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=4.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.46D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.90D-05 Max=1.42D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.75D-06 Max=2.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.94D-07 Max=4.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.32D-07 Max=8.31D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=2.13D-08 Max=1.96D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.47D-09 Max=2.05D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269859 -0.000305107 -0.000036889 2 6 -0.000015316 0.000390483 0.000554466 3 6 -0.000483378 -0.001283643 0.000140527 4 6 0.000112512 -0.000698898 -0.000436780 5 1 0.000019393 0.000080609 0.000082685 6 1 -0.000093044 -0.000170057 0.000089375 7 1 0.000061810 -0.000016870 -0.000107209 8 1 0.000055570 -0.000029150 -0.000016420 9 6 0.000307390 -0.000653368 -0.000169552 10 6 -0.000661889 0.000321380 0.000538497 11 8 0.001831697 -0.000946996 -0.000548180 12 8 -0.002049191 0.000035140 0.000972147 13 8 -0.000115205 0.000307883 -0.000073054 14 8 -0.000119934 0.000898868 -0.000051076 15 6 0.000780115 0.001028865 -0.000095093 16 1 0.000105851 0.000064923 -0.000004824 17 1 0.000108467 0.000097403 -0.000003748 18 1 0.000021512 0.000144158 -0.000018826 19 6 -0.000110093 0.000591164 -0.000623586 20 1 -0.000010302 0.000056288 -0.000060323 21 1 -0.000007915 0.000012377 -0.000064342 22 1 -0.000007910 0.000074547 -0.000067795 ------------------------------------------------------------------- Cartesian Forces: Max 0.002049191 RMS 0.000519669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.003936233 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 11.62125 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955014 2.362394 -0.172216 2 6 0 -2.061546 1.646788 0.066887 3 6 0 0.645245 0.658262 -0.822023 4 6 0 0.358663 1.700835 -0.033893 5 1 0 -3.076687 2.031375 -0.021025 6 1 0 0.019441 0.397995 -1.689438 7 1 0 0.994542 2.029833 0.793759 8 1 0 -0.969237 3.414330 -0.458847 9 6 0 1.640111 -0.386312 -0.526840 10 6 0 -1.940247 0.233114 0.526649 11 8 0 1.478717 -1.568691 -0.742574 12 8 0 -1.516043 -0.164820 1.586621 13 8 0 2.771083 0.089527 0.091834 14 8 0 -2.354558 -0.624737 -0.463317 15 6 0 3.709426 -0.927768 0.547190 16 1 0 3.291282 -1.412640 1.434979 17 1 0 3.890910 -1.661128 -0.246424 18 1 0 4.604703 -0.343237 0.779995 19 6 0 -2.116295 -2.043056 -0.218679 20 1 0 -1.046233 -2.239176 -0.373528 21 1 0 -2.421962 -2.314290 0.796753 22 1 0 -2.736095 -2.525621 -0.980030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339282 0.000000 3 C 2.426344 3.015637 0.000000 4 C 1.477343 2.422910 1.337997 0.000000 5 H 2.152656 1.089104 4.047199 3.451239 0.000000 6 H 2.666531 2.995775 1.100808 2.133844 3.877827 7 H 2.201017 3.164607 2.148015 1.094345 4.151961 8 H 1.090380 2.143301 3.214710 2.209066 2.558436 9 C 3.796817 4.264771 1.472421 2.498256 5.324401 10 C 2.448047 1.491499 2.946937 2.784493 2.196631 11 O 4.658517 4.850566 2.379139 3.527966 5.850881 12 O 3.129709 2.426745 3.339191 3.101815 3.137422 13 O 4.372579 5.077399 2.382809 2.903771 6.162785 14 O 3.311558 2.350914 3.282312 3.599202 2.787835 15 C 5.753235 6.337440 3.712067 4.298235 7.425007 16 H 5.904658 6.315421 4.047741 4.522340 7.384593 17 H 6.298985 6.817052 4.030536 4.881058 7.888776 18 H 6.256005 6.993397 4.387114 4.782206 8.079862 19 C 4.556174 3.701283 3.909891 4.491801 4.190753 20 H 4.606875 4.040488 3.384877 4.196757 4.741794 21 H 4.996220 4.043852 4.567742 4.954097 4.470149 22 H 5.264742 4.354313 4.647099 5.323122 4.669251 6 7 8 9 10 6 H 0.000000 7 H 3.127297 0.000000 8 H 3.404426 2.709665 0.000000 9 C 2.143209 2.828161 4.610662 0.000000 10 C 2.962871 3.451454 3.469034 3.783185 0.000000 11 O 2.625622 3.942603 5.559089 1.212686 4.067768 12 O 3.661562 3.427560 4.158516 3.804876 1.209067 13 O 3.292358 2.722789 5.034636 1.374147 4.733530 14 O 2.860983 4.454599 4.270034 4.002282 1.373898 15 C 4.513995 4.022287 6.461874 2.393488 5.767744 16 H 4.872918 4.187696 6.711054 2.761965 5.558998 17 H 4.616335 4.805634 7.030393 2.601900 6.179659 18 H 5.260433 4.320291 6.835412 3.240136 6.575160 19 C 3.561352 5.224056 5.581799 4.117080 2.401553 20 H 3.133999 4.873577 5.654674 3.266964 2.778812 21 H 4.415664 5.526655 6.041857 4.687157 2.606582 22 H 4.079677 6.149482 6.219038 4.892157 3.242541 11 12 13 14 15 11 O 0.000000 12 O 4.045317 0.000000 13 O 2.261887 4.547365 0.000000 14 O 3.957654 2.262052 5.204859 0.000000 15 C 2.655248 5.382196 1.456958 6.155067 0.000000 16 H 2.837513 4.968945 2.081142 6.008313 1.094585 17 H 2.464424 5.902045 2.105522 6.334589 1.095709 18 H 3.686698 6.176246 2.005745 7.075053 1.094255 19 C 3.663822 2.673421 5.341422 1.458851 5.980756 20 H 2.638393 2.892380 4.495700 2.079950 5.018347 21 H 4.259195 2.462682 5.765671 2.108770 6.291157 22 H 4.328595 3.694537 6.190064 2.006470 6.813977 16 17 18 19 20 16 H 0.000000 17 H 1.802337 0.000000 18 H 1.815958 1.816556 0.000000 19 C 5.689806 6.019398 7.004181 0.000000 20 H 4.771571 4.972492 6.071102 1.098851 0.000000 21 H 5.819060 6.431734 7.297901 1.094579 1.807715 22 H 6.587887 6.723297 7.857977 1.093927 1.818111 21 22 21 H 0.000000 22 H 1.816672 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4076796 0.6221136 0.4987604 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.6979998146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000196 0.000251 -0.000135 Rot= 1.000000 0.000003 -0.000018 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216894759842 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.40D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.64D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=4.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.43D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.90D-05 Max=1.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.73D-06 Max=2.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.91D-07 Max=4.84D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.31D-07 Max=8.55D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.12D-08 Max=1.95D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-09 Max=2.05D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275383 -0.000293704 -0.000025899 2 6 0.000002060 0.000377668 0.000534677 3 6 -0.000484056 -0.001262762 0.000162542 4 6 0.000122902 -0.000674406 -0.000426152 5 1 0.000020656 0.000078323 0.000079836 6 1 -0.000093059 -0.000167890 0.000093414 7 1 0.000062643 -0.000014633 -0.000108551 8 1 0.000054747 -0.000027759 -0.000013906 9 6 0.000293817 -0.000641780 -0.000161948 10 6 -0.000638292 0.000309994 0.000516845 11 8 0.001795877 -0.000917546 -0.000548095 12 8 -0.002045343 0.000032521 0.000948474 13 8 -0.000128037 0.000301119 -0.000068383 14 8 -0.000064892 0.000871625 -0.000072339 15 6 0.000763636 0.001018829 -0.000111017 16 1 0.000105207 0.000064073 -0.000006260 17 1 0.000105818 0.000097197 -0.000005795 18 1 0.000020285 0.000142316 -0.000020632 19 6 -0.000133759 0.000569369 -0.000586967 20 1 -0.000012776 0.000050139 -0.000056053 21 1 -0.000011561 0.000014698 -0.000060284 22 1 -0.000011257 0.000072610 -0.000063507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045343 RMS 0.000510501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.004176460 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 11.79471 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953113 2.360530 -0.172377 2 6 0 -2.061535 1.649210 0.070372 3 6 0 0.642069 0.649937 -0.820898 4 6 0 0.359482 1.696511 -0.036645 5 1 0 -3.075484 2.037595 -0.014849 6 1 0 0.011279 0.384458 -1.683145 7 1 0 1.000043 2.029209 0.786013 8 1 0 -0.964915 3.412354 -0.459895 9 6 0 1.642036 -0.390400 -0.527859 10 6 0 -1.944435 0.235181 0.529915 11 8 0 1.487528 -1.573323 -0.745326 12 8 0 -1.526149 -0.164700 1.591387 13 8 0 2.770428 0.091064 0.091516 14 8 0 -2.354769 -0.620482 -0.463763 15 6 0 3.714433 -0.921089 0.546407 16 1 0 3.299458 -1.407836 1.434651 17 1 0 3.899259 -1.653751 -0.247091 18 1 0 4.606805 -0.331808 0.778427 19 6 0 -2.117247 -2.039361 -0.222451 20 1 0 -1.047313 -2.235471 -0.377792 21 1 0 -2.423043 -2.313111 0.792293 22 1 0 -2.737151 -2.520013 -0.984959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339218 0.000000 3 C 2.427203 3.017016 0.000000 4 C 1.477244 2.423843 1.337993 0.000000 5 H 2.152571 1.089127 4.049137 3.451928 0.000000 6 H 2.667833 2.995160 1.100838 2.133938 3.878683 7 H 2.200705 3.166986 2.147720 1.094428 4.153477 8 H 1.090477 2.142997 3.216158 2.208457 2.557837 9 C 3.798524 4.270168 1.472449 2.498287 5.330416 10 C 2.448069 1.491432 2.947325 2.786487 2.196528 11 O 4.664782 4.862709 2.379789 3.530798 5.864589 12 O 3.133053 2.427014 3.344237 3.109695 3.135369 13 O 4.368623 5.077020 2.382173 2.899404 6.162384 14 O 3.306959 2.350062 3.274530 3.594168 2.790399 15 C 5.750796 6.339942 3.711747 4.295053 7.427772 16 H 5.904869 6.320367 4.047672 4.521631 7.389989 17 H 6.298059 6.822126 4.030573 4.878377 7.894746 18 H 6.250233 6.992321 4.386433 4.776838 8.078424 19 C 4.551567 3.700596 3.899268 4.486140 4.193196 20 H 4.601553 4.039832 3.372822 4.189980 4.743870 21 H 4.993416 4.043742 4.558174 4.950420 4.472785 22 H 5.259542 4.353459 4.636230 5.316720 4.671978 6 7 8 9 10 6 H 0.000000 7 H 3.127236 0.000000 8 H 3.408439 2.706739 0.000000 9 C 2.143469 2.827176 4.611047 0.000000 10 C 2.957150 3.457466 3.468950 3.791176 0.000000 11 O 2.625208 3.944728 5.563535 1.212629 4.083540 12 O 3.658937 3.441440 4.161497 3.818316 1.208963 13 O 3.293691 2.715326 5.028698 1.374300 4.737393 14 O 2.845168 4.453938 4.265616 4.003935 1.374019 15 C 4.515385 4.016166 6.456599 2.393848 5.775814 16 H 4.872894 4.185848 6.708831 2.762910 5.569243 17 H 4.618759 4.799683 7.026442 2.601911 6.190361 18 H 5.262246 4.310824 6.826145 3.240320 6.580425 19 C 3.541066 5.223769 5.577226 4.116376 2.401970 20 H 3.112649 4.871714 5.649023 3.264874 2.780806 21 H 4.396658 5.529313 6.039460 4.686629 2.606090 22 H 4.059222 6.148039 6.213654 4.890958 3.242582 11 12 13 14 15 11 O 0.000000 12 O 4.065304 0.000000 13 O 2.261929 4.558026 0.000000 14 O 3.968681 2.262298 5.204063 0.000000 15 C 2.655766 5.397018 1.456889 6.160034 0.000000 16 H 2.839504 4.985622 2.081006 6.016161 1.094580 17 H 2.463971 5.918811 2.105539 6.342512 1.095716 18 H 3.686879 6.188858 2.005729 7.077421 1.094264 19 C 3.672192 2.674651 5.341035 1.458721 5.987501 20 H 2.645550 2.897420 4.495348 2.079669 5.025531 21 H 4.266630 2.461431 5.765699 2.108870 6.298159 22 H 4.336076 3.694805 6.189503 2.006510 6.820892 16 17 18 19 20 16 H 0.000000 17 H 1.802358 0.000000 18 H 1.815936 1.816546 0.000000 19 C 5.699606 6.028901 7.009306 0.000000 20 H 4.781668 4.982374 6.076991 1.098795 0.000000 21 H 5.829165 6.441008 7.303734 1.094603 1.807695 22 H 6.597886 6.733260 7.863298 1.093949 1.818012 21 22 21 H 0.000000 22 H 1.816617 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4089518 0.6205335 0.4981569 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.6073119347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000189 0.000251 -0.000130 Rot= 1.000000 0.000006 -0.000021 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217095150611 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.41D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.66D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=4.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.39D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.89D-05 Max=1.39D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.71D-06 Max=2.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.87D-07 Max=4.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.31D-07 Max=8.80D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.11D-08 Max=1.95D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.44D-09 Max=2.05D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279777 -0.000283138 -0.000016373 2 6 0.000017561 0.000365419 0.000515954 3 6 -0.000483389 -0.001241875 0.000183587 4 6 0.000131996 -0.000651219 -0.000416256 5 1 0.000021762 0.000076138 0.000077148 6 1 -0.000092765 -0.000165654 0.000097216 7 1 0.000063193 -0.000012609 -0.000109800 8 1 0.000053899 -0.000026483 -0.000011678 9 6 0.000281687 -0.000629979 -0.000154353 10 6 -0.000616562 0.000299267 0.000496568 11 8 0.001761606 -0.000888089 -0.000547784 12 8 -0.002040833 0.000030516 0.000924811 13 8 -0.000138467 0.000293941 -0.000063531 14 8 -0.000014443 0.000845481 -0.000090919 15 6 0.000747980 0.001007561 -0.000126376 16 1 0.000104562 0.000063149 -0.000007671 17 1 0.000103214 0.000096856 -0.000007797 18 1 0.000019184 0.000140326 -0.000022341 19 6 -0.000155619 0.000548440 -0.000552397 20 1 -0.000015086 0.000044426 -0.000051949 21 1 -0.000015018 0.000016773 -0.000056517 22 1 -0.000014240 0.000070752 -0.000059541 ------------------------------------------------------------------- Cartesian Forces: Max 0.002040833 RMS 0.000501771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004421085 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 11.96817 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951157 2.358700 -0.172481 2 6 0 -2.061423 1.651598 0.073794 3 6 0 0.638850 0.641605 -0.819617 4 6 0 0.360369 1.692271 -0.039378 5 1 0 -3.074167 2.043753 -0.008774 6 1 0 0.002963 0.370838 -1.676505 7 1 0 1.005714 2.028762 0.778089 8 1 0 -0.960587 3.410433 -0.460790 9 6 0 1.643918 -0.394478 -0.528843 10 6 0 -1.948557 0.237218 0.533098 11 8 0 1.496322 -1.577888 -0.748125 12 8 0 -1.536402 -0.164590 1.596123 13 8 0 2.769713 0.092592 0.091217 14 8 0 -2.354741 -0.616285 -0.464307 15 6 0 3.719425 -0.914375 0.545507 16 1 0 3.307720 -1.403035 1.434218 17 1 0 3.907549 -1.646278 -0.247925 18 1 0 4.608867 -0.320342 0.776697 19 6 0 -2.118357 -2.035740 -0.226060 20 1 0 -1.048595 -2.232139 -0.381804 21 1 0 -2.424406 -2.311749 0.788023 22 1 0 -2.738452 -2.514450 -0.989666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339155 0.000000 3 C 2.428028 3.018235 0.000000 4 C 1.477141 2.424776 1.337992 0.000000 5 H 2.152478 1.089152 4.050923 3.452610 0.000000 6 H 2.669087 2.994258 1.100873 2.134035 3.879265 7 H 2.200406 3.169482 2.147431 1.094509 4.155094 8 H 1.090575 2.142690 3.217665 2.207848 2.557215 9 C 3.800184 4.275413 1.472474 2.498318 5.336269 10 C 2.448129 1.491365 2.947549 2.788557 2.196405 11 O 4.671000 4.874698 2.380445 3.533645 5.878120 12 O 3.136473 2.427277 3.349250 3.117778 3.133240 13 O 4.364592 5.076484 2.381515 2.894990 6.161815 14 O 3.302384 2.349230 3.266515 3.589125 2.793007 15 C 5.748292 6.342313 3.711412 4.291847 7.430386 16 H 5.905097 6.325286 4.047616 4.520983 7.395340 17 H 6.297028 6.827014 4.030587 4.875642 7.900499 18 H 6.244363 6.991094 4.385726 4.771407 8.076814 19 C 4.547123 3.699949 3.888789 4.480737 4.195599 20 H 4.596641 4.039406 3.361183 4.183710 4.746088 21 H 4.990603 4.043513 4.548664 4.946892 4.475207 22 H 5.254503 4.352616 4.625556 5.310578 4.674619 6 7 8 9 10 6 H 0.000000 7 H 3.127179 0.000000 8 H 3.412554 2.703734 0.000000 9 C 2.143728 2.826211 4.611445 0.000000 10 C 2.951038 3.463722 3.468889 3.799031 0.000000 11 O 2.624794 3.946891 5.567972 1.212571 4.099187 12 O 3.656012 3.455767 4.164521 3.831810 1.208861 13 O 3.295022 2.707811 5.022741 1.374455 4.741124 14 O 2.828887 4.453367 4.261236 4.005326 1.374142 15 C 4.516769 4.010034 6.451287 2.394212 5.783800 16 H 4.872848 4.184133 6.706637 2.763881 5.579507 17 H 4.621189 4.793670 7.022420 2.601911 6.200930 18 H 5.264055 4.301279 6.816808 3.240502 6.585592 19 C 3.520712 5.223822 5.572821 4.115840 2.402393 20 H 3.091523 4.870402 5.643811 3.263165 2.782930 21 H 4.377475 5.532256 6.037024 4.686291 2.605504 22 H 4.038811 6.146910 6.208441 4.889970 3.242594 11 12 13 14 15 11 O 0.000000 12 O 4.085380 0.000000 13 O 2.261973 4.568755 0.000000 14 O 3.979437 2.262538 5.202994 0.000000 15 C 2.656298 5.411995 1.456816 6.164744 0.000000 16 H 2.841541 5.002548 2.080866 6.023856 1.094576 17 H 2.463512 5.935699 2.105553 6.350117 1.095723 18 H 3.687064 6.201617 2.005713 7.079513 1.094272 19 C 3.680773 2.675860 5.340758 1.458593 5.994371 20 H 2.653081 2.902570 4.495286 2.079377 5.032934 21 H 4.274390 2.460055 5.765871 2.108976 6.305404 22 H 4.343823 3.695006 6.189092 2.006556 6.827970 16 17 18 19 20 16 H 0.000000 17 H 1.802379 0.000000 18 H 1.815914 1.816537 0.000000 19 C 5.709567 6.038519 7.014532 0.000000 20 H 4.791955 4.992446 6.083089 1.098736 0.000000 21 H 5.839571 6.450557 7.309771 1.094628 1.807675 22 H 6.608075 6.743384 7.868751 1.093972 1.817915 21 22 21 H 0.000000 22 H 1.816560 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4101892 0.6189793 0.4975527 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.5178208685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000183 0.000251 -0.000125 Rot= 1.000000 0.000008 -0.000023 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217292142573 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.42D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.25D-04 Max=4.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.36D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.89D-05 Max=1.38D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.69D-06 Max=2.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.84D-07 Max=4.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.30D-07 Max=9.06D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.10D-08 Max=1.94D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=2.05D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283155 -0.000273389 -0.000008182 2 6 0.000031352 0.000353680 0.000498180 3 6 -0.000481353 -0.001220903 0.000203572 4 6 0.000139883 -0.000629330 -0.000406954 5 1 0.000022729 0.000074045 0.000074600 6 1 -0.000092160 -0.000163326 0.000100747 7 1 0.000063474 -0.000010806 -0.000110920 8 1 0.000053033 -0.000025317 -0.000009715 9 6 0.000270887 -0.000617992 -0.000146813 10 6 -0.000596573 0.000289144 0.000477574 11 8 0.001728648 -0.000858663 -0.000547240 12 8 -0.002035699 0.000029105 0.000901204 13 8 -0.000146697 0.000286398 -0.000058515 14 8 0.000031663 0.000820299 -0.000106956 15 6 0.000733134 0.000995221 -0.000141174 16 1 0.000103921 0.000062162 -0.000009055 17 1 0.000100661 0.000096396 -0.000009751 18 1 0.000018202 0.000138210 -0.000023957 19 6 -0.000175825 0.000528350 -0.000519741 20 1 -0.000017246 0.000039121 -0.000048001 21 1 -0.000018298 0.000018621 -0.000053024 22 1 -0.000016891 0.000068974 -0.000055879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035699 RMS 0.000493412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004666726 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 12.14163 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949153 2.356901 -0.172535 2 6 0 -2.061217 1.653951 0.077152 3 6 0 0.635597 0.633272 -0.818184 4 6 0 0.361318 1.688109 -0.042093 5 1 0 -3.072745 2.049849 -0.002798 6 1 0 -0.005481 0.357153 -1.669528 7 1 0 1.011535 2.028477 0.769996 8 1 0 -0.956260 3.408561 -0.461547 9 6 0 1.645763 -0.398541 -0.529792 10 6 0 -1.952620 0.239224 0.536201 11 8 0 1.505098 -1.582381 -0.750967 12 8 0 -1.546798 -0.164485 1.600826 13 8 0 2.768949 0.094106 0.090938 14 8 0 -2.354487 -0.612146 -0.464938 15 6 0 3.724402 -0.907636 0.544492 16 1 0 3.316066 -1.398246 1.433678 17 1 0 3.915776 -1.638720 -0.248929 18 1 0 4.610892 -0.308854 0.774809 19 6 0 -2.119620 -2.032193 -0.229510 20 1 0 -1.050071 -2.229165 -0.385565 21 1 0 -2.426046 -2.310216 0.783937 22 1 0 -2.739982 -2.508930 -0.994164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339093 0.000000 3 C 2.428825 3.019309 0.000000 4 C 1.477034 2.425709 1.337994 0.000000 5 H 2.152379 1.089181 4.052573 3.453286 0.000000 6 H 2.670299 2.993097 1.100913 2.134135 3.879603 7 H 2.200119 3.172083 2.147148 1.094588 4.156803 8 H 1.090673 2.142378 3.219228 2.207239 2.556571 9 C 3.801799 4.280515 1.472495 2.498351 5.341971 10 C 2.448225 1.491298 2.947626 2.790698 2.196261 11 O 4.677165 4.886536 2.381107 3.536502 5.891477 12 O 3.139965 2.427534 3.354233 3.126051 3.131038 13 O 4.360497 5.075807 2.380839 2.890542 6.161096 14 O 3.297833 2.348417 3.258290 3.584071 2.795655 15 C 5.745733 6.344567 3.711065 4.288627 7.432863 16 H 5.905348 6.330185 4.047574 4.520401 7.400657 17 H 6.295900 6.831725 4.030579 4.872858 7.906045 18 H 6.238414 6.989734 4.384997 4.765929 8.075050 19 C 4.542839 3.699340 3.878462 4.475581 4.197966 20 H 4.592120 4.039197 3.349953 4.177922 4.748440 21 H 4.987789 4.043175 4.539226 4.943514 4.477426 22 H 5.249615 4.351783 4.615077 5.304681 4.677179 6 7 8 9 10 6 H 0.000000 7 H 3.127127 0.000000 8 H 3.416766 2.700656 0.000000 9 C 2.143986 2.825263 4.611854 0.000000 10 C 2.944571 3.470202 3.468851 3.806763 0.000000 11 O 2.624385 3.949080 5.572392 1.212511 4.114713 12 O 3.652805 3.470509 4.167586 3.845356 1.208759 13 O 3.296346 2.700262 5.016775 1.374611 4.744737 14 O 2.812189 4.452871 4.256893 4.006474 1.374266 15 C 4.518142 4.003906 6.445950 2.394579 5.791713 16 H 4.872780 4.182555 6.704478 2.764876 5.589796 17 H 4.623620 4.787605 7.018332 2.601901 6.211374 18 H 5.265857 4.291680 6.807417 3.240682 6.590676 19 C 3.500316 5.224193 5.568577 4.115471 2.402820 20 H 3.070630 4.869606 5.639018 3.261826 2.785174 21 H 4.358151 5.535470 6.034560 4.686151 2.604833 22 H 4.018463 6.146073 6.203390 4.889187 3.242578 11 12 13 14 15 11 O 0.000000 12 O 4.105537 0.000000 13 O 2.262020 4.579553 0.000000 14 O 3.989933 2.262773 5.201672 0.000000 15 C 2.656842 5.427124 1.456740 6.169211 0.000000 16 H 2.843622 5.019716 2.080721 6.031406 1.094572 17 H 2.463044 5.952704 2.105566 6.357414 1.095730 18 H 3.687251 6.214523 2.005694 7.081346 1.094280 19 C 3.689557 2.677049 5.340594 1.458466 6.001359 20 H 2.660965 2.907816 4.495504 2.079075 5.040540 21 H 4.282472 2.458566 5.766194 2.109088 6.312890 22 H 4.351821 3.695143 6.188826 2.006608 6.835194 16 17 18 19 20 16 H 0.000000 17 H 1.802400 0.000000 18 H 1.815890 1.816526 0.000000 19 C 5.719682 6.048239 7.019854 0.000000 20 H 4.802418 5.002692 6.089381 1.098675 0.000000 21 H 5.850274 6.460373 7.316012 1.094654 1.807653 22 H 6.618441 6.753648 7.874322 1.093994 1.817818 21 22 21 H 0.000000 22 H 1.816504 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4113953 0.6174488 0.4969467 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4294031234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000177 0.000250 -0.000121 Rot= 1.000000 0.000010 -0.000025 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217485873138 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.43D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.68D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.06D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=8.34D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.89D-05 Max=1.39D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.67D-06 Max=2.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.80D-07 Max=4.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.30D-07 Max=9.31D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.09D-08 Max=1.93D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.40D-09 Max=2.04D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285615 -0.000264438 -0.000001209 2 6 0.000043581 0.000342396 0.000481253 3 6 -0.000477919 -0.001199764 0.000222398 4 6 0.000146639 -0.000608724 -0.000398107 5 1 0.000023568 0.000072037 0.000072172 6 1 -0.000091248 -0.000160889 0.000103971 7 1 0.000063499 -0.000009230 -0.000111880 8 1 0.000052155 -0.000024259 -0.000007994 9 6 0.000261329 -0.000605840 -0.000139371 10 6 -0.000578199 0.000279570 0.000459770 11 8 0.001696789 -0.000829295 -0.000546447 12 8 -0.002029973 0.000028269 0.000877696 13 8 -0.000152899 0.000278537 -0.000053357 14 8 0.000073657 0.000795957 -0.000120583 15 6 0.000719077 0.000981947 -0.000155416 16 1 0.000103287 0.000061119 -0.000010413 17 1 0.000098165 0.000095829 -0.000011653 18 1 0.000017330 0.000135988 -0.000025481 19 6 -0.000194533 0.000509063 -0.000488865 20 1 -0.000019270 0.000034198 -0.000044195 21 1 -0.000021412 0.000020258 -0.000049789 22 1 -0.000019237 0.000067272 -0.000052500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029973 RMS 0.000485365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.004910129 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 12.31510 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947104 2.355130 -0.172545 2 6 0 -2.060926 1.656269 0.080450 3 6 0 0.632322 0.624945 -0.816603 4 6 0 0.362322 1.684023 -0.044790 5 1 0 -3.071224 2.055885 0.003081 6 1 0 -0.014024 0.343417 -1.662229 7 1 0 1.017485 2.028342 0.761743 8 1 0 -0.951935 3.406733 -0.462180 9 6 0 1.647577 -0.402584 -0.530703 10 6 0 -1.956628 0.241203 0.539229 11 8 0 1.513856 -1.586797 -0.753852 12 8 0 -1.557333 -0.164385 1.605492 13 8 0 2.768144 0.095605 0.090682 14 8 0 -2.354020 -0.608065 -0.465647 15 6 0 3.729368 -0.900882 0.543363 16 1 0 3.324493 -1.393475 1.433031 17 1 0 3.923938 -1.631086 -0.250101 18 1 0 4.612886 -0.297361 0.772766 19 6 0 -2.121029 -2.028720 -0.232807 20 1 0 -1.051732 -2.226534 -0.389077 21 1 0 -2.427961 -2.308528 0.780025 22 1 0 -2.741723 -2.503454 -0.998468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339033 0.000000 3 C 2.429597 3.020251 0.000000 4 C 1.476924 2.426641 1.337999 0.000000 5 H 2.152273 1.089212 4.054100 3.453956 0.000000 6 H 2.671476 2.991708 1.100956 2.134237 3.879726 7 H 2.199840 3.174778 2.146870 1.094664 4.158590 8 H 1.090771 2.142063 3.220843 2.206630 2.555905 9 C 3.803371 4.285484 1.472514 2.498384 5.347530 10 C 2.448356 1.491230 2.947575 2.792909 2.196099 11 O 4.683271 4.898224 2.381773 3.539359 5.904663 12 O 3.143525 2.427785 3.359193 3.134505 3.128768 13 O 4.356353 5.075006 2.380147 2.886071 6.160243 14 O 3.293303 2.347623 3.249881 3.579009 2.798342 15 C 5.743129 6.346717 3.710707 4.285401 7.435216 16 H 5.905630 6.335073 4.047549 4.519890 7.405947 17 H 6.294679 6.836268 4.030550 4.870032 7.911394 18 H 6.232401 6.988257 4.384248 4.760418 8.073149 19 C 4.538707 3.698768 3.868294 4.470664 4.200298 20 H 4.587971 4.039194 3.339124 4.172594 4.750921 21 H 4.984980 4.042739 4.529880 4.940290 4.479456 22 H 5.244868 4.350959 4.604795 5.299016 4.679663 6 7 8 9 10 6 H 0.000000 7 H 3.127079 0.000000 8 H 3.421067 2.697511 0.000000 9 C 2.144245 2.824329 4.612272 0.000000 10 C 2.937783 3.476885 3.468834 3.814382 0.000000 11 O 2.623984 3.951284 5.576786 1.212451 4.130121 12 O 3.649338 3.485636 4.170691 3.858953 1.208659 13 O 3.297661 2.692694 5.010810 1.374767 4.748248 14 O 2.795122 4.452435 4.252583 4.007398 1.374392 15 C 4.519502 3.997793 6.440595 2.394948 5.799562 16 H 4.872692 4.181118 6.702362 2.765893 5.600116 17 H 4.626047 4.781496 7.014181 2.601879 6.221701 18 H 5.267646 4.282047 6.797988 3.240859 6.595689 19 C 3.479906 5.224859 5.564489 4.115270 2.403251 20 H 3.049984 4.869293 5.634625 3.260846 2.787528 21 H 4.338722 5.538942 6.032076 4.686218 2.604086 22 H 3.998199 6.145500 6.198489 4.888600 3.242534 11 12 13 14 15 11 O 0.000000 12 O 4.125768 0.000000 13 O 2.262068 4.590424 0.000000 14 O 4.000181 2.263003 5.200117 0.000000 15 C 2.657394 5.442403 1.456660 6.173448 0.000000 16 H 2.845740 5.037126 2.080573 6.038821 1.094568 17 H 2.462564 5.969821 2.105577 6.364416 1.095737 18 H 3.687438 6.227578 2.005676 7.082937 1.094289 19 C 3.698536 2.678216 5.340544 1.458341 6.008461 20 H 2.669188 2.913142 4.495992 2.078764 5.048337 21 H 4.290873 2.456978 5.766676 2.109203 6.320615 22 H 4.360052 3.695218 6.188699 2.006667 6.842551 16 17 18 19 20 16 H 0.000000 17 H 1.802422 0.000000 18 H 1.815867 1.816516 0.000000 19 C 5.729944 6.058055 7.025268 0.000000 20 H 4.813046 5.013099 6.095858 1.098611 0.000000 21 H 5.861268 6.470448 7.322457 1.094682 1.807630 22 H 6.628968 6.764031 7.880000 1.094016 1.817722 21 22 21 H 0.000000 22 H 1.816447 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4125735 0.6159396 0.4963379 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.3419249568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000171 0.000249 -0.000117 Rot= 1.000000 0.000012 -0.000027 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217676454079 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.44D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=8.31D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.88D-05 Max=1.41D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.65D-06 Max=2.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.77D-07 Max=4.99D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.29D-07 Max=9.56D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.08D-08 Max=1.92D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-09 Max=2.04D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287239 -0.000256264 0.000004664 2 6 0.000054382 0.000331523 0.000465070 3 6 -0.000473052 -0.001178384 0.000239959 4 6 0.000152334 -0.000589380 -0.000389576 5 1 0.000024291 0.000070106 0.000069847 6 1 -0.000090031 -0.000158327 0.000106855 7 1 0.000063279 -0.000007884 -0.000112648 8 1 0.000051270 -0.000023305 -0.000006499 9 6 0.000252930 -0.000593500 -0.000132067 10 6 -0.000561320 0.000270485 0.000443086 11 8 0.001665835 -0.000800026 -0.000545389 12 8 -0.002023685 0.000027989 0.000854304 13 8 -0.000157223 0.000270394 -0.000048082 14 8 0.000111752 0.000772344 -0.000131941 15 6 0.000705784 0.000967854 -0.000169096 16 1 0.000102661 0.000060026 -0.000011743 17 1 0.000095727 0.000095167 -0.000013503 18 1 0.000016562 0.000133674 -0.000026915 19 6 -0.000211885 0.000490531 -0.000459628 20 1 -0.000021170 0.000029632 -0.000040523 21 1 -0.000024374 0.000021703 -0.000046794 22 1 -0.000021306 0.000065643 -0.000049381 ------------------------------------------------------------------- Cartesian Forces: Max 0.002023685 RMS 0.000477573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.005149021 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 12.48856 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945018 2.353383 -0.172517 2 6 0 -2.060555 1.658552 0.083688 3 6 0 0.629036 0.616630 -0.814878 4 6 0 0.363377 1.680007 -0.047470 5 1 0 -3.069614 2.061861 0.008866 6 1 0 -0.022638 0.329648 -1.654624 7 1 0 1.023545 2.028339 0.753341 8 1 0 -0.947615 3.404945 -0.462705 9 6 0 1.649366 -0.406605 -0.531578 10 6 0 -1.960589 0.243154 0.542184 11 8 0 1.522596 -1.591131 -0.756779 12 8 0 -1.568003 -0.164286 1.610119 13 8 0 2.767306 0.097085 0.090450 14 8 0 -2.353355 -0.604042 -0.466425 15 6 0 3.734324 -0.894121 0.542120 16 1 0 3.333003 -1.388730 1.432274 17 1 0 3.932033 -1.623385 -0.251443 18 1 0 4.614855 -0.285875 0.770570 19 6 0 -2.122579 -2.025318 -0.235955 20 1 0 -1.053570 -2.224229 -0.392341 21 1 0 -2.430147 -2.306697 0.776279 22 1 0 -2.743659 -2.498022 -1.002590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338975 0.000000 3 C 2.430346 3.021079 0.000000 4 C 1.476810 2.427573 1.338006 0.000000 5 H 2.152160 1.089245 4.055521 3.454622 0.000000 6 H 2.672626 2.990121 1.101004 2.134343 3.879668 7 H 2.199569 3.177554 2.146595 1.094739 4.160446 8 H 1.090870 2.141744 3.222507 2.206021 2.555217 9 C 3.804903 4.290331 1.472530 2.498415 5.352959 10 C 2.448520 1.491162 2.947415 2.795185 2.195918 11 O 4.689314 4.909765 2.382443 3.542210 5.917681 12 O 3.147151 2.428032 3.364137 3.143127 3.126431 13 O 4.352170 5.074098 2.379443 2.881587 6.159272 14 O 3.288793 2.346847 3.241313 3.573939 2.801065 15 C 5.740490 6.348774 3.710341 4.282177 7.437456 16 H 5.905948 6.339959 4.047543 4.519455 7.411219 17 H 6.293372 6.840653 4.030499 4.867167 7.916556 18 H 6.226337 6.986680 4.383482 4.754886 8.071128 19 C 4.534721 3.698232 3.858293 4.465976 4.202599 20 H 4.584173 4.039383 3.328691 4.167702 4.753522 21 H 4.982185 4.042212 4.520644 4.937221 4.481309 22 H 5.240254 4.350142 4.594710 5.293567 4.682074 6 7 8 9 10 6 H 0.000000 7 H 3.127034 0.000000 8 H 3.425449 2.694305 0.000000 9 C 2.144504 2.823406 4.612696 0.000000 10 C 2.930717 3.483752 3.468838 3.821900 0.000000 11 O 2.623598 3.953489 5.581146 1.212389 4.145417 12 O 3.645637 3.501113 4.173833 3.872601 1.208560 13 O 3.298963 2.685121 5.004853 1.374923 4.751672 14 O 2.777739 4.452045 4.248305 4.008116 1.374518 15 C 4.520847 3.991706 6.435230 2.395318 5.807360 16 H 4.872585 4.179822 6.700295 2.766932 5.610474 17 H 4.628464 4.775352 7.009971 2.601845 6.231918 18 H 5.269419 4.272399 6.788533 3.241032 6.600643 19 C 3.459514 5.225795 5.560549 4.115239 2.403686 20 H 3.029599 4.869428 5.630611 3.260215 2.789982 21 H 4.319225 5.542657 6.029580 4.686498 2.603272 22 H 3.978043 6.145166 6.193728 4.888205 3.242464 11 12 13 14 15 11 O 0.000000 12 O 4.146069 0.000000 13 O 2.262117 4.601370 0.000000 14 O 4.010192 2.263227 5.198351 0.000000 15 C 2.657951 5.457834 1.456577 6.177471 0.000000 16 H 2.847893 5.054775 2.080420 6.046111 1.094564 17 H 2.462071 5.987051 2.105587 6.371136 1.095745 18 H 3.687622 6.240781 2.005656 7.084302 1.094297 19 C 3.707705 2.679363 5.340610 1.458217 6.015674 20 H 2.677733 2.918537 4.496741 2.078445 5.056316 21 H 4.299590 2.455302 5.767326 2.109323 6.328579 22 H 4.368502 3.695232 6.188704 2.006731 6.850029 16 17 18 19 20 16 H 0.000000 17 H 1.802443 0.000000 18 H 1.815843 1.816505 0.000000 19 C 5.740349 6.067959 7.030773 0.000000 20 H 4.823826 5.023654 6.102509 1.098546 0.000000 21 H 5.872554 6.480777 7.329107 1.094710 1.807606 22 H 6.639647 6.774517 7.885773 1.094038 1.817627 21 22 21 H 0.000000 22 H 1.816389 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4137270 0.6144492 0.4957253 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.2552410234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000165 0.000248 -0.000113 Rot= 1.000000 0.000014 -0.000029 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.217863973424 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.45D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=8.29D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.88D-05 Max=1.42D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.64D-06 Max=2.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.74D-07 Max=5.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.29D-07 Max=9.81D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.07D-08 Max=1.91D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.37D-09 Max=2.04D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288103 -0.000248839 0.000009539 2 6 0.000063874 0.000320999 0.000449547 3 6 -0.000466734 -0.001156675 0.000256165 4 6 0.000157035 -0.000571269 -0.000381243 5 1 0.000024910 0.000068245 0.000067608 6 1 -0.000088512 -0.000155624 0.000109358 7 1 0.000062827 -0.000006775 -0.000113186 8 1 0.000050382 -0.000022449 -0.000005210 9 6 0.000245628 -0.000581020 -0.000124944 10 6 -0.000545853 0.000261858 0.000427382 11 8 0.001635619 -0.000770837 -0.000544044 12 8 -0.002016840 0.000028229 0.000831090 13 8 -0.000159789 0.000262014 -0.000042714 14 8 0.000146158 0.000749353 -0.000141141 15 6 0.000693222 0.000953029 -0.000182217 16 1 0.000102042 0.000058890 -0.000013046 17 1 0.000093348 0.000094419 -0.000015297 18 1 0.000015887 0.000131283 -0.000028259 19 6 -0.000228031 0.000472719 -0.000431894 20 1 -0.000022960 0.000025396 -0.000036972 21 1 -0.000027195 0.000022972 -0.000044018 22 1 -0.000023122 0.000064082 -0.000046504 ------------------------------------------------------------------- Cartesian Forces: Max 0.002016840 RMS 0.000469986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.005379671 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 12.66203 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942897 2.351657 -0.172457 2 6 0 -2.060112 1.660801 0.086868 3 6 0 0.625748 0.608334 -0.813017 4 6 0 0.364477 1.676057 -0.050132 5 1 0 -3.067919 2.067778 0.014559 6 1 0 -0.031292 0.315864 -1.646732 7 1 0 1.029692 2.028451 0.744804 8 1 0 -0.943302 3.403190 -0.463133 9 6 0 1.651136 -0.410600 -0.532414 10 6 0 -1.964509 0.245080 0.545071 11 8 0 1.531316 -1.595379 -0.759745 12 8 0 -1.578805 -0.164185 1.614704 13 8 0 2.766444 0.098544 0.090243 14 8 0 -2.352503 -0.600077 -0.467262 15 6 0 3.739274 -0.887359 0.540763 16 1 0 3.341595 -1.384016 1.431406 17 1 0 3.940062 -1.615623 -0.252956 18 1 0 4.616802 -0.274407 0.768225 19 6 0 -2.124268 -2.021986 -0.238958 20 1 0 -1.055579 -2.222236 -0.395360 21 1 0 -2.432603 -2.304734 0.772693 22 1 0 -2.745777 -2.492631 -1.006543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338918 0.000000 3 C 2.431077 3.021808 0.000000 4 C 1.476694 2.428505 1.338016 0.000000 5 H 2.152042 1.089281 4.056850 3.455282 0.000000 6 H 2.673754 2.988367 1.101055 2.134453 3.879458 7 H 2.199303 3.180398 2.146324 1.094813 4.162357 8 H 1.090969 2.141421 3.224213 2.205412 2.554508 9 C 3.806395 4.295064 1.472544 2.498444 5.358266 10 C 2.448715 1.491092 2.947166 2.797523 2.195720 11 O 4.695289 4.921161 2.383117 3.545047 5.930535 12 O 3.150839 2.428274 3.369075 3.151906 3.124033 13 O 4.347959 5.073097 2.378728 2.877099 6.158199 14 O 3.284301 2.346087 3.232612 3.568860 2.803823 15 C 5.737825 6.350750 3.709968 4.278962 7.439597 16 H 5.906310 6.344851 4.047558 4.519097 7.416483 17 H 6.291985 6.844891 4.030426 4.864268 7.921541 18 H 6.220237 6.985018 4.382702 4.749346 8.069002 19 C 4.530874 3.697730 3.848469 4.461505 4.204869 20 H 4.580708 4.039754 3.318648 4.163223 4.756235 21 H 4.979409 4.041605 4.511535 4.934307 4.482996 22 H 5.235762 4.349331 4.584824 5.288322 4.684416 6 7 8 9 10 6 H 0.000000 7 H 3.126993 0.000000 8 H 3.429905 2.691045 0.000000 9 C 2.144765 2.822490 4.613123 0.000000 10 C 2.923412 3.490780 3.468861 3.829331 0.000000 11 O 2.623231 3.955685 5.585464 1.212327 4.160605 12 O 3.641732 3.516907 4.177013 3.886303 1.208461 13 O 3.300249 2.677556 4.998913 1.375080 4.755025 14 O 2.760094 4.451685 4.244056 4.008649 1.374645 15 C 4.522174 3.985652 6.429863 2.395690 5.815116 16 H 4.872463 4.178666 6.698281 2.767993 5.620879 17 H 4.630865 4.769178 7.005705 2.601800 6.242037 18 H 5.271169 4.262754 6.779065 3.241202 6.605552 19 C 3.439175 5.226977 5.556750 4.115380 2.404125 20 H 3.009494 4.869976 5.626955 3.259925 2.792528 21 H 4.299703 5.546598 6.027079 4.687000 2.602398 22 H 3.958019 6.145043 6.189096 4.887994 3.242367 11 12 13 14 15 11 O 0.000000 12 O 4.166435 0.000000 13 O 2.262166 4.612397 0.000000 14 O 4.019978 2.263447 5.196393 0.000000 15 C 2.658514 5.473417 1.456492 6.181294 0.000000 16 H 2.850076 5.072665 2.080264 6.053285 1.094560 17 H 2.461565 6.004392 2.105595 6.377589 1.095753 18 H 3.687802 6.254137 2.005636 7.085457 1.094305 19 C 3.717056 2.680489 5.340795 1.458095 6.022995 20 H 2.686588 2.923987 4.497743 2.078120 5.064468 21 H 4.308620 2.453549 5.768152 2.109445 6.336783 22 H 4.377156 3.695188 6.188837 2.006801 6.857619 16 17 18 19 20 16 H 0.000000 17 H 1.802465 0.000000 18 H 1.815818 1.816493 0.000000 19 C 5.750894 6.077946 7.036368 0.000000 20 H 4.834752 5.034351 6.109327 1.098480 0.000000 21 H 5.884130 6.491355 7.335964 1.094739 1.807581 22 H 6.650468 6.785092 7.891634 1.094059 1.817533 21 22 21 H 0.000000 22 H 1.816332 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4148594 0.6129751 0.4951078 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1691938461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000160 0.000247 -0.000110 Rot= 1.000000 0.000016 -0.000031 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218048497260 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.46D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.36D-05 Max=8.27D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.88D-05 Max=1.44D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.62D-06 Max=2.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.70D-07 Max=5.06D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.28D-07 Max=1.01D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.06D-08 Max=1.89D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=2.03D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288276 -0.000242141 0.000013513 2 6 0.000072167 0.000310782 0.000434597 3 6 -0.000458936 -0.001134545 0.000270911 4 6 0.000160793 -0.000554375 -0.000372976 5 1 0.000025432 0.000066446 0.000065441 6 1 -0.000086694 -0.000152771 0.000111446 7 1 0.000062155 -0.000005894 -0.000113462 8 1 0.000049495 -0.000021688 -0.000004109 9 6 0.000239363 -0.000568379 -0.000118035 10 6 -0.000531673 0.000253633 0.000412635 11 8 0.001605988 -0.000741752 -0.000542393 12 8 -0.002009464 0.000028984 0.000808027 13 8 -0.000160705 0.000253438 -0.000037287 14 8 0.000177038 0.000726880 -0.000148322 15 6 0.000681355 0.000937550 -0.000194768 16 1 0.000101428 0.000057717 -0.000014321 17 1 0.000091032 0.000093593 -0.000017033 18 1 0.000015302 0.000128823 -0.000029514 19 6 -0.000243106 0.000455568 -0.000405524 20 1 -0.000024651 0.000021469 -0.000033532 21 1 -0.000029888 0.000024078 -0.000041445 22 1 -0.000024708 0.000062581 -0.000043847 ------------------------------------------------------------------- Cartesian Forces: Max 0.002009464 RMS 0.000462558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.005603146 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 12.83549 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940745 2.349948 -0.172370 2 6 0 -2.059604 1.663016 0.089991 3 6 0 0.622470 0.600064 -0.811024 4 6 0 0.365616 1.672165 -0.052776 5 1 0 -3.066147 2.073640 0.020159 6 1 0 -0.039956 0.302084 -1.638575 7 1 0 1.035906 2.028659 0.736148 8 1 0 -0.938996 3.401463 -0.463479 9 6 0 1.652893 -0.414567 -0.533214 10 6 0 -1.968395 0.246982 0.547894 11 8 0 1.540019 -1.599538 -0.762751 12 8 0 -1.589740 -0.164079 1.619245 13 8 0 2.765567 0.099979 0.090062 14 8 0 -2.351478 -0.596169 -0.468150 15 6 0 3.744222 -0.880602 0.539295 16 1 0 3.350271 -1.379338 1.430428 17 1 0 3.948026 -1.607807 -0.254638 18 1 0 4.618735 -0.262967 0.765734 19 6 0 -2.126090 -2.018725 -0.241821 20 1 0 -1.057753 -2.220541 -0.398133 21 1 0 -2.435327 -2.302650 0.769258 22 1 0 -2.748061 -2.487280 -1.010339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338863 0.000000 3 C 2.431793 3.022453 0.000000 4 C 1.476575 2.429436 1.338027 0.000000 5 H 2.151917 1.089319 4.058102 3.455937 0.000000 6 H 2.674869 2.986479 1.101109 2.134566 3.879129 7 H 2.199041 3.183299 2.146055 1.094886 4.164313 8 H 1.091069 2.141095 3.225958 2.204805 2.553780 9 C 3.807848 4.299694 1.472557 2.498470 5.363462 10 C 2.448941 1.491022 2.946847 2.799921 2.195505 11 O 4.701190 4.932415 2.383794 3.547862 5.943227 12 O 3.154586 2.428511 3.374018 3.160833 3.121577 13 O 4.343729 5.072017 2.378004 2.872618 6.157037 14 O 3.279826 2.345342 3.223803 3.563773 2.806613 15 C 5.735141 6.352658 3.709591 4.275762 7.441651 16 H 5.906721 6.349759 4.047596 4.518819 7.421747 17 H 6.290523 6.848991 4.030333 4.861340 7.926360 18 H 6.214112 6.983284 4.381908 4.743808 8.066785 19 C 4.527159 3.697261 3.838832 4.457242 4.207111 20 H 4.577558 4.040296 3.308994 4.159136 4.759055 21 H 4.976657 4.040926 4.502573 4.931550 4.484529 22 H 5.231382 4.348524 4.575140 5.283266 4.686693 6 7 8 9 10 6 H 0.000000 7 H 3.126955 0.000000 8 H 3.434425 2.687738 0.000000 9 C 2.145029 2.821578 4.613549 0.000000 10 C 2.915915 3.497947 3.468903 3.836686 0.000000 11 O 2.622891 3.957858 5.589731 1.212264 4.175690 12 O 3.637655 3.532984 4.180227 3.900063 1.208364 13 O 3.301514 2.670011 4.992994 1.375237 4.758320 14 O 2.742241 4.451339 4.239834 4.009014 1.374773 15 C 4.523479 3.979639 6.424498 2.396064 5.822843 16 H 4.872330 4.177649 6.696324 2.769073 5.631339 17 H 4.633246 4.762980 7.001385 2.601743 6.252067 18 H 5.272892 4.253127 6.769593 3.241369 6.610430 19 C 3.418923 5.228380 5.553086 4.115695 2.404567 20 H 2.989690 4.870903 5.623638 3.259968 2.795158 21 H 4.280199 5.550747 6.024579 4.687732 2.601471 22 H 3.938155 6.145106 6.184583 4.887963 3.242246 11 12 13 14 15 11 O 0.000000 12 O 4.186865 0.000000 13 O 2.262216 4.623508 0.000000 14 O 4.029552 2.263661 5.194263 0.000000 15 C 2.659079 5.489157 1.456405 6.184933 0.000000 16 H 2.852286 5.090797 2.080106 6.060354 1.094556 17 H 2.461046 6.021847 2.105602 6.383788 1.095761 18 H 3.687978 6.267649 2.005616 7.086421 1.094314 19 C 3.726586 2.681594 5.341102 1.457974 6.030425 20 H 2.695739 2.929481 4.498992 2.077790 5.072787 21 H 4.317962 2.451731 5.769163 2.109570 6.345229 22 H 4.386002 3.695089 6.189094 2.006875 6.865312 16 17 18 19 20 16 H 0.000000 17 H 1.802487 0.000000 18 H 1.815793 1.816481 0.000000 19 C 5.761576 6.088014 7.042054 0.000000 20 H 4.845816 5.045182 6.116306 1.098412 0.000000 21 H 5.895998 6.502182 7.343032 1.094769 1.807555 22 H 6.661421 6.795745 7.897575 1.094080 1.817440 21 22 21 H 0.000000 22 H 1.816275 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4159739 0.6115145 0.4944844 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0836119641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000155 0.000245 -0.000107 Rot= 1.000000 0.000018 -0.000032 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218230071516 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=4.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.36D-05 Max=8.26D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.87D-05 Max=1.46D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.60D-06 Max=2.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.67D-07 Max=5.09D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.27D-07 Max=1.03D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.05D-08 Max=1.88D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.33D-09 Max=2.02D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287820 -0.000236144 0.000016684 2 6 0.000079351 0.000300827 0.000420137 3 6 -0.000449633 -0.001111922 0.000284088 4 6 0.000163665 -0.000538652 -0.000364646 5 1 0.000025868 0.000064703 0.000063332 6 1 -0.000084588 -0.000149754 0.000113084 7 1 0.000061274 -0.000005244 -0.000113444 8 1 0.000048613 -0.000021017 -0.000003182 9 6 0.000234091 -0.000555558 -0.000111380 10 6 -0.000518699 0.000245769 0.000398748 11 8 0.001576807 -0.000712779 -0.000540414 12 8 -0.002001551 0.000030228 0.000785138 13 8 -0.000160057 0.000244695 -0.000031832 14 8 0.000204547 0.000704836 -0.000153595 15 6 0.000670147 0.000921479 -0.000206739 16 1 0.000100816 0.000056509 -0.000015567 17 1 0.000088775 0.000092694 -0.000018706 18 1 0.000014798 0.000126302 -0.000030680 19 6 -0.000257240 0.000439026 -0.000380384 20 1 -0.000026254 0.000017829 -0.000030194 21 1 -0.000032462 0.000025036 -0.000039058 22 1 -0.000026089 0.000061136 -0.000041391 ------------------------------------------------------------------- Cartesian Forces: Max 0.002001551 RMS 0.000455246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.005818024 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 13.00896 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938567 2.348252 -0.172260 2 6 0 -2.059036 1.665197 0.093059 3 6 0 0.619215 0.591825 -0.808909 4 6 0 0.366791 1.668325 -0.055399 5 1 0 -3.064303 2.079446 0.025668 6 1 0 -0.048599 0.288328 -1.630178 7 1 0 1.042167 2.028941 0.727390 8 1 0 -0.934699 3.399758 -0.463753 9 6 0 1.654643 -0.418502 -0.533978 10 6 0 -1.972253 0.248861 0.550655 11 8 0 1.548703 -1.603605 -0.765794 12 8 0 -1.600806 -0.163967 1.623741 13 8 0 2.764682 0.101390 0.089908 14 8 0 -2.350293 -0.592319 -0.469079 15 6 0 3.749170 -0.873857 0.537714 16 1 0 3.359031 -1.374701 1.429338 17 1 0 3.955927 -1.599942 -0.256491 18 1 0 4.620658 -0.251563 0.763101 19 6 0 -2.128045 -2.015531 -0.244546 20 1 0 -1.060088 -2.219130 -0.400662 21 1 0 -2.438319 -2.300457 0.765966 22 1 0 -2.750501 -2.481968 -1.013990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338809 0.000000 3 C 2.432497 3.023029 0.000000 4 C 1.476453 2.430367 1.338039 0.000000 5 H 2.151786 1.089360 4.059291 3.456587 0.000000 6 H 2.675977 2.984488 1.101166 2.134683 3.878711 7 H 2.198780 3.186243 2.145788 1.094958 4.166300 8 H 1.091169 2.140766 3.227734 2.204198 2.553032 9 C 3.809266 4.304229 1.472569 2.498490 5.368557 10 C 2.449195 1.490951 2.946481 2.802375 2.195274 11 O 4.707012 4.943528 2.384475 3.550649 5.955762 12 O 3.158390 2.428745 3.378980 3.169897 3.119064 13 O 4.339490 5.070873 2.377273 2.868150 6.155802 14 O 3.275367 2.344612 3.214912 3.558678 2.809433 15 C 5.732445 6.354508 3.709210 4.272583 7.443628 16 H 5.907186 6.354689 4.047662 4.518623 7.427021 17 H 6.288990 6.852963 4.030218 4.858385 7.931024 18 H 6.207972 6.981492 4.381103 4.738280 8.064492 19 C 4.523570 3.696822 3.829393 4.453177 4.209327 20 H 4.574704 4.040996 3.299727 4.155418 4.761974 21 H 4.973934 4.040182 4.493778 4.928947 4.485917 22 H 5.227106 4.347718 4.565660 5.278384 4.688908 6 7 8 9 10 6 H 0.000000 7 H 3.126920 0.000000 8 H 3.439000 2.684391 0.000000 9 C 2.145296 2.820666 4.613972 0.000000 10 C 2.908270 3.505231 3.468962 3.843980 0.000000 11 O 2.622583 3.959996 5.593939 1.212201 4.190680 12 O 3.633443 3.549310 4.183476 3.913885 1.208268 13 O 3.302755 2.662498 4.987102 1.375393 4.761574 14 O 2.724240 4.450991 4.235636 4.009231 1.374902 15 C 4.524762 3.973674 6.419139 2.396438 5.830552 16 H 4.872191 4.176766 6.694428 2.770174 5.641864 17 H 4.635602 4.756765 6.997012 2.601674 6.262018 18 H 5.274582 4.243533 6.760126 3.241531 6.615288 19 C 3.398800 5.229977 5.549548 4.116188 2.405013 20 H 2.970213 4.872175 5.620642 3.260338 2.797861 21 H 4.260760 5.555084 6.022087 4.688704 2.600499 22 H 3.918483 6.145326 6.180178 4.888108 3.242099 11 12 13 14 15 11 O 0.000000 12 O 4.207356 0.000000 13 O 2.262264 4.634711 0.000000 14 O 4.038924 2.263871 5.191980 0.000000 15 C 2.659647 5.505056 1.456315 6.188404 0.000000 16 H 2.854521 5.109174 2.079944 6.067329 1.094553 17 H 2.460515 6.039419 2.105609 6.389750 1.095769 18 H 3.688149 6.281321 2.005595 7.087209 1.094322 19 C 3.736289 2.682680 5.341535 1.457855 6.037964 20 H 2.705177 2.935010 4.500482 2.077456 5.081267 21 H 4.327613 2.449857 5.770367 2.109697 6.353920 22 H 4.395029 3.694936 6.189473 2.006955 6.873102 16 17 18 19 20 16 H 0.000000 17 H 1.802509 0.000000 18 H 1.815768 1.816469 0.000000 19 C 5.772396 6.098162 7.047831 0.000000 20 H 4.857013 5.056144 6.123442 1.098343 0.000000 21 H 5.908160 6.513257 7.350315 1.094800 1.807527 22 H 6.672502 6.806464 7.903590 1.094102 1.817347 21 22 21 H 0.000000 22 H 1.816217 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4170735 0.6100649 0.4938540 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.9983094876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000151 0.000243 -0.000105 Rot= 1.000000 0.000019 -0.000034 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218408723678 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.47D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=8.25D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.87D-05 Max=1.47D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.60D-06 Max=2.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.63D-07 Max=5.12D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.27D-07 Max=1.06D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.04D-08 Max=1.87D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=2.01D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000286784 -0.000230823 0.000019138 2 6 0.000085517 0.000291093 0.000406094 3 6 -0.000438805 -0.001088735 0.000295599 4 6 0.000165702 -0.000524056 -0.000356130 5 1 0.000026222 0.000063009 0.000061267 6 1 -0.000082200 -0.000146567 0.000114242 7 1 0.000060198 -0.000004821 -0.000113098 8 1 0.000047738 -0.000020433 -0.000002413 9 6 0.000229768 -0.000542542 -0.000105018 10 6 -0.000506844 0.000238218 0.000385645 11 8 0.001547960 -0.000683923 -0.000538085 12 8 -0.001993096 0.000031947 0.000762423 13 8 -0.000157913 0.000235824 -0.000026380 14 8 0.000228813 0.000683135 -0.000157066 15 6 0.000659553 0.000904862 -0.000218119 16 1 0.000100201 0.000055272 -0.000016783 17 1 0.000086578 0.000091728 -0.000020314 18 1 0.000014371 0.000123724 -0.000031754 19 6 -0.000270555 0.000423039 -0.000356346 20 1 -0.000027780 0.000014454 -0.000026949 21 1 -0.000034929 0.000025859 -0.000036838 22 1 -0.000027283 0.000059737 -0.000039115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001993096 RMS 0.000448011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006018222 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 13.18242 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936365 2.346563 -0.172133 2 6 0 -2.058414 1.667343 0.096071 3 6 0 0.615994 0.583625 -0.806681 4 6 0 0.367995 1.664531 -0.057999 5 1 0 -3.062392 2.085200 0.031086 6 1 0 -0.057187 0.274616 -1.621566 7 1 0 1.048453 2.029278 0.718550 8 1 0 -0.930409 3.398069 -0.463968 9 6 0 1.656394 -0.422403 -0.534706 10 6 0 -1.976091 0.250718 0.553360 11 8 0 1.557369 -1.607577 -0.768873 12 8 0 -1.612005 -0.163844 1.628192 13 8 0 2.763797 0.102774 0.089782 14 8 0 -2.348960 -0.588526 -0.470041 15 6 0 3.754123 -0.867128 0.536024 16 1 0 3.367878 -1.370109 1.428135 17 1 0 3.963767 -1.592033 -0.258513 18 1 0 4.622576 -0.240203 0.760328 19 6 0 -2.130131 -2.012404 -0.247138 20 1 0 -1.062582 -2.217990 -0.402947 21 1 0 -2.441579 -2.298163 0.762811 22 1 0 -2.753087 -2.476692 -1.017506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338756 0.000000 3 C 2.433191 3.023552 0.000000 4 C 1.476330 2.431298 1.338053 0.000000 5 H 2.151650 1.089403 4.060431 3.457232 0.000000 6 H 2.677084 2.982428 1.101226 2.134804 3.878238 7 H 2.198519 3.189216 2.145521 1.095030 4.168306 8 H 1.091269 2.140433 3.229537 2.203592 2.552265 9 C 3.810647 4.308679 1.472581 2.498503 5.373559 10 C 2.449477 1.490878 2.946089 2.804883 2.195027 11 O 4.712752 4.954505 2.385159 3.553399 5.968142 12 O 3.162247 2.428976 3.383976 3.179088 3.116499 13 O 4.335249 5.069678 2.376535 2.863702 6.154505 14 O 3.270921 2.343896 3.205966 3.553575 2.812281 15 C 5.729745 6.356312 3.708827 4.269429 7.445541 16 H 5.907708 6.359651 4.047758 4.518510 7.432313 17 H 6.287392 6.856817 4.030082 4.855409 7.935542 18 H 6.201828 6.979656 4.380286 4.732772 8.062135 19 C 4.520099 3.696414 3.820165 4.449299 4.211517 20 H 4.572128 4.041846 3.290846 4.152049 4.764984 21 H 4.971244 4.039381 4.485171 4.926498 4.487171 22 H 5.222923 4.346913 4.556391 5.273665 4.691063 6 7 8 9 10 6 H 0.000000 7 H 3.126887 0.000000 8 H 3.443619 2.681013 0.000000 9 C 2.145568 2.819749 4.614386 0.000000 10 C 2.900528 3.512610 3.469038 3.851224 0.000000 11 O 2.622313 3.962087 5.598080 1.212137 4.205579 12 O 3.629137 3.565848 4.186757 3.927775 1.208174 13 O 3.303967 2.655027 4.981241 1.375550 4.764801 14 O 2.706150 4.450625 4.231462 4.009319 1.375031 15 C 4.526021 3.967762 6.413792 2.396813 5.838256 16 H 4.872050 4.176012 6.692596 2.771294 5.652461 17 H 4.637927 4.750537 6.992589 2.601593 6.271904 18 H 5.276234 4.233987 6.750672 3.241689 6.620139 19 C 3.378847 5.231743 5.546131 4.116864 2.405461 20 H 2.951091 4.873757 5.617946 3.261031 2.800632 21 H 4.241435 5.559588 6.019608 4.689926 2.599489 22 H 3.899033 6.145678 6.175871 4.888427 3.241929 11 12 13 14 15 11 O 0.000000 12 O 4.227909 0.000000 13 O 2.262312 4.646013 0.000000 14 O 4.048107 2.264076 5.189564 0.000000 15 C 2.660216 5.521121 1.456224 6.191721 0.000000 16 H 2.856778 5.127801 2.079780 6.074223 1.094549 17 H 2.459972 6.057113 2.105614 6.395490 1.095777 18 H 3.688314 6.295159 2.005574 7.087838 1.094330 19 C 3.746164 2.683746 5.342099 1.457738 6.045614 20 H 2.714894 2.940562 4.502211 2.077119 5.089906 21 H 4.337574 2.447937 5.771776 2.109824 6.362862 22 H 4.404226 3.694733 6.189971 2.007039 6.880983 16 17 18 19 20 16 H 0.000000 17 H 1.802530 0.000000 18 H 1.815742 1.816456 0.000000 19 C 5.783354 6.108391 7.053704 0.000000 20 H 4.868340 5.067235 6.130732 1.098273 0.000000 21 H 5.920619 6.524583 7.357818 1.094831 1.807498 22 H 6.683704 6.817244 7.909676 1.094122 1.817255 21 22 21 H 0.000000 22 H 1.816160 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4181615 0.6086234 0.4932154 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.9130852873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000147 0.000241 -0.000103 Rot= 1.000000 0.000020 -0.000035 -0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218584464704 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.48D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=8.28D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.87D-05 Max=1.48D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.59D-06 Max=2.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.59D-07 Max=5.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.26D-07 Max=1.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.03D-08 Max=1.85D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.30D-09 Max=1.99D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285217 -0.000226150 0.000020962 2 6 0.000090740 0.000281538 0.000392390 3 6 -0.000426445 -0.001064919 0.000305347 4 6 0.000166953 -0.000510538 -0.000347310 5 1 0.000026501 0.000061358 0.000059233 6 1 -0.000079543 -0.000143204 0.000114891 7 1 0.000058940 -0.000004617 -0.000112395 8 1 0.000046873 -0.000019932 -0.000001789 9 6 0.000226364 -0.000529313 -0.000098982 10 6 -0.000496028 0.000230944 0.000373253 11 8 0.001519346 -0.000655188 -0.000535383 12 8 -0.001984079 0.000034121 0.000739878 13 8 -0.000154334 0.000226859 -0.000020967 14 8 0.000249946 0.000661693 -0.000158839 15 6 0.000649534 0.000887735 -0.000228890 16 1 0.000099579 0.000054007 -0.000017968 17 1 0.000084439 0.000090696 -0.000021855 18 1 0.000014016 0.000121093 -0.000032736 19 6 -0.000283171 0.000407553 -0.000333281 20 1 -0.000029239 0.000011328 -0.000023787 21 1 -0.000037298 0.000026557 -0.000034769 22 1 -0.000028311 0.000058379 -0.000037001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001984079 RMS 0.000440818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006200965 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 13.35589 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934141 2.344879 -0.171991 2 6 0 -2.057743 1.669456 0.099028 3 6 0 0.612820 0.575470 -0.804348 4 6 0 0.369226 1.660775 -0.060573 5 1 0 -3.060418 2.090903 0.036411 6 1 0 -0.065689 0.260969 -1.612771 7 1 0 1.054745 2.029646 0.709652 8 1 0 -0.926125 3.396390 -0.464133 9 6 0 1.658152 -0.426267 -0.535402 10 6 0 -1.979915 0.252555 0.556010 11 8 0 1.566018 -1.611450 -0.771988 12 8 0 -1.623338 -0.163708 1.632596 13 8 0 2.762920 0.104130 0.089685 14 8 0 -2.347492 -0.584792 -0.471028 15 6 0 3.759087 -0.860419 0.534223 16 1 0 3.376815 -1.365565 1.426817 17 1 0 3.971550 -1.584085 -0.260705 18 1 0 4.624496 -0.228893 0.757420 19 6 0 -2.132347 -2.009342 -0.249599 20 1 0 -1.065231 -2.217109 -0.404986 21 1 0 -2.445107 -2.295777 0.759787 22 1 0 -2.755807 -2.471451 -1.020897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338704 0.000000 3 C 2.433880 3.024037 0.000000 4 C 1.476204 2.432227 1.338068 0.000000 5 H 2.151509 1.089447 4.061538 3.457872 0.000000 6 H 2.678196 2.980330 1.101287 2.134930 3.877739 7 H 2.198257 3.192206 2.145255 1.095102 4.170321 8 H 1.091370 2.140096 3.231360 2.202987 2.551480 9 C 3.811994 4.313054 1.472592 2.498507 5.378477 10 C 2.449785 1.490804 2.945695 2.807440 2.194766 11 O 4.718404 4.965346 2.385845 3.556105 5.980371 12 O 3.166154 2.429203 3.389024 3.188397 3.113884 13 O 4.331016 5.068445 2.375792 2.859282 6.153160 14 O 3.266490 2.343193 3.196993 3.548465 2.815156 15 C 5.727047 6.358080 3.708443 4.266305 7.447400 16 H 5.908293 6.364653 4.047887 4.518480 7.437633 17 H 6.285733 6.860563 4.029925 4.852413 7.939924 18 H 6.195689 6.977789 4.379460 4.727292 8.059728 19 C 4.516742 3.696033 3.811160 4.445600 4.213683 20 H 4.569814 4.042833 3.282354 4.149009 4.768078 21 H 4.968593 4.038530 4.476773 4.924202 4.488300 22 H 5.218826 4.346106 4.547337 5.269094 4.693161 6 7 8 9 10 6 H 0.000000 7 H 3.126857 0.000000 8 H 3.448272 2.677612 0.000000 9 C 2.145844 2.818823 4.614788 0.000000 10 C 2.892739 3.520059 3.469130 3.858433 0.000000 11 O 2.622087 3.964118 5.602144 1.212073 4.220395 12 O 3.624779 3.582563 4.190069 3.941742 1.208080 13 O 3.305146 2.647609 4.975415 1.375706 4.768016 14 O 2.688032 4.450225 4.227309 4.009297 1.375162 15 C 4.527252 3.961908 6.408459 2.397189 5.845967 16 H 4.871914 4.175379 6.690830 2.772434 5.663142 17 H 4.640217 4.744301 6.988114 2.601502 6.281736 18 H 5.277842 4.224500 6.741236 3.241843 6.624998 19 C 3.359110 5.233654 5.542827 4.117729 2.405913 20 H 2.932354 4.875617 5.615534 3.262045 2.803462 21 H 4.222275 5.564239 6.017146 4.691409 2.598446 22 H 3.879842 6.146135 6.171651 4.888918 3.241736 11 12 13 14 15 11 O 0.000000 12 O 4.248527 0.000000 13 O 2.262360 4.657422 0.000000 14 O 4.057113 2.264275 5.187035 0.000000 15 C 2.660787 5.537358 1.456131 6.194902 0.000000 16 H 2.859055 5.146683 2.079614 6.081046 1.094545 17 H 2.459419 6.074935 2.105619 6.401025 1.095785 18 H 3.688475 6.309170 2.005552 7.088327 1.094338 19 C 3.756209 2.684792 5.342800 1.457621 6.053378 20 H 2.724883 2.946130 4.504175 2.076779 5.098703 21 H 4.347846 2.445980 5.773399 2.109953 6.372061 22 H 4.413585 3.694481 6.190587 2.007127 6.888953 16 17 18 19 20 16 H 0.000000 17 H 1.802552 0.000000 18 H 1.815716 1.816443 0.000000 19 C 5.794453 6.118703 7.059675 0.000000 20 H 4.879796 5.078455 6.138175 1.098202 0.000000 21 H 5.933381 6.536161 7.365549 1.094862 1.807469 22 H 6.695024 6.828078 7.915830 1.094143 1.817164 21 22 21 H 0.000000 22 H 1.816103 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4192408 0.6071872 0.4925676 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.8277227062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000143 0.000239 -0.000101 Rot= 1.000000 0.000022 -0.000037 -0.000017 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218757290987 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.49D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=8.30D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.86D-05 Max=1.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.58D-06 Max=2.41D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.56D-07 Max=5.18D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.26D-07 Max=1.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.02D-08 Max=1.84D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.28D-09 Max=1.98D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283165 -0.000222095 0.000022239 2 6 0.000095092 0.000272127 0.000378958 3 6 -0.000412559 -0.001040421 0.000313252 4 6 0.000167470 -0.000498039 -0.000338073 5 1 0.000026710 0.000059742 0.000057216 6 1 -0.000076633 -0.000139664 0.000115009 7 1 0.000057516 -0.000004623 -0.000111308 8 1 0.000046020 -0.000019510 -0.000001296 9 6 0.000223847 -0.000515847 -0.000093306 10 6 -0.000486172 0.000223902 0.000361504 11 8 0.001490881 -0.000626580 -0.000532291 12 8 -0.001974476 0.000036741 0.000717486 13 8 -0.000149369 0.000217834 -0.000015633 14 8 0.000268035 0.000640439 -0.000159012 15 6 0.000640043 0.000870126 -0.000239035 16 1 0.000098943 0.000052718 -0.000019119 17 1 0.000082356 0.000089602 -0.000023322 18 1 0.000013727 0.000118413 -0.000033622 19 6 -0.000295189 0.000392513 -0.000311077 20 1 -0.000030641 0.000008433 -0.000020702 21 1 -0.000039576 0.000027140 -0.000032837 22 1 -0.000029190 0.000057051 -0.000035031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974476 RMS 0.000433637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006364571 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 13.52935 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931899 2.343193 -0.171838 2 6 0 -2.057029 1.671534 0.101932 3 6 0 0.609705 0.567368 -0.801922 4 6 0 0.370478 1.657050 -0.063118 5 1 0 -3.058388 2.096557 0.041642 6 1 0 -0.074073 0.247410 -1.603824 7 1 0 1.061022 2.030022 0.700719 8 1 0 -0.921847 3.394714 -0.464260 9 6 0 1.659924 -0.430091 -0.536066 10 6 0 -1.983732 0.254372 0.558610 11 8 0 1.574651 -1.615223 -0.775138 12 8 0 -1.634808 -0.163555 1.636953 13 8 0 2.762061 0.105456 0.089616 14 8 0 -2.345903 -0.581117 -0.472031 15 6 0 3.764065 -0.853734 0.532315 16 1 0 3.385844 -1.361073 1.425385 17 1 0 3.979280 -1.576101 -0.263066 18 1 0 4.626424 -0.217638 0.754381 19 6 0 -2.134693 -2.006344 -0.251931 20 1 0 -1.068036 -2.216475 -0.406780 21 1 0 -2.448908 -2.293306 0.756887 22 1 0 -2.758656 -2.466243 -1.024172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338654 0.000000 3 C 2.434564 3.024501 0.000000 4 C 1.476076 2.433155 1.338083 0.000000 5 H 2.151361 1.089494 4.062625 3.458506 0.000000 6 H 2.679320 2.978229 1.101350 2.135060 3.877246 7 H 2.197991 3.195200 2.144988 1.095174 4.172330 8 H 1.091470 2.139757 3.233195 2.202384 2.550677 9 C 3.813307 4.317361 1.472604 2.498501 5.383322 10 C 2.450118 1.490729 2.945323 2.810045 2.194489 11 O 4.723963 4.976055 2.386534 3.558760 5.992452 12 O 3.170109 2.429426 3.394142 3.197814 3.111222 13 O 4.326796 5.067186 2.375045 2.854897 6.151780 14 O 3.262072 2.342502 3.188019 3.543350 2.818054 15 C 5.724356 6.359822 3.708059 4.263215 7.449217 16 H 5.908944 6.369702 4.048053 4.518533 7.442988 17 H 6.284017 6.864210 4.029747 4.849401 7.944182 18 H 6.189563 6.975901 4.378623 4.721846 8.057283 19 C 4.513490 3.695677 3.802394 4.442070 4.215826 20 H 4.567746 4.043947 3.274254 4.146278 4.771250 21 H 4.965982 4.037635 4.468608 4.922059 4.489314 22 H 5.214805 4.345295 4.538507 5.264661 4.695204 6 7 8 9 10 6 H 0.000000 7 H 3.126829 0.000000 8 H 3.452948 2.674197 0.000000 9 C 2.146126 2.817885 4.615174 0.000000 10 C 2.884955 3.527556 3.469237 3.865622 0.000000 11 O 2.621910 3.966079 5.606123 1.212009 4.235134 12 O 3.620417 3.599418 4.193410 3.955794 1.207988 13 O 3.306288 2.640252 4.969625 1.375862 4.771234 14 O 2.669948 4.449778 4.223177 4.009184 1.375293 15 C 4.528455 3.956115 6.403143 2.397565 5.853696 16 H 4.871791 4.174861 6.689131 2.773593 5.673915 17 H 4.642466 4.738063 6.983590 2.601400 6.291525 18 H 5.279400 4.215085 6.731826 3.241992 6.629878 19 C 3.339637 5.235683 5.539630 4.118789 2.406367 20 H 2.914037 4.877723 5.613388 3.263380 2.806344 21 H 4.203337 5.569015 6.014706 4.693165 2.597378 22 H 3.860945 6.146673 6.167510 4.889582 3.241521 11 12 13 14 15 11 O 0.000000 12 O 4.269209 0.000000 13 O 2.262406 4.668947 0.000000 14 O 4.065955 2.264470 5.184411 0.000000 15 C 2.661359 5.553774 1.456036 6.197962 0.000000 16 H 2.861349 5.165826 2.079445 6.087811 1.094541 17 H 2.458859 6.092892 2.105622 6.406371 1.095793 18 H 3.688630 6.323360 2.005530 7.088691 1.094346 19 C 3.766424 2.685821 5.343646 1.457506 6.061262 20 H 2.735139 2.951703 4.506375 2.076439 5.107658 21 H 4.358431 2.443995 5.775249 2.110081 6.381523 22 H 4.423099 3.694184 6.191322 2.007219 6.897009 16 17 18 19 20 16 H 0.000000 17 H 1.802574 0.000000 18 H 1.815690 1.816430 0.000000 19 C 5.805695 6.129102 7.065751 0.000000 20 H 4.891379 5.089806 6.145773 1.098130 0.000000 21 H 5.946451 6.547998 7.373515 1.094894 1.807437 22 H 6.706460 6.838963 7.922050 1.094164 1.817073 21 22 21 H 0.000000 22 H 1.816046 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4203141 0.6057535 0.4919091 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.7419898578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000139 0.000237 -0.000100 Rot= 1.000000 0.000023 -0.000038 -0.000017 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.218927186551 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9945 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.50D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.23D-04 Max=4.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=8.33D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.86D-05 Max=1.51D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.58D-06 Max=2.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.52D-07 Max=5.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.25D-07 Max=1.13D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.01D-08 Max=1.83D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.27D-09 Max=1.96D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280668 -0.000218625 0.000023051 2 6 0.000098634 0.000262823 0.000365729 3 6 -0.000397169 -0.001015199 0.000319245 4 6 0.000167303 -0.000486496 -0.000328313 5 1 0.000026854 0.000058157 0.000055207 6 1 -0.000073489 -0.000135950 0.000114581 7 1 0.000055940 -0.000004827 -0.000109814 8 1 0.000045180 -0.000019161 -0.000000919 9 6 0.000222191 -0.000502127 -0.000088022 10 6 -0.000477206 0.000217063 0.000350326 11 8 0.001462501 -0.000598110 -0.000528788 12 8 -0.001964243 0.000039790 0.000695234 13 8 -0.000143063 0.000208784 -0.000010417 14 8 0.000283161 0.000619299 -0.000157684 15 6 0.000631034 0.000852056 -0.000248532 16 1 0.000098287 0.000051406 -0.000020236 17 1 0.000080327 0.000088447 -0.000024713 18 1 0.000013503 0.000115683 -0.000034412 19 6 -0.000306710 0.000377866 -0.000289624 20 1 -0.000031994 0.000005754 -0.000017686 21 1 -0.000041771 0.000027620 -0.000031027 22 1 -0.000029938 0.000055747 -0.000033187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964243 RMS 0.000426441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006506815 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 13.70282 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929640 2.341502 -0.171678 2 6 0 -2.056276 1.673577 0.104781 3 6 0 0.606662 0.559325 -0.799414 4 6 0 0.371749 1.653347 -0.065628 5 1 0 -3.056303 2.102162 0.046777 6 1 0 -0.082304 0.233961 -1.594759 7 1 0 1.067263 2.030383 0.691780 8 1 0 -0.917573 3.393035 -0.464358 9 6 0 1.661717 -0.433873 -0.536701 10 6 0 -1.987549 0.256172 0.561162 11 8 0 1.583269 -1.618894 -0.778322 12 8 0 -1.646417 -0.163384 1.641262 13 8 0 2.761226 0.106753 0.089577 14 8 0 -2.344204 -0.577501 -0.473043 15 6 0 3.769063 -0.847075 0.530299 16 1 0 3.394967 -1.356637 1.423837 17 1 0 3.986960 -1.568085 -0.265595 18 1 0 4.628364 -0.206443 0.751214 19 6 0 -2.137171 -2.003408 -0.254135 20 1 0 -1.070997 -2.216079 -0.408325 21 1 0 -2.452983 -2.290759 0.754108 22 1 0 -2.761625 -2.461068 -1.027339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338604 0.000000 3 C 2.435248 3.024957 0.000000 4 C 1.475946 2.434081 1.338099 0.000000 5 H 2.151209 1.089543 4.063705 3.459134 0.000000 6 H 2.680460 2.976154 1.101413 2.135196 3.876788 7 H 2.197721 3.198183 2.144720 1.095246 4.174324 8 H 1.091572 2.139415 3.235037 2.201783 2.549858 9 C 3.814588 4.321610 1.472617 2.498482 5.388101 10 C 2.450475 1.490653 2.944996 2.812695 2.194199 11 O 4.729425 4.986634 2.387225 3.561358 6.004388 12 O 3.174109 2.429647 3.399349 3.207332 3.108514 13 O 4.322597 5.065915 2.374293 2.850551 6.150377 14 O 3.257666 2.341824 3.179073 3.538230 2.820974 15 C 5.721678 6.361550 3.707678 4.260162 7.451001 16 H 5.909664 6.374806 4.048259 4.518667 7.448387 17 H 6.282249 6.867769 4.029547 4.846376 7.948324 18 H 6.183459 6.974006 4.377777 4.716442 8.054812 19 C 4.510340 3.695346 3.793884 4.438702 4.217945 20 H 4.565909 4.045180 3.266552 4.143840 4.774491 21 H 4.963415 4.036702 4.460699 4.920066 4.490219 22 H 5.210854 4.344480 4.529910 5.260354 4.697194 6 7 8 9 10 6 H 0.000000 7 H 3.126803 0.000000 8 H 3.457633 2.670776 0.000000 9 C 2.146415 2.816931 4.615538 0.000000 10 C 2.877229 3.535077 3.469359 3.872803 0.000000 11 O 2.621788 3.967957 5.610010 1.211944 4.249804 12 O 3.616098 3.616378 4.196780 3.969941 1.207897 13 O 3.307390 2.632966 4.963874 1.376016 4.774472 14 O 2.651963 4.449268 4.219065 4.009000 1.375425 15 C 4.529628 3.950388 6.397845 2.397943 5.861458 16 H 4.871687 4.174448 6.687500 2.774772 5.684790 17 H 4.644670 4.731826 6.979016 2.601287 6.301286 18 H 5.280903 4.205754 6.722445 3.242136 6.634790 19 C 3.320477 5.237808 5.536534 4.120052 2.406823 20 H 2.896176 4.880044 5.611491 3.265036 2.809270 21 H 4.184674 5.573893 6.012292 4.695206 2.596288 22 H 3.842382 6.147267 6.163440 4.890419 3.241284 11 12 13 14 15 11 O 0.000000 12 O 4.289961 0.000000 13 O 2.262451 4.680600 0.000000 14 O 4.074646 2.264660 5.181714 0.000000 15 C 2.661933 5.570376 1.455939 6.200919 0.000000 16 H 2.863658 5.185236 2.079276 6.094530 1.094537 17 H 2.458293 6.110992 2.105624 6.411547 1.095802 18 H 3.688781 6.337738 2.005508 7.088949 1.094355 19 C 3.776811 2.686831 5.344643 1.457392 6.069270 20 H 2.745661 2.957275 4.508812 2.076098 5.116773 21 H 4.369333 2.441990 5.777338 2.110209 6.391257 22 H 4.432761 3.693843 6.192179 2.007313 6.905150 16 17 18 19 20 16 H 0.000000 17 H 1.802595 0.000000 18 H 1.815664 1.816417 0.000000 19 C 5.817084 6.139595 7.071936 0.000000 20 H 4.903090 5.101294 6.153526 1.098058 0.000000 21 H 5.959836 6.560101 7.381725 1.094926 1.807405 22 H 6.718010 6.849896 7.928337 1.094184 1.816982 21 22 21 H 0.000000 22 H 1.815990 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4213842 0.6043191 0.4912389 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.6556405317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000136 0.000235 -0.000099 Rot= 1.000000 0.000024 -0.000039 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219094125531 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.51D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=3.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=8.35D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.86D-05 Max=1.52D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.57D-06 Max=2.43D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.49D-07 Max=5.24D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.25D-07 Max=1.15D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.01D-08 Max=1.81D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.25D-09 Max=1.94D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277765 -0.000215704 0.000023474 2 6 0.000101427 0.000253596 0.000352645 3 6 -0.000380321 -0.000989233 0.000323287 4 6 0.000166508 -0.000475836 -0.000317938 5 1 0.000026936 0.000056597 0.000053193 6 1 -0.000070132 -0.000132067 0.000113598 7 1 0.000054231 -0.000005215 -0.000107897 8 1 0.000044354 -0.000018883 -0.000000647 9 6 0.000221362 -0.000488136 -0.000083155 10 6 -0.000469059 0.000210392 0.000339654 11 8 0.001434157 -0.000569792 -0.000524862 12 8 -0.001953334 0.000043257 0.000673096 13 8 -0.000135457 0.000199750 -0.000005364 14 8 0.000295394 0.000598215 -0.000154954 15 6 0.000622461 0.000833544 -0.000257359 16 1 0.000097603 0.000050072 -0.000021315 17 1 0.000078350 0.000087231 -0.000026024 18 1 0.000013337 0.000112906 -0.000035102 19 6 -0.000317822 0.000363566 -0.000268820 20 1 -0.000033305 0.000003278 -0.000014733 21 1 -0.000043887 0.000028003 -0.000029325 22 1 -0.000030567 0.000054459 -0.000031452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001953334 RMS 0.000419209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006626597 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 13.87629 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927367 2.339800 -0.171512 2 6 0 -2.055488 1.675586 0.107575 3 6 0 0.603705 0.551350 -0.796835 4 6 0 0.373034 1.649659 -0.068097 5 1 0 -3.054169 2.107722 0.051812 6 1 0 -0.090352 0.220644 -1.585612 7 1 0 1.073450 2.030707 0.682864 8 1 0 -0.913299 3.391346 -0.464435 9 6 0 1.663538 -0.437610 -0.537310 10 6 0 -1.991374 0.257954 0.563669 11 8 0 1.591873 -1.622459 -0.781539 12 8 0 -1.658168 -0.163189 1.645524 13 8 0 2.760424 0.108018 0.089566 14 8 0 -2.342409 -0.573947 -0.474055 15 6 0 3.774085 -0.840447 0.528176 16 1 0 3.404187 -1.352258 1.422173 17 1 0 3.994596 -1.560040 -0.268291 18 1 0 4.630324 -0.195314 0.747924 19 6 0 -2.139784 -2.000534 -0.256213 20 1 0 -1.074114 -2.215910 -0.409619 21 1 0 -2.457337 -2.288140 0.751445 22 1 0 -2.764710 -2.455923 -1.030405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338554 0.000000 3 C 2.435932 3.025421 0.000000 4 C 1.475815 2.435006 1.338115 0.000000 5 H 2.151051 1.089594 4.064792 3.459757 0.000000 6 H 2.681622 2.974138 1.101476 2.135337 3.876394 7 H 2.197445 3.201144 2.144450 1.095319 4.176290 8 H 1.091673 2.139070 3.236877 2.201184 2.549024 9 C 3.815836 4.325809 1.472631 2.498450 5.392823 10 C 2.450854 1.490575 2.944739 2.815386 2.193895 11 O 4.734786 4.997086 2.387919 3.563892 6.016181 12 O 3.178152 2.429865 3.404667 3.216940 3.105765 13 O 4.318427 5.064642 2.373539 2.846251 6.148962 14 O 3.253275 2.341156 3.170184 3.533108 2.823913 15 C 5.719019 6.363273 3.707299 4.257149 7.452763 16 H 5.910455 6.379973 4.048508 4.518882 7.453839 17 H 6.280433 6.871249 4.029326 4.843341 7.952360 18 H 6.177385 6.972115 4.376922 4.711086 8.052327 19 C 4.507287 3.695038 3.785646 4.435488 4.220042 20 H 4.564288 4.046520 3.259255 4.141678 4.777796 21 H 4.960896 4.035737 4.453072 4.918222 4.491024 22 H 5.206965 4.343658 4.521555 5.256166 4.699132 6 7 8 9 10 6 H 0.000000 7 H 3.126779 0.000000 8 H 3.462316 2.667359 0.000000 9 C 2.146710 2.815957 4.615875 0.000000 10 C 2.869615 3.542599 3.469494 3.879993 0.000000 11 O 2.621725 3.969743 5.613794 1.211879 4.264411 12 O 3.611872 3.633405 4.200176 3.984194 1.207807 13 O 3.308448 2.625760 4.958165 1.376170 4.777744 14 O 2.634140 4.448682 4.214972 4.008766 1.375557 15 C 4.530771 3.944728 6.392567 2.398322 5.869264 16 H 4.871611 4.174130 6.685937 2.775970 5.695778 17 H 4.646824 4.725595 6.974391 2.601164 6.311030 18 H 5.282347 4.196517 6.713099 3.242276 6.639750 19 C 3.301682 5.240004 5.533533 4.121530 2.407281 20 H 2.878809 4.882552 5.609829 3.267016 2.812234 21 H 4.166347 5.578853 6.009906 4.697548 2.595183 22 H 3.824194 6.147895 6.159432 4.891432 3.241026 11 12 13 14 15 11 O 0.000000 12 O 4.310786 0.000000 13 O 2.262496 4.692389 0.000000 14 O 4.083198 2.264845 5.178962 0.000000 15 C 2.662508 5.587175 1.455841 6.203789 0.000000 16 H 2.865979 5.204922 2.079105 6.101214 1.094534 17 H 2.457722 6.129244 2.105626 6.416569 1.095810 18 H 3.688927 6.352310 2.005485 7.089118 1.094363 19 C 3.787370 2.687824 5.345802 1.457280 6.077411 20 H 2.756447 2.962836 4.511487 2.075757 5.126051 21 H 4.380557 2.439972 5.779679 2.110336 6.401272 22 H 4.442568 3.693462 6.193160 2.007411 6.913377 16 17 18 19 20 16 H 0.000000 17 H 1.802616 0.000000 18 H 1.815638 1.816403 0.000000 19 C 5.828624 6.150188 7.078240 0.000000 20 H 4.914931 5.112922 6.161439 1.097985 0.000000 21 H 5.973543 6.572476 7.390187 1.094958 1.807372 22 H 6.729674 6.860878 7.934692 1.094205 1.816891 21 22 21 H 0.000000 22 H 1.815935 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4224537 0.6028813 0.4905555 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.5684158384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000133 0.000232 -0.000098 Rot= 1.000000 0.000025 -0.000040 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219258074804 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.51D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=3.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=8.38D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.85D-05 Max=1.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.56D-06 Max=2.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.45D-07 Max=5.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.24D-07 Max=1.17D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=2.00D-08 Max=1.80D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.24D-09 Max=1.92D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274491 -0.000213294 0.000023591 2 6 0.000103524 0.000244416 0.000339646 3 6 -0.000362084 -0.000962520 0.000325358 4 6 0.000165141 -0.000465980 -0.000306866 5 1 0.000026960 0.000055056 0.000051165 6 1 -0.000066591 -0.000128028 0.000112065 7 1 0.000052407 -0.000005768 -0.000105548 8 1 0.000043543 -0.000018668 -0.000000465 9 6 0.000221330 -0.000473859 -0.000078726 10 6 -0.000461658 0.000203861 0.000329418 11 8 0.001405816 -0.000541647 -0.000520505 12 8 -0.001941690 0.000047132 0.000651052 13 8 -0.000126597 0.000190766 -0.000000520 14 8 0.000304802 0.000577132 -0.000150925 15 6 0.000614278 0.000814606 -0.000265496 16 1 0.000096884 0.000048720 -0.000022355 17 1 0.000076422 0.000085956 -0.000027251 18 1 0.000013227 0.000110083 -0.000035688 19 6 -0.000328599 0.000349566 -0.000248579 20 1 -0.000034584 0.000000992 -0.000011840 21 1 -0.000045931 0.000028300 -0.000027720 22 1 -0.000031093 0.000053178 -0.000029812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941690 RMS 0.000411924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006722801 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 14.04975 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925079 2.338083 -0.171343 2 6 0 -2.054670 1.677558 0.110314 3 6 0 0.600846 0.543449 -0.794200 4 6 0 0.374331 1.645978 -0.070520 5 1 0 -3.051988 2.113237 0.056742 6 1 0 -0.098184 0.207481 -1.576421 7 1 0 1.079564 2.030969 0.674002 8 1 0 -0.909025 3.389641 -0.464498 9 6 0 1.665396 -0.441299 -0.537896 10 6 0 -1.995213 0.259719 0.566134 11 8 0 1.600465 -1.625917 -0.784788 12 8 0 -1.670065 -0.162969 1.649739 13 8 0 2.759664 0.109253 0.089584 14 8 0 -2.340531 -0.570454 -0.475061 15 6 0 3.779137 -0.833851 0.525950 16 1 0 3.413506 -1.347939 1.420390 17 1 0 4.002193 -1.551968 -0.271153 18 1 0 4.632308 -0.184255 0.744516 19 6 0 -2.142535 -1.997722 -0.258165 20 1 0 -1.077392 -2.215960 -0.410660 21 1 0 -2.461975 -2.285457 0.748895 22 1 0 -2.767906 -2.450810 -1.033374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338506 0.000000 3 C 2.436618 3.025907 0.000000 4 C 1.475683 2.435928 1.338131 0.000000 5 H 2.150888 1.089646 4.065898 3.460374 0.000000 6 H 2.682809 2.972211 1.101539 2.135482 3.876091 7 H 2.197162 3.204070 2.144179 1.095392 4.178217 8 H 1.091775 2.138723 3.238707 2.200586 2.548174 9 C 3.817052 4.329967 1.472646 2.498403 5.397495 10 C 2.451256 1.490495 2.944576 2.818117 2.193578 11 O 4.740041 5.007412 2.388614 3.566355 6.027833 12 O 3.182232 2.430080 3.410117 3.226629 3.102976 13 O 4.314291 5.063381 2.372783 2.842002 6.147547 14 O 3.248897 2.340500 3.161380 3.527988 2.826868 15 C 5.716383 6.365001 3.706924 4.254179 7.454513 16 H 5.911319 6.385208 4.048804 4.519175 7.459349 17 H 6.278573 6.874660 4.029084 4.840300 7.956300 18 H 6.171349 6.970239 4.376059 4.705785 8.049839 19 C 4.504324 3.694750 3.777700 4.432423 4.222115 20 H 4.562869 4.047959 3.252371 4.139778 4.781155 21 H 4.958427 4.034745 4.445753 4.916529 4.491736 22 H 5.203134 4.342828 4.513455 5.252087 4.701019 6 7 8 9 10 6 H 0.000000 7 H 3.126756 0.000000 8 H 3.466984 2.663955 0.000000 9 C 2.147013 2.814961 4.616181 0.000000 10 C 2.862165 3.550100 3.469642 3.887205 0.000000 11 O 2.621725 3.971426 5.617468 1.211814 4.278962 12 O 3.607790 3.650464 4.203596 3.998564 1.207719 13 O 3.309459 2.618640 4.952498 1.376322 4.781066 14 O 2.616543 4.448010 4.210899 4.008501 1.375688 15 C 4.531882 3.939139 6.387311 2.398701 5.877128 16 H 4.871569 4.173896 6.684441 2.777188 5.706887 17 H 4.648923 4.719377 6.969716 2.601031 6.320771 18 H 5.283727 4.187384 6.703792 3.242410 6.644770 19 C 3.283305 5.242252 5.530624 4.123231 2.407740 20 H 2.861977 4.885218 5.608387 3.269326 2.815228 21 H 4.148414 5.583873 6.007554 4.700206 2.594068 22 H 3.806419 6.148537 6.155479 4.892627 3.240748 11 12 13 14 15 11 O 0.000000 12 O 4.331687 0.000000 13 O 2.262539 4.704327 0.000000 14 O 4.091624 2.265025 5.176178 0.000000 15 C 2.663084 5.604177 1.455742 6.206589 0.000000 16 H 2.868310 5.224888 2.078933 6.107877 1.094530 17 H 2.457150 6.147655 2.105627 6.421457 1.095818 18 H 3.689070 6.367087 2.005462 7.089218 1.094371 19 C 3.798107 2.688799 5.347132 1.457169 6.085690 20 H 2.767497 2.968379 4.514405 2.075418 5.135497 21 H 4.392106 2.437949 5.782287 2.110462 6.411579 22 H 4.452517 3.693043 6.194271 2.007511 6.921692 16 17 18 19 20 16 H 0.000000 17 H 1.802637 0.000000 18 H 1.815611 1.816389 0.000000 19 C 5.840322 6.160889 7.084669 0.000000 20 H 4.926903 5.124698 6.169516 1.097912 0.000000 21 H 5.987581 6.585133 7.398914 1.094990 1.807337 22 H 6.741450 6.871910 7.941117 1.094225 1.816801 21 22 21 H 0.000000 22 H 1.815880 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4235250 0.6014369 0.4898576 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.4800466953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000130 0.000230 -0.000097 Rot= 1.000000 0.000025 -0.000041 -0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219418996972 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.52D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=3.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=8.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.85D-05 Max=1.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.55D-06 Max=2.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.41D-07 Max=5.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.24D-07 Max=1.19D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.99D-08 Max=1.78D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.22D-09 Max=1.90D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270885 -0.000211348 0.000023478 2 6 0.000104977 0.000235263 0.000326684 3 6 -0.000342559 -0.000935087 0.000325480 4 6 0.000163261 -0.000456840 -0.000295036 5 1 0.000026927 0.000053531 0.000049114 6 1 -0.000062894 -0.000123847 0.000109995 7 1 0.000050489 -0.000006465 -0.000102765 8 1 0.000042748 -0.000018512 -0.000000360 9 6 0.000222054 -0.000459292 -0.000074751 10 6 -0.000454937 0.000197444 0.000319555 11 8 0.001377463 -0.000513705 -0.000515714 12 8 -0.001929244 0.000051401 0.000629072 13 8 -0.000116528 0.000181876 0.000004068 14 8 0.000311462 0.000556009 -0.000145704 15 6 0.000606436 0.000795260 -0.000272922 16 1 0.000096122 0.000047350 -0.000023353 17 1 0.000074542 0.000084621 -0.000028389 18 1 0.000013169 0.000107214 -0.000036170 19 6 -0.000339107 0.000335824 -0.000228828 20 1 -0.000035835 -0.000001115 -0.000009003 21 1 -0.000047903 0.000028518 -0.000026201 22 1 -0.000031530 0.000051897 -0.000028251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001929244 RMS 0.000404577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006795152 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 14.22322 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922780 2.336346 -0.171172 2 6 0 -2.053825 1.679494 0.112996 3 6 0 0.598097 0.535630 -0.791519 4 6 0 0.375637 1.642298 -0.072889 5 1 0 -3.049764 2.118707 0.061563 6 1 0 -0.105771 0.194496 -1.567225 7 1 0 1.085585 2.031149 0.665228 8 1 0 -0.904747 3.387914 -0.464555 9 6 0 1.667297 -0.444936 -0.538462 10 6 0 -1.999073 0.261468 0.568558 11 8 0 1.609047 -1.629266 -0.788069 12 8 0 -1.682112 -0.162719 1.653904 13 8 0 2.758955 0.110455 0.089630 14 8 0 -2.338584 -0.567025 -0.476053 15 6 0 3.784224 -0.827292 0.523620 16 1 0 3.422927 -1.343684 1.418489 17 1 0 4.009756 -1.543873 -0.274180 18 1 0 4.634324 -0.173270 0.740995 19 6 0 -2.145426 -1.994970 -0.259990 20 1 0 -1.080832 -2.216220 -0.411443 21 1 0 -2.466903 -2.282713 0.746455 22 1 0 -2.771210 -2.445728 -1.036253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338458 0.000000 3 C 2.437309 3.026428 0.000000 4 C 1.475550 2.436847 1.338146 0.000000 5 H 2.150719 1.089701 4.067035 3.460984 0.000000 6 H 2.684025 2.970400 1.101600 2.135632 3.875904 7 H 2.196870 3.206949 2.143906 1.095467 4.180095 8 H 1.091877 2.138374 3.240521 2.199991 2.547309 9 C 3.818237 4.334092 1.472663 2.498338 5.402126 10 C 2.451678 1.490414 2.944532 2.820885 2.193248 11 O 4.745185 5.017613 2.389310 3.568741 6.039346 12 O 3.186348 2.430292 3.415720 3.236392 3.100150 13 O 4.310195 5.062143 2.372026 2.837810 6.146144 14 O 3.244537 2.339854 3.152692 3.522874 2.829835 15 C 5.713775 6.366743 3.706555 4.251255 7.456260 16 H 5.912259 6.390519 4.049150 4.519543 7.464927 17 H 6.276673 6.878010 4.028820 4.837254 7.960154 18 H 6.165357 6.968390 4.375187 4.700544 8.047360 19 C 4.501450 3.694482 3.770064 4.429502 4.224165 20 H 4.561640 4.049486 3.245911 4.138125 4.784561 21 H 4.956012 4.033731 4.438767 4.914984 4.492361 22 H 5.199355 4.341989 4.505621 5.248111 4.702857 6 7 8 9 10 6 H 0.000000 7 H 3.126734 0.000000 8 H 3.471623 2.660572 0.000000 9 C 2.147323 2.813939 4.616451 0.000000 10 C 2.854934 3.557559 3.469804 3.894453 0.000000 11 O 2.621791 3.972999 5.621024 1.211748 4.293464 12 O 3.603904 3.667518 4.207037 4.013061 1.207632 13 O 3.310421 2.611617 4.946875 1.376473 4.784455 14 O 2.599236 4.447242 4.206848 4.008227 1.375820 15 C 4.532962 3.933623 6.382077 2.399082 5.885061 16 H 4.871569 4.173735 6.683011 2.778423 5.718126 17 H 4.650963 4.713177 6.964992 2.600888 6.330520 18 H 5.285038 4.178367 6.694527 3.242539 6.649863 19 C 3.265398 5.244530 5.527801 4.125168 2.408200 20 H 2.845721 4.888018 5.607151 3.271971 2.818245 21 H 4.130935 5.588933 6.005238 4.703195 2.592946 22 H 3.789100 6.149173 6.151578 4.894007 3.240451 11 12 13 14 15 11 O 0.000000 12 O 4.352668 0.000000 13 O 2.262582 4.716425 0.000000 14 O 4.099938 2.265201 5.173382 0.000000 15 C 2.663660 5.621391 1.455642 6.209336 0.000000 16 H 2.870647 5.245142 2.078760 6.114531 1.094526 17 H 2.456579 6.166235 2.105626 6.426228 1.095827 18 H 3.689209 6.382075 2.005438 7.089266 1.094379 19 C 3.809026 2.689757 5.348646 1.457059 6.094118 20 H 2.778814 2.973896 4.517572 2.075080 5.145117 21 H 4.403990 2.435926 5.785177 2.110586 6.422188 22 H 4.462606 3.692588 6.195516 2.007614 6.930097 16 17 18 19 20 16 H 0.000000 17 H 1.802657 0.000000 18 H 1.815585 1.816375 0.000000 19 C 5.852181 6.171707 7.091232 0.000000 20 H 4.939009 5.136631 6.177763 1.097839 0.000000 21 H 6.001958 6.598083 7.407915 1.095022 1.807302 22 H 6.753338 6.882993 7.947616 1.094245 1.816711 21 22 21 H 0.000000 22 H 1.815826 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4246004 0.5999831 0.4891439 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.3902573992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000127 0.000227 -0.000096 Rot= 1.000000 0.000026 -0.000042 -0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219576853346 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.53D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.22D-04 Max=3.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=8.42D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.85D-05 Max=1.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.55D-06 Max=2.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.37D-07 Max=5.32D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.23D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.98D-08 Max=1.76D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.21D-09 Max=1.87D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266978 -0.000209816 0.000023213 2 6 0.000105834 0.000226120 0.000313715 3 6 -0.000321875 -0.000906979 0.000323708 4 6 0.000160933 -0.000448322 -0.000282407 5 1 0.000026841 0.000052017 0.000047034 6 1 -0.000059075 -0.000119544 0.000107415 7 1 0.000048497 -0.000007283 -0.000099558 8 1 0.000041968 -0.000018409 -0.000000319 9 6 0.000223489 -0.000444436 -0.000071239 10 6 -0.000448823 0.000191124 0.000310001 11 8 0.001349102 -0.000486003 -0.000510491 12 8 -0.001915924 0.000056048 0.000607133 13 8 -0.000105313 0.000173119 0.000008349 14 8 0.000315459 0.000534812 -0.000139410 15 6 0.000598885 0.000775525 -0.000279619 16 1 0.000095310 0.000045964 -0.000024305 17 1 0.000072707 0.000083229 -0.000029437 18 1 0.000013162 0.000104303 -0.000036544 19 6 -0.000349397 0.000322309 -0.000209502 20 1 -0.000037063 -0.000003054 -0.000006222 21 1 -0.000049806 0.000028665 -0.000024758 22 1 -0.000031889 0.000050611 -0.000026758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001915924 RMS 0.000397163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006844210 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 14.39669 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920469 2.334585 -0.170999 2 6 0 -2.052958 1.681393 0.115619 3 6 0 0.595473 0.527901 -0.788808 4 6 0 0.376949 1.638612 -0.075195 5 1 0 -3.047501 2.124134 0.066266 6 1 0 -0.113083 0.181709 -1.558061 7 1 0 1.091498 2.031224 0.656576 8 1 0 -0.900462 3.386160 -0.464610 9 6 0 1.669250 -0.448519 -0.539011 10 6 0 -2.002960 0.263202 0.570943 11 8 0 1.617619 -1.632503 -0.791381 12 8 0 -1.694312 -0.162436 1.658020 13 8 0 2.758306 0.111627 0.089703 14 8 0 -2.336580 -0.563663 -0.477024 15 6 0 3.789351 -0.820772 0.521188 16 1 0 3.432448 -1.339495 1.416468 17 1 0 4.017289 -1.535758 -0.277369 18 1 0 4.636376 -0.162366 0.737367 19 6 0 -2.148465 -1.992279 -0.261686 20 1 0 -1.084439 -2.216682 -0.411963 21 1 0 -2.472127 -2.279914 0.744123 22 1 0 -2.774619 -2.440678 -1.039043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338410 0.000000 3 C 2.438006 3.026998 0.000000 4 C 1.475415 2.437763 1.338160 0.000000 5 H 2.150546 1.089757 4.068214 3.461589 0.000000 6 H 2.685272 2.968732 1.101659 2.135787 3.875855 7 H 2.196570 3.209770 2.143631 1.095543 4.181914 8 H 1.091979 2.138024 3.242309 2.199397 2.546431 9 C 3.819391 4.338191 1.472682 2.498256 5.406722 10 C 2.452120 1.490331 2.944629 2.823688 2.192905 11 O 4.750216 5.027692 2.390007 3.571046 6.050721 12 O 3.190495 2.430501 3.421498 3.246218 3.097290 13 O 4.306147 5.060939 2.371269 2.833679 6.144765 14 O 3.240194 2.339218 3.144147 3.517772 2.832812 15 C 5.711200 6.368508 3.706193 4.248379 7.458013 16 H 5.913274 6.395909 4.049548 4.519984 7.470576 17 H 6.274737 6.881309 4.028534 4.834209 7.963928 18 H 6.159417 6.966578 4.374309 4.695370 8.044900 19 C 4.498661 3.694232 3.762760 4.426721 4.226190 20 H 4.560590 4.051094 3.239885 4.136709 4.788006 21 H 4.953654 4.032700 4.432141 4.913589 4.492903 22 H 5.195624 4.341141 4.498067 5.244234 4.704645 6 7 8 9 10 6 H 0.000000 7 H 3.126713 0.000000 8 H 3.476220 2.657220 0.000000 9 C 2.147641 2.812890 4.616678 0.000000 10 C 2.847970 3.564955 3.469977 3.901752 0.000000 11 O 2.621926 3.974453 5.624454 1.211682 4.307925 12 O 3.600264 3.684531 4.210498 4.027697 1.207547 13 O 3.311332 2.604698 4.941298 1.376622 4.787925 14 O 2.582278 4.446370 4.202819 4.007964 1.375951 15 C 4.534009 3.928183 6.376866 2.399462 5.893075 16 H 4.871620 4.173635 6.681645 2.779677 5.729504 17 H 4.652940 4.707002 6.960217 2.600737 6.340291 18 H 5.286279 4.169475 6.685310 3.242663 6.655042 19 C 3.248013 5.246822 5.525061 4.127354 2.408659 20 H 2.830080 4.890929 5.606109 3.274958 2.821278 21 H 4.113967 5.594014 6.002962 4.706532 2.591823 22 H 3.772277 6.149788 6.147722 4.895580 3.240136 11 12 13 14 15 11 O 0.000000 12 O 4.373734 0.000000 13 O 2.262623 4.728693 0.000000 14 O 4.108154 2.265371 5.170596 0.000000 15 C 2.664238 5.638825 1.455541 6.212050 0.000000 16 H 2.872988 5.265689 2.078587 6.121186 1.094522 17 H 2.456010 6.184993 2.105625 6.430901 1.095835 18 H 3.689345 6.397282 2.005414 7.089281 1.094388 19 C 3.820131 2.690698 5.350355 1.456950 6.102702 20 H 2.790402 2.979380 4.520994 2.074744 5.154916 21 H 4.416213 2.433910 5.788365 2.110708 6.433110 22 H 4.472834 3.692100 6.196902 2.007718 6.938596 16 17 18 19 20 16 H 0.000000 17 H 1.802676 0.000000 18 H 1.815558 1.816360 0.000000 19 C 5.864207 6.182652 7.097940 0.000000 20 H 4.951252 5.148729 6.186187 1.097766 0.000000 21 H 6.016681 6.611334 7.417201 1.095054 1.807266 22 H 6.765340 6.894132 7.954194 1.094265 1.816621 21 22 21 H 0.000000 22 H 1.815772 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4256823 0.5985170 0.4884128 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2987698891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000124 0.000224 -0.000096 Rot= 1.000000 0.000026 -0.000043 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219731607077 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.54D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=3.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=8.44D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=1.57D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.54D-06 Max=2.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.34D-07 Max=5.34D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.23D-07 Max=1.24D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.97D-08 Max=1.75D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=1.86D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262807 -0.000208643 0.000022865 2 6 0.000106144 0.000216982 0.000300707 3 6 -0.000300189 -0.000878278 0.000320148 4 6 0.000158228 -0.000440327 -0.000268968 5 1 0.000026704 0.000050511 0.000044919 6 1 -0.000055170 -0.000115144 0.000104364 7 1 0.000046449 -0.000008196 -0.000095944 8 1 0.000041202 -0.000018351 -0.000000329 9 6 0.000225564 -0.000429308 -0.000068187 10 6 -0.000443242 0.000184872 0.000300715 11 8 0.001320748 -0.000458584 -0.000504851 12 8 -0.001901657 0.000061061 0.000585196 13 8 -0.000093016 0.000164543 0.000012274 14 8 0.000316893 0.000513521 -0.000132172 15 6 0.000591578 0.000755431 -0.000285575 16 1 0.000094439 0.000044563 -0.000025209 17 1 0.000070916 0.000081779 -0.000030390 18 1 0.000013200 0.000101352 -0.000036809 19 6 -0.000359505 0.000308987 -0.000190557 20 1 -0.000038273 -0.000004834 -0.000003496 21 1 -0.000051638 0.000028750 -0.000023383 22 1 -0.000032180 0.000049314 -0.000025320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901657 RMS 0.000389684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006871731 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 14.57015 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918149 2.332795 -0.170826 2 6 0 -2.052072 1.683252 0.118180 3 6 0 0.592984 0.520271 -0.786077 4 6 0 0.378266 1.634912 -0.077430 5 1 0 -3.045200 2.129517 0.070845 6 1 0 -0.120096 0.169142 -1.548967 7 1 0 1.097286 2.031175 0.648082 8 1 0 -0.896169 3.384372 -0.464670 9 6 0 1.671263 -0.452043 -0.539548 10 6 0 -2.006881 0.264920 0.573289 11 8 0 1.626184 -1.635626 -0.794723 12 8 0 -1.706666 -0.162116 1.662086 13 8 0 2.757726 0.112766 0.089802 14 8 0 -2.334534 -0.560369 -0.477968 15 6 0 3.794521 -0.814294 0.518657 16 1 0 3.442072 -1.335374 1.414327 17 1 0 4.024798 -1.527627 -0.280719 18 1 0 4.638471 -0.151546 0.733637 19 6 0 -2.151654 -1.989650 -0.263253 20 1 0 -1.088219 -2.217341 -0.412216 21 1 0 -2.477654 -2.277063 0.741899 22 1 0 -2.778133 -2.435663 -1.041748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338362 0.000000 3 C 2.438709 3.027628 0.000000 4 C 1.475281 2.438676 1.338174 0.000000 5 H 2.150367 1.089815 4.069444 3.462187 0.000000 6 H 2.686551 2.967228 1.101715 2.135946 3.875964 7 H 2.196261 3.212523 2.143353 1.095620 4.183666 8 H 1.092082 2.137671 3.244064 2.198806 2.545540 9 C 3.820515 4.342271 1.472704 2.498155 5.411290 10 C 2.452581 1.490246 2.944890 2.826524 2.192551 11 O 4.755128 5.037650 2.390704 3.573266 6.061958 12 O 3.194669 2.430707 3.427469 3.256097 3.094399 13 O 4.302152 5.059782 2.370513 2.829616 6.143419 14 O 3.235874 2.338592 3.135774 3.512687 2.835794 15 C 5.708661 6.370304 3.705838 4.245555 7.459782 16 H 5.914364 6.401385 4.050000 4.520493 7.476304 17 H 6.272771 6.884564 4.028228 4.831168 7.967633 18 H 6.153538 6.964815 4.373424 4.690268 8.042472 19 C 4.495954 3.693997 3.755807 4.424079 4.228188 20 H 4.559707 4.052772 3.234306 4.135518 4.791482 21 H 4.951355 4.031655 4.425902 4.912344 4.493369 22 H 5.191940 4.340283 4.490807 5.240453 4.706384 6 7 8 9 10 6 H 0.000000 7 H 3.126693 0.000000 8 H 3.480761 2.653907 0.000000 9 C 2.147967 2.811812 4.616860 0.000000 10 C 2.841321 3.572268 3.470162 3.909116 0.000000 11 O 2.622130 3.975783 5.627751 1.211616 4.322348 12 O 3.596916 3.701469 4.213974 4.042481 1.207463 13 O 3.312190 2.597890 4.935767 1.376769 4.791492 14 O 2.565729 4.445388 4.198816 4.007734 1.376081 15 C 4.535024 3.922821 6.371680 2.399844 5.901183 16 H 4.871727 4.173585 6.680342 2.780947 5.741026 17 H 4.654850 4.700859 6.955393 2.600577 6.350095 18 H 5.287446 4.160720 6.676144 3.242781 6.660320 19 C 3.231203 5.249112 5.522402 4.129802 2.409117 20 H 2.815096 4.893930 5.605250 3.278296 2.824319 21 H 4.097569 5.599099 6.000729 4.710235 2.590701 22 H 3.755988 6.150369 6.143909 4.897354 3.239803 11 12 13 14 15 11 O 0.000000 12 O 4.394887 0.000000 13 O 2.262664 4.741144 0.000000 14 O 4.116285 2.265536 5.167842 0.000000 15 C 2.664815 5.656486 1.455439 6.214745 0.000000 16 H 2.875327 5.286533 2.078415 6.127854 1.094518 17 H 2.455446 6.203934 2.105623 6.435496 1.095843 18 H 3.689478 6.412714 2.005390 7.089283 1.094396 19 C 3.831430 2.691621 5.352272 1.456843 6.111452 20 H 2.802265 2.984821 4.524678 2.074411 5.164902 21 H 4.428785 2.431906 5.791867 2.110828 6.444355 22 H 4.483201 3.691582 6.198438 2.007824 6.947193 16 17 18 19 20 16 H 0.000000 17 H 1.802695 0.000000 18 H 1.815532 1.816345 0.000000 19 C 5.876405 6.193734 7.104803 0.000000 20 H 4.963634 5.161002 6.194793 1.097692 0.000000 21 H 6.031757 6.624899 7.426785 1.095086 1.807230 22 H 6.777455 6.905330 7.960855 1.094284 1.816532 21 22 21 H 0.000000 22 H 1.815720 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4267727 0.5970358 0.4876632 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2053087623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000122 0.000221 -0.000095 Rot= 1.000000 0.000027 -0.000044 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219883226171 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.54D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=3.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=8.46D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=1.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.53D-06 Max=2.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.30D-07 Max=5.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.22D-07 Max=1.26D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.96D-08 Max=1.73D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=1.84D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258406 -0.000207769 0.000022509 2 6 0.000105947 0.000207834 0.000287640 3 6 -0.000277697 -0.000849076 0.000314926 4 6 0.000155206 -0.000432754 -0.000254721 5 1 0.000026516 0.000049009 0.000042765 6 1 -0.000051220 -0.000110673 0.000100894 7 1 0.000044374 -0.000009179 -0.000091959 8 1 0.000040450 -0.000018333 -0.000000375 9 6 0.000228228 -0.000413923 -0.000065581 10 6 -0.000438128 0.000178698 0.000291598 11 8 0.001292431 -0.000431512 -0.000498811 12 8 -0.001886361 0.000066403 0.000563268 13 8 -0.000079728 0.000156182 0.000015796 14 8 0.000315892 0.000492129 -0.000124112 15 6 0.000584467 0.000735009 -0.000290780 16 1 0.000093506 0.000043150 -0.000026062 17 1 0.000069168 0.000080274 -0.000031246 18 1 0.000013281 0.000098366 -0.000036964 19 6 -0.000369456 0.000295849 -0.000171964 20 1 -0.000039468 -0.000006465 -0.000000826 21 1 -0.000053399 0.000028779 -0.000022071 22 1 -0.000032414 0.000048000 -0.000023927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886361 RMS 0.000382147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006878457 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 14.74362 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915819 2.330973 -0.170651 2 6 0 -2.051171 1.685071 0.120678 3 6 0 0.590643 0.512746 -0.783339 4 6 0 0.379585 1.631194 -0.079585 5 1 0 -3.042867 2.134855 0.075290 6 1 0 -0.126784 0.156813 -1.539980 7 1 0 1.102934 2.030985 0.639781 8 1 0 -0.891863 3.382546 -0.464737 9 6 0 1.673342 -0.455505 -0.540076 10 6 0 -2.010841 0.266623 0.575598 11 8 0 1.634743 -1.638633 -0.798094 12 8 0 -1.719178 -0.161756 1.666099 13 8 0 2.757224 0.113875 0.089924 14 8 0 -2.332459 -0.557147 -0.478878 15 6 0 3.799741 -0.807862 0.516028 16 1 0 3.451798 -1.331325 1.412065 17 1 0 4.032288 -1.519483 -0.284226 18 1 0 4.640615 -0.140818 0.729813 19 6 0 -2.155001 -1.987081 -0.264689 20 1 0 -1.092175 -2.218189 -0.412197 21 1 0 -2.483490 -2.274164 0.739781 22 1 0 -2.781751 -2.430684 -1.044370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338315 0.000000 3 C 2.439418 3.028328 0.000000 4 C 1.475146 2.439587 1.338186 0.000000 5 H 2.150182 1.089874 4.070733 3.462779 0.000000 6 H 2.687863 2.965910 1.101768 2.136109 3.876246 7 H 2.195941 3.215199 2.143073 1.095698 4.185344 8 H 1.092184 2.137317 3.245779 2.198217 2.544637 9 C 3.821608 4.346339 1.472728 2.498034 5.415835 10 C 2.453060 1.490159 2.945336 2.829392 2.192185 11 O 4.759918 5.047486 2.391400 3.575394 6.073059 12 O 3.198864 2.430908 3.433653 3.266021 3.091479 13 O 4.298217 5.058682 2.369760 2.825625 6.142119 14 O 3.231580 2.337976 3.127601 3.507628 2.838777 15 C 5.706164 6.372141 3.705492 4.242783 7.461575 16 H 5.915530 6.406949 4.050507 4.521065 7.482114 17 H 6.270779 6.887785 4.027901 4.828134 7.971276 18 H 6.147726 6.963111 4.372534 4.685246 8.040085 19 C 4.493329 3.693778 3.749226 4.421573 4.230159 20 H 4.558983 4.054512 3.229184 4.134545 4.794980 21 H 4.949118 4.030600 4.420074 4.911251 4.493762 22 H 5.188301 4.339415 4.483855 5.236765 4.708074 6 7 8 9 10 6 H 0.000000 7 H 3.126673 0.000000 8 H 3.485233 2.650641 0.000000 9 C 2.148301 2.810705 4.616990 0.000000 10 C 2.835031 3.579482 3.470358 3.916555 0.000000 11 O 2.622403 3.976984 5.630906 1.211550 4.336740 12 O 3.593905 3.718300 4.217462 4.057424 1.207382 13 O 3.312994 2.591202 4.930284 1.376915 4.795171 14 O 2.549643 4.444294 4.194842 4.007558 1.376210 15 C 4.536007 3.917541 6.366519 2.400225 5.909393 16 H 4.871896 4.173573 6.679099 2.782233 5.752699 17 H 4.656690 4.694755 6.950521 2.600410 6.359943 18 H 5.288538 4.152110 6.667035 3.242893 6.665708 19 C 3.215014 5.251387 5.519822 4.132526 2.409574 20 H 2.800806 4.897004 5.604562 3.281996 2.827362 21 H 4.081792 5.604173 5.998543 4.714320 2.589586 22 H 3.740271 6.150905 6.140138 4.899337 3.239453 11 12 13 14 15 11 O 0.000000 12 O 4.416130 0.000000 13 O 2.262703 4.753786 0.000000 14 O 4.124343 2.265696 5.165141 0.000000 15 C 2.665391 5.674379 1.455336 6.217441 0.000000 16 H 2.877660 5.307675 2.078243 6.134545 1.094514 17 H 2.454888 6.223066 2.105619 6.440030 1.095851 18 H 3.689609 6.428377 2.005365 7.089290 1.094405 19 C 3.842928 2.692527 5.354412 1.456737 6.120377 20 H 2.814407 2.990212 4.528634 2.074081 5.175081 21 H 4.441712 2.429920 5.795700 2.110946 6.455935 22 H 4.493709 3.691035 6.200133 2.007930 6.955891 16 17 18 19 20 16 H 0.000000 17 H 1.802714 0.000000 18 H 1.815506 1.816330 0.000000 19 C 5.888778 6.204963 7.111829 0.000000 20 H 4.976158 5.173460 6.203591 1.097619 0.000000 21 H 6.047194 6.638787 7.436675 1.095118 1.807192 22 H 6.789683 6.916591 7.967605 1.094304 1.816442 21 22 21 H 0.000000 22 H 1.815669 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4278737 0.5955370 0.4868935 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.1096076744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000120 0.000218 -0.000095 Rot= 1.000000 0.000027 -0.000044 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220031686189 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.55D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.90D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.21D-04 Max=3.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=8.48D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.84D-05 Max=1.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.52D-06 Max=2.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.26D-07 Max=5.39D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.21D-07 Max=1.28D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.95D-08 Max=1.72D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.16D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253808 -0.000207127 0.000022207 2 6 0.000105293 0.000198679 0.000274504 3 6 -0.000254616 -0.000819492 0.000308235 4 6 0.000151946 -0.000425505 -0.000239715 5 1 0.000026283 0.000047512 0.000040573 6 1 -0.000047262 -0.000106162 0.000097064 7 1 0.000042290 -0.000010203 -0.000087638 8 1 0.000039711 -0.000018344 -0.000000444 9 6 0.000231399 -0.000398337 -0.000063400 10 6 -0.000433410 0.000172593 0.000282602 11 8 0.001264189 -0.000404835 -0.000492397 12 8 -0.001869963 0.000072050 0.000541333 13 8 -0.000065550 0.000148084 0.000018872 14 8 0.000312603 0.000470643 -0.000115374 15 6 0.000577504 0.000714301 -0.000295236 16 1 0.000092502 0.000041727 -0.000026861 17 1 0.000067459 0.000078718 -0.000032005 18 1 0.000013401 0.000095351 -0.000037012 19 6 -0.000379255 0.000282880 -0.000153709 20 1 -0.000040651 -0.000007957 0.000001786 21 1 -0.000055086 0.000028759 -0.000020815 22 1 -0.000032598 0.000046667 -0.000022571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001869963 RMS 0.000374564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006868152 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 14.91708 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913480 2.329115 -0.170474 2 6 0 -2.050257 1.686849 0.123109 3 6 0 0.588458 0.505334 -0.780607 4 6 0 0.380907 1.627454 -0.081650 5 1 0 -3.040502 2.140147 0.079593 6 1 0 -0.133127 0.144740 -1.531133 7 1 0 1.108431 2.030639 0.631708 8 1 0 -0.887544 3.380677 -0.464814 9 6 0 1.675496 -0.458902 -0.540598 10 6 0 -2.014847 0.268310 0.577867 11 8 0 1.643298 -1.641522 -0.801493 12 8 0 -1.731846 -0.161351 1.670058 13 8 0 2.756810 0.114953 0.090068 14 8 0 -2.330369 -0.553999 -0.479750 15 6 0 3.805012 -0.801479 0.513304 16 1 0 3.461622 -1.327351 1.409682 17 1 0 4.039761 -1.511331 -0.287889 18 1 0 4.642812 -0.130186 0.725901 19 6 0 -2.158510 -1.984576 -0.265990 20 1 0 -1.096315 -2.219222 -0.411901 21 1 0 -2.489642 -2.271221 0.737771 22 1 0 -2.785473 -2.425744 -1.046908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338267 0.000000 3 C 2.440134 3.029108 0.000000 4 C 1.475010 2.440494 1.338197 0.000000 5 H 2.149992 1.089936 4.072089 3.463365 0.000000 6 H 2.689207 2.964794 1.101818 2.136275 3.876714 7 H 2.195611 3.217790 2.142792 1.095778 4.186941 8 H 1.092287 2.136962 3.247446 2.197629 2.543722 9 C 3.822672 4.350400 1.472754 2.497894 5.420362 10 C 2.453556 1.490070 2.945985 2.832290 2.191807 11 O 4.764583 5.057201 2.392094 3.577430 6.084021 12 O 3.203077 2.431106 3.440064 3.275978 3.088535 13 O 4.294347 5.057651 2.369012 2.821712 6.140875 14 O 3.227317 2.337371 3.119656 3.502605 2.841756 15 C 5.703713 6.374025 3.705156 4.240068 7.463400 16 H 5.916769 6.412603 4.051071 4.521698 7.488011 17 H 6.268764 6.890979 4.027555 4.825113 7.974864 18 H 6.141990 6.961476 4.371641 4.680307 8.037752 19 C 4.490785 3.693572 3.743036 4.419206 4.232100 20 H 4.558408 4.056307 3.224533 4.133783 4.798492 21 H 4.946947 4.029539 4.414684 4.910313 4.494086 22 H 5.184706 4.338537 4.477226 5.233173 4.709714 6 7 8 9 10 6 H 0.000000 7 H 3.126653 0.000000 8 H 3.489623 2.647429 0.000000 9 C 2.148641 2.809568 4.617064 0.000000 10 C 2.829138 3.586581 3.470565 3.924083 0.000000 11 O 2.622745 3.978053 5.633915 1.211484 4.351105 12 O 3.591270 3.734992 4.220958 4.072532 1.207302 13 O 3.313746 2.584642 4.924851 1.377058 4.798976 14 O 2.534071 4.443089 4.190900 4.007455 1.376337 15 C 4.536959 3.912347 6.361386 2.400606 5.917717 16 H 4.872132 4.173589 6.677912 2.783531 5.764526 17 H 4.658457 4.688699 6.945602 2.600235 6.369845 18 H 5.289554 4.143656 6.657988 3.242999 6.671217 19 C 3.199492 5.253638 5.517320 4.135540 2.410027 20 H 2.787244 4.900137 5.604039 3.286065 2.830399 21 H 4.066689 5.609223 5.996406 4.718803 2.588478 22 H 3.725158 6.151389 6.136408 4.901537 3.239088 11 12 13 14 15 11 O 0.000000 12 O 4.437462 0.000000 13 O 2.262740 4.766629 0.000000 14 O 4.132342 2.265850 5.162516 0.000000 15 C 2.665966 5.692508 1.455234 6.220153 0.000000 16 H 2.879983 5.329115 2.078073 6.141269 1.094510 17 H 2.454338 6.242392 2.105615 6.444521 1.095859 18 H 3.689737 6.444275 2.005339 7.089321 1.094413 19 C 3.854633 2.693414 5.356787 1.456632 6.129487 20 H 2.826836 2.995545 4.532871 2.073754 5.185461 21 H 4.455003 2.427955 5.799880 2.111060 6.467859 22 H 4.504358 3.690462 6.201996 2.008038 6.964696 16 17 18 19 20 16 H 0.000000 17 H 1.802731 0.000000 18 H 1.815481 1.816315 0.000000 19 C 5.901331 6.216350 7.119031 0.000000 20 H 4.988827 5.186113 6.212588 1.097546 0.000000 21 H 6.062995 6.653008 7.446884 1.095149 1.807155 22 H 6.802022 6.927920 7.974451 1.094323 1.816353 21 22 21 H 0.000000 22 H 1.815619 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4289871 0.5940182 0.4861024 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.0114153156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000117 0.000214 -0.000095 Rot= 1.000000 0.000027 -0.000045 -0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220176972583 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=3.92D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=8.50D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=1.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.51D-06 Max=2.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.22D-07 Max=5.42D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.21D-07 Max=1.29D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.95D-08 Max=1.70D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.15D-09 Max=1.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249050 -0.000206654 0.000022022 2 6 0.000104226 0.000189538 0.000261297 3 6 -0.000231168 -0.000789685 0.000300278 4 6 0.000148513 -0.000418473 -0.000224010 5 1 0.000026003 0.000046016 0.000038345 6 1 -0.000043335 -0.000101640 0.000092947 7 1 0.000040217 -0.000011241 -0.000083039 8 1 0.000038984 -0.000018378 -0.000000524 9 6 0.000234975 -0.000382569 -0.000061613 10 6 -0.000429002 0.000166541 0.000273713 11 8 0.001236071 -0.000378643 -0.000485643 12 8 -0.001852405 0.000077974 0.000519364 13 8 -0.000050601 0.000140282 0.000021465 14 8 0.000307198 0.000449083 -0.000106114 15 6 0.000570648 0.000693363 -0.000298948 16 1 0.000091426 0.000040296 -0.000027603 17 1 0.000065791 0.000077112 -0.000032664 18 1 0.000013557 0.000092313 -0.000036951 19 6 -0.000388893 0.000270070 -0.000135795 20 1 -0.000041819 -0.000009317 0.000004334 21 1 -0.000056697 0.000028700 -0.000019614 22 1 -0.000032740 0.000045314 -0.000021247 ------------------------------------------------------------------- Cartesian Forces: Max 0.001852405 RMS 0.000366954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 12 Maximum DWI gradient std dev = 0.006845503 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 15.09055 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911134 2.327218 -0.170293 2 6 0 -2.049333 1.688583 0.125469 3 6 0 0.586440 0.498042 -0.777889 4 6 0 0.382229 1.623688 -0.083615 5 1 0 -3.038111 2.145391 0.083742 6 1 0 -0.139110 0.132938 -1.522456 7 1 0 1.113766 2.030124 0.623894 8 1 0 -0.883210 3.378762 -0.464901 9 6 0 1.677729 -0.462228 -0.541118 10 6 0 -2.018901 0.269983 0.580098 11 8 0 1.651849 -1.644291 -0.804920 12 8 0 -1.744672 -0.160897 1.673960 13 8 0 2.756491 0.116002 0.090231 14 8 0 -2.328277 -0.550931 -0.480578 15 6 0 3.810339 -0.795149 0.510487 16 1 0 3.471543 -1.323454 1.407178 17 1 0 4.047222 -1.503175 -0.291703 18 1 0 4.645069 -0.119659 0.721910 19 6 0 -2.162188 -1.982134 -0.267155 20 1 0 -1.100644 -2.220433 -0.411322 21 1 0 -2.496117 -2.268235 0.735868 22 1 0 -2.789299 -2.420848 -1.049362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338219 0.000000 3 C 2.440857 3.029974 0.000000 4 C 1.474875 2.441398 1.338206 0.000000 5 H 2.149797 1.089998 4.073516 3.463944 0.000000 6 H 2.690582 2.963890 1.101864 2.136444 3.877377 7 H 2.195272 3.220291 2.142509 1.095859 4.188453 8 H 1.092391 2.136607 3.249058 2.197044 2.542796 9 C 3.823707 4.354460 1.472784 2.497734 5.424876 10 C 2.454069 1.489980 2.946853 2.835218 2.191419 11 O 4.769121 5.066795 2.392785 3.579371 6.094844 12 O 3.207300 2.431299 3.446715 3.285958 3.085570 13 O 4.290550 5.056698 2.368271 2.817882 6.139696 14 O 3.223090 2.336776 3.111963 3.497626 2.844727 15 C 5.701311 6.375964 3.704832 4.237412 7.465263 16 H 5.918081 6.418350 4.051689 4.522385 7.493995 17 H 6.266734 6.894153 4.027191 4.822110 7.978405 18 H 6.136336 6.959921 4.370746 4.675460 8.035481 19 C 4.488322 3.693379 3.737256 4.416978 4.234009 20 H 4.557976 4.058147 3.220362 4.133228 4.802009 21 H 4.944845 4.028475 4.409752 4.909531 4.494344 22 H 5.181159 4.337649 4.470932 5.229678 4.711303 6 7 8 9 10 6 H 0.000000 7 H 3.126633 0.000000 8 H 3.493921 2.644279 0.000000 9 C 2.148988 2.808403 4.617079 0.000000 10 C 2.823674 3.593552 3.470782 3.931709 0.000000 11 O 2.623153 3.978991 5.636771 1.211418 4.365446 12 O 3.589045 3.751517 4.224456 4.087811 1.207225 13 O 3.314445 2.578217 4.919471 1.377199 4.802921 14 O 2.519055 4.441774 4.186998 4.007445 1.376461 15 C 4.537879 3.907241 6.356281 2.400986 5.926161 16 H 4.872438 4.173623 6.676780 2.784840 5.776511 17 H 4.660150 4.682701 6.940639 2.600053 6.379810 18 H 5.290496 4.135368 6.649010 3.243100 6.676857 19 C 3.184675 5.255859 5.514897 4.138857 2.410477 20 H 2.774441 4.903317 5.603672 3.290515 2.833422 21 H 4.052301 5.614239 5.994322 4.723701 2.587383 22 H 3.710680 6.151818 6.132720 4.903963 3.238707 11 12 13 14 15 11 O 0.000000 12 O 4.458885 0.000000 13 O 2.262777 4.779680 0.000000 14 O 4.140294 2.265999 5.159989 0.000000 15 C 2.666537 5.710874 1.455131 6.222898 0.000000 16 H 2.882291 5.350851 2.077904 6.148034 1.094506 17 H 2.453797 6.261915 2.105610 6.448987 1.095867 18 H 3.689861 6.460409 2.005313 7.089395 1.094422 19 C 3.866549 2.694281 5.359412 1.456529 6.138790 20 H 2.839556 3.000810 4.537397 2.073431 5.196049 21 H 4.468663 2.426017 5.804423 2.111172 6.480136 22 H 4.515151 3.689865 6.204037 2.008146 6.973611 16 17 18 19 20 16 H 0.000000 17 H 1.802748 0.000000 18 H 1.815455 1.816300 0.000000 19 C 5.914066 6.227903 7.126416 0.000000 20 H 5.001640 5.198971 6.221791 1.097473 0.000000 21 H 6.079164 6.667571 7.457419 1.095180 1.807118 22 H 6.814470 6.939323 7.981397 1.094343 1.816265 21 22 21 H 0.000000 22 H 1.815570 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4301147 0.5924774 0.4852890 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.9105020082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000115 0.000211 -0.000094 Rot= 1.000000 0.000027 -0.000045 -0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220319082393 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.56D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=8.52D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=1.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.50D-06 Max=2.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.18D-07 Max=5.44D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.20D-07 Max=1.31D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.94D-08 Max=1.69D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.13D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244165 -0.000206282 0.000022000 2 6 0.000102792 0.000180423 0.000248038 3 6 -0.000207605 -0.000759809 0.000291302 4 6 0.000144977 -0.000411566 -0.000207705 5 1 0.000025681 0.000044524 0.000036085 6 1 -0.000039475 -0.000097140 0.000088618 7 1 0.000038175 -0.000012269 -0.000078217 8 1 0.000038265 -0.000018428 -0.000000603 9 6 0.000238855 -0.000366694 -0.000060182 10 6 -0.000424837 0.000160554 0.000264873 11 8 0.001208130 -0.000352998 -0.000478587 12 8 -0.001833627 0.000084128 0.000497377 13 8 -0.000035017 0.000132814 0.000023550 14 8 0.000299877 0.000427483 -0.000096478 15 6 0.000563853 0.000672255 -0.000301933 16 1 0.000090276 0.000038860 -0.000028287 17 1 0.000064162 0.000075464 -0.000033227 18 1 0.000013745 0.000089261 -0.000036786 19 6 -0.000398347 0.000257427 -0.000118241 20 1 -0.000042975 -0.000010553 0.000006815 21 1 -0.000058225 0.000028606 -0.000018465 22 1 -0.000032846 0.000043940 -0.000019949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001833627 RMS 0.000359336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006814610 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 15.26401 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908781 2.325281 -0.170107 2 6 0 -2.048403 1.690271 0.127755 3 6 0 0.584596 0.490877 -0.775196 4 6 0 0.383552 1.619893 -0.085471 5 1 0 -3.035696 2.150585 0.087727 6 1 0 -0.144718 0.121420 -1.513977 7 1 0 1.118930 2.029432 0.616372 8 1 0 -0.878858 3.376797 -0.464998 9 6 0 1.680050 -0.465481 -0.541639 10 6 0 -2.023008 0.271639 0.582289 11 8 0 1.660397 -1.646938 -0.808373 12 8 0 -1.757651 -0.160392 1.677800 13 8 0 2.756277 0.117022 0.090410 14 8 0 -2.326195 -0.547944 -0.481357 15 6 0 3.815724 -0.788876 0.507581 16 1 0 3.481556 -1.319638 1.404552 17 1 0 4.054675 -1.495021 -0.295664 18 1 0 4.647388 -0.109243 0.717846 19 6 0 -2.166040 -1.979757 -0.268181 20 1 0 -1.105167 -2.221819 -0.410455 21 1 0 -2.502919 -2.265209 0.734074 22 1 0 -2.793230 -2.416001 -1.051731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338170 0.000000 3 C 2.441586 3.030932 0.000000 4 C 1.474740 2.442299 1.338214 0.000000 5 H 2.149596 1.090063 4.075019 3.464518 0.000000 6 H 2.691985 2.963207 1.101905 2.136614 3.878237 7 H 2.194923 3.222697 2.142225 1.095941 4.189876 8 H 1.092494 2.136250 3.250609 2.196459 2.541860 9 C 3.824713 4.358522 1.472816 2.497555 5.429379 10 C 2.454597 1.489887 2.947953 2.838172 2.191020 11 O 4.773529 5.076268 2.393470 3.581215 6.105527 12 O 3.211527 2.431487 3.453616 3.295951 3.082587 13 O 4.286831 5.055834 2.367539 2.814139 6.138593 14 O 3.218907 2.336192 3.104544 3.492703 2.847685 15 C 5.698962 6.377964 3.704520 4.234817 7.467172 16 H 5.919463 6.424190 4.052363 4.523122 7.500070 17 H 6.264691 6.897313 4.026809 4.819130 7.981904 18 H 6.130773 6.958454 4.369852 4.670710 8.033284 19 C 4.485941 3.693198 3.731902 4.414893 4.235882 20 H 4.557681 4.060026 3.216684 4.132875 4.805522 21 H 4.942815 4.027410 4.405298 4.908909 4.494536 22 H 5.177660 4.336753 4.464988 5.226284 4.712840 6 7 8 9 10 6 H 0.000000 7 H 3.126613 0.000000 8 H 3.498114 2.641196 0.000000 9 C 2.149342 2.807211 4.617032 0.000000 10 C 2.818665 3.600385 3.471008 3.939441 0.000000 11 O 2.623625 3.979796 5.639471 1.211352 4.379765 12 O 3.587257 3.767848 4.227951 4.103265 1.207150 13 O 3.315094 2.571936 4.914145 1.377338 4.807017 14 O 2.504635 4.440357 4.183139 4.007547 1.376583 15 C 4.538770 3.902229 6.351208 2.401364 5.934733 16 H 4.872815 4.173667 6.675697 2.786157 5.788653 17 H 4.661767 4.676769 6.935635 2.599866 6.389845 18 H 5.291363 4.127257 6.640105 3.243194 6.682637 19 C 3.170599 5.258047 5.512554 4.142489 2.410921 20 H 2.762425 4.906538 5.603454 3.295356 2.836424 21 H 4.038669 5.619216 5.992294 4.729027 2.586301 22 H 3.696862 6.152190 6.129077 4.906624 3.238313 11 12 13 14 15 11 O 0.000000 12 O 4.480394 0.000000 13 O 2.262812 4.792944 0.000000 14 O 4.148210 2.266142 5.157579 0.000000 15 C 2.667103 5.729477 1.455029 6.225690 0.000000 16 H 2.884576 5.372877 2.077737 6.154847 1.094501 17 H 2.453267 6.281634 2.105605 6.453444 1.095874 18 H 3.689982 6.476779 2.005287 7.089529 1.094431 19 C 3.878684 2.695128 5.362301 1.456428 6.148292 20 H 2.852573 3.005999 4.542223 2.073112 5.206850 21 H 4.482700 2.424108 5.809343 2.111280 6.492773 22 H 4.526088 3.689247 6.206264 2.008254 6.982640 16 17 18 19 20 16 H 0.000000 17 H 1.802764 0.000000 18 H 1.815430 1.816285 0.000000 19 C 5.926983 6.239633 7.133995 0.000000 20 H 5.014600 5.212042 6.231207 1.097400 0.000000 21 H 6.095702 6.682483 7.468289 1.095210 1.807080 22 H 6.827026 6.950802 7.988451 1.094362 1.816177 21 22 21 H 0.000000 22 H 1.815522 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4312583 0.5909130 0.4844519 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.8066662124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000113 0.000207 -0.000093 Rot= 1.000000 0.000027 -0.000045 -0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220458025310 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.57D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.93D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=3.89D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.40D-05 Max=8.53D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.83D-05 Max=1.61D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.49D-06 Max=2.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.14D-07 Max=5.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.20D-07 Max=1.33D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.93D-08 Max=1.67D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.12D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239185 -0.000205944 0.000022183 2 6 0.000101038 0.000171356 0.000234754 3 6 -0.000184171 -0.000730029 0.000281567 4 6 0.000141401 -0.000404703 -0.000190922 5 1 0.000025318 0.000043036 0.000033801 6 1 -0.000035715 -0.000092695 0.000084155 7 1 0.000036179 -0.000013262 -0.000073237 8 1 0.000037554 -0.000018484 -0.000000672 9 6 0.000242934 -0.000350782 -0.000059055 10 6 -0.000420840 0.000154636 0.000256052 11 8 0.001180418 -0.000327978 -0.000471269 12 8 -0.001813590 0.000090466 0.000475387 13 8 -0.000018954 0.000125709 0.000025112 14 8 0.000290860 0.000405892 -0.000086615 15 6 0.000557083 0.000651048 -0.000304214 16 1 0.000089051 0.000037422 -0.000028911 17 1 0.000062571 0.000073779 -0.000033693 18 1 0.000013960 0.000086206 -0.000036522 19 6 -0.000407580 0.000244965 -0.000101079 20 1 -0.000044116 -0.000011674 0.000009223 21 1 -0.000059667 0.000028487 -0.000017368 22 1 -0.000032920 0.000042548 -0.000018677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001813590 RMS 0.000351733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006780515 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 15.43747 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906421 2.323301 -0.169912 2 6 0 -2.047470 1.691912 0.129963 3 6 0 0.582931 0.483844 -0.772534 4 6 0 0.384875 1.616069 -0.087208 5 1 0 -3.033260 2.155727 0.091538 6 1 0 -0.149944 0.110195 -1.505717 7 1 0 1.123917 2.028556 0.609169 8 1 0 -0.874489 3.374782 -0.465105 9 6 0 1.682461 -0.468656 -0.542164 10 6 0 -2.027171 0.273278 0.584437 11 8 0 1.668942 -1.649462 -0.811850 12 8 0 -1.770781 -0.159830 1.681577 13 8 0 2.756175 0.118014 0.090603 14 8 0 -2.324137 -0.545044 -0.482085 15 6 0 3.821168 -0.782664 0.504588 16 1 0 3.491655 -1.315906 1.401805 17 1 0 4.062121 -1.486873 -0.299768 18 1 0 4.649776 -0.098946 0.713719 19 6 0 -2.170071 -1.977447 -0.269065 20 1 0 -1.109891 -2.223375 -0.409297 21 1 0 -2.510053 -2.262145 0.732389 22 1 0 -2.797267 -2.411206 -1.054015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338121 0.000000 3 C 2.442320 3.031986 0.000000 4 C 1.474606 2.443198 1.338220 0.000000 5 H 2.149390 1.090129 4.076598 3.465087 0.000000 6 H 2.693412 2.962749 1.101942 2.136786 3.879295 7 H 2.194565 3.225006 2.141940 1.096025 4.191209 8 H 1.092598 2.135893 3.252093 2.195877 2.540913 9 C 3.825691 4.362591 1.472852 2.497357 5.433874 10 C 2.455140 1.489792 2.949295 2.841154 2.190611 11 O 4.777805 5.085618 2.394150 3.582963 6.116066 12 O 3.215753 2.431669 3.460771 3.305944 3.079591 13 O 4.283196 5.055068 2.366817 2.810489 6.137575 14 O 3.214774 2.335620 3.097421 3.487848 2.850624 15 C 5.696672 6.380030 3.704222 4.232286 7.469132 16 H 5.920911 6.430121 4.053088 4.523905 7.506233 17 H 6.262643 6.900467 4.026412 4.816177 7.985366 18 H 6.125309 6.957086 4.368961 4.666062 8.031170 19 C 4.483645 3.693027 3.726990 4.412956 4.237718 20 H 4.557517 4.061937 3.213506 4.132722 4.809024 21 H 4.940860 4.026347 4.401341 4.908451 4.494667 22 H 5.174214 4.335848 4.459404 5.222996 4.714325 6 7 8 9 10 6 H 0.000000 7 H 3.126591 0.000000 8 H 3.502194 2.638184 0.000000 9 C 2.149701 2.805996 4.616920 0.000000 10 C 2.814129 3.607072 3.471244 3.947286 0.000000 11 O 2.624155 3.980473 5.642011 1.211286 4.394064 12 O 3.585926 3.783962 4.231437 4.118893 1.207077 13 O 3.315694 2.565804 4.908876 1.377475 4.811276 14 O 2.490839 4.438843 4.179330 4.007777 1.376702 15 C 4.539632 3.897314 6.346168 2.401740 5.943438 16 H 4.873263 4.173713 6.674662 2.787477 5.800951 17 H 4.663307 4.670915 6.930594 2.599673 6.399955 18 H 5.292159 4.119329 6.631282 3.243283 6.688563 19 C 3.157289 5.260201 5.510292 4.146449 2.411359 20 H 2.751216 4.909795 5.603382 3.300594 2.839399 21 H 4.025821 5.624148 5.990326 4.734793 2.585235 22 H 3.683724 6.152508 6.125483 4.909527 3.237905 11 12 13 14 15 11 O 0.000000 12 O 4.501985 0.000000 13 O 2.262845 4.806425 0.000000 14 O 4.156100 2.266279 5.155307 0.000000 15 C 2.667663 5.748314 1.454928 6.228544 0.000000 16 H 2.886834 5.395184 2.077573 6.161713 1.094497 17 H 2.452747 6.301548 2.105599 6.457908 1.095882 18 H 3.690099 6.493381 2.005261 7.089740 1.094439 19 C 3.891042 2.695954 5.365465 1.456328 6.158002 20 H 2.865892 3.011103 4.547358 2.072797 5.217871 21 H 4.497117 2.422232 5.814654 2.111386 6.505776 22 H 4.537171 3.688608 6.208689 2.008362 6.991786 16 17 18 19 20 16 H 0.000000 17 H 1.802779 0.000000 18 H 1.815406 1.816269 0.000000 19 C 5.940083 6.251546 7.141774 0.000000 20 H 5.027704 5.225336 6.240843 1.097328 0.000000 21 H 6.112609 6.697751 7.479501 1.095241 1.807043 22 H 6.839684 6.962362 7.995616 1.094380 1.816090 21 22 21 H 0.000000 22 H 1.815476 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4324194 0.5893234 0.4835905 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.6997399841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000110 0.000203 -0.000093 Rot= 1.000000 0.000027 -0.000045 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220593823918 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.57D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=3.88D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=8.55D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=1.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.48D-06 Max=2.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.10D-07 Max=5.49D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.19D-07 Max=1.34D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.92D-08 Max=1.66D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.77D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234145 -0.000205579 0.000022594 2 6 0.000099008 0.000162360 0.000221489 3 6 -0.000161117 -0.000700514 0.000271341 4 6 0.000137843 -0.000397810 -0.000173805 5 1 0.000024920 0.000041554 0.000031504 6 1 -0.000032088 -0.000088331 0.000079637 7 1 0.000034244 -0.000014199 -0.000068170 8 1 0.000036850 -0.000018537 -0.000000717 9 6 0.000247101 -0.000334914 -0.000058170 10 6 -0.000416938 0.000148805 0.000247225 11 8 0.001152985 -0.000303659 -0.000463732 12 8 -0.001792272 0.000096933 0.000453420 13 8 -0.000002574 0.000118991 0.000026145 14 8 0.000280384 0.000384365 -0.000076667 15 6 0.000550303 0.000629823 -0.000305826 16 1 0.000087752 0.000035988 -0.000029474 17 1 0.000061018 0.000072065 -0.000034068 18 1 0.000014198 0.000083158 -0.000036166 19 6 -0.000416543 0.000232702 -0.000084357 20 1 -0.000045238 -0.000012685 0.000011551 21 1 -0.000061017 0.000028345 -0.000016325 22 1 -0.000032964 0.000041139 -0.000017427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792272 RMS 0.000344169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006748102 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 15.61094 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904057 2.321277 -0.169707 2 6 0 -2.046536 1.693505 0.132089 3 6 0 0.581450 0.476947 -0.769910 4 6 0 0.386198 1.612215 -0.088818 5 1 0 -3.030807 2.160812 0.095165 6 1 0 -0.154783 0.099272 -1.497693 7 1 0 1.128723 2.027495 0.602308 8 1 0 -0.870101 3.372713 -0.465218 9 6 0 1.684968 -0.471751 -0.542695 10 6 0 -2.031391 0.274901 0.586540 11 8 0 1.677484 -1.651861 -0.815352 12 8 0 -1.784055 -0.159210 1.685284 13 8 0 2.756192 0.118979 0.090805 14 8 0 -2.322114 -0.542234 -0.482757 15 6 0 3.826673 -0.776518 0.501512 16 1 0 3.501834 -1.312261 1.398937 17 1 0 4.069562 -1.478737 -0.304010 18 1 0 4.652234 -0.088775 0.709537 19 6 0 -2.174286 -1.975205 -0.269805 20 1 0 -1.114819 -2.225096 -0.407843 21 1 0 -2.517523 -2.259045 0.730815 22 1 0 -2.801410 -2.406469 -1.056212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338072 0.000000 3 C 2.443057 3.033137 0.000000 4 C 1.474473 2.444095 1.338224 0.000000 5 H 2.149179 1.090197 4.078254 3.465650 0.000000 6 H 2.694859 2.962515 1.101974 2.136958 3.880548 7 H 2.194199 3.227216 2.141655 1.096109 4.192452 8 H 1.092703 2.135536 3.253506 2.195295 2.539957 9 C 3.826640 4.366668 1.472890 2.497143 5.438362 10 C 2.455697 1.489695 2.950885 2.844162 2.190192 11 O 4.781949 5.094844 2.394823 3.584614 6.126460 12 O 3.219969 2.431844 3.468182 3.315929 3.076584 13 O 4.279650 5.054407 2.366109 2.806936 6.136649 14 O 3.210698 2.335060 3.090610 3.483072 2.853541 15 C 5.694442 6.382167 3.703938 4.229822 7.471147 16 H 5.922424 6.436143 4.053862 4.524727 7.512486 17 H 6.260593 6.903619 4.026001 4.813259 7.988798 18 H 6.119950 6.955823 4.368075 4.661523 8.029147 19 C 4.481435 3.692867 3.722531 4.411170 4.239512 20 H 4.557482 4.063872 3.210835 4.132770 4.812506 21 H 4.938984 4.025289 4.397893 4.908161 4.494735 22 H 5.170825 4.334937 4.454190 5.219820 4.715755 6 7 8 9 10 6 H 0.000000 7 H 3.126570 0.000000 8 H 3.506152 2.635247 0.000000 9 C 2.150064 2.804759 4.616740 0.000000 10 C 2.810077 3.613607 3.471488 3.955249 0.000000 11 O 2.624740 3.981025 5.644390 1.211221 4.408341 12 O 3.585064 3.799841 4.234909 4.134694 1.207007 13 O 3.316247 2.559829 4.903667 1.377609 4.815706 14 O 2.477690 4.437246 4.175579 4.008150 1.376817 15 C 4.540465 3.892503 6.341165 2.402113 5.952279 16 H 4.873781 4.173756 6.673670 2.788798 5.813403 17 H 4.664771 4.665148 6.925520 2.599477 6.410145 18 H 5.292886 4.111596 6.622548 3.243366 6.694642 19 C 3.144766 5.262325 5.508114 4.150745 2.411788 20 H 2.740827 4.913087 5.603450 3.306239 2.842339 21 H 4.013782 5.629036 5.988422 4.741011 2.584187 22 H 3.671278 6.152778 6.121943 4.912680 3.237485 11 12 13 14 15 11 O 0.000000 12 O 4.523653 0.000000 13 O 2.262876 4.820124 0.000000 14 O 4.163974 2.266411 5.153190 0.000000 15 C 2.668214 5.767378 1.454828 6.231473 0.000000 16 H 2.889058 5.417761 2.077412 6.168637 1.094492 17 H 2.452240 6.321651 2.105592 6.462392 1.095889 18 H 3.690211 6.510211 2.005234 7.090044 1.094448 19 C 3.903627 2.696756 5.368917 1.456231 6.167924 20 H 2.879518 3.016114 4.552809 2.072486 5.229116 21 H 4.511916 2.420391 5.820368 2.111488 6.519148 22 H 4.548400 3.687952 6.211319 2.008470 7.001052 16 17 18 19 20 16 H 0.000000 17 H 1.802793 0.000000 18 H 1.815382 1.816254 0.000000 19 C 5.953363 6.263649 7.149763 0.000000 20 H 5.040953 5.238859 6.250705 1.097256 0.000000 21 H 6.129881 6.713378 7.491057 1.095270 1.807006 22 H 6.852440 6.974006 8.002899 1.094399 1.816003 21 22 21 H 0.000000 22 H 1.815431 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4335996 0.5877080 0.4827039 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.5895938061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000107 0.000199 -0.000092 Rot= 1.000000 0.000027 -0.000045 -0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220726513218 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.58D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.19D-04 Max=3.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=8.56D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=1.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.47D-06 Max=2.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.06D-07 Max=5.52D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.18D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.91D-08 Max=1.64D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.09D-09 Max=1.76D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229064 -0.000205131 0.000023260 2 6 0.000096753 0.000153477 0.000208285 3 6 -0.000138657 -0.000671436 0.000260876 4 6 0.000134358 -0.000390829 -0.000156503 5 1 0.000024489 0.000040080 0.000029202 6 1 -0.000028616 -0.000084079 0.000075138 7 1 0.000032383 -0.000015064 -0.000063080 8 1 0.000036149 -0.000018585 -0.000000740 9 6 0.000251238 -0.000319161 -0.000057493 10 6 -0.000413069 0.000143058 0.000238388 11 8 0.001125876 -0.000280108 -0.000456012 12 8 -0.001769668 0.000103472 0.000431512 13 8 0.000013944 0.000112666 0.000026675 14 8 0.000268700 0.000362975 -0.000066772 15 6 0.000543484 0.000608663 -0.000306804 16 1 0.000086386 0.000034559 -0.000029976 17 1 0.000059501 0.000070331 -0.000034356 18 1 0.000014450 0.000080132 -0.000035725 19 6 -0.000425175 0.000220665 -0.000068126 20 1 -0.000046337 -0.000013597 0.000013792 21 1 -0.000062269 0.000028191 -0.000015337 22 1 -0.000032981 0.000039719 -0.000016206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001769668 RMS 0.000336666 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006722904 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 15.78440 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901688 2.319210 -0.169487 2 6 0 -2.045602 1.695046 0.134128 3 6 0 0.580155 0.470191 -0.767326 4 6 0 0.387522 1.608333 -0.090293 5 1 0 -3.028340 2.165837 0.098596 6 1 0 -0.159236 0.088653 -1.489917 7 1 0 1.133347 2.026249 0.595808 8 1 0 -0.865696 3.370593 -0.465335 9 6 0 1.687574 -0.474762 -0.543234 10 6 0 -2.035671 0.276506 0.588596 11 8 0 1.686023 -1.654135 -0.818875 12 8 0 -1.797466 -0.158527 1.688918 13 8 0 2.756335 0.119919 0.091014 14 8 0 -2.320136 -0.539518 -0.483372 15 6 0 3.832238 -0.770441 0.498356 16 1 0 3.512085 -1.308706 1.395950 17 1 0 4.077000 -1.470618 -0.308386 18 1 0 4.654765 -0.078737 0.705310 19 6 0 -2.178688 -1.973033 -0.270400 20 1 0 -1.119957 -2.226980 -0.406091 21 1 0 -2.525331 -2.255908 0.729351 22 1 0 -2.805660 -2.401797 -1.058320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338022 0.000000 3 C 2.443797 3.034385 0.000000 4 C 1.474341 2.444991 1.338226 0.000000 5 H 2.148962 1.090266 4.079985 3.466209 0.000000 6 H 2.696322 2.962499 1.102002 2.137129 3.881987 7 H 2.193826 3.229329 2.141372 1.096195 4.193607 8 H 1.092807 2.135179 3.254845 2.194715 2.538992 9 C 3.827563 4.370754 1.472932 2.496913 5.442844 10 C 2.456267 1.489596 2.952725 2.847195 2.189764 11 O 4.785960 5.103945 2.395487 3.586172 6.136706 12 O 3.224169 2.432011 3.475846 3.325892 3.073572 13 O 4.276199 5.053859 2.365417 2.803484 6.135821 14 O 3.206687 2.334514 3.084126 3.478389 2.856429 15 C 5.692277 6.384379 3.703669 4.227427 7.473223 16 H 5.923998 6.442252 4.054682 4.525585 7.518825 17 H 6.258548 6.906773 4.025579 4.810379 7.992202 18 H 6.114703 6.954673 4.367199 4.657097 8.027224 19 C 4.479315 3.692717 3.718534 4.409541 4.241263 20 H 4.557572 4.065826 3.208676 4.133019 4.815961 21 H 4.937189 4.024236 4.394963 4.908043 4.494742 22 H 5.167498 4.334022 4.449352 5.216764 4.717131 6 7 8 9 10 6 H 0.000000 7 H 3.126547 0.000000 8 H 3.509983 2.632387 0.000000 9 C 2.150431 2.803505 4.616493 0.000000 10 C 2.806513 3.619990 3.471741 3.963331 0.000000 11 O 2.625374 3.981457 5.646605 1.211156 4.422596 12 O 3.584674 3.815468 4.238359 4.150663 1.206940 13 O 3.316757 2.554016 4.898522 1.377741 4.820314 14 O 2.465202 4.435576 4.171892 4.008680 1.376928 15 C 4.541271 3.887799 6.336201 2.402483 5.961258 16 H 4.874366 4.173792 6.672719 2.790114 5.826003 17 H 4.666159 4.659478 6.920419 2.599277 6.420418 18 H 5.293548 4.104064 6.613908 3.243443 6.700877 19 C 3.133043 5.264423 5.506022 4.155386 2.412209 20 H 2.731267 4.916415 5.603657 3.312295 2.845237 21 H 4.002565 5.633882 5.986583 4.747686 2.583157 22 H 3.659532 6.153007 6.118461 4.916088 3.237054 11 12 13 14 15 11 O 0.000000 12 O 4.545389 0.000000 13 O 2.262904 4.834039 0.000000 14 O 4.171839 2.266536 5.151247 0.000000 15 C 2.668755 5.786661 1.454729 6.234487 0.000000 16 H 2.891241 5.440594 2.077254 6.175622 1.094487 17 H 2.451744 6.341936 2.105584 6.466910 1.095896 18 H 3.690318 6.527261 2.005208 7.090454 1.094456 19 C 3.916442 2.697534 5.372665 1.456135 6.178062 20 H 2.893452 3.021022 4.558584 2.072180 5.240588 21 H 4.527100 2.418587 5.826494 2.111587 6.532891 22 H 4.559775 3.687279 6.214162 2.008577 7.010439 16 17 18 19 20 16 H 0.000000 17 H 1.802805 0.000000 18 H 1.815358 1.816239 0.000000 19 C 5.966821 6.275947 7.157964 0.000000 20 H 5.054343 5.252618 6.260796 1.097185 0.000000 21 H 6.147515 6.729365 7.502962 1.095300 1.806970 22 H 6.865288 6.985736 8.010302 1.094417 1.815918 21 22 21 H 0.000000 22 H 1.815388 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4348001 0.5860662 0.4817918 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.4761398595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000105 0.000194 -0.000090 Rot= 1.000000 0.000027 -0.000046 -0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220856139521 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.58D-02 Max=1.59D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=3.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.39D-05 Max=8.57D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.82D-05 Max=1.63D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.46D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.01D-07 Max=5.55D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.18D-07 Max=1.37D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.90D-08 Max=1.63D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=1.74D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223978 -0.000204547 0.000024173 2 6 0.000094313 0.000144715 0.000195210 3 6 -0.000117013 -0.000642936 0.000250417 4 6 0.000130977 -0.000383717 -0.000139182 5 1 0.000024031 0.000038616 0.000026912 6 1 -0.000025324 -0.000079960 0.000070724 7 1 0.000030602 -0.000015843 -0.000058036 8 1 0.000035452 -0.000018615 -0.000000727 9 6 0.000255258 -0.000303626 -0.000056934 10 6 -0.000409168 0.000137435 0.000229532 11 8 0.001099126 -0.000257399 -0.000448155 12 8 -0.001745796 0.000110020 0.000409711 13 8 0.000030419 0.000106749 0.000026721 14 8 0.000256060 0.000341790 -0.000057046 15 6 0.000536602 0.000587661 -0.000307202 16 1 0.000084957 0.000033141 -0.000030419 17 1 0.000058021 0.000068585 -0.000034560 18 1 0.000014713 0.000077138 -0.000035207 19 6 -0.000433412 0.000208886 -0.000052452 20 1 -0.000047409 -0.000014411 0.000015940 21 1 -0.000063418 0.000028025 -0.000014408 22 1 -0.000032969 0.000038293 -0.000015012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745796 RMS 0.000329245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 12 Maximum DWI gradient std dev = 0.006708720 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 15.95786 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899316 2.317099 -0.169251 2 6 0 -2.044672 1.696536 0.136079 3 6 0 0.579047 0.463578 -0.764785 4 6 0 0.388848 1.604424 -0.091626 5 1 0 -3.025862 2.170800 0.101825 6 1 0 -0.163306 0.078340 -1.482395 7 1 0 1.137790 2.024821 0.589684 8 1 0 -0.861274 3.368420 -0.465450 9 6 0 1.690279 -0.477687 -0.543782 10 6 0 -2.040009 0.278092 0.590603 11 8 0 1.694557 -1.656283 -0.822419 12 8 0 -1.811005 -0.157780 1.692474 13 8 0 2.756609 0.120836 0.091227 14 8 0 -2.318213 -0.536900 -0.483928 15 6 0 3.837864 -0.764437 0.495123 16 1 0 3.522401 -1.305243 1.392845 17 1 0 4.084436 -1.462521 -0.312890 18 1 0 4.657373 -0.068840 0.701044 19 6 0 -2.183280 -1.970932 -0.270848 20 1 0 -1.125306 -2.229021 -0.404039 21 1 0 -2.533477 -2.252738 0.727997 22 1 0 -2.810015 -2.397193 -1.060338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337971 0.000000 3 C 2.444536 3.035728 0.000000 4 C 1.474210 2.445885 1.338227 0.000000 5 H 2.148741 1.090336 4.081788 3.466764 0.000000 6 H 2.697795 2.962694 1.102025 2.137298 3.883602 7 H 2.193446 3.231345 2.141089 1.096281 4.194677 8 H 1.092912 2.134822 3.256107 2.194135 2.538018 9 C 3.828460 4.374850 1.472976 2.496669 5.447319 10 C 2.456849 1.489495 2.954815 2.850252 2.189327 11 O 4.789840 5.112920 2.396141 3.587638 6.146800 12 O 3.228346 2.432171 3.483756 3.335825 3.070558 13 O 4.272845 5.053429 2.364742 2.800137 6.135099 14 O 3.202749 2.333981 3.077979 3.473809 2.859285 15 C 5.690179 6.386669 3.703415 4.225103 7.475362 16 H 5.925629 6.448445 4.055542 4.526475 7.525248 17 H 6.256512 6.909933 4.025148 4.807545 7.995583 18 H 6.109574 6.953642 4.366333 4.652789 8.025406 19 C 4.477287 3.692577 3.715005 4.408076 4.242967 20 H 4.557784 4.067795 3.207030 4.133469 4.819381 21 H 4.935478 4.023190 4.392559 4.908101 4.494687 22 H 5.164238 4.333103 4.444896 5.213834 4.718450 6 7 8 9 10 6 H 0.000000 7 H 3.126524 0.000000 8 H 3.513682 2.629605 0.000000 9 C 2.150800 2.802238 4.616178 0.000000 10 C 2.803433 3.626219 3.472001 3.971533 0.000000 11 O 2.626051 3.981777 5.648658 1.211092 4.436825 12 O 3.584754 3.830833 4.241781 4.166793 1.206875 13 O 3.317228 2.548372 4.893442 1.377870 4.825106 14 O 2.453382 4.433849 4.168277 4.009376 1.377035 15 C 4.542050 3.883208 6.331281 2.402847 5.970375 16 H 4.875012 4.173819 6.671806 2.791423 5.838745 17 H 4.667474 4.653914 6.915296 2.599076 6.430774 18 H 5.294149 4.096740 6.605371 3.243515 6.707270 19 C 3.122124 5.266504 5.504021 4.160377 2.412620 20 H 2.722538 4.919782 5.604001 3.318767 2.848088 21 H 3.992176 5.638691 5.984813 4.754823 2.582148 22 H 3.648488 6.153206 6.115045 4.919754 3.236613 11 12 13 14 15 11 O 0.000000 12 O 4.567183 0.000000 13 O 2.262930 4.848166 0.000000 14 O 4.179704 2.266654 5.149490 0.000000 15 C 2.669283 5.806152 1.454632 6.237596 0.000000 16 H 2.893377 5.463667 2.077101 6.182669 1.094483 17 H 2.451261 6.362394 2.105577 6.471472 1.095903 18 H 3.690419 6.544520 2.005182 7.090983 1.094465 19 C 3.929486 2.698286 5.376718 1.456042 6.188419 20 H 2.907697 3.025820 4.564689 2.071879 5.252291 21 H 4.542667 2.416823 5.833039 2.111682 6.547004 22 H 4.571294 3.686593 6.217224 2.008683 7.019947 16 17 18 19 20 16 H 0.000000 17 H 1.802817 0.000000 18 H 1.815336 1.816223 0.000000 19 C 5.980452 6.288443 7.166384 0.000000 20 H 5.067873 5.266616 6.271121 1.097114 0.000000 21 H 6.165502 6.745714 7.515215 1.095328 1.806935 22 H 6.878222 6.997553 8.017828 1.094435 1.815834 21 22 21 H 0.000000 22 H 1.815346 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4360224 0.5843979 0.4808539 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.3593334451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000102 0.000190 -0.000089 Rot= 1.000000 0.000027 -0.000046 -0.000008 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220982758663 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.59D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.18D-04 Max=3.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=8.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=1.63D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.45D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.97D-07 Max=5.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.17D-07 Max=1.38D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.89D-08 Max=1.61D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.06D-09 Max=1.72D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218906 -0.000203796 0.000025328 2 6 0.000091739 0.000136148 0.000182315 3 6 -0.000096335 -0.000615179 0.000240179 4 6 0.000127739 -0.000376445 -0.000122001 5 1 0.000023548 0.000037168 0.000024648 6 1 -0.000022219 -0.000075995 0.000066455 7 1 0.000028909 -0.000016522 -0.000053098 8 1 0.000034756 -0.000018627 -0.000000680 9 6 0.000259014 -0.000288366 -0.000056451 10 6 -0.000405176 0.000131909 0.000220693 11 8 0.001072766 -0.000235594 -0.000440188 12 8 -0.001720692 0.000116518 0.000388058 13 8 0.000046685 0.000101234 0.000026326 14 8 0.000242711 0.000320897 -0.000047603 15 6 0.000529635 0.000566902 -0.000307067 16 1 0.000083472 0.000031739 -0.000030805 17 1 0.000056576 0.000066840 -0.000034689 18 1 0.000014981 0.000074189 -0.000034623 19 6 -0.000441180 0.000197393 -0.000037395 20 1 -0.000048448 -0.000015133 0.000017988 21 1 -0.000064459 0.000027853 -0.000013542 22 1 -0.000032928 0.000036867 -0.000013851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720692 RMS 0.000321924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006710013 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 16.13133 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896941 2.314946 -0.168994 2 6 0 -2.043747 1.697972 0.137937 3 6 0 0.578123 0.457109 -0.762287 4 6 0 0.390175 1.600492 -0.092813 5 1 0 -3.023378 2.175695 0.104843 6 1 0 -0.167001 0.068331 -1.475129 7 1 0 1.142054 2.023219 0.583946 8 1 0 -0.856837 3.366196 -0.465560 9 6 0 1.693085 -0.480524 -0.544339 10 6 0 -2.044405 0.279659 0.592556 11 8 0 1.703086 -1.658305 -0.825982 12 8 0 -1.824661 -0.156965 1.695947 13 8 0 2.757018 0.121730 0.091439 14 8 0 -2.316353 -0.534383 -0.484425 15 6 0 3.843550 -0.758510 0.491818 16 1 0 3.532773 -1.301877 1.389621 17 1 0 4.091869 -1.454452 -0.317516 18 1 0 4.660057 -0.059088 0.696750 19 6 0 -2.188064 -1.968903 -0.271150 20 1 0 -1.130870 -2.231215 -0.401688 21 1 0 -2.541959 -2.249533 0.726753 22 1 0 -2.814475 -2.392663 -1.062265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337920 0.000000 3 C 2.445275 3.037162 0.000000 4 C 1.474081 2.446778 1.338225 0.000000 5 H 2.148514 1.090409 4.083658 3.467314 0.000000 6 H 2.699273 2.963087 1.102044 2.137466 3.885380 7 H 2.193062 3.233270 2.140809 1.096368 4.195666 8 H 1.093018 2.134464 3.257292 2.193557 2.537036 9 C 3.829330 4.378956 1.473023 2.496413 5.451785 10 C 2.457443 1.489393 2.957151 2.853333 2.188882 11 O 4.793589 5.121766 2.396784 3.589015 6.156740 12 O 3.232494 2.432321 3.491902 3.345716 3.067545 13 O 4.269594 5.053123 2.364088 2.796897 6.134487 14 O 3.198891 2.333465 3.072175 3.469344 2.862105 15 C 5.688150 6.389037 3.703177 4.222853 7.477567 16 H 5.927314 6.454717 4.056439 4.527392 7.531751 17 H 6.254489 6.913103 4.024710 4.804759 7.998943 18 H 6.104569 6.952734 4.365481 4.648603 8.023701 19 C 4.475354 3.692445 3.711946 4.406779 4.244622 20 H 4.558119 4.069773 3.205897 4.134122 4.822760 21 H 4.933854 4.022153 4.390680 4.908339 4.494572 22 H 5.161052 4.332182 4.440823 5.211037 4.719712 6 7 8 9 10 6 H 0.000000 7 H 3.126500 0.000000 8 H 3.517246 2.626902 0.000000 9 C 2.151170 2.800962 4.615795 0.000000 10 C 2.800825 3.632299 3.472267 3.979854 0.000000 11 O 2.626764 3.981994 5.650551 1.211029 4.451027 12 O 3.585292 3.845926 4.245169 4.183074 1.206814 13 O 3.317661 2.542899 4.888431 1.377997 4.830085 14 O 2.442227 4.432079 4.164741 4.010248 1.377138 15 C 4.542804 3.878735 6.326406 2.403205 5.979628 16 H 4.875714 4.173836 6.670928 2.792718 5.851622 17 H 4.668716 4.648466 6.910156 2.598874 6.441213 18 H 5.294693 4.089630 6.596943 3.243583 6.713822 19 C 3.112006 5.268578 5.502113 4.165720 2.413018 20 H 2.714632 4.923196 5.604479 3.325656 2.850887 21 H 3.982612 5.643470 5.983115 4.762423 2.581159 22 H 3.638140 6.153385 6.111699 4.923680 3.236163 11 12 13 14 15 11 O 0.000000 12 O 4.589025 0.000000 13 O 2.262953 4.862500 0.000000 14 O 4.187571 2.266766 5.147932 0.000000 15 C 2.669797 5.825839 1.454537 6.240808 0.000000 16 H 2.895461 5.486962 2.076952 6.189780 1.094478 17 H 2.450791 6.383011 2.105569 6.476086 1.095910 18 H 3.690512 6.561977 2.005156 7.091641 1.094473 19 C 3.942760 2.699010 5.381082 1.455951 6.198994 20 H 2.922252 3.030500 4.571126 2.071583 5.264225 21 H 4.558612 2.415098 5.840006 2.111774 6.561484 22 H 4.582954 3.685894 6.220509 2.008788 7.029575 16 17 18 19 20 16 H 0.000000 17 H 1.802828 0.000000 18 H 1.815314 1.816208 0.000000 19 C 5.994252 6.301140 7.175024 0.000000 20 H 5.081537 5.280856 6.281682 1.097044 0.000000 21 H 6.183835 6.762420 7.527814 1.095356 1.806900 22 H 6.891235 7.009456 8.025480 1.094453 1.815752 21 22 21 H 0.000000 22 H 1.815306 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4372675 0.5827036 0.4798902 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.2391737613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000098 0.000185 -0.000087 Rot= 1.000000 0.000026 -0.000045 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221106433961 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=3.81D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=8.59D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=1.64D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.44D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.93D-07 Max=5.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.17D-07 Max=1.40D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.89D-08 Max=1.60D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.05D-09 Max=1.71D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213871 -0.000202838 0.000026707 2 6 0.000089066 0.000127767 0.000169680 3 6 -0.000076793 -0.000588266 0.000230343 4 6 0.000124662 -0.000368995 -0.000105127 5 1 0.000023047 0.000035738 0.000022424 6 1 -0.000019320 -0.000072196 0.000062377 7 1 0.000027308 -0.000017104 -0.000048318 8 1 0.000034061 -0.000018615 -0.000000594 9 6 0.000262463 -0.000273492 -0.000055982 10 6 -0.000401055 0.000126532 0.000211842 11 8 0.001046808 -0.000214733 -0.000432135 12 8 -0.001694407 0.000122894 0.000366644 13 8 0.000062567 0.000096115 0.000025541 14 8 0.000228892 0.000300373 -0.000038517 15 6 0.000522574 0.000546474 -0.000306454 16 1 0.000081941 0.000030358 -0.000031136 17 1 0.000055166 0.000065103 -0.000034749 18 1 0.000015246 0.000071297 -0.000033983 19 6 -0.000448406 0.000186232 -0.000023024 20 1 -0.000049448 -0.000015769 0.000019930 21 1 -0.000065387 0.000027678 -0.000012743 22 1 -0.000032855 0.000035447 -0.000012728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694407 RMS 0.000314715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006726838 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 16.30479 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894564 2.312752 -0.168714 2 6 0 -2.042828 1.699354 0.139701 3 6 0 0.577382 0.450785 -0.759831 4 6 0 0.391505 1.596541 -0.093849 5 1 0 -3.020889 2.180520 0.107646 6 1 0 -0.170333 0.058620 -1.468113 7 1 0 1.146145 2.021451 0.578597 8 1 0 -0.852386 3.363925 -0.465659 9 6 0 1.695991 -0.483271 -0.544906 10 6 0 -2.048857 0.281206 0.594454 11 8 0 1.711606 -1.660202 -0.829563 12 8 0 -1.838424 -0.156081 1.699333 13 8 0 2.757564 0.122603 0.091648 14 8 0 -2.314563 -0.531970 -0.484862 15 6 0 3.849293 -0.752663 0.488443 16 1 0 3.543193 -1.298608 1.386283 17 1 0 4.099299 -1.446413 -0.322261 18 1 0 4.662818 -0.049488 0.692433 19 6 0 -2.193038 -1.966947 -0.271306 20 1 0 -1.136649 -2.233558 -0.399037 21 1 0 -2.550776 -2.246295 0.725616 22 1 0 -2.819037 -2.388212 -1.064102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337868 0.000000 3 C 2.446010 3.038681 0.000000 4 C 1.473953 2.447672 1.338222 0.000000 5 H 2.148283 1.090482 4.085591 3.467862 0.000000 6 H 2.700752 2.963665 1.102059 2.137631 3.887305 7 H 2.192674 3.235108 2.140531 1.096455 4.196578 8 H 1.093123 2.134107 3.258398 2.192978 2.536046 9 C 3.830176 4.383071 1.473072 2.496148 5.456241 10 C 2.458048 1.489288 2.959725 2.856437 2.188429 11 O 4.797209 5.130484 2.397414 3.590309 6.166524 12 O 3.236605 2.432461 3.500270 3.355558 3.064538 13 O 4.266448 5.052942 2.363454 2.793767 6.133987 14 O 3.195120 2.332965 3.066718 3.465005 2.864885 15 C 5.686194 6.391486 3.702955 4.220677 7.479837 16 H 5.929049 6.461066 4.057365 4.528334 7.538329 17 H 6.252485 6.916284 4.024267 4.802028 8.002283 18 H 6.099692 6.951953 4.364646 4.644541 8.022111 19 C 4.473521 3.692323 3.709354 4.405656 4.246225 20 H 4.558573 4.071756 3.205272 4.134979 4.826093 21 H 4.932320 4.021126 4.389324 4.908761 4.494395 22 H 5.157944 4.331263 4.437133 5.208381 4.720916 6 7 8 9 10 6 H 0.000000 7 H 3.126475 0.000000 8 H 3.520674 2.624277 0.000000 9 C 2.151541 2.799683 4.615346 0.000000 10 C 2.798675 3.638233 3.472540 3.988290 0.000000 11 O 2.627507 3.982114 5.652285 1.210966 4.465196 12 O 3.586271 3.860744 4.248517 4.199495 1.206756 13 O 3.318062 2.537601 4.883492 1.378122 4.835251 14 O 2.431728 4.430283 4.161289 4.011300 1.377236 15 C 4.543532 3.874383 6.321581 2.403557 5.989015 16 H 4.876466 4.173846 6.670083 2.793996 5.864625 17 H 4.669889 4.643140 6.905005 2.598673 6.451733 18 H 5.295186 4.082737 6.588629 3.243645 6.720531 19 C 3.102677 5.270655 5.500301 4.171415 2.413405 20 H 2.707539 4.926664 5.605092 3.332961 2.853627 21 H 3.973864 5.648230 5.981491 4.770484 2.580192 22 H 3.628477 6.153557 6.108431 4.927864 3.235704 11 12 13 14 15 11 O 0.000000 12 O 4.610902 0.000000 13 O 2.262974 4.877030 0.000000 14 O 4.195446 2.266872 5.146582 0.000000 15 C 2.670294 5.845707 1.454444 6.244129 0.000000 16 H 2.897487 5.510460 2.076807 6.196953 1.094473 17 H 2.450334 6.403777 2.105560 6.480762 1.095917 18 H 3.690599 6.579617 2.005131 7.092437 1.094481 19 C 3.956260 2.699705 5.385760 1.455862 6.209788 20 H 2.937115 3.035055 4.577899 2.071292 5.276390 21 H 4.574931 2.413414 5.847398 2.111863 6.576327 22 H 4.594751 3.685185 6.224020 2.008892 7.039321 16 17 18 19 20 16 H 0.000000 17 H 1.802837 0.000000 18 H 1.815292 1.816193 0.000000 19 C 6.008213 6.314036 7.183885 0.000000 20 H 5.095333 5.295341 6.292478 1.096975 0.000000 21 H 6.202503 6.779481 7.540756 1.095384 1.806866 22 H 6.904317 7.021445 8.033256 1.094470 1.815671 21 22 21 H 0.000000 22 H 1.815268 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4385366 0.5809840 0.4789010 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.1157013834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000095 0.000180 -0.000085 Rot= 1.000000 0.000026 -0.000045 -0.000006 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221227233856 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=3.79D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.37D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.81D-05 Max=1.64D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.42D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.89D-07 Max=5.63D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.16D-07 Max=1.41D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.88D-08 Max=1.59D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=1.70D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208882 -0.000201656 0.000028280 2 6 0.000086336 0.000119618 0.000157366 3 6 -0.000058482 -0.000562306 0.000221048 4 6 0.000121761 -0.000361369 -0.000088704 5 1 0.000022533 0.000034330 0.000020255 6 1 -0.000016629 -0.000068576 0.000058526 7 1 0.000025801 -0.000017581 -0.000043739 8 1 0.000033366 -0.000018575 -0.000000474 9 6 0.000265501 -0.000259058 -0.000055485 10 6 -0.000396763 0.000121303 0.000203029 11 8 0.001021263 -0.000194867 -0.000424011 12 8 -0.001667013 0.000129092 0.000345515 13 8 0.000077910 0.000091371 0.000024429 14 8 0.000214827 0.000280298 -0.000029858 15 6 0.000515403 0.000526461 -0.000305417 16 1 0.000080373 0.000029002 -0.000031416 17 1 0.000053790 0.000063385 -0.000034746 18 1 0.000015503 0.000068472 -0.000033296 19 6 -0.000455016 0.000175432 -0.000009398 20 1 -0.000050402 -0.000016319 0.000021760 21 1 -0.000066196 0.000027501 -0.000012015 22 1 -0.000032746 0.000034041 -0.000011647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667013 RMS 0.000307629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006761793 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 16.47825 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892186 2.310520 -0.168408 2 6 0 -2.041918 1.700680 0.141370 3 6 0 0.576817 0.444604 -0.757413 4 6 0 0.392839 1.592574 -0.094731 5 1 0 -3.018399 2.185272 0.110228 6 1 0 -0.173316 0.049201 -1.461342 7 1 0 1.150068 2.019529 0.573638 8 1 0 -0.847923 3.361607 -0.465742 9 6 0 1.698996 -0.485929 -0.545482 10 6 0 -2.053364 0.282733 0.596294 11 8 0 1.720117 -1.661976 -0.833159 12 8 0 -1.852282 -0.155126 1.702626 13 8 0 2.758248 0.123456 0.091852 14 8 0 -2.312849 -0.529663 -0.485240 15 6 0 3.855091 -0.746897 0.485001 16 1 0 3.553653 -1.295438 1.382829 17 1 0 4.106725 -1.438409 -0.327119 18 1 0 4.665656 -0.040044 0.688103 19 6 0 -2.198203 -1.965065 -0.271318 20 1 0 -1.142643 -2.236045 -0.396091 21 1 0 -2.559923 -2.243024 0.724585 22 1 0 -2.823700 -2.383844 -1.065849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337815 0.000000 3 C 2.446740 3.040281 0.000000 4 C 1.473827 2.448565 1.338218 0.000000 5 H 2.148047 1.090557 4.087578 3.468407 0.000000 6 H 2.702225 2.964413 1.102071 2.137793 3.889361 7 H 2.192284 3.236865 2.140257 1.096542 4.197420 8 H 1.093229 2.133750 3.259426 2.192400 2.535049 9 C 3.830997 4.387193 1.473124 2.495875 5.460685 10 C 2.458663 1.489181 2.962528 2.859564 2.187969 11 O 4.800703 5.139072 2.398031 3.591522 6.176149 12 O 3.240673 2.432591 3.508845 3.365341 3.061539 13 O 4.263409 5.052888 2.362844 2.790749 6.133602 14 O 3.191443 2.332482 3.061608 3.460800 2.867622 15 C 5.684310 6.394015 3.702749 4.218578 7.482174 16 H 5.930831 6.467484 4.058317 4.529298 7.544979 17 H 6.250502 6.919478 4.023823 4.799355 8.005606 18 H 6.094946 6.951301 4.363829 4.640607 8.020640 19 C 4.471789 3.692211 3.707226 4.404710 4.247775 20 H 4.559147 4.073740 3.205148 4.136042 4.829374 21 H 4.930877 4.020108 4.388485 4.909368 4.494156 22 H 5.154919 4.330345 4.433820 5.205870 4.722063 6 7 8 9 10 6 H 0.000000 7 H 3.126449 0.000000 8 H 3.523968 2.621726 0.000000 9 C 2.151910 2.798405 4.614833 0.000000 10 C 2.796960 3.644029 3.472819 3.996836 0.000000 11 O 2.628274 3.982149 5.653866 1.210905 4.479328 12 O 3.587670 3.875287 4.251820 4.216041 1.206700 13 O 3.318432 2.532480 4.878627 1.378245 4.840603 14 O 2.421872 4.428476 4.157929 4.012536 1.377329 15 C 4.544237 3.870157 6.316807 2.403902 5.998530 16 H 4.877259 4.173849 6.669269 2.795253 5.877746 17 H 4.670995 4.637944 6.899848 2.598473 6.462331 18 H 5.295633 4.076064 6.580436 3.243704 6.727394 19 C 3.094122 5.272746 5.498590 4.177460 2.413778 20 H 2.701241 4.930193 5.605838 3.340679 2.856306 21 H 3.965913 5.652979 5.979943 4.779000 2.579246 22 H 3.619483 6.153734 6.105246 4.932306 3.235238 11 12 13 14 15 11 O 0.000000 12 O 4.632800 0.000000 13 O 2.262991 4.891748 0.000000 14 O 4.203331 2.266971 5.145447 0.000000 15 C 2.670774 5.865741 1.454354 6.247563 0.000000 16 H 2.899449 5.534141 2.076668 6.204187 1.094467 17 H 2.449890 6.424675 2.105552 6.485504 1.095923 18 H 3.690678 6.597425 2.005106 7.093377 1.094489 19 C 3.969982 2.700369 5.390753 1.455776 6.220798 20 H 2.952283 3.039478 4.585006 2.071006 5.288784 21 H 4.591615 2.411771 5.855214 2.111948 6.591525 22 H 4.606681 3.684466 6.227758 2.008995 7.049183 16 17 18 19 20 16 H 0.000000 17 H 1.802846 0.000000 18 H 1.815272 1.816178 0.000000 19 C 6.022329 6.327132 7.192965 0.000000 20 H 5.109255 5.310070 6.303509 1.096907 0.000000 21 H 6.221496 6.796888 7.554035 1.095411 1.806833 22 H 6.917462 7.033517 8.041156 1.094487 1.815592 21 22 21 H 0.000000 22 H 1.815231 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4398307 0.5792402 0.4778868 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.9889958333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000092 0.000176 -0.000083 Rot= 1.000000 0.000026 -0.000045 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221345229608 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.17D-04 Max=3.77D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.36D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.80D-05 Max=1.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.41D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.85D-07 Max=5.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.15D-07 Max=1.42D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.87D-08 Max=1.57D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=1.68D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203956 -0.000200241 0.000030012 2 6 0.000083585 0.000111725 0.000145436 3 6 -0.000041477 -0.000537373 0.000212390 4 6 0.000119036 -0.000353572 -0.000072860 5 1 0.000022012 0.000032947 0.000018153 6 1 -0.000014148 -0.000065142 0.000054927 7 1 0.000024387 -0.000017955 -0.000039398 8 1 0.000032670 -0.000018507 -0.000000320 9 6 0.000268070 -0.000245131 -0.000054916 10 6 -0.000392267 0.000116233 0.000194282 11 8 0.000996125 -0.000176024 -0.000415828 12 8 -0.001638596 0.000135054 0.000324742 13 8 0.000092578 0.000086982 0.000023056 14 8 0.000200712 0.000260750 -0.000021676 15 6 0.000508116 0.000506933 -0.000304012 16 1 0.000078778 0.000027677 -0.000031649 17 1 0.000052446 0.000061696 -0.000034688 18 1 0.000015746 0.000065726 -0.000032574 19 6 -0.000460942 0.000165031 0.000003425 20 1 -0.000051305 -0.000016788 0.000023474 21 1 -0.000066885 0.000027325 -0.000011362 22 1 -0.000032597 0.000032655 -0.000010614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638596 RMS 0.000300672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006814896 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 16.65171 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889809 2.308251 -0.168073 2 6 0 -2.041016 1.701950 0.142941 3 6 0 0.576423 0.438565 -0.755029 4 6 0 0.394178 1.588595 -0.095460 5 1 0 -3.015910 2.189947 0.112588 6 1 0 -0.175965 0.040063 -1.454805 7 1 0 1.153832 2.017464 0.569063 8 1 0 -0.843450 3.359246 -0.465803 9 6 0 1.702097 -0.488497 -0.546065 10 6 0 -2.057921 0.284239 0.598074 11 8 0 1.728615 -1.663628 -0.836768 12 8 0 -1.866223 -0.154100 1.705824 13 8 0 2.759071 0.124291 0.092047 14 8 0 -2.311215 -0.527465 -0.485559 15 6 0 3.860943 -0.741214 0.481496 16 1 0 3.564145 -1.292369 1.379263 17 1 0 4.114148 -1.430441 -0.332085 18 1 0 4.668570 -0.030757 0.683765 19 6 0 -2.203556 -1.963255 -0.271188 20 1 0 -1.148850 -2.238671 -0.392851 21 1 0 -2.569394 -2.239720 0.723655 22 1 0 -2.828458 -2.379561 -1.067508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337762 0.000000 3 C 2.447464 3.041953 0.000000 4 C 1.473703 2.449460 1.338212 0.000000 5 H 2.147806 1.090633 4.089615 3.468949 0.000000 6 H 2.703689 2.965312 1.102079 2.137950 3.891531 7 H 2.191893 3.238546 2.139987 1.096629 4.198198 8 H 1.093336 2.133393 3.260379 2.191822 2.534044 9 C 3.831795 4.391319 1.473177 2.495597 5.465114 10 C 2.459287 1.489073 2.965548 2.862713 2.187502 11 O 4.804073 5.147530 2.398634 3.592661 6.185615 12 O 3.244695 2.432710 3.517608 3.375059 3.058552 13 O 4.260478 5.052963 2.362257 2.787842 6.133332 14 O 3.187864 2.332019 3.056841 3.456738 2.870314 15 C 5.682501 6.396623 3.702559 4.216556 7.484577 16 H 5.932657 6.473969 4.059289 4.530282 7.551696 17 H 6.248544 6.922685 4.023377 4.796743 8.008912 18 H 6.090333 6.950777 4.363033 4.636800 8.019289 19 C 4.470160 3.692107 3.705553 4.403946 4.249270 20 H 4.559838 4.075724 3.205516 4.137311 4.832601 21 H 4.929526 4.019102 4.388153 4.910164 4.493855 22 H 5.151983 4.329433 4.430879 5.203510 4.723152 6 7 8 9 10 6 H 0.000000 7 H 3.126422 0.000000 8 H 3.527129 2.619249 0.000000 9 C 2.152277 2.797132 4.614258 0.000000 10 C 2.795656 3.649695 3.473103 4.005485 0.000000 11 O 2.629060 3.982107 5.655298 1.210844 4.493419 12 O 3.589463 3.889556 4.255071 4.232698 1.206648 13 O 3.318777 2.527536 4.873837 1.378365 4.846139 14 O 2.412637 4.426673 4.154666 4.013957 1.377417 15 C 4.544918 3.866060 6.312089 2.404239 6.008169 16 H 4.878087 4.173851 6.668485 2.796484 5.890975 17 H 4.672039 4.632881 6.894691 2.598276 6.473002 18 H 5.296037 4.069612 6.572366 3.243759 6.734408 19 C 3.086317 5.274865 5.496980 4.183849 2.414136 20 H 2.695715 4.933792 5.606716 3.348803 2.858918 21 H 3.958737 5.657732 5.978472 4.787965 2.578322 22 H 3.611135 6.153928 6.102148 4.936998 3.234767 11 12 13 14 15 11 O 0.000000 12 O 4.654708 0.000000 13 O 2.263005 4.906641 0.000000 14 O 4.211228 2.267063 5.144532 0.000000 15 C 2.671234 5.885925 1.454266 6.251113 0.000000 16 H 2.901344 5.557985 2.076535 6.211481 1.094462 17 H 2.449459 6.445693 2.105543 6.490316 1.095929 18 H 3.690748 6.615386 2.005082 7.094465 1.094497 19 C 3.983921 2.701002 5.396059 1.455692 6.232019 20 H 2.967751 3.043763 4.592447 2.070727 5.301405 21 H 4.608653 2.410170 5.863448 2.112031 6.607072 22 H 4.618735 3.683740 6.231719 2.009096 7.059156 16 17 18 19 20 16 H 0.000000 17 H 1.802853 0.000000 18 H 1.815252 1.816164 0.000000 19 C 6.036593 6.340424 7.202263 0.000000 20 H 5.123300 5.325043 6.314774 1.096840 0.000000 21 H 6.240801 6.814635 7.567644 1.095438 1.806801 22 H 6.930660 7.045669 8.049178 1.094503 1.815514 21 22 21 H 0.000000 22 H 1.815195 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4411508 0.5774735 0.4768483 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8591708925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000088 0.000171 -0.000081 Rot= 1.000000 0.000026 -0.000045 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221460493030 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=3.76D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.35D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.80D-05 Max=1.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.40D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.81D-07 Max=5.69D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.15D-07 Max=1.42D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.86D-08 Max=1.56D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.67D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199091 -0.000198589 0.000031873 2 6 0.000080847 0.000104109 0.000133942 3 6 -0.000025812 -0.000513514 0.000204425 4 6 0.000116482 -0.000345633 -0.000057702 5 1 0.000021487 0.000031592 0.000016130 6 1 -0.000011873 -0.000061898 0.000051593 7 1 0.000023067 -0.000018230 -0.000035317 8 1 0.000031974 -0.000018411 -0.000000139 9 6 0.000270125 -0.000231756 -0.000054245 10 6 -0.000387543 0.000111329 0.000185643 11 8 0.000971384 -0.000158219 -0.000407586 12 8 -0.001609249 0.000140732 0.000304385 13 8 0.000106444 0.000082911 0.000021485 14 8 0.000186720 0.000241798 -0.000014002 15 6 0.000500709 0.000487958 -0.000302285 16 1 0.000077167 0.000026385 -0.000031840 17 1 0.000051131 0.000060045 -0.000034582 18 1 0.000015966 0.000063066 -0.000031825 19 6 -0.000466114 0.000155058 0.000015401 20 1 -0.000052150 -0.000017179 0.000025069 21 1 -0.000067452 0.000027151 -0.000010787 22 1 -0.000032404 0.000031297 -0.000009635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609249 RMS 0.000293844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000004664 Current lowest Hessian eigenvalue = 0.0000012520 Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 12 Maximum DWI gradient std dev = 0.006886641 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 16.82518 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887432 2.305949 -0.167706 2 6 0 -2.040123 1.703165 0.144416 3 6 0 0.576193 0.432665 -0.752675 4 6 0 0.395523 1.584609 -0.096036 5 1 0 -3.013424 2.194544 0.114726 6 1 0 -0.178298 0.031195 -1.448486 7 1 0 1.157446 2.015270 0.564864 8 1 0 -0.838970 3.356846 -0.465838 9 6 0 1.705290 -0.490976 -0.546655 10 6 0 -2.062526 0.285723 0.599791 11 8 0 1.737099 -1.665161 -0.840388 12 8 0 -1.880233 -0.153002 1.708922 13 8 0 2.760031 0.125109 0.092232 14 8 0 -2.309663 -0.525375 -0.485820 15 6 0 3.866845 -0.735615 0.477930 16 1 0 3.574664 -1.289403 1.375585 17 1 0 4.121565 -1.422511 -0.337156 18 1 0 4.671558 -0.021628 0.679424 19 6 0 -2.209093 -1.961519 -0.270921 20 1 0 -1.155269 -2.241430 -0.389322 21 1 0 -2.579182 -2.236384 0.722821 22 1 0 -2.833306 -2.375366 -1.069082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337709 0.000000 3 C 2.448179 3.043691 0.000000 4 C 1.473581 2.450356 1.338205 0.000000 5 H 2.147561 1.090710 4.091693 3.469489 0.000000 6 H 2.705138 2.966347 1.102084 2.138104 3.893796 7 H 2.191502 3.240159 2.139720 1.096715 4.198918 8 H 1.093443 2.133035 3.261258 2.191244 2.533032 9 C 3.832570 4.395447 1.473233 2.495316 5.469525 10 C 2.459921 1.488963 2.968770 2.865883 2.187028 11 O 4.807325 5.155857 2.399222 3.593729 6.194919 12 O 3.248665 2.432817 3.526542 3.384705 3.055578 13 O 4.257654 5.053164 2.361696 2.785047 6.133176 14 O 3.184388 2.331574 3.052412 3.452824 2.872959 15 C 5.680766 6.399309 3.702385 4.214612 7.487045 16 H 5.934526 6.480515 4.060275 4.531286 7.558475 17 H 6.246613 6.925905 4.022934 4.794195 8.012200 18 H 6.085854 6.950382 4.362259 4.633122 8.018058 19 C 4.468637 3.692013 3.704324 4.403366 4.250709 20 H 4.560647 4.077704 3.206363 4.138785 4.835769 21 H 4.928270 4.018107 4.388314 4.911149 4.493492 22 H 5.149137 4.328526 4.428300 5.201304 4.724185 6 7 8 9 10 6 H 0.000000 7 H 3.126395 0.000000 8 H 3.530162 2.616840 0.000000 9 C 2.152641 2.795868 4.613624 0.000000 10 C 2.794734 3.655239 3.473392 4.014230 0.000000 11 O 2.629857 3.981997 5.656587 1.210785 4.507462 12 O 3.591620 3.903558 4.258268 4.249451 1.206599 13 O 3.319098 2.522770 4.869125 1.378484 4.851853 14 O 2.403999 4.424890 4.151503 4.015561 1.377501 15 C 4.545576 3.862094 6.307427 2.404568 6.017926 16 H 4.878943 4.173856 6.667731 2.797687 5.904303 17 H 4.673022 4.627956 6.889538 2.598083 6.483743 18 H 5.296404 4.063381 6.564422 3.243810 6.741565 19 C 3.079236 5.277022 5.495474 4.190575 2.414480 20 H 2.690933 4.937470 5.607726 3.357326 2.861461 21 H 3.952307 5.662499 5.977079 4.797366 2.577420 22 H 3.603408 6.154150 6.099143 4.941934 3.234291 11 12 13 14 15 11 O 0.000000 12 O 4.676611 0.000000 13 O 2.263015 4.921696 0.000000 14 O 4.219136 2.267149 5.143839 0.000000 15 C 2.671674 5.906242 1.454182 6.254780 0.000000 16 H 2.903167 5.581973 2.076407 6.218832 1.094457 17 H 2.449041 6.466813 2.105535 6.495202 1.095935 18 H 3.690811 6.633483 2.005059 7.095703 1.094504 19 C 3.998068 2.701603 5.401675 1.455612 6.243448 20 H 2.983511 3.047906 4.600215 2.070454 5.314249 21 H 4.626035 2.408611 5.872094 2.112110 6.622956 22 H 4.630906 3.683009 6.235900 2.009195 7.069234 16 17 18 19 20 16 H 0.000000 17 H 1.802859 0.000000 18 H 1.815233 1.816150 0.000000 19 C 6.050997 6.353908 7.211775 0.000000 20 H 5.137463 5.340256 6.326267 1.096774 0.000000 21 H 6.260407 6.832712 7.581574 1.095464 1.806770 22 H 6.943904 7.057895 8.057316 1.094520 1.815440 21 22 21 H 0.000000 22 H 1.815162 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4424979 0.5756856 0.4757864 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.7263694631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000084 0.000166 -0.000079 Rot= 1.000000 0.000026 -0.000045 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221573094537 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=3.74D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.34D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.80D-05 Max=1.65D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.39D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.77D-07 Max=5.72D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.43D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.55D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.65D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194307 -0.000196708 0.000033804 2 6 0.000078144 0.000096806 0.000122940 3 6 -0.000011492 -0.000490786 0.000197189 4 6 0.000114090 -0.000337560 -0.000043331 5 1 0.000020962 0.000030271 0.000014202 6 1 -0.000009798 -0.000058840 0.000048528 7 1 0.000021834 -0.000018407 -0.000031513 8 1 0.000031276 -0.000018286 0.000000070 9 6 0.000271605 -0.000218978 -0.000053439 10 6 -0.000382579 0.000106577 0.000177142 11 8 0.000947025 -0.000141467 -0.000399286 12 8 -0.001579072 0.000146079 0.000284503 13 8 0.000119425 0.000079143 0.000019780 14 8 0.000173008 0.000223507 -0.000006845 15 6 0.000493177 0.000469588 -0.000300289 16 1 0.000075545 0.000025133 -0.000031994 17 1 0.000049846 0.000058436 -0.000034432 18 1 0.000016164 0.000060496 -0.000031058 19 6 -0.000470485 0.000145537 0.000026494 20 1 -0.000052930 -0.000017486 0.000026541 21 1 -0.000067891 0.000026975 -0.000010295 22 1 -0.000032161 0.000029969 -0.000008712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001579072 RMS 0.000287144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.006975683 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 16.99864 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885057 2.303614 -0.167307 2 6 0 -2.039240 1.704323 0.145795 3 6 0 0.576120 0.426898 -0.750345 4 6 0 0.396874 1.580620 -0.096459 5 1 0 -3.010943 2.199060 0.116644 6 1 0 -0.180335 0.022584 -1.442371 7 1 0 1.160918 2.012959 0.561029 8 1 0 -0.834486 3.354410 -0.465842 9 6 0 1.708572 -0.493368 -0.547250 10 6 0 -2.067176 0.287185 0.601446 11 8 0 1.745565 -1.666577 -0.844018 12 8 0 -1.894301 -0.151833 1.711918 13 8 0 2.761127 0.125911 0.092406 14 8 0 -2.308196 -0.523394 -0.486027 15 6 0 3.872795 -0.730099 0.474306 16 1 0 3.585203 -1.286538 1.371797 17 1 0 4.128977 -1.414619 -0.342328 18 1 0 4.674619 -0.012658 0.675086 19 6 0 -2.214810 -1.959853 -0.270521 20 1 0 -1.161895 -2.244315 -0.385511 21 1 0 -2.589279 -2.233016 0.722078 22 1 0 -2.838239 -2.371262 -1.070574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337655 0.000000 3 C 2.448884 3.045487 0.000000 4 C 1.473461 2.451253 1.338197 0.000000 5 H 2.147312 1.090789 4.093806 3.470028 0.000000 6 H 2.706570 2.967498 1.102086 2.138253 3.896141 7 H 2.191111 3.241711 2.139458 1.096801 4.199588 8 H 1.093550 2.132678 3.262066 2.190667 2.532012 9 C 3.833324 4.399574 1.473290 2.495033 5.473914 10 C 2.460563 1.488852 2.972182 2.869074 2.186549 11 O 4.810460 5.164053 2.399795 3.594733 6.204062 12 O 3.252581 2.432913 3.535625 3.394276 3.052619 13 O 4.254938 5.053489 2.361160 2.782362 6.133133 14 O 3.181019 2.331150 3.048310 3.449064 2.875556 15 C 5.679106 6.402070 3.702227 4.212746 7.489576 16 H 5.936434 6.487117 4.061272 4.532308 7.565312 17 H 6.244711 6.929139 4.022494 4.791711 8.015471 18 H 6.081508 6.950114 4.361509 4.629570 8.016945 19 C 4.467220 3.691928 3.703525 4.402970 4.252092 20 H 4.561570 4.079678 3.207675 4.140464 4.838876 21 H 4.927108 4.017124 4.388954 4.912325 4.493067 22 H 5.146386 4.327626 4.426070 5.199253 4.725162 6 7 8 9 10 6 H 0.000000 7 H 3.126366 0.000000 8 H 3.533071 2.614497 0.000000 9 C 2.153001 2.794617 4.612934 0.000000 10 C 2.794167 3.660672 3.473686 4.023062 0.000000 11 O 2.630662 3.981828 5.657737 1.210727 4.521453 12 O 3.594112 3.917300 4.261407 4.266284 1.206553 13 O 3.319399 2.518179 4.864491 1.378600 4.857740 14 O 2.395930 4.423140 4.148445 4.017346 1.377580 15 C 4.546212 3.858259 6.302824 2.404887 6.027793 16 H 4.879817 4.173869 6.667006 2.798858 5.917721 17 H 4.673950 4.623171 6.884392 2.597895 6.494547 18 H 5.296739 4.057367 6.556608 3.243859 6.748861 19 C 3.072845 5.279229 5.494073 4.197628 2.414809 20 H 2.686865 4.941233 5.608866 3.366238 2.863933 21 H 3.946591 5.667294 5.975766 4.807191 2.576540 22 H 3.596274 6.154412 6.096232 4.947105 3.233811 11 12 13 14 15 11 O 0.000000 12 O 4.698498 0.000000 13 O 2.263023 4.936899 0.000000 14 O 4.227055 2.267229 5.143366 0.000000 15 C 2.672093 5.926675 1.454101 6.258563 0.000000 16 H 2.904916 5.606086 2.076285 6.226238 1.094451 17 H 2.448638 6.488022 2.105526 6.500163 1.095941 18 H 3.690865 6.651699 2.005036 7.097093 1.094511 19 C 4.012415 2.702170 5.407594 1.455534 6.255078 20 H 2.999555 3.051903 4.608305 2.070188 5.327311 21 H 4.643746 2.407093 5.881145 2.112186 6.639168 22 H 4.643185 3.682274 6.240296 2.009293 7.079411 16 17 18 19 20 16 H 0.000000 17 H 1.802865 0.000000 18 H 1.815214 1.816136 0.000000 19 C 6.065535 6.367579 7.221494 0.000000 20 H 5.151739 5.355706 6.337985 1.096709 0.000000 21 H 6.280301 6.851109 7.595815 1.095489 1.806739 22 H 6.957185 7.070191 8.065568 1.094535 1.815367 21 22 21 H 0.000000 22 H 1.815130 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4438729 0.5738783 0.4747020 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5907586058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000081 0.000161 -0.000077 Rot= 1.000000 0.000025 -0.000045 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221683101463 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=3.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.33D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.37D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.73D-07 Max=5.75D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.13D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.54D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.99D-09 Max=1.64D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189593 -0.000194605 0.000035778 2 6 0.000075502 0.000089808 0.000112474 3 6 0.000001489 -0.000469172 0.000190666 4 6 0.000111843 -0.000329396 -0.000029809 5 1 0.000020441 0.000028984 0.000012373 6 1 -0.000007918 -0.000055968 0.000045729 7 1 0.000020688 -0.000018497 -0.000027994 8 1 0.000030578 -0.000018133 0.000000298 9 6 0.000272518 -0.000206815 -0.000052488 10 6 -0.000377364 0.000102008 0.000168808 11 8 0.000923022 -0.000125774 -0.000390913 12 8 -0.001548169 0.000151057 0.000265159 13 8 0.000131435 0.000075632 0.000017998 14 8 0.000159692 0.000205929 -0.000000204 15 6 0.000485516 0.000451864 -0.000298060 16 1 0.000073923 0.000023923 -0.000032114 17 1 0.000048587 0.000056878 -0.000034246 18 1 0.000016329 0.000058022 -0.000030281 19 6 -0.000473996 0.000136492 0.000036675 20 1 -0.000053641 -0.000017717 0.000027889 21 1 -0.000068203 0.000026801 -0.000009886 22 1 -0.000031865 0.000028680 -0.000007850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548169 RMS 0.000280568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.007080585 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 17.17210 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882684 2.301252 -0.166872 2 6 0 -2.038367 1.705427 0.147079 3 6 0 0.576194 0.421261 -0.748033 4 6 0 0.398233 1.576633 -0.096734 5 1 0 -3.008468 2.203495 0.118345 6 1 0 -0.182094 0.014216 -1.436442 7 1 0 1.164260 2.010546 0.557544 8 1 0 -0.830000 3.351941 -0.465811 9 6 0 1.711937 -0.495674 -0.547847 10 6 0 -2.071865 0.288626 0.603036 11 8 0 1.754010 -1.667881 -0.847654 12 8 0 -1.908416 -0.150593 1.714809 13 8 0 2.762353 0.126699 0.092566 14 8 0 -2.306814 -0.521522 -0.486179 15 6 0 3.878790 -0.724667 0.470625 16 1 0 3.595757 -1.283775 1.367900 17 1 0 4.136381 -1.406763 -0.347599 18 1 0 4.677749 -0.003845 0.670754 19 6 0 -2.220701 -1.958258 -0.269992 20 1 0 -1.168724 -2.247321 -0.381425 21 1 0 -2.599676 -2.229615 0.721418 22 1 0 -2.843250 -2.367248 -1.071990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337601 0.000000 3 C 2.449579 3.047333 0.000000 4 C 1.473343 2.452152 1.338187 0.000000 5 H 2.147060 1.090868 4.095946 3.470566 0.000000 6 H 2.707981 2.968751 1.102086 2.138397 3.898550 7 H 2.190723 3.243208 2.139201 1.096886 4.200212 8 H 1.093658 2.132321 3.262808 2.190089 2.530986 9 C 3.834057 4.403697 1.473349 2.494750 5.478280 10 C 2.461214 1.488739 2.975768 2.872285 2.186064 11 O 4.813484 5.172120 2.400352 3.595676 6.213043 12 O 3.256438 2.432996 3.544840 3.403766 3.049679 13 O 4.252327 5.053936 2.360650 2.779786 6.133199 14 O 3.177760 2.330747 3.044526 3.445461 2.878105 15 C 5.677518 6.404903 3.702083 4.210956 7.492166 16 H 5.938381 6.493773 4.062276 4.533348 7.572201 17 H 6.242840 6.932384 4.022058 4.789294 8.018724 18 H 6.077294 6.949968 4.360783 4.626144 8.015949 19 C 4.465909 3.691853 3.703141 4.402759 4.253419 20 H 4.562605 4.081643 3.209434 4.142346 4.841921 21 H 4.926041 4.016153 4.390055 4.913690 4.492580 22 H 5.143729 4.326736 4.424175 5.197358 4.726086 6 7 8 9 10 6 H 0.000000 7 H 3.126337 0.000000 8 H 3.535861 2.612215 0.000000 9 C 2.153356 2.793382 4.612192 0.000000 10 C 2.793923 3.666004 3.473983 4.031974 0.000000 11 O 2.631468 3.981609 5.658756 1.210670 4.535387 12 O 3.596906 3.930791 4.264484 4.283182 1.206510 13 O 3.319683 2.513759 4.859935 1.378715 4.863791 14 O 2.388399 4.421434 4.145493 4.019307 1.377654 15 C 4.546827 3.854558 6.298280 2.405198 6.037763 16 H 4.880705 4.173896 6.666309 2.799995 5.931222 17 H 4.674825 4.618527 6.879257 2.597713 6.505410 18 H 5.297045 4.051567 6.548922 3.243906 6.756287 19 C 3.067112 5.281494 5.492777 4.204996 2.415122 20 H 2.683478 4.945089 5.610133 3.375525 2.866331 21 H 3.941553 5.672128 5.974532 4.817425 2.575682 22 H 3.589700 6.154722 6.093419 4.952499 3.233328 11 12 13 14 15 11 O 0.000000 12 O 4.720354 0.000000 13 O 2.263026 4.952237 0.000000 14 O 4.234985 2.267301 5.143111 0.000000 15 C 2.672490 5.947210 1.454023 6.262462 0.000000 16 H 2.906587 5.630308 2.076168 6.233697 1.094446 17 H 2.448250 6.509305 2.105517 6.505199 1.095947 18 H 3.690911 6.670019 2.005014 7.098634 1.094518 19 C 4.026952 2.702704 5.413809 1.455459 6.266901 20 H 3.015874 3.055750 4.616710 2.069929 5.340586 21 H 4.661771 2.405618 5.890588 2.112259 6.655696 22 H 4.655561 3.681538 6.244898 2.009388 7.089680 16 17 18 19 20 16 H 0.000000 17 H 1.802869 0.000000 18 H 1.815197 1.816123 0.000000 19 C 6.080198 6.381431 7.231414 0.000000 20 H 5.166124 5.371389 6.349922 1.096646 0.000000 21 H 6.300471 6.869814 7.610357 1.095514 1.806710 22 H 6.970494 7.082551 8.073925 1.094550 1.815297 21 22 21 H 0.000000 22 H 1.815099 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4452765 0.5720535 0.4735965 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4525233132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000077 0.000157 -0.000075 Rot= 1.000000 0.000025 -0.000045 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221790576750 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.15D-04 Max=3.70D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.32D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.79D-05 Max=1.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.36D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.69D-07 Max=5.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.13D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.84D-08 Max=1.53D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=1.63D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184952 -0.000192296 0.000037756 2 6 0.000072937 0.000083132 0.000102570 3 6 0.000013172 -0.000448676 0.000184822 4 6 0.000109724 -0.000321168 -0.000017185 5 1 0.000019929 0.000027732 0.000010650 6 1 -0.000006220 -0.000053275 0.000043184 7 1 0.000019624 -0.000018505 -0.000024758 8 1 0.000029879 -0.000017954 0.000000540 9 6 0.000272840 -0.000195297 -0.000051389 10 6 -0.000371897 0.000097606 0.000160703 11 8 0.000899349 -0.000111117 -0.000382454 12 8 -0.001516644 0.000155642 0.000246380 13 8 0.000142425 0.000072357 0.000016191 14 8 0.000146872 0.000189103 0.000005923 15 6 0.000477728 0.000434810 -0.000295634 16 1 0.000072307 0.000022760 -0.000032207 17 1 0.000047352 0.000055375 -0.000034026 18 1 0.000016461 0.000055647 -0.000029500 19 6 -0.000476613 0.000127936 0.000045931 20 1 -0.000054279 -0.000017870 0.000029113 21 1 -0.000068388 0.000026627 -0.000009561 22 1 -0.000031511 0.000027431 -0.000007049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516644 RMS 0.000274107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 12 Maximum DWI gradient std dev = 0.007202743 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 17.34557 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880313 2.298863 -0.166402 2 6 0 -2.037504 1.706475 0.148271 3 6 0 0.576407 0.415747 -0.745735 4 6 0 0.399600 1.572650 -0.096864 5 1 0 -3.006001 2.207848 0.119835 6 1 0 -0.183596 0.006078 -1.430683 7 1 0 1.167480 2.008043 0.554392 8 1 0 -0.825513 3.349442 -0.465741 9 6 0 1.715381 -0.497899 -0.548445 10 6 0 -2.076590 0.290045 0.604561 11 8 0 1.762433 -1.669076 -0.851294 12 8 0 -1.922566 -0.149282 1.717593 13 8 0 2.763708 0.127473 0.092714 14 8 0 -2.305517 -0.519758 -0.486279 15 6 0 3.884826 -0.719315 0.466890 16 1 0 3.606322 -1.281114 1.363895 17 1 0 4.143777 -1.398943 -0.352965 18 1 0 4.680945 0.004814 0.666433 19 6 0 -2.226760 -1.956730 -0.269342 20 1 0 -1.175750 -2.250440 -0.377069 21 1 0 -2.610363 -2.226182 0.720835 22 1 0 -2.848331 -2.363325 -1.073334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337547 0.000000 3 C 2.450262 3.049222 0.000000 4 C 1.473227 2.453054 1.338177 0.000000 5 H 2.146803 1.090949 4.098107 3.471102 0.000000 6 H 2.709369 2.970087 1.102084 2.138537 3.901008 7 H 2.190337 3.244657 2.138949 1.096970 4.200798 8 H 1.093766 2.131964 3.263486 2.189511 2.529953 9 C 3.834769 4.407813 1.473409 2.494469 5.482619 10 C 2.461872 1.488625 2.979513 2.875516 2.185574 11 O 4.816401 5.180058 2.400894 3.596564 6.221864 12 O 3.260236 2.433068 3.554168 3.413174 3.046756 13 O 4.249819 5.054500 2.360166 2.777316 6.133371 14 O 3.174610 2.330365 3.041048 3.442016 2.880606 15 C 5.676003 6.407806 3.701954 4.209243 7.494814 16 H 5.940365 6.500477 4.063282 4.534408 7.579140 17 H 6.240998 6.935639 4.021629 4.786943 8.021958 18 H 6.073209 6.949942 4.360082 4.622840 8.015065 19 C 4.464704 3.691787 3.703153 4.402731 4.254689 20 H 4.563751 4.083599 3.211623 4.144425 4.844901 21 H 4.925067 4.015195 4.391596 4.915245 4.492032 22 H 5.141168 4.325856 4.422600 5.195618 4.726958 6 7 8 9 10 6 H 0.000000 7 H 3.126307 0.000000 8 H 3.538538 2.609989 0.000000 9 C 2.153706 2.792166 4.611400 0.000000 10 C 2.793972 3.671244 3.474284 4.040956 0.000000 11 O 2.632273 3.981348 5.659650 1.210615 4.549260 12 O 3.599971 3.944043 4.267498 4.300130 1.206471 13 O 3.319951 2.509509 4.855457 1.378827 4.870000 14 O 2.381375 4.419784 4.142649 4.021437 1.377723 15 C 4.547421 3.850988 6.293797 2.405499 6.047830 16 H 4.881599 4.173943 6.665642 2.801095 5.944798 17 H 4.675652 4.614022 6.874134 2.597538 6.516326 18 H 5.297326 4.045976 6.541364 3.243952 6.763836 19 C 3.062000 5.283827 5.491586 4.212667 2.415420 20 H 2.680735 4.949043 5.611524 3.385174 2.868654 21 H 3.937157 5.677012 5.973377 4.828052 2.574845 22 H 3.583654 6.155086 6.090703 4.958103 3.232845 11 12 13 14 15 11 O 0.000000 12 O 4.742170 0.000000 13 O 2.263027 4.967695 0.000000 14 O 4.242922 2.267368 5.143071 0.000000 15 C 2.672865 5.967831 1.453948 6.266475 0.000000 16 H 2.908179 5.654623 2.076058 6.241206 1.094441 17 H 2.447877 6.530650 2.105509 6.510310 1.095952 18 H 3.690951 6.688426 2.004993 7.100322 1.094525 19 C 4.041667 2.703204 5.420310 1.455387 6.278911 20 H 3.032456 3.059446 4.625418 2.069677 5.354068 21 H 4.680096 2.404185 5.900412 2.112330 6.672527 22 H 4.668021 3.680802 6.249697 2.009482 7.100033 16 17 18 19 20 16 H 0.000000 17 H 1.802872 0.000000 18 H 1.815180 1.816110 0.000000 19 C 6.094979 6.395457 7.241528 0.000000 20 H 5.180614 5.387299 6.362070 1.096583 0.000000 21 H 6.320906 6.888815 7.625187 1.095539 1.806681 22 H 6.983825 7.094965 8.082380 1.094565 1.815229 21 22 21 H 0.000000 22 H 1.815070 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4467097 0.5702131 0.4724710 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.3118611251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000073 0.000152 -0.000072 Rot= 1.000000 0.000025 -0.000044 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221895578043 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.14D-04 Max=3.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.31D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.35D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.65D-07 Max=5.81D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.84D-08 Max=1.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=1.61D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180379 -0.000189799 0.000039704 2 6 0.000070462 0.000076782 0.000093257 3 6 0.000023613 -0.000429272 0.000179606 4 6 0.000107711 -0.000312908 -0.000005482 5 1 0.000019426 0.000026518 0.000009037 6 1 -0.000004695 -0.000050753 0.000040881 7 1 0.000018638 -0.000018439 -0.000021802 8 1 0.000029181 -0.000017753 0.000000791 9 6 0.000272573 -0.000184419 -0.000050139 10 6 -0.000366181 0.000093375 0.000152841 11 8 0.000875981 -0.000097488 -0.000373896 12 8 -0.001484597 0.000159809 0.000228214 13 8 0.000152366 0.000069283 0.000014399 14 8 0.000134624 0.000173065 0.000011561 15 6 0.000469808 0.000418444 -0.000293039 16 1 0.000070703 0.000021644 -0.000032274 17 1 0.000046138 0.000053931 -0.000033779 18 1 0.000016556 0.000053373 -0.000028719 19 6 -0.000478305 0.000119879 0.000054260 20 1 -0.000054839 -0.000017948 0.000030214 21 1 -0.000068446 0.000026451 -0.000009321 22 1 -0.000031096 0.000026227 -0.000006313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001484597 RMS 0.000267752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.007340026 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 101 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 17.51903 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877946 2.296450 -0.165895 2 6 0 -2.036650 1.707470 0.149373 3 6 0 0.576751 0.410352 -0.743443 4 6 0 0.400975 1.568676 -0.096854 5 1 0 -3.003542 2.212119 0.121119 6 1 0 -0.184860 -0.001847 -1.425075 7 1 0 1.170589 2.005464 0.551556 8 1 0 -0.821029 3.346916 -0.465631 9 6 0 1.718898 -0.500043 -0.549040 10 6 0 -2.081348 0.291442 0.606022 11 8 0 1.770830 -1.670167 -0.854935 12 8 0 -1.936742 -0.147902 1.720270 13 8 0 2.765185 0.128234 0.092847 14 8 0 -2.304304 -0.518101 -0.486330 15 6 0 3.890902 -0.714042 0.463101 16 1 0 3.616896 -1.278553 1.359782 17 1 0 4.151165 -1.391155 -0.358425 18 1 0 4.684204 0.013324 0.662123 19 6 0 -2.232980 -1.955266 -0.268576 20 1 0 -1.182966 -2.253665 -0.372452 21 1 0 -2.621330 -2.222717 0.720318 22 1 0 -2.853472 -2.359491 -1.074614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337493 0.000000 3 C 2.450932 3.051147 0.000000 4 C 1.473113 2.453958 1.338166 0.000000 5 H 2.146543 1.091031 4.100284 3.471638 0.000000 6 H 2.710732 2.971494 1.102080 2.138672 3.903502 7 H 2.189955 3.246064 2.138702 1.097053 4.201351 8 H 1.093874 2.131607 3.264105 2.188934 2.528914 9 C 3.835462 4.411920 1.473469 2.494192 5.486928 10 C 2.462537 1.488510 2.983402 2.878765 2.185079 11 O 4.819216 5.187868 2.401420 3.597401 6.230526 12 O 3.263974 2.433126 3.563590 3.422499 3.043853 13 O 4.247412 5.055176 2.359707 2.774950 6.133644 14 O 3.171572 2.330004 3.037862 3.438729 2.883058 15 C 5.674558 6.410774 3.701839 4.207605 7.497515 16 H 5.942385 6.507228 4.064289 4.535488 7.586124 17 H 6.239186 6.938904 4.021206 4.784656 8.025171 18 H 6.069250 6.950031 4.359407 4.619656 8.014289 19 C 4.463603 3.691729 3.703544 4.402883 4.255905 20 H 4.565002 4.085543 3.214222 4.146699 4.847817 21 H 4.924188 4.014249 4.393560 4.916986 4.491424 22 H 5.138702 4.324987 4.421327 5.194029 4.727781 6 7 8 9 10 6 H 0.000000 7 H 3.126277 0.000000 8 H 3.541110 2.607816 0.000000 9 C 2.154050 2.790971 4.610562 0.000000 10 C 2.794287 3.676402 3.474589 4.049999 0.000000 11 O 2.633073 3.981051 5.660426 1.210561 4.563067 12 O 3.603279 3.957067 4.270449 4.317114 1.206434 13 O 3.320207 2.505422 4.851056 1.378937 4.876358 14 O 2.374827 4.418197 4.139914 4.023731 1.377788 15 C 4.547996 3.847550 6.289374 2.405791 6.057986 16 H 4.882495 4.174017 6.665004 2.802156 5.958442 17 H 4.676433 4.609654 6.869026 2.597371 6.527289 18 H 5.297586 4.040587 6.533932 3.243996 6.771499 19 C 3.057472 5.286235 5.490499 4.220625 2.415701 20 H 2.678603 4.953099 5.613037 3.395171 2.870900 21 H 3.933365 5.681957 5.972300 4.839055 2.574031 22 H 3.578100 6.155512 6.088084 4.963904 3.232361 11 12 13 14 15 11 O 0.000000 12 O 4.763934 0.000000 13 O 2.263024 4.983259 0.000000 14 O 4.250864 2.267428 5.143239 0.000000 15 C 2.673219 5.988525 1.453876 6.270597 0.000000 16 H 2.909689 5.679016 2.075954 6.248762 1.094435 17 H 2.447522 6.552042 2.105499 6.515493 1.095957 18 H 3.690983 6.706907 2.004973 7.102155 1.094532 19 C 4.056550 2.703670 5.427085 1.455318 6.291099 20 H 3.049291 3.062989 4.634419 2.069432 5.367749 21 H 4.698702 2.402794 5.910603 2.112397 6.689651 22 H 4.680555 3.680068 6.254682 2.009573 7.110461 16 17 18 19 20 16 H 0.000000 17 H 1.802875 0.000000 18 H 1.815164 1.816098 0.000000 19 C 6.109873 6.409649 7.251827 0.000000 20 H 5.195205 5.403432 6.374423 1.096522 0.000000 21 H 6.341595 6.908101 7.640294 1.095562 1.806653 22 H 6.997169 7.107428 8.090925 1.094580 1.815164 21 22 21 H 0.000000 22 H 1.815042 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4481733 0.5683592 0.4713269 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1689773510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000070 0.000148 -0.000070 Rot= 1.000000 0.000025 -0.000044 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221998157060 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.14D-04 Max=3.66D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.30D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.33D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.62D-07 Max=5.85D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.84D-08 Max=1.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.95D-09 Max=1.60D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175874 -0.000187129 0.000041588 2 6 0.000068084 0.000070757 0.000084547 3 6 0.000032873 -0.000410924 0.000174957 4 6 0.000105784 -0.000304646 0.000005285 5 1 0.000018936 0.000025343 0.000007540 6 1 -0.000003330 -0.000048394 0.000038799 7 1 0.000017722 -0.000018309 -0.000019113 8 1 0.000028482 -0.000017529 0.000001046 9 6 0.000271735 -0.000174184 -0.000048741 10 6 -0.000360225 0.000089312 0.000145256 11 8 0.000852886 -0.000084862 -0.000365223 12 8 -0.001452124 0.000163544 0.000210686 13 8 0.000161244 0.000066386 0.000012653 14 8 0.000123003 0.000157833 0.000016731 15 6 0.000461755 0.000402772 -0.000290299 16 1 0.000069113 0.000020578 -0.000032320 17 1 0.000044944 0.000052547 -0.000033504 18 1 0.000016610 0.000051197 -0.000027943 19 6 -0.000479054 0.000112321 0.000061669 20 1 -0.000055319 -0.000017951 0.000031195 21 1 -0.000068378 0.000026273 -0.000009166 22 1 -0.000030615 0.000025067 -0.000005641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452124 RMS 0.000261494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.007493030 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 102 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 17.69250 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875582 2.294015 -0.165351 2 6 0 -2.035805 1.708412 0.150389 3 6 0 0.577216 0.405068 -0.741153 4 6 0 0.402360 1.564712 -0.096709 5 1 0 -3.001092 2.216307 0.122207 6 1 0 -0.185904 -0.009573 -1.419601 7 1 0 1.173596 2.002818 0.549017 8 1 0 -0.816550 3.344367 -0.465476 9 6 0 1.722483 -0.502112 -0.549631 10 6 0 -2.086134 0.292818 0.607419 11 8 0 1.779199 -1.671158 -0.858575 12 8 0 -1.950935 -0.146454 1.722839 13 8 0 2.766779 0.128983 0.092967 14 8 0 -2.303172 -0.516547 -0.486332 15 6 0 3.897014 -0.708845 0.459260 16 1 0 3.627477 -1.276091 1.355562 17 1 0 4.158543 -1.383394 -0.363978 18 1 0 4.687523 0.021689 0.657828 19 6 0 -2.239353 -1.953865 -0.267702 20 1 0 -1.190367 -2.256987 -0.367581 21 1 0 -2.632567 -2.219219 0.719860 22 1 0 -2.858664 -2.355746 -1.075836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337438 0.000000 3 C 2.451589 3.053102 0.000000 4 C 1.473000 2.454864 1.338154 0.000000 5 H 2.146280 1.091114 4.102470 3.472172 0.000000 6 H 2.712069 2.972958 1.102075 2.138801 3.906021 7 H 2.189577 3.247435 2.138460 1.097134 4.201876 8 H 1.093983 2.131249 3.264668 2.188356 2.527867 9 C 3.836136 4.416014 1.473531 2.493918 5.491205 10 C 2.463210 1.488394 2.987420 2.882033 2.184580 11 O 4.821931 5.195552 2.401930 3.598192 6.239031 12 O 3.267650 2.433173 3.573091 3.431740 3.040970 13 O 4.245102 5.055958 2.359273 2.772684 6.134013 14 O 3.168643 2.329666 3.034953 3.435600 2.885464 15 C 5.673181 6.413804 3.701737 4.206040 7.500266 16 H 5.944441 6.514021 4.065292 4.536588 7.593150 17 H 6.237404 6.942175 4.020791 4.782434 8.028362 18 H 6.065412 6.950228 4.358756 4.616586 8.013615 19 C 4.462604 3.691681 3.704292 4.403212 4.257067 20 H 4.566356 4.087475 3.217210 4.149161 4.850668 21 H 4.923401 4.013316 4.395924 4.918912 4.490757 22 H 5.136329 4.324130 4.420336 5.192587 4.728558 6 7 8 9 10 6 H 0.000000 7 H 3.126246 0.000000 8 H 3.543583 2.605692 0.000000 9 C 2.154387 2.789799 4.609682 0.000000 10 C 2.794840 3.681488 3.474896 4.059094 0.000000 11 O 2.633865 3.980725 5.661089 1.210508 4.576805 12 O 3.606799 3.969877 4.273334 4.334122 1.206400 13 O 3.320451 2.501494 4.846731 1.379046 4.882855 14 O 2.368721 4.416680 4.137286 4.026179 1.377850 15 C 4.548551 3.844240 6.285010 2.406073 6.068225 16 H 4.883387 4.174122 6.664397 2.803178 5.972147 17 H 4.677172 4.605421 6.863933 2.597213 6.538294 18 H 5.297827 4.035393 6.526623 3.244039 6.779269 19 C 3.053490 5.288723 5.489513 4.228855 2.415967 20 H 2.677044 4.957259 5.614667 3.405499 2.873070 21 H 3.930139 5.686973 5.971300 4.850415 2.573239 22 H 3.573003 6.156001 6.085561 4.969885 3.231879 11 12 13 14 15 11 O 0.000000 12 O 4.785637 0.000000 13 O 2.263018 4.998917 0.000000 14 O 4.258808 2.267483 5.143608 0.000000 15 C 2.673551 6.009278 1.453808 6.274826 0.000000 16 H 2.911118 5.703477 2.075856 6.256363 1.094430 17 H 2.447184 6.573472 2.105490 6.520748 1.095962 18 H 3.691010 6.725447 2.004953 7.104127 1.094538 19 C 4.071587 2.704103 5.434123 1.455252 6.303456 20 H 3.066365 3.066377 4.643701 2.069195 5.381622 21 H 4.717575 2.401446 5.921147 2.112461 6.707054 22 H 4.693148 3.679338 6.259839 2.009661 7.120955 16 17 18 19 20 16 H 0.000000 17 H 1.802876 0.000000 18 H 1.815148 1.816086 0.000000 19 C 6.124871 6.424000 7.262302 0.000000 20 H 5.209894 5.419780 6.386973 1.096462 0.000000 21 H 6.362527 6.927660 7.655666 1.095586 1.806625 22 H 7.010519 7.119930 8.099551 1.094594 1.815101 21 22 21 H 0.000000 22 H 1.815016 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4496682 0.5664936 0.4701655 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0240804732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000066 0.000144 -0.000068 Rot= 1.000000 0.000024 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222098359344 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.13D-04 Max=3.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.29D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.78D-05 Max=1.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.32D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.58D-07 Max=5.88D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.84D-08 Max=1.50D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=1.59D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171435 -0.000184307 0.000043377 2 6 0.000065810 0.000065067 0.000076447 3 6 0.000041027 -0.000393601 0.000170810 4 6 0.000103922 -0.000296405 0.000015119 5 1 0.000018459 0.000024210 0.000006162 6 1 -0.000002112 -0.000046184 0.000036918 7 1 0.000016872 -0.000018122 -0.000016677 8 1 0.000027783 -0.000017288 0.000001302 9 6 0.000270319 -0.000164577 -0.000047198 10 6 -0.000354043 0.000085399 0.000137969 11 8 0.000830041 -0.000073214 -0.000356424 12 8 -0.001419313 0.000166839 0.000193816 13 8 0.000169072 0.000063645 0.000010971 14 8 0.000112052 0.000143423 0.000021460 15 6 0.000453565 0.000387786 -0.000287433 16 1 0.000067538 0.000019564 -0.000032349 17 1 0.000043768 0.000051223 -0.000033205 18 1 0.000016624 0.000049118 -0.000027175 19 6 -0.000478851 0.000105256 0.000068178 20 1 -0.000055718 -0.000017876 0.000032056 21 1 -0.000068184 0.000026090 -0.000009094 22 1 -0.000030067 0.000023953 -0.000005030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419313 RMS 0.000255323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.007661636 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 103 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 17.86596 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873223 2.291561 -0.164770 2 6 0 -2.034969 1.709303 0.151323 3 6 0 0.577793 0.399889 -0.738860 4 6 0 0.403754 1.560762 -0.096435 5 1 0 -2.998650 2.220416 0.123106 6 1 0 -0.186745 -0.017114 -1.414245 7 1 0 1.176511 2.000117 0.546755 8 1 0 -0.812076 3.341796 -0.465276 9 6 0 1.726130 -0.504109 -0.550216 10 6 0 -2.090945 0.294173 0.608754 11 8 0 1.787538 -1.672054 -0.862211 12 8 0 -1.965136 -0.144941 1.725301 13 8 0 2.768485 0.129720 0.093073 14 8 0 -2.302120 -0.515095 -0.486289 15 6 0 3.903160 -0.703720 0.455367 16 1 0 3.638062 -1.273727 1.351235 17 1 0 4.165911 -1.375658 -0.369622 18 1 0 4.690896 0.029916 0.653549 19 6 0 -2.245870 -1.952523 -0.266726 20 1 0 -1.197945 -2.260399 -0.362465 21 1 0 -2.644063 -2.215689 0.719451 22 1 0 -2.863897 -2.352087 -1.077008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337384 0.000000 3 C 2.452233 3.055081 0.000000 4 C 1.472890 2.455772 1.338142 0.000000 5 H 2.146014 1.091198 4.104662 3.472707 0.000000 6 H 2.713378 2.974467 1.102069 2.138926 3.908554 7 H 2.189204 3.248775 2.138223 1.097215 4.202377 8 H 1.094092 2.130891 3.265180 2.187778 2.526815 9 C 3.836792 4.420093 1.473593 2.493649 5.495447 10 C 2.463889 1.488277 2.991556 2.885318 2.184077 11 O 4.824553 5.203113 2.402425 3.598940 6.247380 12 O 3.271266 2.433208 3.582655 3.440898 3.038106 13 O 4.242885 5.056842 2.358863 2.770514 6.134473 14 O 3.165823 2.329348 3.032307 3.432626 2.887825 15 C 5.671870 6.416892 3.701648 4.204546 7.503063 16 H 5.946531 6.520854 4.066292 4.537711 7.600215 17 H 6.235650 6.945451 4.020385 4.780274 8.031529 18 H 6.061691 6.950528 4.358130 4.613627 8.013038 19 C 4.461705 3.691641 3.705379 4.403712 4.258176 20 H 4.567807 4.089391 3.220567 4.151804 4.853454 21 H 4.922705 4.012396 4.398667 4.921019 4.490032 22 H 5.134046 4.323287 4.419610 5.191286 4.729293 6 7 8 9 10 6 H 0.000000 7 H 3.126214 0.000000 8 H 3.545964 2.603610 0.000000 9 C 2.154717 2.788651 4.608763 0.000000 10 C 2.795604 3.686510 3.475206 4.068234 0.000000 11 O 2.634647 3.980374 5.661647 1.210457 4.590470 12 O 3.610507 3.982485 4.276156 4.351140 1.206369 13 O 3.320686 2.497719 4.842480 1.379153 4.889482 14 O 2.363027 4.415240 4.134765 4.028773 1.377907 15 C 4.549088 3.841056 6.280704 2.406346 6.078538 16 H 4.884271 4.174264 6.663820 2.804159 5.985909 17 H 4.677873 4.601317 6.858854 2.597064 6.549336 18 H 5.298054 4.030385 6.519434 3.244082 6.787136 19 C 3.050017 5.291296 5.488626 4.237341 2.416218 20 H 2.676022 4.961524 5.616410 3.416141 2.875161 21 H 3.927442 5.692067 5.970377 4.862113 2.572469 22 H 3.568329 6.156556 6.083132 4.976031 3.231399 11 12 13 14 15 11 O 0.000000 12 O 4.807271 0.000000 13 O 2.263009 5.014656 0.000000 14 O 4.266752 2.267532 5.144170 0.000000 15 C 2.673862 6.030080 1.453742 6.279156 0.000000 16 H 2.912463 5.727993 2.075764 6.264006 1.094425 17 H 2.446866 6.594930 2.105480 6.526071 1.095967 18 H 3.691032 6.744034 2.004934 7.106233 1.094544 19 C 4.086765 2.704503 5.441411 1.455188 6.315972 20 H 3.083667 3.069611 4.653251 2.068966 5.395681 21 H 4.736695 2.400140 5.932029 2.112523 6.724724 22 H 4.705788 3.678614 6.265157 2.009747 7.131504 16 17 18 19 20 16 H 0.000000 17 H 1.802876 0.000000 18 H 1.815134 1.816074 0.000000 19 C 6.139969 6.438501 7.272943 0.000000 20 H 5.224677 5.436338 6.399709 1.096404 0.000000 21 H 6.383692 6.947480 7.671291 1.095609 1.806599 22 H 7.023866 7.132462 8.108247 1.094607 1.815042 21 22 21 H 0.000000 22 H 1.814992 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4511951 0.5646183 0.4689883 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8773790549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000063 0.000140 -0.000066 Rot= 1.000000 0.000024 -0.000044 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222196224194 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.59D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.13D-04 Max=3.63D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.28D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.31D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.54D-07 Max=5.92D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.84D-08 Max=1.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=1.57D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167045 -0.000181351 0.000045077 2 6 0.000063644 0.000059677 0.000068958 3 6 0.000048138 -0.000377210 0.000167070 4 6 0.000102103 -0.000288222 0.000024053 5 1 0.000017996 0.000023111 0.000004889 6 1 -0.000001035 -0.000044120 0.000035220 7 1 0.000016087 -0.000017887 -0.000014483 8 1 0.000027088 -0.000017029 0.000001550 9 6 0.000268395 -0.000155595 -0.000045547 10 6 -0.000347644 0.000081662 0.000130998 11 8 0.000807411 -0.000062497 -0.000347475 12 8 -0.001386244 0.000169690 0.000177615 13 8 0.000175857 0.000061031 0.000009370 14 8 0.000101775 0.000129835 0.000025782 15 6 0.000445237 0.000373472 -0.000284445 16 1 0.000065984 0.000018599 -0.000032361 17 1 0.000042605 0.000049960 -0.000032885 18 1 0.000016592 0.000047134 -0.000026416 19 6 -0.000477683 0.000098680 0.000073809 20 1 -0.000056034 -0.000017737 0.000032805 21 1 -0.000067870 0.000025906 -0.000009102 22 1 -0.000029449 0.000022888 -0.000004482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386244 RMS 0.000249226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.007846520 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 104 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 18.03943 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870867 2.289089 -0.164152 2 6 0 -2.034141 1.710144 0.152179 3 6 0 0.578476 0.394809 -0.736560 4 6 0 0.405158 1.556826 -0.096038 5 1 0 -2.996216 2.224444 0.123825 6 1 0 -0.187402 -0.024485 -1.408992 7 1 0 1.179341 1.997371 0.544754 8 1 0 -0.807610 3.339207 -0.465030 9 6 0 1.729835 -0.506037 -0.550791 10 6 0 -2.095778 0.295507 0.610027 11 8 0 1.795844 -1.672859 -0.865839 12 8 0 -1.979339 -0.143362 1.727654 13 8 0 2.770297 0.130446 0.093164 14 8 0 -2.301144 -0.513741 -0.486201 15 6 0 3.909338 -0.698664 0.451422 16 1 0 3.648651 -1.271458 1.346801 17 1 0 4.173269 -1.367940 -0.375357 18 1 0 4.694321 0.038011 0.649287 19 6 0 -2.252524 -1.951237 -0.265657 20 1 0 -1.205691 -2.263892 -0.357112 21 1 0 -2.655807 -2.212127 0.719080 22 1 0 -2.869160 -2.348512 -1.078138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337329 0.000000 3 C 2.452863 3.057078 0.000000 4 C 1.472782 2.456684 1.338130 0.000000 5 H 2.145745 1.091283 4.106854 3.473240 0.000000 6 H 2.714659 2.976010 1.102062 2.139046 3.911093 7 H 2.188835 3.250090 2.137992 1.097294 4.202859 8 H 1.094202 2.130533 3.265645 2.187200 2.525756 9 C 3.837430 4.424154 1.473656 2.493386 5.499654 10 C 2.464574 1.488160 2.995795 2.888621 2.183570 11 O 4.827084 5.210552 2.402905 3.599648 6.255578 12 O 3.274823 2.433231 3.592269 3.449974 3.035262 13 O 4.240758 5.057821 2.358477 2.768437 6.135018 14 O 3.163110 2.329052 3.029910 3.429802 2.890141 15 C 5.670622 6.420034 3.701571 4.203121 7.505901 16 H 5.948656 6.527725 4.067285 4.538856 7.607316 17 H 6.233921 6.948729 4.019987 4.778173 8.034670 18 H 6.058081 6.950924 4.357529 4.610773 8.012550 19 C 4.460901 3.691610 3.706783 4.404378 4.259235 20 H 4.569352 4.091291 3.224271 4.154621 4.856176 21 H 4.922098 4.011490 4.401771 4.923304 4.489250 22 H 5.131851 4.322456 4.419127 5.190120 4.729988 6 7 8 9 10 6 H 0.000000 7 H 3.126181 0.000000 8 H 3.548259 2.601569 0.000000 9 C 2.155041 2.787528 4.607807 0.000000 10 C 2.796557 3.691477 3.475519 4.077412 0.000000 11 O 2.635416 3.980005 5.662104 1.210407 4.604060 12 O 3.614378 3.994904 4.278914 4.368160 1.206340 13 O 3.320913 2.494089 4.838300 1.379258 4.896231 14 O 2.357716 4.413879 4.132348 4.031504 1.377960 15 C 4.549608 3.837993 6.276454 2.406609 6.088920 16 H 4.885144 4.174447 6.663274 2.805098 5.999723 17 H 4.678539 4.597339 6.853789 2.596926 6.560411 18 H 5.298267 4.025556 6.512360 3.244126 6.795093 19 C 3.047018 5.293955 5.487834 4.246067 2.416454 20 H 2.675502 4.965894 5.618259 3.427080 2.877175 21 H 3.925238 5.697247 5.969527 4.874132 2.571722 22 H 3.564042 6.157178 6.080793 4.982325 3.230923 11 12 13 14 15 11 O 0.000000 12 O 4.828828 0.000000 13 O 2.262997 5.030465 0.000000 14 O 4.274692 2.267575 5.144916 0.000000 15 C 2.674152 6.050921 1.453680 6.283584 0.000000 16 H 2.913724 5.752558 2.075679 6.271690 1.094419 17 H 2.446569 6.616407 2.105470 6.531460 1.095972 18 H 3.691050 6.762656 2.004915 7.108467 1.094549 19 C 4.102072 2.704871 5.448934 1.455128 6.328640 20 H 3.101183 3.072690 4.663056 2.068746 5.409916 21 H 4.756046 2.398878 5.943234 2.112582 6.742651 22 H 4.718458 3.677899 6.270619 2.009830 7.142100 16 17 18 19 20 16 H 0.000000 17 H 1.802876 0.000000 18 H 1.815120 1.816064 0.000000 19 C 6.155159 6.453146 7.283741 0.000000 20 H 5.239549 5.453098 6.412623 1.096347 0.000000 21 H 6.405082 6.967548 7.687156 1.095631 1.806572 22 H 7.037203 7.145015 8.117003 1.094621 1.814985 21 22 21 H 0.000000 22 H 1.814969 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4527550 0.5627351 0.4677967 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.7290773822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000059 0.000136 -0.000065 Rot= 1.000000 0.000024 -0.000044 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222291784894 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.12D-04 Max=3.61D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.27D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.30D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.51D-07 Max=5.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.15D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.84D-08 Max=1.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.92D-09 Max=1.56D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162709 -0.000178274 0.000046651 2 6 0.000061575 0.000054595 0.000062068 3 6 0.000054290 -0.000361720 0.000163679 4 6 0.000100314 -0.000280110 0.000032106 5 1 0.000017549 0.000022052 0.000003730 6 1 -0.000000081 -0.000042184 0.000033680 7 1 0.000015355 -0.000017613 -0.000012508 8 1 0.000026394 -0.000016756 0.000001793 9 6 0.000265967 -0.000147178 -0.000043774 10 6 -0.000341034 0.000078081 0.000124360 11 8 0.000784979 -0.000052702 -0.000338379 12 8 -0.001352995 0.000172101 0.000162081 13 8 0.000181633 0.000058527 0.000007848 14 8 0.000092190 0.000117059 0.000029717 15 6 0.000436764 0.000359809 -0.000281350 16 1 0.000064447 0.000017685 -0.000032359 17 1 0.000041456 0.000048757 -0.000032541 18 1 0.000016518 0.000045241 -0.000025666 19 6 -0.000475567 0.000092572 0.000078600 20 1 -0.000056268 -0.000017528 0.000033444 21 1 -0.000067437 0.000025716 -0.000009190 22 1 -0.000028760 0.000021869 -0.000003992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001352995 RMS 0.000243194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.008048179 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 105 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 18.21289 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868515 2.286600 -0.163497 2 6 0 -2.033320 1.710936 0.152960 3 6 0 0.579255 0.389821 -0.734248 4 6 0 0.406571 1.552906 -0.095523 5 1 0 -2.993790 2.228395 0.124374 6 1 0 -0.187888 -0.031698 -1.403828 7 1 0 1.182096 1.994586 0.542994 8 1 0 -0.803153 3.336600 -0.464736 9 6 0 1.733591 -0.507901 -0.551355 10 6 0 -2.100629 0.296822 0.611240 11 8 0 1.804115 -1.673580 -0.869458 12 8 0 -1.993539 -0.141722 1.729902 13 8 0 2.772209 0.131162 0.093243 14 8 0 -2.300241 -0.512483 -0.486071 15 6 0 3.915545 -0.693672 0.447426 16 1 0 3.659244 -1.269282 1.342259 17 1 0 4.180618 -1.360234 -0.381183 18 1 0 4.697792 0.045981 0.645042 19 6 0 -2.259305 -1.950002 -0.264501 20 1 0 -1.213598 -2.267458 -0.351527 21 1 0 -2.667790 -2.208532 0.718737 22 1 0 -2.874441 -2.345020 -1.079234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337275 0.000000 3 C 2.453480 3.059089 0.000000 4 C 1.472675 2.457598 1.338117 0.000000 5 H 2.145472 1.091368 4.109043 3.473773 0.000000 6 H 2.715913 2.977580 1.102054 2.139162 3.913631 7 H 2.188471 3.251381 2.137764 1.097372 4.203324 8 H 1.094311 2.130175 3.266067 2.186622 2.524691 9 C 3.838050 4.428196 1.473719 2.493129 5.503823 10 C 2.465266 1.488042 3.000127 2.891939 2.183060 11 O 4.829530 5.217873 2.403370 3.600321 6.263626 12 O 3.278321 2.433242 3.601922 3.458970 3.032437 13 O 4.238715 5.058889 2.358113 2.766448 6.135642 14 O 3.160500 2.328776 3.027745 3.427126 2.892415 15 C 5.669433 6.423226 3.701505 4.201762 7.508778 16 H 5.950815 6.534631 4.068272 4.540027 7.614450 17 H 6.232217 6.952008 4.019598 4.776130 8.037784 18 H 6.054576 6.951409 4.356951 4.608019 8.012145 19 C 4.460190 3.691586 3.708484 4.405203 4.260245 20 H 4.570983 4.093174 3.228301 4.157604 4.858833 21 H 4.921579 4.010596 4.405213 4.925762 4.488414 22 H 5.129738 4.321639 4.418866 5.189080 4.730649 6 7 8 9 10 6 H 0.000000 7 H 3.126148 0.000000 8 H 3.550476 2.599564 0.000000 9 C 2.155357 2.786430 4.606817 0.000000 10 C 2.797678 3.696396 3.475833 4.086618 0.000000 11 O 2.636173 3.979619 5.662468 1.210359 4.617573 12 O 3.618389 4.007146 4.281609 4.385170 1.206314 13 O 3.321133 2.490600 4.834189 1.379361 4.903092 14 O 2.352757 4.412601 4.130033 4.034364 1.378010 15 C 4.550111 3.835050 6.272259 2.406864 6.099365 16 H 4.886004 4.174676 6.662759 2.805995 6.013584 17 H 4.679173 4.593480 6.848737 2.596800 6.571514 18 H 5.298470 4.020895 6.505396 3.244170 6.803131 19 C 3.044457 5.296703 5.487133 4.255015 2.416675 20 H 2.675452 4.970366 5.620209 3.438299 2.879111 21 H 3.923493 5.702518 5.968749 4.886454 2.570997 22 H 3.560110 6.157864 6.078540 4.988749 3.230452 11 12 13 14 15 11 O 0.000000 12 O 4.850303 0.000000 13 O 2.262983 5.046333 0.000000 14 O 4.282625 2.267613 5.145837 0.000000 15 C 2.674422 6.071792 1.453620 6.288103 0.000000 16 H 2.914901 5.777163 2.075600 6.279411 1.094414 17 H 2.446295 6.637896 2.105459 6.536912 1.095976 18 H 3.691066 6.781303 2.004896 7.110821 1.094555 19 C 4.117495 2.705208 5.456680 1.455070 6.341448 20 H 3.118901 3.075615 4.673100 2.068534 5.424319 21 H 4.775613 2.397660 5.954747 2.112638 6.760821 22 H 4.731144 3.677194 6.276212 2.009910 7.152730 16 17 18 19 20 16 H 0.000000 17 H 1.802875 0.000000 18 H 1.815107 1.816053 0.000000 19 C 6.170435 6.467924 7.294684 0.000000 20 H 5.254508 5.470055 6.425706 1.096291 0.000000 21 H 6.426689 6.987856 7.703251 1.095652 1.806547 22 H 7.050523 7.157579 8.125806 1.094634 1.814930 21 22 21 H 0.000000 22 H 1.814947 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4543485 0.5608457 0.4665918 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.5793742368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000056 0.000133 -0.000063 Rot= 1.000000 0.000024 -0.000044 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222385068964 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.12D-04 Max=3.59D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.26D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.77D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.28D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.47D-07 Max=5.99D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.15D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 8 RMS=1.84D-08 Max=1.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.90D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158425 -0.000175097 0.000048086 2 6 0.000059607 0.000049838 0.000055760 3 6 0.000059578 -0.000347092 0.000160572 4 6 0.000098536 -0.000272081 0.000039310 5 1 0.000017116 0.000021037 0.000002688 6 1 0.000000762 -0.000040365 0.000032282 7 1 0.000014673 -0.000017301 -0.000010736 8 1 0.000025701 -0.000016471 0.000002029 9 6 0.000263028 -0.000139319 -0.000041907 10 6 -0.000334246 0.000074619 0.000118057 11 8 0.000762720 -0.000043778 -0.000329126 12 8 -0.001319625 0.000174079 0.000147219 13 8 0.000186452 0.000056132 0.000006404 14 8 0.000083310 0.000105090 0.000033298 15 6 0.000428146 0.000346769 -0.000278151 16 1 0.000062925 0.000016824 -0.000032344 17 1 0.000040318 0.000047609 -0.000032176 18 1 0.000016403 0.000043432 -0.000024926 19 6 -0.000472521 0.000086913 0.000082591 20 1 -0.000056421 -0.000017246 0.000033977 21 1 -0.000066886 0.000025517 -0.000009353 22 1 -0.000028001 0.000020892 -0.000003554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319625 RMS 0.000237216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.008267937 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 106 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 18.38636 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866168 2.284097 -0.162805 2 6 0 -2.032505 1.711682 0.153673 3 6 0 0.580123 0.384919 -0.731922 4 6 0 0.407995 1.549003 -0.094898 5 1 0 -2.991372 2.232270 0.124764 6 1 0 -0.188220 -0.038768 -1.398739 7 1 0 1.184782 1.991771 0.541458 8 1 0 -0.798705 3.333978 -0.464394 9 6 0 1.737394 -0.509706 -0.551906 10 6 0 -2.105495 0.298118 0.612396 11 8 0 1.812350 -1.674220 -0.873063 12 8 0 -2.007730 -0.140021 1.732044 13 8 0 2.774216 0.131869 0.093307 14 8 0 -2.299408 -0.511316 -0.485901 15 6 0 3.921778 -0.688740 0.443380 16 1 0 3.669840 -1.267197 1.337609 17 1 0 4.187956 -1.352535 -0.387101 18 1 0 4.701307 0.053834 0.640815 19 6 0 -2.266204 -1.948815 -0.263266 20 1 0 -1.221659 -2.271089 -0.345719 21 1 0 -2.680002 -2.204905 0.718411 22 1 0 -2.879728 -2.341606 -1.080306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337221 0.000000 3 C 2.454084 3.061111 0.000000 4 C 1.472571 2.458514 1.338103 0.000000 5 H 2.145198 1.091455 4.111227 3.474305 0.000000 6 H 2.717139 2.979168 1.102046 2.139273 3.916163 7 H 2.188113 3.252655 2.137542 1.097448 4.203776 8 H 1.094421 2.129816 3.266449 2.186043 2.523619 9 C 3.838654 4.432216 1.473783 2.492878 5.507953 10 C 2.465964 1.487923 3.004541 2.895273 2.182546 11 O 4.831894 5.225077 2.403821 3.600961 6.271528 12 O 3.281762 2.433243 3.611603 3.467888 3.029631 13 O 4.236753 5.060041 2.357771 2.764542 6.136341 14 O 3.157990 2.328521 3.025799 3.424592 2.894649 15 C 5.668302 6.426464 3.701451 4.200466 7.511688 16 H 5.953007 6.541572 4.069250 4.541222 7.621614 17 H 6.230535 6.955285 4.019217 4.774140 8.040869 18 H 6.051169 6.951977 4.356396 4.605359 8.011816 19 C 4.459566 3.691570 3.710462 4.406179 4.261209 20 H 4.572696 4.095037 3.232638 4.160744 4.861428 21 H 4.921145 4.009717 4.408975 4.928389 4.487526 22 H 5.127704 4.320836 4.418809 5.188158 4.731279 6 7 8 9 10 6 H 0.000000 7 H 3.126114 0.000000 8 H 3.552619 2.597591 0.000000 9 C 2.155667 2.785356 4.605796 0.000000 10 C 2.798946 3.701272 3.476150 4.095848 0.000000 11 O 2.636915 3.979221 5.662744 1.210312 4.631005 12 O 3.622523 4.019225 4.284244 4.402164 1.206290 13 O 3.321347 2.487243 4.830145 1.379462 4.910058 14 O 2.348125 4.411405 4.127815 4.037342 1.378057 15 C 4.550599 3.832219 6.268116 2.407110 6.109867 16 H 4.886846 4.174954 6.662276 2.806849 6.027490 17 H 4.679777 4.589734 6.843696 2.596685 6.582642 18 H 5.298663 4.016393 6.498535 3.244216 6.811243 19 C 3.042301 5.299538 5.486520 4.264170 2.416882 20 H 2.675838 4.974939 5.622255 3.449780 2.880968 21 H 3.922174 5.707886 5.968042 4.899061 2.570296 22 H 3.556498 6.158613 6.076368 4.995286 3.229987 11 12 13 14 15 11 O 0.000000 12 O 4.871690 0.000000 13 O 2.262966 5.062251 0.000000 14 O 4.290547 2.267646 5.146924 0.000000 15 C 2.674674 6.092686 1.453564 6.292710 0.000000 16 H 2.915991 5.801802 2.075527 6.287167 1.094409 17 H 2.446047 6.659391 2.105447 6.542423 1.095980 18 H 3.691080 6.799966 2.004877 7.113289 1.094560 19 C 4.133020 2.705514 5.464634 1.455016 6.354389 20 H 3.136806 3.078386 4.683371 2.068331 5.438883 21 H 4.795377 2.396486 5.966553 2.112691 6.779225 22 H 4.743832 3.676502 6.281920 2.009987 7.163384 16 17 18 19 20 16 H 0.000000 17 H 1.802872 0.000000 18 H 1.815095 1.816044 0.000000 19 C 6.185792 6.482828 7.305763 0.000000 20 H 5.269549 5.487202 6.438947 1.096237 0.000000 21 H 6.448503 7.008390 7.719562 1.095674 1.806521 22 H 7.063816 7.170143 8.134646 1.094646 1.814878 21 22 21 H 0.000000 22 H 1.814927 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4559766 0.5589519 0.4653752 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.4284615448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000053 0.000130 -0.000062 Rot= 1.000000 0.000023 -0.000043 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222476098683 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.99D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.11D-04 Max=3.57D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.24D-05 Max=8.60D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.27D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.44D-07 Max=6.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 7 RMS=1.84D-08 Max=1.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=1.54D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154180 -0.000171826 0.000049387 2 6 0.000057732 0.000045364 0.000050023 3 6 0.000064050 -0.000333233 0.000157676 4 6 0.000096755 -0.000264157 0.000045711 5 1 0.000016697 0.000020057 0.000001749 6 1 0.000001502 -0.000038656 0.000031004 7 1 0.000014036 -0.000016964 -0.000009152 8 1 0.000025011 -0.000016176 0.000002253 9 6 0.000259650 -0.000131987 -0.000039964 10 6 -0.000327282 0.000071303 0.000112097 11 8 0.000740614 -0.000035687 -0.000319704 12 8 -0.001286196 0.000175630 0.000133014 13 8 0.000190347 0.000053823 0.000005025 14 8 0.000075113 0.000093908 0.000036550 15 6 0.000419379 0.000334320 -0.000274847 16 1 0.000061419 0.000016012 -0.000032317 17 1 0.000039189 0.000046514 -0.000031788 18 1 0.000016245 0.000041703 -0.000024196 19 6 -0.000468553 0.000081684 0.000085822 20 1 -0.000056493 -0.000016902 0.000034409 21 1 -0.000066222 0.000025312 -0.000009587 22 1 -0.000027172 0.000019959 -0.000003166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286196 RMS 0.000231285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.008506933 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 107 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 18.55983 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863825 2.281579 -0.162077 2 6 0 -2.031696 1.712382 0.154321 3 6 0 0.581073 0.380096 -0.729579 4 6 0 0.409428 1.545118 -0.094169 5 1 0 -2.988959 2.236072 0.125006 6 1 0 -0.188410 -0.045705 -1.393715 7 1 0 1.187407 1.988932 0.540130 8 1 0 -0.794268 3.331342 -0.464004 9 6 0 1.741240 -0.511454 -0.552441 10 6 0 -2.110374 0.299396 0.613496 11 8 0 1.820545 -1.674786 -0.876651 12 8 0 -2.021909 -0.138261 1.734083 13 8 0 2.776311 0.132565 0.093358 14 8 0 -2.298639 -0.510238 -0.485691 15 6 0 3.928037 -0.683864 0.439281 16 1 0 3.680441 -1.265201 1.332849 17 1 0 4.195284 -1.344837 -0.393109 18 1 0 4.704860 0.061577 0.636607 19 6 0 -2.273213 -1.947672 -0.261959 20 1 0 -1.229864 -2.274776 -0.339694 21 1 0 -2.692432 -2.201245 0.718093 22 1 0 -2.885009 -2.338268 -1.081360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337167 0.000000 3 C 2.454674 3.063140 0.000000 4 C 1.472467 2.459433 1.338090 0.000000 5 H 2.144920 1.091542 4.113404 3.474837 0.000000 6 H 2.718339 2.980770 1.102037 2.139380 3.918685 7 H 2.187759 3.253913 2.137324 1.097523 4.204217 8 H 1.094532 2.129456 3.266794 2.185465 2.522542 9 C 3.839242 4.436214 1.473847 2.492633 5.512042 10 C 2.466667 1.487804 3.009027 2.898623 2.182029 11 O 4.834179 5.232167 2.404259 3.601571 6.279288 12 O 3.285149 2.433233 3.621303 3.476732 3.026842 13 O 4.234867 5.061271 2.357449 2.762717 6.137107 14 O 3.155576 2.328286 3.024056 3.422193 2.896845 15 C 5.667223 6.429744 3.701406 4.199230 7.514627 16 H 5.955233 6.548544 4.070220 4.542443 7.628807 17 H 6.228873 6.958559 4.018847 4.772202 8.043923 18 H 6.047855 6.952620 4.355862 4.602788 8.011555 19 C 4.459026 3.691560 3.712697 4.407301 4.262129 20 H 4.574484 4.096879 3.237259 4.164031 4.863961 21 H 4.920794 4.008851 4.413038 4.931180 4.486587 22 H 5.125744 4.320048 4.418933 5.187345 4.731882 6 7 8 9 10 6 H 0.000000 7 H 3.126080 0.000000 8 H 3.554697 2.595648 0.000000 9 C 2.155970 2.784308 4.604747 0.000000 10 C 2.800345 3.706113 3.476469 4.105096 0.000000 11 O 2.637643 3.978814 5.662936 1.210266 4.644357 12 O 3.626762 4.031151 4.286820 4.419135 1.206269 13 O 3.321556 2.484012 4.826164 1.379562 4.917119 14 O 2.343793 4.410292 4.125692 4.040430 1.378101 15 C 4.551071 3.829498 6.264021 2.407347 6.120421 16 H 4.887670 4.175284 6.661824 2.807660 6.041437 17 H 4.680355 4.586096 6.838662 2.596584 6.593791 18 H 5.298849 4.012041 6.491772 3.244263 6.819421 19 C 3.040519 5.302460 5.485990 4.273515 2.417075 20 H 2.676629 4.979608 5.624389 3.461506 2.882747 21 H 3.921251 5.713353 5.967402 4.911934 2.569618 22 H 3.553175 6.159420 6.074273 5.001917 3.229530 11 12 13 14 15 11 O 0.000000 12 O 4.892985 0.000000 13 O 2.262946 5.078212 0.000000 14 O 4.298453 2.267674 5.148166 0.000000 15 C 2.674907 6.113595 1.453510 6.297397 0.000000 16 H 2.916995 5.826472 2.075461 6.294955 1.094404 17 H 2.445826 6.680888 2.105434 6.547990 1.095984 18 H 3.691094 6.818637 2.004859 7.115864 1.094565 19 C 4.148635 2.705791 5.472781 1.454963 6.367452 20 H 3.154886 3.081004 4.693854 2.068137 5.453599 21 H 4.815323 2.395358 5.978638 2.112741 6.797852 22 H 4.756506 3.675825 6.287728 2.010060 7.174050 16 17 18 19 20 16 H 0.000000 17 H 1.802869 0.000000 18 H 1.815083 1.816035 0.000000 19 C 6.201223 6.497851 7.316967 0.000000 20 H 5.284669 5.504532 6.452337 1.096183 0.000000 21 H 6.470519 7.029142 7.736080 1.095694 1.806496 22 H 7.077076 7.182697 8.143511 1.094659 1.814829 21 22 21 H 0.000000 22 H 1.814908 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4576400 0.5570551 0.4641480 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2765225416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000051 0.000127 -0.000061 Rot= 1.000000 0.000023 -0.000043 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222564891524 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9944 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.11D-04 Max=3.55D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.23D-05 Max=8.59D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.26D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.41D-07 Max=6.06D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.84D-08 Max=1.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=1.54D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149974 -0.000168475 0.000050548 2 6 0.000055945 0.000041170 0.000044832 3 6 0.000067784 -0.000320089 0.000154933 4 6 0.000094960 -0.000256346 0.000051353 5 1 0.000016291 0.000019115 0.000000912 6 1 0.000002148 -0.000037045 0.000029832 7 1 0.000013440 -0.000016603 -0.000007735 8 1 0.000024324 -0.000015872 0.000002464 9 6 0.000255851 -0.000125155 -0.000037964 10 6 -0.000320168 0.000068116 0.000106473 11 8 0.000718638 -0.000028387 -0.000310112 12 8 -0.001252753 0.000176766 0.000119457 13 8 0.000193375 0.000051600 0.000003703 14 8 0.000067589 0.000083487 0.000039500 15 6 0.000410462 0.000322421 -0.000271438 16 1 0.000059926 0.000015249 -0.000032278 17 1 0.000038068 0.000045469 -0.000031377 18 1 0.000016047 0.000040050 -0.000023474 19 6 -0.000463694 0.000076861 0.000088341 20 1 -0.000056488 -0.000016498 0.000034745 21 1 -0.000065448 0.000025100 -0.000009891 22 1 -0.000026274 0.000019067 -0.000002823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252753 RMS 0.000225390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.008767115 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 108 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 18.73330 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861486 2.279048 -0.161313 2 6 0 -2.030891 1.713039 0.154910 3 6 0 0.582099 0.375346 -0.727215 4 6 0 0.410871 1.541250 -0.093340 5 1 0 -2.986552 2.239803 0.125109 6 1 0 -0.188470 -0.052521 -1.388744 7 1 0 1.189977 1.986073 0.538994 8 1 0 -0.789842 3.328692 -0.463565 9 6 0 1.745122 -0.513150 -0.552961 10 6 0 -2.115263 0.300655 0.614542 11 8 0 1.828700 -1.675282 -0.880220 12 8 0 -2.036073 -0.136444 1.736020 13 8 0 2.778489 0.133254 0.093395 14 8 0 -2.297932 -0.509245 -0.485444 15 6 0 3.934318 -0.679038 0.435131 16 1 0 3.691046 -1.263290 1.327979 17 1 0 4.202603 -1.337132 -0.399209 18 1 0 4.708447 0.069217 0.632417 19 6 0 -2.280323 -1.946570 -0.260587 20 1 0 -1.238205 -2.278512 -0.333458 21 1 0 -2.705073 -2.197552 0.717771 22 1 0 -2.890270 -2.335003 -1.082407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337113 0.000000 3 C 2.455252 3.065172 0.000000 4 C 1.472366 2.460354 1.338076 0.000000 5 H 2.144640 1.091630 4.115571 3.475368 0.000000 6 H 2.719514 2.982379 1.102028 2.139483 3.921194 7 H 2.187411 3.255158 2.137110 1.097597 4.204649 8 H 1.094642 2.129096 3.267106 2.184887 2.521458 9 C 3.839813 4.440188 1.473911 2.492395 5.516091 10 C 2.467376 1.487685 3.013578 2.901987 2.181509 11 O 4.836389 5.239146 2.404684 3.602152 6.286909 12 O 3.288484 2.433212 3.631016 3.485506 3.024069 13 O 4.233052 5.062573 2.357147 2.760967 6.137936 14 O 3.153255 2.328070 3.022504 3.419925 2.899006 15 C 5.666195 6.433061 3.701372 4.198052 7.517592 16 H 5.957491 6.555546 4.071180 4.543692 7.636025 17 H 6.227227 6.961827 4.018485 4.770311 8.046945 18 H 6.044627 6.953333 4.355349 4.600300 8.011355 19 C 4.458565 3.691557 3.715170 4.408558 4.263008 20 H 4.576342 4.098699 3.242147 4.167456 4.866433 21 H 4.920523 4.007999 4.417385 4.934131 4.485599 22 H 5.123851 4.319274 4.419219 5.186629 4.732464 6 7 8 9 10 6 H 0.000000 7 H 3.126044 0.000000 8 H 3.556713 2.593730 0.000000 9 C 2.156267 2.783283 4.603671 0.000000 10 C 2.801860 3.710923 3.476789 4.114355 0.000000 11 O 2.638356 3.978398 5.663049 1.210221 4.657627 12 O 3.631092 4.042938 4.289340 4.436077 1.206250 13 O 3.321761 2.480901 4.822242 1.379660 4.924269 14 O 2.339738 4.409262 4.123660 4.043619 1.378142 15 C 4.551530 3.826880 6.259972 2.407576 6.131021 16 H 4.888474 4.175668 6.661403 2.808427 6.055422 17 H 4.680910 4.582557 6.833635 2.596497 6.604958 18 H 5.299029 4.007829 6.485101 3.244313 6.827657 19 C 3.039080 5.305467 5.485538 4.283034 2.417254 20 H 2.677799 4.984367 5.626606 3.473460 2.884448 21 H 3.920695 5.718924 5.966828 4.925059 2.568963 22 H 3.550111 6.160280 6.072249 5.008625 3.229082 11 12 13 14 15 11 O 0.000000 12 O 4.914184 0.000000 13 O 2.262925 5.094209 0.000000 14 O 4.306342 2.267698 5.149554 0.000000 15 C 2.675122 6.134517 1.453459 6.302160 0.000000 16 H 2.917912 5.851168 2.075401 6.302772 1.094399 17 H 2.445635 6.702383 2.105420 6.553608 1.095987 18 H 3.691110 6.837308 2.004840 7.118537 1.094570 19 C 4.164325 2.706040 5.481108 1.454914 6.380628 20 H 3.173128 3.083470 4.704535 2.067952 5.468458 21 H 4.835435 2.394276 5.990989 2.112788 6.816691 22 H 4.769150 3.675166 6.293618 2.010130 7.184716 16 17 18 19 20 16 H 0.000000 17 H 1.802865 0.000000 18 H 1.815072 1.816026 0.000000 19 C 6.216723 6.512983 7.328284 0.000000 20 H 5.299864 5.522038 6.465865 1.096132 0.000000 21 H 6.492729 7.050103 7.752793 1.095714 1.806471 22 H 7.090292 7.195231 8.152386 1.094670 1.814783 21 22 21 H 0.000000 22 H 1.814891 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4593396 0.5551568 0.4629114 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.1237312247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000048 0.000124 -0.000060 Rot= 1.000000 0.000022 -0.000043 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222651460720 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.10D-04 Max=3.54D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.22D-05 Max=8.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.76D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.24D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.37D-07 Max=6.09D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.84D-08 Max=1.45D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145802 -0.000165054 0.000051569 2 6 0.000054238 0.000037246 0.000040160 3 6 0.000070850 -0.000307599 0.000152290 4 6 0.000093143 -0.000248654 0.000056287 5 1 0.000015899 0.000018209 0.000000171 6 1 0.000002712 -0.000035521 0.000028748 7 1 0.000012879 -0.000016226 -0.000006472 8 1 0.000023640 -0.000015559 0.000002663 9 6 0.000251660 -0.000118783 -0.000035925 10 6 -0.000312912 0.000065049 0.000101185 11 8 0.000696781 -0.000021841 -0.000300348 12 8 -0.001219341 0.000177502 0.000106528 13 8 0.000195587 0.000049453 0.000002421 14 8 0.000060721 0.000073801 0.000042169 15 6 0.000401394 0.000311041 -0.000267920 16 1 0.000058443 0.000014533 -0.000032227 17 1 0.000036952 0.000044469 -0.000030943 18 1 0.000015810 0.000038464 -0.000022762 19 6 -0.000457974 0.000072412 0.000090196 20 1 -0.000056409 -0.000016035 0.000034991 21 1 -0.000064566 0.000024878 -0.000010260 22 1 -0.000025308 0.000018214 -0.000002520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219341 RMS 0.000219526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 15 Maximum DWI gradient std dev = 0.009050796 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 109 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 18.90676 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859152 2.276505 -0.160514 2 6 0 -2.030090 1.713654 0.155444 3 6 0 0.583194 0.370665 -0.724831 4 6 0 0.412324 1.537399 -0.092417 5 1 0 -2.984150 2.243466 0.125083 6 1 0 -0.188411 -0.059227 -1.383818 7 1 0 1.192496 1.983198 0.538036 8 1 0 -0.785428 3.326031 -0.463079 9 6 0 1.749037 -0.514798 -0.553462 10 6 0 -2.120161 0.301899 0.615537 11 8 0 1.836812 -1.675714 -0.883765 12 8 0 -2.050221 -0.134572 1.737856 13 8 0 2.780745 0.133933 0.093419 14 8 0 -2.297281 -0.508332 -0.485161 15 6 0 3.940621 -0.674259 0.430928 16 1 0 3.701655 -1.261463 1.322996 17 1 0 4.209912 -1.329415 -0.405402 18 1 0 4.712064 0.076762 0.628247 19 6 0 -2.287524 -1.945505 -0.259158 20 1 0 -1.246674 -2.282288 -0.327015 21 1 0 -2.717915 -2.193826 0.717434 22 1 0 -2.895500 -2.331809 -1.083453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337059 0.000000 3 C 2.455818 3.067207 0.000000 4 C 1.472266 2.461278 1.338062 0.000000 5 H 2.144358 1.091719 4.117727 3.475898 0.000000 6 H 2.720664 2.983994 1.102019 2.139583 3.923688 7 H 2.187067 3.256393 2.136901 1.097669 4.205073 8 H 1.094753 2.128735 3.267389 2.184309 2.520369 9 C 3.840368 4.444137 1.473975 2.492163 5.520099 10 C 2.468091 1.487566 3.018185 2.905364 2.180987 11 O 4.838528 5.246018 2.405096 3.602706 6.294395 12 O 3.291770 2.433182 3.640737 3.494211 3.021311 13 O 4.231305 5.063941 2.356863 2.759288 6.138822 14 O 3.151021 2.327872 3.021128 3.417780 2.901134 15 C 5.665212 6.436413 3.701346 4.196928 7.520579 16 H 5.959781 6.562576 4.072129 4.544967 7.643266 17 H 6.225595 6.965088 4.018133 4.768465 8.049932 18 H 6.041479 6.954107 4.354856 4.597889 8.011210 19 C 4.458177 3.691559 3.717864 4.409943 4.263848 20 H 4.578263 4.100495 3.247281 4.171009 4.868845 21 H 4.920331 4.007161 4.421997 4.937235 4.484565 22 H 5.122020 4.318515 4.419648 5.186002 4.733029 6 7 8 9 10 6 H 0.000000 7 H 3.126009 0.000000 8 H 3.558674 2.591836 0.000000 9 C 2.156558 2.782281 4.602570 0.000000 10 C 2.803479 3.715706 3.477111 4.123621 0.000000 11 O 2.639055 3.977976 5.663089 1.210178 4.670813 12 O 3.635500 4.054594 4.291805 4.452985 1.206233 13 O 3.321962 2.477902 4.818378 1.379756 4.931501 14 O 2.335939 4.408310 4.121714 4.046900 1.378181 15 C 4.551975 3.824361 6.255966 2.407798 6.141665 16 H 4.889257 4.176107 6.661012 2.809150 6.069444 17 H 4.681444 4.579113 6.828611 2.596426 6.616141 18 H 5.299204 4.003748 6.478515 3.244366 6.835946 19 C 3.037956 5.308555 5.485159 4.292710 2.417421 20 H 2.679319 4.989212 5.628899 3.485626 2.886071 21 H 3.920480 5.724599 5.966317 4.938418 2.568333 22 H 3.547277 6.161187 6.070291 5.015391 3.228643 11 12 13 14 15 11 O 0.000000 12 O 4.935285 0.000000 13 O 2.262901 5.110235 0.000000 14 O 4.314208 2.267717 5.151078 0.000000 15 C 2.675320 6.155445 1.453410 6.306994 0.000000 16 H 2.918739 5.875889 2.075348 6.310616 1.094394 17 H 2.445477 6.723873 2.105405 6.559276 1.095990 18 H 3.691128 6.855975 2.004820 7.121301 1.094575 19 C 4.180080 2.706262 5.489601 1.454867 6.393908 20 H 3.191519 3.085784 4.715400 2.067777 5.483454 21 H 4.855699 2.393242 6.003592 2.112832 6.835734 22 H 4.781748 3.674526 6.299577 2.010196 7.195371 16 17 18 19 20 16 H 0.000000 17 H 1.802860 0.000000 18 H 1.815062 1.816018 0.000000 19 C 6.232286 6.528217 7.339706 0.000000 20 H 5.315128 5.539715 6.479522 1.096081 0.000000 21 H 6.515127 7.071262 7.769692 1.095734 1.806446 22 H 7.103457 7.207733 8.161260 1.094682 1.814739 21 22 21 H 0.000000 22 H 1.814875 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4610762 0.5532584 0.4616667 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.9702518085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000046 0.000122 -0.000059 Rot= 1.000000 0.000022 -0.000043 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222735815810 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.98D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.10D-04 Max=3.52D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.21D-05 Max=8.58D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.23D-06 Max=2.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.34D-07 Max=6.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.84D-08 Max=1.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141659 -0.000161567 0.000052452 2 6 0.000052605 0.000033579 0.000035981 3 6 0.000073305 -0.000295703 0.000149703 4 6 0.000091291 -0.000241084 0.000060561 5 1 0.000015518 0.000017337 -0.000000478 6 1 0.000003199 -0.000034076 0.000027737 7 1 0.000012351 -0.000015837 -0.000005347 8 1 0.000022961 -0.000015241 0.000002847 9 6 0.000247111 -0.000112837 -0.000033858 10 6 -0.000305535 0.000062096 0.000096225 11 8 0.000675027 -0.000016010 -0.000290418 12 8 -0.001185991 0.000177849 0.000094206 13 8 0.000197039 0.000047377 0.000001160 14 8 0.000054489 0.000064820 0.000044578 15 6 0.000392170 0.000300138 -0.000264293 16 1 0.000056968 0.000013862 -0.000032164 17 1 0.000035841 0.000043511 -0.000030484 18 1 0.000015535 0.000036942 -0.000022056 19 6 -0.000451425 0.000068315 0.000091437 20 1 -0.000056260 -0.000015517 0.000035151 21 1 -0.000063582 0.000024649 -0.000010690 22 1 -0.000024276 0.000017396 -0.000002250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185991 RMS 0.000213685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 11 Maximum DWI gradient std dev = 0.009364214 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 110 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 19.08023 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856821 2.273951 -0.159680 2 6 0 -2.029293 1.714229 0.155928 3 6 0 0.584353 0.366046 -0.722423 4 6 0 0.413786 1.533564 -0.091407 5 1 0 -2.981750 2.247063 0.124940 6 1 0 -0.188244 -0.065832 -1.378930 7 1 0 1.194971 1.980311 0.537243 8 1 0 -0.781025 3.323359 -0.462543 9 6 0 1.752981 -0.516401 -0.553944 10 6 0 -2.125066 0.303126 0.616484 11 8 0 1.844880 -1.676086 -0.887283 12 8 0 -2.064350 -0.132647 1.739594 13 8 0 2.783074 0.134605 0.093427 14 8 0 -2.296682 -0.507497 -0.484843 15 6 0 3.946943 -0.669523 0.426672 16 1 0 3.712270 -1.259717 1.317900 17 1 0 4.217212 -1.321679 -0.411688 18 1 0 4.715708 0.084219 0.624097 19 6 0 -2.294808 -1.944473 -0.257677 20 1 0 -1.255264 -2.286096 -0.320371 21 1 0 -2.730950 -2.190067 0.717072 22 1 0 -2.900684 -2.328684 -1.084509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337006 0.000000 3 C 2.456372 3.069241 0.000000 4 C 1.472167 2.462204 1.338049 0.000000 5 H 2.144074 1.091809 4.119871 3.476428 0.000000 6 H 2.721791 2.985610 1.102010 2.139678 3.926166 7 H 2.186728 3.257619 2.136695 1.097740 4.205491 8 H 1.094864 2.128374 3.267643 2.183730 2.519274 9 C 3.840909 4.448059 1.474039 2.491936 5.524066 10 C 2.468810 1.487446 3.022843 2.908755 2.180462 11 O 4.840598 5.252784 2.405496 3.603235 6.301750 12 O 3.295009 2.433142 3.650459 3.502854 3.018568 13 O 4.229622 5.065372 2.356597 2.757676 6.139761 14 O 3.148870 2.327693 3.019915 3.415752 2.903232 15 C 5.664273 6.439796 3.701328 4.195855 7.523583 16 H 5.962101 6.569633 4.073068 4.546269 7.650527 17 H 6.223976 6.968339 4.017790 4.766660 8.052884 18 H 6.038404 6.954938 4.354382 4.595551 8.011112 19 C 4.457859 3.691567 3.720759 4.411447 4.264652 20 H 4.580240 4.102265 3.252644 4.174680 4.871199 21 H 4.920214 4.006337 4.426861 4.940489 4.483486 22 H 5.120246 4.317772 4.420198 5.185453 4.733582 6 7 8 9 10 6 H 0.000000 7 H 3.125972 0.000000 8 H 3.560585 2.589964 0.000000 9 C 2.156843 2.781301 4.601445 0.000000 10 C 2.805189 3.720467 3.477435 4.132890 0.000000 11 O 2.639740 3.977549 5.663058 1.210136 4.683916 12 O 3.639977 4.066130 4.294218 4.469855 1.206218 13 O 3.322159 2.475010 4.814567 1.379851 4.938808 14 O 2.332374 4.407436 4.119851 4.050263 1.378217 15 C 4.552407 3.821935 6.251998 2.408012 6.152346 16 H 4.890017 4.176601 6.660650 2.809827 6.083499 17 H 4.681961 4.575756 6.823586 2.596371 6.627339 18 H 5.299376 3.999787 6.472008 3.244422 6.844280 19 C 3.037122 5.311721 5.484848 4.302529 2.417575 20 H 2.681166 4.994135 5.631260 3.497988 2.887615 21 H 3.920581 5.730380 5.965867 4.951998 2.567728 22 H 3.544645 6.162134 6.068392 5.022197 3.228216 11 12 13 14 15 11 O 0.000000 12 O 4.956286 0.000000 13 O 2.262875 5.126286 0.000000 14 O 4.322047 2.267733 5.152729 0.000000 15 C 2.675503 6.176378 1.453363 6.311891 0.000000 16 H 2.919476 5.900632 2.075301 6.318483 1.094389 17 H 2.445354 6.745357 2.105388 6.564988 1.095993 18 H 3.691151 6.874632 2.004801 7.124149 1.094579 19 C 4.195885 2.706459 5.498247 1.454822 6.407283 20 H 3.210046 3.087947 4.726436 2.067611 5.498576 21 H 4.876100 2.392255 6.016435 2.112873 6.854972 22 H 4.794283 3.673907 6.305587 2.010258 7.206002 16 17 18 19 20 16 H 0.000000 17 H 1.802853 0.000000 18 H 1.815052 1.816011 0.000000 19 C 6.247905 6.543546 7.351221 0.000000 20 H 5.330458 5.557557 6.493298 1.096032 0.000000 21 H 6.537708 7.092613 7.786767 1.095753 1.806421 22 H 7.116559 7.220193 8.170120 1.094694 1.814697 21 22 21 H 0.000000 22 H 1.814861 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4628506 0.5513611 0.4604148 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.8162394712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000044 0.000120 -0.000059 Rot= 1.000000 0.000022 -0.000043 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222817963165 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.09D-04 Max=3.50D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.19D-05 Max=8.57D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.22D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.31D-07 Max=6.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.44D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137543 -0.000158020 0.000053205 2 6 0.000051038 0.000030159 0.000032264 3 6 0.000075210 -0.000284347 0.000147131 4 6 0.000089403 -0.000233638 0.000064219 5 1 0.000015148 0.000016499 -0.000001042 6 1 0.000003620 -0.000032700 0.000026788 7 1 0.000011850 -0.000015438 -0.000004345 8 1 0.000022285 -0.000014916 0.000003018 9 6 0.000242230 -0.000107284 -0.000031778 10 6 -0.000298049 0.000059244 0.000091579 11 8 0.000653363 -0.000010856 -0.000280324 12 8 -0.001152736 0.000177825 0.000082471 13 8 0.000197782 0.000045376 -0.000000097 14 8 0.000048867 0.000056511 0.000046748 15 6 0.000382795 0.000289669 -0.000260548 16 1 0.000055498 0.000013235 -0.000032089 17 1 0.000034734 0.000042590 -0.000030001 18 1 0.000015225 0.000035477 -0.000021356 19 6 -0.000444082 0.000064539 0.000092111 20 1 -0.000056045 -0.000014947 0.000035231 21 1 -0.000062497 0.000024412 -0.000011179 22 1 -0.000023181 0.000016611 -0.000002008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152736 RMS 0.000207862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.009701956 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 111 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 19.25370 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854495 2.271385 -0.158812 2 6 0 -2.028498 1.714766 0.156366 3 6 0 0.585570 0.361484 -0.719991 4 6 0 0.415256 1.529746 -0.090313 5 1 0 -2.979353 2.250598 0.124688 6 1 0 -0.187978 -0.072343 -1.374072 7 1 0 1.197405 1.977414 0.536603 8 1 0 -0.776634 3.320676 -0.461960 9 6 0 1.756951 -0.517965 -0.554405 10 6 0 -2.129976 0.304339 0.617384 11 8 0 1.852901 -1.676404 -0.890771 12 8 0 -2.078462 -0.130670 1.741236 13 8 0 2.785471 0.135270 0.093420 14 8 0 -2.296131 -0.506735 -0.484491 15 6 0 3.953282 -0.664824 0.422363 16 1 0 3.722890 -1.258050 1.312688 17 1 0 4.224504 -1.313916 -0.418068 18 1 0 4.719374 0.091594 0.619967 19 6 0 -2.302166 -1.943471 -0.256151 20 1 0 -1.263967 -2.289928 -0.313528 21 1 0 -2.744171 -2.186275 0.716675 22 1 0 -2.905808 -2.325624 -1.085581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336953 0.000000 3 C 2.456915 3.071275 0.000000 4 C 1.472069 2.463132 1.338035 0.000000 5 H 2.143788 1.091899 4.122003 3.476956 0.000000 6 H 2.722896 2.987225 1.102000 2.139771 3.928627 7 H 2.186393 3.258837 2.136492 1.097810 4.205902 8 H 1.094976 2.128012 3.267873 2.183152 2.518173 9 C 3.841434 4.451955 1.474103 2.491715 5.527990 10 C 2.469535 1.487327 3.027546 2.912158 2.179934 11 O 4.842602 5.259448 2.405885 3.603741 6.308976 12 O 3.298203 2.433094 3.660181 3.511436 3.015837 13 O 4.227997 5.066860 2.356347 2.756127 6.140748 14 O 3.146797 2.327530 3.018853 3.413833 2.905301 15 C 5.663374 6.443205 3.701319 4.194830 7.526601 16 H 5.964450 6.576714 4.073996 4.547599 7.657807 17 H 6.222365 6.971580 4.017457 4.764893 8.055799 18 H 6.035396 6.955817 4.353925 4.593279 8.011055 19 C 4.457604 3.691580 3.723840 4.413062 4.265423 20 H 4.582268 4.104009 3.258219 4.178460 4.873496 21 H 4.920171 4.005528 4.431960 4.943887 4.482365 22 H 5.118523 4.317043 4.420852 5.184969 4.734128 6 7 8 9 10 6 H 0.000000 7 H 3.125935 0.000000 8 H 3.562449 2.588110 0.000000 9 C 2.157123 2.780342 4.600299 0.000000 10 C 2.806981 3.725208 3.477759 4.142158 0.000000 11 O 2.640412 3.977116 5.662962 1.210095 4.696934 12 O 3.644513 4.077556 4.296582 4.486686 1.206205 13 O 3.322353 2.472217 4.810805 1.379944 4.946185 14 O 2.329026 4.406635 4.118065 4.053700 1.378251 15 C 4.552828 3.819598 6.248066 2.408218 6.163063 16 H 4.890753 4.177153 6.660316 2.810459 6.097585 17 H 4.682461 4.572480 6.818559 2.596333 6.638549 18 H 5.299544 3.995939 6.465574 3.244483 6.852655 19 C 3.036553 5.314960 5.484600 4.312476 2.417718 20 H 2.683317 4.999129 5.633685 3.510530 2.889081 21 H 3.920977 5.736267 5.965475 4.965783 2.567148 22 H 3.542189 6.163114 6.066547 5.029026 3.227802 11 12 13 14 15 11 O 0.000000 12 O 4.977185 0.000000 13 O 2.262848 5.142360 0.000000 14 O 4.329857 2.267745 5.154496 0.000000 15 C 2.675670 6.197312 1.453319 6.316846 0.000000 16 H 2.920121 5.925396 2.075261 6.326368 1.094384 17 H 2.445270 6.766834 2.105369 6.570741 1.095996 18 H 3.691180 6.893274 2.004780 7.127071 1.094583 19 C 4.211728 2.706630 5.507033 1.454780 6.420743 20 H 3.228698 3.089960 4.737630 2.067455 5.513818 21 H 4.896624 2.391319 6.029508 2.112911 6.874396 22 H 4.806741 3.673312 6.311632 2.010316 7.216597 16 17 18 19 20 16 H 0.000000 17 H 1.802846 0.000000 18 H 1.815043 1.816005 0.000000 19 C 6.263573 6.558962 7.362819 0.000000 20 H 5.345848 5.575557 6.507183 1.095985 0.000000 21 H 6.560466 7.114147 7.804009 1.095771 1.806396 22 H 7.129589 7.232598 8.178951 1.094705 1.814658 21 22 21 H 0.000000 22 H 1.814847 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4646635 0.5494660 0.4591568 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.6618399049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000042 0.000118 -0.000059 Rot= 1.000000 0.000021 -0.000043 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222897906525 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.09D-04 Max=3.48D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.18D-05 Max=8.57D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.75D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.20D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.28D-07 Max=6.20D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133453 -0.000154417 0.000053830 2 6 0.000049530 0.000026971 0.000028982 3 6 0.000076614 -0.000273473 0.000144540 4 6 0.000087469 -0.000226312 0.000067314 5 1 0.000014788 0.000015692 -0.000001524 6 1 0.000003980 -0.000031387 0.000025890 7 1 0.000011374 -0.000015034 -0.000003453 8 1 0.000021613 -0.000014586 0.000003177 9 6 0.000237043 -0.000102093 -0.000029699 10 6 -0.000290468 0.000056489 0.000087239 11 8 0.000631783 -0.000006340 -0.000270074 12 8 -0.001119597 0.000177444 0.000071298 13 8 0.000197872 0.000043442 -0.000001367 14 8 0.000043832 0.000048842 0.000048693 15 6 0.000373268 0.000279601 -0.000256686 16 1 0.000054029 0.000012649 -0.000032001 17 1 0.000033628 0.000041701 -0.000029490 18 1 0.000014882 0.000034062 -0.000020661 19 6 -0.000435986 0.000061055 0.000092269 20 1 -0.000055769 -0.000014329 0.000035236 21 1 -0.000061314 0.000024166 -0.000011724 22 1 -0.000022025 0.000015857 -0.000001788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119597 RMS 0.000202052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 23 Maximum DWI gradient std dev = 0.010071178 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 112 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 19.42717 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852172 2.268808 -0.157909 2 6 0 -2.027705 1.715266 0.156764 3 6 0 0.586842 0.356975 -0.717535 4 6 0 0.416735 1.525943 -0.089139 5 1 0 -2.976957 2.254073 0.124337 6 1 0 -0.187620 -0.078770 -1.369239 7 1 0 1.199803 1.974509 0.536106 8 1 0 -0.772254 3.317983 -0.461328 9 6 0 1.760941 -0.519491 -0.554844 10 6 0 -2.134891 0.305537 0.618240 11 8 0 1.860875 -1.676672 -0.894224 12 8 0 -2.092555 -0.128644 1.742783 13 8 0 2.787932 0.135928 0.093396 14 8 0 -2.295623 -0.506044 -0.484106 15 6 0 3.959637 -0.660158 0.417998 16 1 0 3.733515 -1.256459 1.307358 17 1 0 4.231788 -1.306121 -0.424544 18 1 0 4.723059 0.098894 0.615858 19 6 0 -2.309590 -1.942495 -0.254586 20 1 0 -1.272774 -2.293779 -0.306490 21 1 0 -2.757572 -2.182449 0.716231 22 1 0 -2.910859 -2.322628 -1.086678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336901 0.000000 3 C 2.457448 3.073306 0.000000 4 C 1.471973 2.464061 1.338021 0.000000 5 H 2.143499 1.091990 4.124123 3.477483 0.000000 6 H 2.723981 2.988840 1.101991 2.139860 3.931072 7 H 2.186063 3.260048 2.136293 1.097879 4.206309 8 H 1.095088 2.127650 3.268080 2.182574 2.517066 9 C 3.841944 4.455823 1.474167 2.491499 5.531873 10 C 2.470265 1.487207 3.032288 2.915574 2.179405 11 O 4.844543 5.266011 2.406263 3.604225 6.316077 12 O 3.301357 2.433036 3.669899 3.519962 3.013116 13 O 4.226428 5.068400 2.356113 2.754638 6.141778 14 O 3.144799 2.327384 3.017930 3.412017 2.907346 15 C 5.662510 6.446638 3.701316 4.193850 7.529629 16 H 5.966828 6.583818 4.074912 4.548954 7.665102 17 H 6.220761 6.974808 4.017134 4.763162 8.058675 18 H 6.032450 6.956741 4.353485 4.591069 8.011032 19 C 4.457408 3.691597 3.727090 4.414780 4.266162 20 H 4.584341 4.105724 3.263990 4.182338 4.875736 21 H 4.920199 4.004734 4.437281 4.947425 4.481204 22 H 5.116844 4.316330 4.421590 5.184541 4.734672 6 7 8 9 10 6 H 0.000000 7 H 3.125897 0.000000 8 H 3.564271 2.586273 0.000000 9 C 2.157397 2.779403 4.599133 0.000000 10 C 2.808849 3.729933 3.478085 4.151422 0.000000 11 O 2.641072 3.976679 5.662803 1.210055 4.709867 12 O 3.649103 4.088881 4.298899 4.503475 1.206193 13 O 3.322545 2.469519 4.807090 1.380036 4.953626 14 O 2.325877 4.405903 4.116352 4.057203 1.378283 15 C 4.553237 3.817342 6.244166 2.408418 6.173811 16 H 4.891464 4.177759 6.660009 2.811043 6.111702 17 H 4.682948 4.569279 6.813525 2.596315 6.649770 18 H 5.299712 3.992195 6.459205 3.244548 6.861063 19 C 3.036228 5.318266 5.484411 4.322536 2.417849 20 H 2.685752 5.004187 5.636165 3.523238 2.890469 21 H 3.921646 5.742261 5.965138 4.979761 2.566594 22 H 3.539884 6.164119 6.064749 5.035859 3.227402 11 12 13 14 15 11 O 0.000000 12 O 4.997980 0.000000 13 O 2.262818 5.158452 0.000000 14 O 4.337631 2.267753 5.156372 0.000000 15 C 2.675823 6.218247 1.453277 6.321853 0.000000 16 H 2.920671 5.950181 2.075228 6.334270 1.094379 17 H 2.445227 6.788304 2.105348 6.576532 1.095998 18 H 3.691217 6.911898 2.004758 7.130062 1.094587 19 C 4.227597 2.706777 5.515946 1.454739 6.434280 20 H 3.247462 3.091823 4.748970 2.067309 5.529171 21 H 4.917259 2.390433 6.042798 2.112946 6.893998 22 H 4.819102 3.672743 6.317697 2.010370 7.227142 16 17 18 19 20 16 H 0.000000 17 H 1.802838 0.000000 18 H 1.815035 1.815999 0.000000 19 C 6.279285 6.574456 7.374489 0.000000 20 H 5.361293 5.593711 6.521167 1.095938 0.000000 21 H 6.583395 7.135858 7.821409 1.095789 1.806372 22 H 7.142537 7.244938 8.187742 1.094716 1.814621 21 22 21 H 0.000000 22 H 1.814836 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4665158 0.5475743 0.4578937 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.5071901660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000041 0.000116 -0.000059 Rot= 1.000000 0.000020 -0.000042 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222975647434 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.97D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.08D-04 Max=3.47D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.17D-05 Max=8.56D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.19D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.25D-07 Max=6.23D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.15D-07 Max=1.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.86D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129381 -0.000150762 0.000054333 2 6 0.000048071 0.000024006 0.000026107 3 6 0.000077567 -0.000263033 0.000141905 4 6 0.000085492 -0.000219105 0.000069888 5 1 0.000014437 0.000014916 -0.000001934 6 1 0.000004286 -0.000030129 0.000025031 7 1 0.000010919 -0.000014626 -0.000002657 8 1 0.000020945 -0.000014252 0.000003321 9 6 0.000231580 -0.000097230 -0.000027633 10 6 -0.000282804 0.000053825 0.000083189 11 8 0.000610276 -0.000002428 -0.000259673 12 8 -0.001086593 0.000176719 0.000060664 13 8 0.000197358 0.000041582 -0.000002665 14 8 0.000039357 0.000041778 0.000050427 15 6 0.000363593 0.000269889 -0.000252702 16 1 0.000052561 0.000012102 -0.000031899 17 1 0.000032523 0.000040842 -0.000028953 18 1 0.000014509 0.000032693 -0.000019970 19 6 -0.000427173 0.000057834 0.000091958 20 1 -0.000055437 -0.000013665 0.000035169 21 1 -0.000060038 0.000023911 -0.000012321 22 1 -0.000020811 0.000015132 -0.000001584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086593 RMS 0.000196252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 41 Maximum DWI gradient std dev = 0.010475140 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 113 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 19.60064 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849853 2.266221 -0.156972 2 6 0 -2.026912 1.715732 0.157126 3 6 0 0.588163 0.352515 -0.715053 4 6 0 0.418223 1.522153 -0.087891 5 1 0 -2.974560 2.257491 0.123897 6 1 0 -0.187177 -0.085118 -1.364427 7 1 0 1.202168 1.971596 0.535741 8 1 0 -0.767886 3.315280 -0.460648 9 6 0 1.764950 -0.520983 -0.555262 10 6 0 -2.139808 0.306722 0.619054 11 8 0 1.868799 -1.676895 -0.897640 12 8 0 -2.106631 -0.126569 1.744237 13 8 0 2.790453 0.136580 0.093354 14 8 0 -2.295154 -0.505419 -0.483689 15 6 0 3.966007 -0.655522 0.413578 16 1 0 3.744145 -1.254942 1.301907 17 1 0 4.239065 -1.298288 -0.431115 18 1 0 4.726759 0.106125 0.611771 19 6 0 -2.317070 -1.941543 -0.252987 20 1 0 -1.281678 -2.297639 -0.299257 21 1 0 -2.771146 -2.178588 0.715731 22 1 0 -2.915823 -2.319695 -1.087806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336849 0.000000 3 C 2.457970 3.075334 0.000000 4 C 1.471878 2.464993 1.338008 0.000000 5 H 2.143209 1.092082 4.126229 3.478010 0.000000 6 H 2.725047 2.990453 1.101981 2.139947 3.933501 7 H 2.185737 3.261254 2.136098 1.097947 4.206710 8 H 1.095200 2.127286 3.268267 2.181995 2.515954 9 C 3.842439 4.459664 1.474232 2.491288 5.535714 10 C 2.470999 1.487088 3.037066 2.919001 2.178873 11 O 4.846423 5.272477 2.406630 3.604687 6.323057 12 O 3.304471 2.432971 3.679613 3.528437 3.010405 13 O 4.224910 5.069990 2.355893 2.753205 6.142847 14 O 3.142869 2.327253 3.017134 3.410296 2.909368 15 C 5.661680 6.450093 3.701321 4.192912 7.532664 16 H 5.969232 6.590943 4.075815 4.550336 7.672411 17 H 6.219161 6.978023 4.016821 4.761462 8.061512 18 H 6.029559 6.957702 4.353062 4.588916 8.011037 19 C 4.457266 3.691618 3.730495 4.416591 4.266874 20 H 4.586452 4.107409 3.269941 4.186306 4.877921 21 H 4.920295 4.003954 4.442813 4.951097 4.480004 22 H 5.115204 4.315633 4.422394 5.184157 4.735219 6 7 8 9 10 6 H 0.000000 7 H 3.125859 0.000000 8 H 3.566054 2.584451 0.000000 9 C 2.157667 2.778482 4.597948 0.000000 10 C 2.810783 3.734643 3.478411 4.160678 0.000000 11 O 2.641720 3.976237 5.662586 1.210016 4.722714 12 O 3.653740 4.100112 4.301172 4.520221 1.206184 13 O 3.322734 2.466909 4.803418 1.380127 4.961127 14 O 2.322912 4.405236 4.114708 4.060764 1.378313 15 C 4.553636 3.815164 6.240295 2.408610 6.184587 16 H 4.892149 4.178422 6.659726 2.811580 6.125846 17 H 4.683425 4.566146 6.808482 2.596317 6.661001 18 H 5.299878 3.988547 6.452897 3.244618 6.869501 19 C 3.036126 5.321634 5.484276 4.332695 2.417969 20 H 2.688452 5.009301 5.638696 3.536098 2.891778 21 H 3.922572 5.748361 5.964856 4.993920 2.566067 22 H 3.537706 6.165139 6.062995 5.042678 3.227017 11 12 13 14 15 11 O 0.000000 12 O 5.018672 0.000000 13 O 2.262788 5.174563 0.000000 14 O 4.345367 2.267758 5.158347 0.000000 15 C 2.675962 6.239181 1.453236 6.326907 0.000000 16 H 2.921125 5.974986 2.075201 6.342181 1.094375 17 H 2.445230 6.809768 2.105324 6.582356 1.095999 18 H 3.691262 6.930502 2.004735 7.133112 1.094592 19 C 4.243479 2.706902 5.524975 1.454701 6.447885 20 H 3.266327 3.093536 4.760444 2.067172 5.544627 21 H 4.937990 2.389600 6.056298 2.112977 6.913773 22 H 4.831352 3.672201 6.323766 2.010419 7.237624 16 17 18 19 20 16 H 0.000000 17 H 1.802828 0.000000 18 H 1.815027 1.815993 0.000000 19 C 6.295033 6.590024 7.386223 0.000000 20 H 5.376787 5.612014 6.535241 1.095893 0.000000 21 H 6.606492 7.157740 7.838960 1.095806 1.806346 22 H 7.155389 7.257199 8.196476 1.094727 1.814586 21 22 21 H 0.000000 22 H 1.814825 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4684082 0.5456869 0.4566263 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.3524192858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000039 0.000115 -0.000059 Rot= 1.000000 0.000020 -0.000042 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223051185742 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.08D-04 Max=3.45D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.15D-05 Max=8.55D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.17D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.22D-07 Max=6.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.14D-07 Max=1.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125331 -0.000147055 0.000054727 2 6 0.000046656 0.000021251 0.000023603 3 6 0.000078110 -0.000252979 0.000139203 4 6 0.000083464 -0.000212010 0.000071984 5 1 0.000014093 0.000014169 -0.000002273 6 1 0.000004543 -0.000028917 0.000024205 7 1 0.000010483 -0.000014217 -0.000001949 8 1 0.000020282 -0.000013912 0.000003454 9 6 0.000225863 -0.000092667 -0.000025587 10 6 -0.000275066 0.000051240 0.000079417 11 8 0.000588836 0.000000919 -0.000249136 12 8 -0.001053743 0.000175669 0.000050541 13 8 0.000196293 0.000039791 -0.000004007 14 8 0.000035416 0.000035286 0.000051969 15 6 0.000353772 0.000260499 -0.000248595 16 1 0.000051091 0.000011593 -0.000031783 17 1 0.000031419 0.000040006 -0.000028387 18 1 0.000014107 0.000031364 -0.000019284 19 6 -0.000417685 0.000054849 0.000091220 20 1 -0.000055054 -0.000012959 0.000035035 21 1 -0.000058670 0.000023648 -0.000012968 22 1 -0.000019541 0.000014432 -0.000001388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053743 RMS 0.000190459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 39 Maximum DWI gradient std dev = 0.010919281 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 114 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 19.77411 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847537 2.263624 -0.156000 2 6 0 -2.026120 1.716163 0.157455 3 6 0 0.589530 0.348099 -0.712547 4 6 0 0.419718 1.518377 -0.086572 5 1 0 -2.972162 2.260854 0.123377 6 1 0 -0.186657 -0.091393 -1.359633 7 1 0 1.204503 1.968678 0.535501 8 1 0 -0.763528 3.312568 -0.459918 9 6 0 1.768973 -0.522446 -0.555655 10 6 0 -2.144728 0.307895 0.619828 11 8 0 1.876671 -1.677078 -0.901013 12 8 0 -2.120692 -0.124447 1.745600 13 8 0 2.793031 0.137227 0.093293 14 8 0 -2.294718 -0.504858 -0.483242 15 6 0 3.972389 -0.650912 0.409100 16 1 0 3.754779 -1.253498 1.296333 17 1 0 4.246335 -1.290410 -0.437785 18 1 0 4.730471 0.113292 0.607705 19 6 0 -2.324600 -1.940611 -0.251360 20 1 0 -1.290673 -2.301504 -0.291832 21 1 0 -2.784887 -2.174693 0.715163 22 1 0 -2.920684 -2.316823 -1.088975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336797 0.000000 3 C 2.458484 3.077358 0.000000 4 C 1.471784 2.465927 1.337994 0.000000 5 H 2.142916 1.092174 4.128324 3.478535 0.000000 6 H 2.726096 2.992063 1.101971 2.140031 3.935915 7 H 2.185415 3.262455 2.135905 1.098014 4.207107 8 H 1.095312 2.126922 3.268434 2.181417 2.514836 9 C 3.842920 4.463477 1.474296 2.491081 5.539513 10 C 2.471738 1.486969 3.041875 2.922439 2.178340 11 O 4.848246 5.278846 2.406988 3.605129 6.329919 12 O 3.307550 2.432898 3.689321 3.536864 3.007702 13 O 4.223440 5.071625 2.355687 2.751825 6.143953 14 O 3.141004 2.327138 3.016456 3.408663 2.911371 15 C 5.660879 6.453564 3.701331 4.192014 7.535703 16 H 5.971661 6.598085 4.076704 4.551741 7.679729 17 H 6.217563 6.981224 4.016519 4.759792 8.064309 18 H 6.026719 6.958696 4.352653 4.586815 8.011065 19 C 4.457174 3.691642 3.734038 4.418487 4.267561 20 H 4.588595 4.109062 3.276059 4.190352 4.880053 21 H 4.920458 4.003189 4.448542 4.954900 4.478768 22 H 5.113596 4.314951 4.423246 5.183806 4.735776 6 7 8 9 10 6 H 0.000000 7 H 3.125820 0.000000 8 H 3.567803 2.582643 0.000000 9 C 2.157933 2.777578 4.596744 0.000000 10 C 2.812781 3.739339 3.478739 4.169925 0.000000 11 O 2.642357 3.975791 5.662312 1.209978 4.735474 12 O 3.658422 4.111257 4.303403 4.536923 1.206176 13 O 3.322920 2.464382 4.799786 1.380216 4.968685 14 O 2.320115 4.404629 4.113128 4.064374 1.378342 15 C 4.554025 3.813059 6.236447 2.408797 6.195388 16 H 4.892807 4.179138 6.659465 2.812068 6.140015 17 H 4.683893 4.563077 6.803426 2.596340 6.672241 18 H 5.300043 3.984986 6.446643 3.244694 6.877963 19 C 3.036227 5.325059 5.484189 4.342940 2.418078 20 H 2.691401 5.014462 5.641271 3.549096 2.893008 21 H 3.923737 5.754566 5.964624 5.008247 2.565567 22 H 3.535632 6.166166 6.061276 5.049465 3.226648 11 12 13 14 15 11 O 0.000000 12 O 5.039258 0.000000 13 O 2.262755 5.190690 0.000000 14 O 4.353058 2.267759 5.160412 0.000000 15 C 2.676088 6.260114 1.453198 6.332001 0.000000 16 H 2.921479 5.999813 2.075182 6.350099 1.094370 17 H 2.445281 6.831227 2.105298 6.588211 1.096000 18 H 3.691318 6.949083 2.004711 7.136214 1.094595 19 C 4.259363 2.707005 5.534107 1.454665 6.461548 20 H 3.285281 3.095098 4.772040 2.067046 5.560178 21 H 4.958807 2.388820 6.069997 2.113005 6.933712 22 H 4.843471 3.671691 6.329822 2.010463 7.248030 16 17 18 19 20 16 H 0.000000 17 H 1.802818 0.000000 18 H 1.815020 1.815989 0.000000 19 C 6.310810 6.605656 7.398009 0.000000 20 H 5.392325 5.630459 6.549395 1.095849 0.000000 21 H 6.629750 7.179786 7.856655 1.095822 1.806321 22 H 7.168135 7.269369 8.205141 1.094738 1.814554 21 22 21 H 0.000000 22 H 1.814816 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4703416 0.5438049 0.4553555 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.1976485112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000038 0.000114 -0.000059 Rot= 1.000000 0.000019 -0.000042 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223124519952 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.07D-04 Max=3.44D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.14D-05 Max=8.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.74D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.16D-06 Max=2.53D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.19D-07 Max=6.30D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.14D-07 Max=1.48D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=1.55D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121295 -0.000143300 0.000055009 2 6 0.000045277 0.000018696 0.000021450 3 6 0.000078286 -0.000243267 0.000136417 4 6 0.000081385 -0.000205022 0.000073647 5 1 0.000013755 0.000013449 -0.000002550 6 1 0.000004756 -0.000027747 0.000023403 7 1 0.000010063 -0.000013809 -0.000001317 8 1 0.000019622 -0.000013569 0.000003576 9 6 0.000219916 -0.000088368 -0.000023572 10 6 -0.000267271 0.000048733 0.000075906 11 8 0.000567461 0.000003728 -0.000238470 12 8 -0.001021053 0.000174305 0.000040908 13 8 0.000194718 0.000038072 -0.000005406 14 8 0.000031984 0.000029331 0.000053323 15 6 0.000343811 0.000251394 -0.000244358 16 1 0.000049617 0.000011120 -0.000031652 17 1 0.000030315 0.000039190 -0.000027793 18 1 0.000013681 0.000030071 -0.000018601 19 6 -0.000407561 0.000052072 0.000090102 20 1 -0.000054627 -0.000012214 0.000034838 21 1 -0.000057213 0.000023376 -0.000013663 22 1 -0.000018219 0.000013757 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021053 RMS 0.000184671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 37 Maximum DWI gradient std dev = 0.011406702 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 115 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 19.94757 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845225 2.261016 -0.154994 2 6 0 -2.025329 1.716563 0.157757 3 6 0 0.590939 0.343725 -0.710015 4 6 0 0.421220 1.514612 -0.085185 5 1 0 -2.969762 2.264167 0.122785 6 1 0 -0.186065 -0.097601 -1.354852 7 1 0 1.206811 1.965752 0.535378 8 1 0 -0.759180 3.309847 -0.459140 9 6 0 1.773008 -0.523880 -0.556025 10 6 0 -2.149649 0.309056 0.620564 11 8 0 1.884489 -1.677226 -0.904339 12 8 0 -2.134738 -0.122280 1.746873 13 8 0 2.795662 0.137869 0.093209 14 8 0 -2.294310 -0.504356 -0.482764 15 6 0 3.978783 -0.646324 0.404564 16 1 0 3.765417 -1.252125 1.290632 17 1 0 4.253598 -1.282481 -0.444553 18 1 0 4.734191 0.120400 0.603663 19 6 0 -2.332169 -1.939697 -0.249709 20 1 0 -1.299750 -2.305365 -0.284213 21 1 0 -2.798791 -2.170763 0.714518 22 1 0 -2.925426 -2.314010 -1.090191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336745 0.000000 3 C 2.458988 3.079379 0.000000 4 C 1.471692 2.466862 1.337981 0.000000 5 H 2.142622 1.092267 4.130406 3.479058 0.000000 6 H 2.727128 2.993672 1.101961 2.140112 3.938316 7 H 2.185096 3.263651 2.135714 1.098079 4.207499 8 H 1.095424 2.126558 3.268584 2.180839 2.513713 9 C 3.843386 4.467262 1.474360 2.490877 5.543271 10 C 2.472481 1.486849 3.046714 2.925887 2.177804 11 O 4.850011 5.285123 2.407337 3.605551 6.336664 12 O 3.310596 2.432818 3.699024 3.545247 3.005006 13 O 4.222015 5.073302 2.355493 2.750494 6.145090 14 O 3.139199 2.327037 3.015883 3.407111 2.913356 15 C 5.660105 6.457051 3.701347 4.191151 7.538742 16 H 5.974112 6.605244 4.077578 4.553170 7.687055 17 H 6.215964 6.984408 4.016227 4.758150 8.067063 18 H 6.023925 6.959718 4.352259 4.584763 8.011109 19 C 4.457126 3.691668 3.737708 4.420461 4.268226 20 H 4.590765 4.110681 3.282330 4.194469 4.882131 21 H 4.920684 4.002440 4.454460 4.958828 4.477497 22 H 5.112015 4.314287 4.424129 5.183476 4.736347 6 7 8 9 10 6 H 0.000000 7 H 3.125780 0.000000 8 H 3.569519 2.580848 0.000000 9 C 2.158195 2.776690 4.595523 0.000000 10 C 2.814836 3.744024 3.479068 4.179160 0.000000 11 O 2.642985 3.975339 5.661986 1.209941 4.748148 12 O 3.663145 4.122323 4.305595 4.553580 1.206169 13 O 3.323104 2.461934 4.796190 1.380304 4.976294 14 O 2.317474 4.404077 4.111609 4.068025 1.378369 15 C 4.554404 3.811021 6.232621 2.408977 6.206213 16 H 4.893437 4.179906 6.659225 2.812504 6.154209 17 H 4.684356 4.560065 6.798355 2.596387 6.683489 18 H 5.300210 3.981507 6.440438 3.244777 6.886445 19 C 3.036515 5.328534 5.484147 4.353257 2.418177 20 H 2.694584 5.019663 5.643883 3.562220 2.894157 21 H 3.925128 5.760875 5.964442 5.022732 2.565095 22 H 3.533641 6.167189 6.059589 5.056202 3.226297 11 12 13 14 15 11 O 0.000000 12 O 5.059739 0.000000 13 O 2.262722 5.206835 0.000000 14 O 4.360701 2.267758 5.162559 0.000000 15 C 2.676202 6.281047 1.453161 6.337129 0.000000 16 H 2.921730 6.024661 2.075171 6.358018 1.094366 17 H 2.445385 6.852682 2.105269 6.594091 1.096001 18 H 3.691386 6.967640 2.004685 7.139361 1.094599 19 C 4.275235 2.707087 5.543332 1.454631 6.475261 20 H 3.304314 3.096510 4.783748 2.066931 5.575818 21 H 4.979697 2.388096 6.083889 2.113030 6.953811 22 H 4.855442 3.671212 6.335850 2.010503 7.258345 16 17 18 19 20 16 H 0.000000 17 H 1.802806 0.000000 18 H 1.815014 1.815985 0.000000 19 C 6.326608 6.621346 7.409837 0.000000 20 H 5.407900 5.649042 6.563620 1.095807 0.000000 21 H 6.653167 7.201991 7.874486 1.095838 1.806295 22 H 7.180760 7.281434 8.213722 1.094748 1.814524 21 22 21 H 0.000000 22 H 1.814808 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4723166 0.5419290 0.4540821 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.0429926563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000037 0.000113 -0.000060 Rot= 1.000000 0.000019 -0.000042 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223195647647 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.95D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.07D-04 Max=3.42D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.13D-05 Max=8.54D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.15D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=6.16D-07 Max=6.33D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.14D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=1.56D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117275 -0.000139494 0.000055195 2 6 0.000043928 0.000016332 0.000019613 3 6 0.000078129 -0.000233854 0.000133531 4 6 0.000079256 -0.000198135 0.000074911 5 1 0.000013423 0.000012755 -0.000002768 6 1 0.000004929 -0.000026614 0.000022620 7 1 0.000009657 -0.000013402 -0.000000752 8 1 0.000018967 -0.000013222 0.000003686 9 6 0.000213762 -0.000084315 -0.000021594 10 6 -0.000259423 0.000046291 0.000072645 11 8 0.000546147 0.000006036 -0.000227686 12 8 -0.000988535 0.000172645 0.000031736 13 8 0.000192680 0.000036430 -0.000006871 14 8 0.000029031 0.000023884 0.000054506 15 6 0.000333714 0.000242540 -0.000239993 16 1 0.000048137 0.000010680 -0.000031505 17 1 0.000029209 0.000038390 -0.000027170 18 1 0.000013231 0.000028808 -0.000017921 19 6 -0.000396842 0.000049476 0.000088644 20 1 -0.000054162 -0.000011431 0.000034582 21 1 -0.000055668 0.000023096 -0.000014406 22 1 -0.000016847 0.000013104 -0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988535 RMS 0.000178886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 39 Maximum DWI gradient std dev = 0.011945365 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 116 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 20.12104 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842915 2.258399 -0.153953 2 6 0 -2.024536 1.716932 0.158036 3 6 0 0.592387 0.339388 -0.707459 4 6 0 0.422730 1.510858 -0.083733 5 1 0 -2.967358 2.267431 0.122128 6 1 0 -0.185405 -0.103746 -1.350084 7 1 0 1.209093 1.962820 0.535367 8 1 0 -0.754842 3.307118 -0.458311 9 6 0 1.777051 -0.525291 -0.556370 10 6 0 -2.154570 0.310206 0.621265 11 8 0 1.892250 -1.677343 -0.907615 12 8 0 -2.148772 -0.120069 1.748057 13 8 0 2.798344 0.138508 0.093100 14 8 0 -2.293927 -0.503912 -0.482257 15 6 0 3.985186 -0.641755 0.399969 16 1 0 3.776059 -1.250821 1.284803 17 1 0 4.260855 -1.274495 -0.451422 18 1 0 4.737916 0.127454 0.599644 19 6 0 -2.339771 -1.938798 -0.248040 20 1 0 -1.308904 -2.309216 -0.276400 21 1 0 -2.812852 -2.166797 0.713784 22 1 0 -2.930035 -2.311258 -1.091460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336694 0.000000 3 C 2.459485 3.081395 0.000000 4 C 1.471600 2.467798 1.337968 0.000000 5 H 2.142326 1.092361 4.132476 3.479580 0.000000 6 H 2.728146 2.995279 1.101951 2.140191 3.940705 7 H 2.184780 3.264842 2.135526 1.098144 4.207885 8 H 1.095537 2.126193 3.268719 2.180260 2.512585 9 C 3.843838 4.471018 1.474424 2.490677 5.546988 10 C 2.473228 1.486730 3.051579 2.929345 2.177267 11 O 4.851722 5.291307 2.407678 3.605953 6.343297 12 O 3.313611 2.432730 3.708722 3.553589 3.002314 13 O 4.220632 5.075018 2.355311 2.749210 6.146257 14 O 3.137449 2.326950 3.015407 3.405634 2.915328 15 C 5.659354 6.460549 3.701368 4.190323 7.541779 16 H 5.976585 6.612417 4.078436 4.554621 7.694386 17 H 6.214363 6.987576 4.015947 4.756532 8.069775 18 H 6.021172 6.960763 4.351879 4.582755 8.011166 19 C 4.457118 3.691698 3.741490 4.422503 4.268870 20 H 4.592957 4.112266 3.288742 4.198647 4.884158 21 H 4.920974 4.001706 4.460555 4.962879 4.476193 22 H 5.110456 4.313639 4.425024 5.183157 4.736938 6 7 8 9 10 6 H 0.000000 7 H 3.125739 0.000000 8 H 3.571206 2.579064 0.000000 9 C 2.158453 2.775817 4.594285 0.000000 10 C 2.816946 3.748698 3.479397 4.188380 0.000000 11 O 2.643604 3.974882 5.661610 1.209905 4.760734 12 O 3.667909 4.133316 4.307750 4.570194 1.206164 13 O 3.323286 2.459559 4.792627 1.380391 4.983954 14 O 2.314977 4.403575 4.110147 4.071709 1.378394 15 C 4.554775 3.809047 6.228813 2.409151 6.217058 16 H 4.894038 4.180724 6.659003 2.812888 6.168424 17 H 4.684814 4.557106 6.793265 2.596460 6.694746 18 H 5.300377 3.978102 6.434278 3.244868 6.894943 19 C 3.036974 5.332052 5.484145 4.363633 2.418266 20 H 2.697989 5.024894 5.646528 3.575457 2.895225 21 H 3.926730 5.767288 5.964307 5.037365 2.564652 22 H 3.531712 6.168200 6.057928 5.062871 3.225965 11 12 13 14 15 11 O 0.000000 12 O 5.080114 0.000000 13 O 2.262687 5.222997 0.000000 14 O 4.368289 2.267754 5.164780 0.000000 15 C 2.676303 6.301979 1.453126 6.342285 0.000000 16 H 2.921874 6.049531 2.075167 6.365932 1.094361 17 H 2.445545 6.874135 2.105237 6.599994 1.096001 18 H 3.691469 6.986172 2.004657 7.142545 1.094603 19 C 4.291084 2.707150 5.552639 1.454598 6.489015 20 H 3.323414 3.097769 4.795557 2.066826 5.591537 21 H 5.000649 2.387429 6.097967 2.113050 6.974063 22 H 4.867246 3.670768 6.341834 2.010538 7.268555 16 17 18 19 20 16 H 0.000000 17 H 1.802793 0.000000 18 H 1.815008 1.815982 0.000000 19 C 6.342420 6.637087 7.421699 0.000000 20 H 5.423504 5.667759 6.577906 1.095765 0.000000 21 H 6.676737 7.224351 7.892447 1.095853 1.806269 22 H 7.193250 7.293383 8.222203 1.094759 1.814496 21 22 21 H 0.000000 22 H 1.814802 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4743340 0.5400603 0.4528069 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.8885606162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000037 0.000112 -0.000060 Rot= 1.000000 0.000018 -0.000042 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223264565772 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.06D-04 Max=3.40D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.11D-05 Max=8.53D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.13D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.14D-07 Max=6.37D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.14D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=1.56D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113267 -0.000135637 0.000055288 2 6 0.000042603 0.000014148 0.000018066 3 6 0.000077671 -0.000224706 0.000130539 4 6 0.000077077 -0.000191338 0.000075817 5 1 0.000013096 0.000012086 -0.000002932 6 1 0.000005067 -0.000025512 0.000021850 7 1 0.000009263 -0.000012998 -0.000000247 8 1 0.000018316 -0.000012870 0.000003787 9 6 0.000207416 -0.000080475 -0.000019661 10 6 -0.000251533 0.000043912 0.000069618 11 8 0.000524895 0.000007870 -0.000216797 12 8 -0.000956195 0.000170699 0.000023003 13 8 0.000190218 0.000034860 -0.000008411 14 8 0.000026533 0.000018911 0.000055524 15 6 0.000323490 0.000233903 -0.000235500 16 1 0.000046650 0.000010272 -0.000031342 17 1 0.000028102 0.000037602 -0.000026516 18 1 0.000012761 0.000027571 -0.000017245 19 6 -0.000385567 0.000047036 0.000086881 20 1 -0.000053664 -0.000010613 0.000034269 21 1 -0.000054038 0.000022808 -0.000015193 22 1 -0.000015428 0.000012471 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956195 RMS 0.000173104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 39 Maximum DWI gradient std dev = 0.012539957 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 117 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 20.29451 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840608 2.255773 -0.152876 2 6 0 -2.023742 1.717273 0.158294 3 6 0 0.593871 0.335087 -0.704879 4 6 0 0.424245 1.507113 -0.082218 5 1 0 -2.964950 2.270649 0.121416 6 1 0 -0.184684 -0.109831 -1.345328 7 1 0 1.211351 1.959880 0.535462 8 1 0 -0.750514 3.304381 -0.457431 9 6 0 1.781101 -0.526679 -0.556689 10 6 0 -2.159493 0.311347 0.621931 11 8 0 1.899953 -1.677435 -0.910834 12 8 0 -2.162797 -0.117815 1.749154 13 8 0 2.801073 0.139145 0.092965 14 8 0 -2.293562 -0.503522 -0.481721 15 6 0 3.991598 -0.637202 0.395312 16 1 0 3.786701 -1.249585 1.278840 17 1 0 4.268107 -1.266448 -0.458392 18 1 0 4.741644 0.134458 0.595651 19 6 0 -2.347396 -1.937912 -0.246356 20 1 0 -1.318126 -2.313052 -0.268391 21 1 0 -2.827068 -2.162795 0.712950 22 1 0 -2.934493 -2.308565 -1.092791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336643 0.000000 3 C 2.459974 3.083408 0.000000 4 C 1.471509 2.468736 1.337955 0.000000 5 H 2.142029 1.092455 4.134534 3.480101 0.000000 6 H 2.729151 2.996886 1.101941 2.140269 3.943083 7 H 2.184468 3.266029 2.135341 1.098209 4.208266 8 H 1.095650 2.125827 3.268839 2.179682 2.511453 9 C 3.844277 4.474746 1.474488 2.490480 5.550664 10 C 2.473980 1.486612 3.056469 2.932812 2.176728 11 O 4.853381 5.297401 2.408010 3.606337 6.349818 12 O 3.316598 2.432636 3.718416 3.561896 2.999624 13 O 4.219288 5.076770 2.355141 2.747969 6.147450 14 O 3.135750 2.326876 3.015018 3.404223 2.917287 15 C 5.658624 6.464057 3.701393 4.189525 7.544811 16 H 5.979075 6.619601 4.079276 4.556092 7.701719 17 H 6.212757 6.990726 4.015679 4.754936 8.072444 18 H 6.018456 6.961827 4.351511 4.580788 8.011230 19 C 4.457145 3.691730 3.745373 4.424605 4.269498 20 H 4.595164 4.113815 3.295284 4.202877 4.886133 21 H 4.921323 4.000987 4.466819 4.967047 4.474858 22 H 5.108912 4.313009 4.425915 5.182835 4.737555 6 7 8 9 10 6 H 0.000000 7 H 3.125698 0.000000 8 H 3.572865 2.577292 0.000000 9 C 2.158709 2.774957 4.593032 0.000000 10 C 2.819109 3.753362 3.479726 4.197584 0.000000 11 O 2.644216 3.974419 5.661187 1.209869 4.773230 12 O 3.672713 4.144242 4.309871 4.586765 1.206160 13 O 3.323465 2.457254 4.789094 1.380476 4.991660 14 O 2.312613 4.403116 4.108736 4.075418 1.378418 15 C 4.555137 3.807131 6.225019 2.409319 6.227922 16 H 4.894609 4.181591 6.658796 2.813218 6.182658 17 H 4.685271 4.554195 6.788153 2.596559 6.706010 18 H 5.300545 3.974765 6.428156 3.244966 6.903454 19 C 3.037588 5.335607 5.484179 4.374057 2.418346 20 H 2.701604 5.030147 5.649201 3.588795 2.896212 21 H 3.928532 5.773801 5.964217 5.052136 2.564239 22 H 3.529824 6.169186 6.056287 5.069453 3.225653 11 12 13 14 15 11 O 0.000000 12 O 5.100382 0.000000 13 O 2.262651 5.239179 0.000000 14 O 4.375817 2.267747 5.167068 0.000000 15 C 2.676393 6.322913 1.453092 6.347463 0.000000 16 H 2.921909 6.074424 2.075171 6.373836 1.094357 17 H 2.445765 6.895589 2.105202 6.605914 1.096001 18 H 3.691566 7.004678 2.004628 7.145759 1.094607 19 C 4.306896 2.707192 5.562017 1.454568 6.502801 20 H 3.342570 3.098875 4.807457 2.066732 5.607329 21 H 5.021651 2.386822 6.112223 2.113067 6.994464 22 H 4.878863 3.670361 6.347757 2.010567 7.278643 16 17 18 19 20 16 H 0.000000 17 H 1.802779 0.000000 18 H 1.815003 1.815979 0.000000 19 C 6.358236 6.652872 7.433585 0.000000 20 H 5.439131 5.686605 6.592244 1.095725 0.000000 21 H 6.700457 7.246860 7.910533 1.095868 1.806243 22 H 7.205590 7.305198 8.230570 1.094769 1.814469 21 22 21 H 0.000000 22 H 1.814797 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4763946 0.5381994 0.4515304 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.7344565518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000036 0.000111 -0.000061 Rot= 1.000000 0.000017 -0.000041 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223331270963 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.94D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.06D-04 Max=3.39D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.10D-05 Max=8.52D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.12D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.11D-07 Max=6.40D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=1.56D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109269 -0.000131726 0.000055297 2 6 0.000041289 0.000012113 0.000016786 3 6 0.000076931 -0.000215778 0.000127433 4 6 0.000074847 -0.000184631 0.000076392 5 1 0.000012776 0.000011440 -0.000003048 6 1 0.000005169 -0.000024437 0.000021087 7 1 0.000008880 -0.000012597 0.000000208 8 1 0.000017670 -0.000012514 0.000003878 9 6 0.000200915 -0.000076843 -0.000017770 10 6 -0.000243601 0.000041615 0.000066811 11 8 0.000503702 0.000009266 -0.000205818 12 8 -0.000924038 0.000168478 0.000014689 13 8 0.000187368 0.000033368 -0.000010033 14 8 0.000024458 0.000014386 0.000056380 15 6 0.000313148 0.000225456 -0.000230878 16 1 0.000045155 0.000009894 -0.000031162 17 1 0.000026993 0.000036822 -0.000025832 18 1 0.000012272 0.000026356 -0.000016571 19 6 -0.000373775 0.000044726 0.000084851 20 1 -0.000053141 -0.000009765 0.000033903 21 1 -0.000052322 0.000022514 -0.000016025 22 1 -0.000013965 0.000011857 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924038 RMS 0.000167325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 41 Maximum DWI gradient std dev = 0.013198574 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 118 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 20.46798 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838304 2.253138 -0.151762 2 6 0 -2.022947 1.717586 0.158537 3 6 0 0.595388 0.330819 -0.702275 4 6 0 0.425767 1.503376 -0.080642 5 1 0 -2.962537 2.273824 0.120655 6 1 0 -0.183903 -0.115859 -1.340583 7 1 0 1.213588 1.956932 0.535659 8 1 0 -0.746193 3.301636 -0.456499 9 6 0 1.785154 -0.528048 -0.556983 10 6 0 -2.164415 0.312478 0.622566 11 8 0 1.907594 -1.677505 -0.913993 12 8 0 -2.176816 -0.115520 1.750165 13 8 0 2.803848 0.139779 0.092799 14 8 0 -2.293210 -0.503184 -0.481157 15 6 0 3.998016 -0.632662 0.390592 16 1 0 3.797344 -1.248415 1.272741 17 1 0 4.275353 -1.258333 -0.465467 18 1 0 4.745372 0.141414 0.591683 19 6 0 -2.355036 -1.937036 -0.244662 20 1 0 -1.327411 -2.316866 -0.260183 21 1 0 -2.841434 -2.158757 0.712006 22 1 0 -2.938784 -2.305932 -1.094189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336593 0.000000 3 C 2.460456 3.085417 0.000000 4 C 1.471419 2.469674 1.337943 0.000000 5 H 2.141729 1.092550 4.136582 3.480619 0.000000 6 H 2.730143 2.998493 1.101931 2.140344 3.945454 7 H 2.184158 3.267210 2.135157 1.098272 4.208641 8 H 1.095763 2.125461 3.268945 2.179104 2.510315 9 C 3.844701 4.478445 1.474552 2.490285 5.554299 10 C 2.474735 1.486493 3.061381 2.936287 2.176187 11 O 4.854988 5.303406 2.408335 3.606702 6.356231 12 O 3.319560 2.432536 3.728109 3.570170 2.996936 13 O 4.217980 5.078557 2.354981 2.746770 6.148667 14 O 3.134097 2.326815 3.014706 3.402872 2.919238 15 C 5.657912 6.467573 3.701423 4.188757 7.547835 16 H 5.981581 6.626794 4.080097 4.557580 7.709051 17 H 6.211145 6.993859 4.015424 4.753361 8.075068 18 H 6.015773 6.962907 4.351157 4.578859 8.011298 19 C 4.457204 3.691763 3.749344 4.426760 4.270112 20 H 4.597381 4.115325 3.301944 4.207151 4.888058 21 H 4.921732 4.000285 4.473245 4.971329 4.473493 22 H 5.107377 4.312398 4.426785 5.182501 4.738204 6 7 8 9 10 6 H 0.000000 7 H 3.125656 0.000000 8 H 3.574499 2.575529 0.000000 9 C 2.158961 2.774108 4.591763 0.000000 10 C 2.821321 3.758016 3.480057 4.206770 0.000000 11 O 2.644821 3.973949 5.660718 1.209835 4.785636 12 O 3.677557 4.155107 4.311960 4.603294 1.206158 13 O 3.323641 2.455014 4.785588 1.380560 4.999411 14 O 2.310370 4.402694 4.107374 4.079145 1.378441 15 C 4.555491 3.805270 6.221236 2.409481 6.238803 16 H 4.895148 4.182504 6.658601 2.813490 6.196910 17 H 4.685728 4.551328 6.783017 2.596687 6.717282 18 H 5.300716 3.971491 6.422069 3.245074 6.911973 19 C 3.038346 5.339191 5.484244 4.384514 2.418416 20 H 2.705421 5.035413 5.651895 3.602224 2.897115 21 H 3.930524 5.780414 5.964170 5.067036 2.563856 22 H 3.527959 6.170138 6.054661 5.075929 3.225363 11 12 13 14 15 11 O 0.000000 12 O 5.120541 0.000000 13 O 2.262614 5.255383 0.000000 14 O 4.383279 2.267737 5.169413 0.000000 15 C 2.676472 6.343849 1.453060 6.352656 0.000000 16 H 2.921828 6.099342 2.075183 6.381723 1.094353 17 H 2.446051 6.917046 2.105162 6.611847 1.096000 18 H 3.691681 7.023160 2.004596 7.148995 1.094611 19 C 4.322659 2.707216 5.571456 1.454539 6.516610 20 H 3.361772 3.099825 4.819440 2.066650 5.623186 21 H 5.042692 2.386275 6.126654 2.113080 7.015008 22 H 4.890274 3.669994 6.353603 2.010590 7.288594 16 17 18 19 20 16 H 0.000000 17 H 1.802764 0.000000 18 H 1.814999 1.815977 0.000000 19 C 6.374049 6.668693 7.445483 0.000000 20 H 5.454774 5.705576 6.606626 1.095685 0.000000 21 H 6.724323 7.269516 7.928738 1.095882 1.806216 22 H 7.217765 7.316867 8.238806 1.094779 1.814445 21 22 21 H 0.000000 22 H 1.814794 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4784992 0.5363473 0.4502535 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.5807800887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000036 0.000111 -0.000062 Rot= 1.000000 0.000016 -0.000041 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223395759811 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.93D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.05D-04 Max=3.37D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.09D-05 Max=8.51D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.73D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.11D-06 Max=2.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.08D-07 Max=6.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.14D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=1.56D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105285 -0.000127772 0.000055221 2 6 0.000040000 0.000010279 0.000015742 3 6 0.000075961 -0.000207066 0.000124209 4 6 0.000072568 -0.000177991 0.000076677 5 1 0.000012452 0.000010815 -0.000003119 6 1 0.000005246 -0.000023385 0.000020331 7 1 0.000008504 -0.000012199 0.000000616 8 1 0.000017026 -0.000012155 0.000003960 9 6 0.000194239 -0.000073358 -0.000015933 10 6 -0.000235664 0.000039317 0.000064206 11 8 0.000482574 0.000010236 -0.000194761 12 8 -0.000892059 0.000166004 0.000006765 13 8 0.000184168 0.000031950 -0.000011741 14 8 0.000022796 0.000010280 0.000057099 15 6 0.000302693 0.000217171 -0.000226127 16 1 0.000043652 0.000009544 -0.000030965 17 1 0.000025881 0.000036049 -0.000025118 18 1 0.000011768 0.000025159 -0.000015902 19 6 -0.000361507 0.000042532 0.000082591 20 1 -0.000052601 -0.000008880 0.000033484 21 1 -0.000050522 0.000022210 -0.000016903 22 1 -0.000012461 0.000011261 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892059 RMS 0.000161549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 44 Maximum DWI gradient std dev = 0.013937655 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 119 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 20.64145 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836002 2.250493 -0.150612 2 6 0 -2.022150 1.717873 0.158768 3 6 0 0.596935 0.326581 -0.699649 4 6 0 0.427293 1.499647 -0.079007 5 1 0 -2.960117 2.276958 0.119852 6 1 0 -0.183068 -0.121833 -1.335848 7 1 0 1.215803 1.953973 0.535956 8 1 0 -0.741881 3.298883 -0.455513 9 6 0 1.789207 -0.529400 -0.557250 10 6 0 -2.169338 0.313601 0.623169 11 8 0 1.915171 -1.677559 -0.917086 12 8 0 -2.190831 -0.113184 1.751090 13 8 0 2.806666 0.140414 0.092599 14 8 0 -2.292867 -0.502895 -0.480566 15 6 0 4.004439 -0.628132 0.385807 16 1 0 3.807985 -1.247312 1.266501 17 1 0 4.282595 -1.250146 -0.472647 18 1 0 4.749097 0.148325 0.587742 19 6 0 -2.362684 -1.936169 -0.242962 20 1 0 -1.336751 -2.320652 -0.251771 21 1 0 -2.855947 -2.154682 0.710940 22 1 0 -2.942889 -2.303360 -1.095661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336543 0.000000 3 C 2.460932 3.087422 0.000000 4 C 1.471330 2.470614 1.337931 0.000000 5 H 2.141429 1.092645 4.138619 3.481136 0.000000 6 H 2.731124 3.000102 1.101921 2.140418 3.947817 7 H 2.183850 3.268387 2.134976 1.098335 4.209010 8 H 1.095876 2.125094 3.269038 2.178526 2.509172 9 C 3.845111 4.482115 1.474616 2.490092 5.557894 10 C 2.475495 1.486375 3.066314 2.939770 2.175645 11 O 4.856545 5.309323 2.408652 3.607048 6.362537 12 O 3.322500 2.432429 3.737801 3.578415 2.994247 13 O 4.216706 5.080376 2.354830 2.745610 6.149906 14 O 3.132487 2.326767 3.014463 3.401573 2.921183 15 C 5.657216 6.471094 3.701455 4.188014 7.550849 16 H 5.984101 6.633993 4.080898 4.559085 7.716378 17 H 6.209526 6.996972 4.015182 4.751806 8.077647 18 H 6.013119 6.963999 4.350816 4.576965 8.011365 19 C 4.457290 3.691798 3.753391 4.428960 4.270715 20 H 4.599604 4.116794 3.308713 4.211459 4.889933 21 H 4.922197 3.999599 4.479824 4.975722 4.472100 22 H 5.105847 4.311805 4.427615 5.182141 4.738891 6 7 8 9 10 6 H 0.000000 7 H 3.125614 0.000000 8 H 3.576110 2.573775 0.000000 9 C 2.159212 2.773271 4.590480 0.000000 10 C 2.823583 3.762659 3.480387 4.215936 0.000000 11 O 2.645421 3.973471 5.660208 1.209801 4.797950 12 O 3.682442 4.165915 4.314019 4.619781 1.206157 13 O 3.323815 2.452836 4.782106 1.380643 5.007206 14 O 2.308239 4.402305 4.106057 4.082881 1.378462 15 C 4.555836 3.803459 6.217461 2.409638 6.249698 16 H 4.895654 4.183459 6.658416 2.813704 6.211177 17 H 4.686187 4.548502 6.777855 2.596847 6.728562 18 H 5.300890 3.968276 6.416014 3.245191 6.920499 19 C 3.039234 5.342798 5.484337 4.394994 2.418477 20 H 2.709431 5.040681 5.654605 3.615732 2.897933 21 H 3.932697 5.787125 5.964165 5.082057 2.563505 22 H 3.526098 6.171044 6.053046 5.082279 3.225096 11 12 13 14 15 11 O 0.000000 12 O 5.140592 0.000000 13 O 2.262576 5.271611 0.000000 14 O 4.390669 2.267725 5.171809 0.000000 15 C 2.676539 6.364789 1.453029 6.357857 0.000000 16 H 2.921627 6.124285 2.075203 6.389585 1.094349 17 H 2.446406 6.938510 2.105119 6.617790 1.095999 18 H 3.691814 7.041617 2.004561 7.152246 1.094614 19 C 4.338360 2.707222 5.580947 1.454512 6.530433 20 H 3.381008 3.100617 4.831495 2.066578 5.639099 21 H 5.063762 2.385793 6.141254 2.113089 7.035692 22 H 4.901456 3.669667 6.359354 2.010608 7.298390 16 17 18 19 20 16 H 0.000000 17 H 1.802747 0.000000 18 H 1.814995 1.815976 0.000000 19 C 6.389848 6.684542 7.457386 0.000000 20 H 5.470422 5.724667 6.621041 1.095647 0.000000 21 H 6.748330 7.292314 7.947057 1.095895 1.806188 22 H 7.229755 7.328371 8.246894 1.094789 1.814422 21 22 21 H 0.000000 22 H 1.814792 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4806485 0.5345046 0.4489767 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4276291937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000036 0.000110 -0.000063 Rot= 1.000000 0.000015 -0.000041 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223458029106 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.05D-04 Max=3.36D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.07D-05 Max=8.50D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.72D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.09D-06 Max=2.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.06D-07 Max=6.46D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.13D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.85D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=1.57D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101307 -0.000123761 0.000055072 2 6 0.000038712 0.000008578 0.000014916 3 6 0.000074760 -0.000198520 0.000120866 4 6 0.000070241 -0.000171421 0.000076694 5 1 0.000012133 0.000010211 -0.000003151 6 1 0.000005295 -0.000022353 0.000019576 7 1 0.000008137 -0.000011805 0.000000985 8 1 0.000016387 -0.000011792 0.000004034 9 6 0.000187439 -0.000070028 -0.000014147 10 6 -0.000227696 0.000037095 0.000061799 11 8 0.000461514 0.000010815 -0.000183639 12 8 -0.000860270 0.000163279 -0.000000788 13 8 0.000180645 0.000030607 -0.000013535 14 8 0.000021504 0.000006560 0.000057672 15 6 0.000292137 0.000209020 -0.000221251 16 1 0.000042141 0.000009222 -0.000030749 17 1 0.000024767 0.000035277 -0.000024372 18 1 0.000011251 0.000023978 -0.000015239 19 6 -0.000348797 0.000040423 0.000080127 20 1 -0.000052050 -0.000007967 0.000033014 21 1 -0.000048639 0.000021900 -0.000017825 22 1 -0.000010918 0.000010682 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860270 RMS 0.000155777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 45 Maximum DWI gradient std dev = 0.014755172 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 120 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 20.81492 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833702 2.247841 -0.149423 2 6 0 -2.021351 1.718135 0.158990 3 6 0 0.598511 0.322374 -0.697000 4 6 0 0.428825 1.495924 -0.077314 5 1 0 -2.957690 2.280055 0.119015 6 1 0 -0.182181 -0.127752 -1.331126 7 1 0 1.217998 1.951003 0.536351 8 1 0 -0.737575 3.296125 -0.454470 9 6 0 1.793258 -0.530737 -0.557490 10 6 0 -2.174260 0.314717 0.623743 11 8 0 1.922680 -1.677601 -0.920106 12 8 0 -2.204847 -0.110808 1.751930 13 8 0 2.809526 0.141049 0.092362 14 8 0 -2.292527 -0.502653 -0.479948 15 6 0 4.010865 -0.623611 0.380954 16 1 0 3.818622 -1.246274 1.260115 17 1 0 4.289831 -1.241882 -0.479935 18 1 0 4.752817 0.155194 0.583828 19 6 0 -2.370329 -1.935309 -0.241259 20 1 0 -1.346141 -2.324405 -0.243151 21 1 0 -2.870605 -2.150570 0.709740 22 1 0 -2.946789 -2.300851 -1.097214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336494 0.000000 3 C 2.461402 3.089424 0.000000 4 C 1.471242 2.471554 1.337918 0.000000 5 H 2.141126 1.092741 4.140647 3.481650 0.000000 6 H 2.732095 3.001714 1.101910 2.140490 3.950176 7 H 2.183545 3.269558 2.134796 1.098397 4.209372 8 H 1.095990 2.124727 3.269120 2.177948 2.508025 9 C 3.845508 4.485756 1.474681 2.489900 5.561449 10 C 2.476258 1.486257 3.071267 2.943261 2.175101 11 O 4.858054 5.315153 2.408962 3.607376 6.368738 12 O 3.325418 2.432317 3.747495 3.586635 2.991556 13 O 4.215464 5.082225 2.354689 2.744488 6.151165 14 O 3.130916 2.326731 3.014279 3.400321 2.923125 15 C 5.656533 6.474618 3.701491 4.187297 7.553850 16 H 5.986631 6.641196 4.081676 4.560602 7.723698 17 H 6.207897 7.000067 4.014954 4.750268 8.080181 18 H 6.010492 6.965100 4.350486 4.575103 8.011429 19 C 4.457398 3.691834 3.757504 4.431196 4.271309 20 H 4.601827 4.118222 3.315582 4.215794 4.891759 21 H 4.922718 3.998930 4.486551 4.980222 4.470680 22 H 5.104316 4.311233 4.428389 5.181744 4.739623 6 7 8 9 10 6 H 0.000000 7 H 3.125570 0.000000 8 H 3.577697 2.572032 0.000000 9 C 2.159460 2.772444 4.589183 0.000000 10 C 2.825893 3.767292 3.480719 4.225081 0.000000 11 O 2.646017 3.972985 5.659658 1.209768 4.810169 12 O 3.687370 4.176670 4.316049 4.636227 1.206157 13 O 3.323985 2.450718 4.778646 1.380726 5.015043 14 O 2.306212 4.401940 4.104782 4.086618 1.378482 15 C 4.556175 3.801696 6.213691 2.409789 6.260606 16 H 4.896125 4.184455 6.658238 2.813855 6.225456 17 H 4.686651 4.545713 6.772663 2.597040 6.739850 18 H 5.301066 3.965114 6.409986 3.245319 6.929029 19 C 3.040241 5.346418 5.484454 4.405483 2.418530 20 H 2.713628 5.045943 5.657328 3.629309 2.898663 21 H 3.935042 5.793932 5.964201 5.097191 2.563188 22 H 3.524221 6.171892 6.051436 5.088483 3.224854 11 12 13 14 15 11 O 0.000000 12 O 5.160533 0.000000 13 O 2.262537 5.287867 0.000000 14 O 4.397978 2.267711 5.174247 0.000000 15 C 2.676596 6.385736 1.452999 6.363060 0.000000 16 H 2.921302 6.149256 2.075233 6.397417 1.094345 17 H 2.446835 6.959984 2.105071 6.623737 1.095997 18 H 3.691968 7.060050 2.004524 7.155505 1.094618 19 C 4.353984 2.707211 5.590480 1.454486 6.544260 20 H 3.400267 3.101247 4.843614 2.066519 5.655061 21 H 5.084849 2.385377 6.156019 2.113094 7.056511 22 H 4.912386 3.669385 6.364993 2.010620 7.308014 16 17 18 19 20 16 H 0.000000 17 H 1.802728 0.000000 18 H 1.814992 1.815976 0.000000 19 C 6.405623 6.700413 7.469282 0.000000 20 H 5.486069 5.743875 6.635480 1.095610 0.000000 21 H 6.772476 7.315250 7.965486 1.095907 1.806160 22 H 7.241542 7.339695 8.254816 1.094800 1.814402 21 22 21 H 0.000000 22 H 1.814792 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4828434 0.5326721 0.4477006 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.2750988849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000036 0.000110 -0.000065 Rot= 1.000000 0.000014 -0.000041 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223518076101 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.92D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=3.34D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.06D-05 Max=8.49D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.72D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.08D-06 Max=2.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.03D-07 Max=6.49D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.13D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.84D-09 Max=1.57D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097336 -0.000119700 0.000054855 2 6 0.000037428 0.000007024 0.000014284 3 6 0.000073357 -0.000190120 0.000117404 4 6 0.000067866 -0.000164913 0.000076470 5 1 0.000011816 0.000009627 -0.000003147 6 1 0.000005317 -0.000021338 0.000018821 7 1 0.000007776 -0.000011415 0.000001319 8 1 0.000015752 -0.000011424 0.000004101 9 6 0.000180518 -0.000066830 -0.000012413 10 6 -0.000219724 0.000034912 0.000059560 11 8 0.000440525 0.000011028 -0.000172469 12 8 -0.000828661 0.000160316 -0.000007980 13 8 0.000176831 0.000029343 -0.000015418 14 8 0.000020566 0.000003210 0.000058115 15 6 0.000281490 0.000200982 -0.000216251 16 1 0.000040621 0.000008925 -0.000030513 17 1 0.000023650 0.000034504 -0.000023596 18 1 0.000010723 0.000022809 -0.000014581 19 6 -0.000335682 0.000038384 0.000077487 20 1 -0.000051497 -0.000007025 0.000032496 21 1 -0.000046671 0.000021582 -0.000018792 22 1 -0.000009338 0.000010121 0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828661 RMS 0.000150011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 45 Maximum DWI gradient std dev = 0.015669322 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 121 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 20.98839 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831404 2.245180 -0.148194 2 6 0 -2.020549 1.718375 0.159207 3 6 0 0.600112 0.318194 -0.694331 4 6 0 0.430361 1.492206 -0.075563 5 1 0 -2.955255 2.283115 0.118150 6 1 0 -0.181244 -0.133618 -1.326416 7 1 0 1.220174 1.948020 0.536841 8 1 0 -0.733277 3.293360 -0.453370 9 6 0 1.797305 -0.532061 -0.557702 10 6 0 -2.179183 0.315825 0.624288 11 8 0 1.930118 -1.677636 -0.923048 12 8 0 -2.218867 -0.108395 1.752685 13 8 0 2.812427 0.141687 0.092082 14 8 0 -2.292184 -0.502454 -0.479305 15 6 0 4.017294 -0.619097 0.376031 16 1 0 3.829253 -1.245301 1.253580 17 1 0 4.297062 -1.233536 -0.487333 18 1 0 4.756530 0.162023 0.579942 19 6 0 -2.377963 -1.934454 -0.239557 20 1 0 -1.355573 -2.328118 -0.234317 21 1 0 -2.885406 -2.146421 0.708394 22 1 0 -2.950464 -2.298405 -1.098854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336445 0.000000 3 C 2.461865 3.091423 0.000000 4 C 1.471154 2.472494 1.337907 0.000000 5 H 2.140823 1.092837 4.142665 3.482162 0.000000 6 H 2.733057 3.003331 1.101900 2.140560 3.952532 7 H 2.183242 3.270723 2.134618 1.098458 4.209726 8 H 1.096103 2.124359 3.269190 2.177371 2.506874 9 C 3.845891 4.489368 1.474745 2.489709 5.564963 10 C 2.477024 1.486140 3.076238 2.946758 2.174556 11 O 4.859515 5.320896 2.409266 3.607687 6.374834 12 O 3.328319 2.432198 3.757194 3.594832 2.988861 13 O 4.214252 5.084103 2.354556 2.743400 6.152442 14 O 3.129378 2.326707 3.014146 3.399107 2.925066 15 C 5.655861 6.478143 3.701530 4.186601 7.556837 16 H 5.989170 6.648399 4.082429 4.562131 7.731007 17 H 6.206258 7.003142 4.014741 4.748747 8.082669 18 H 6.007889 6.966208 4.350169 4.573272 8.011486 19 C 4.457526 3.691871 3.761672 4.433461 4.271897 20 H 4.604045 4.119606 3.322542 4.220147 4.893535 21 H 4.923294 3.998278 4.493418 4.984828 4.469234 22 H 5.102778 4.310682 4.429088 5.181297 4.740406 6 7 8 9 10 6 H 0.000000 7 H 3.125527 0.000000 8 H 3.579264 2.570297 0.000000 9 C 2.159707 2.771625 4.587872 0.000000 10 C 2.828251 3.771914 3.481050 4.234202 0.000000 11 O 2.646610 3.972491 5.659070 1.209736 4.822291 12 O 3.692344 4.187376 4.318054 4.652635 1.206158 13 O 3.324153 2.448657 4.775204 1.380807 5.022921 14 O 2.304280 4.401594 4.103544 4.090347 1.378502 15 C 4.556505 3.799978 6.209923 2.409935 6.271526 16 H 4.896560 4.185488 6.658063 2.813941 6.239746 17 H 4.687121 4.542958 6.767440 2.597268 6.751145 18 H 5.301247 3.962002 6.403982 3.245458 6.937560 19 C 3.041356 5.350046 5.484592 4.415970 2.418573 20 H 2.718006 5.051189 5.660058 3.642943 2.899305 21 H 3.937552 5.800833 5.964275 5.112430 2.562904 22 H 3.522310 6.172669 6.049827 5.094519 3.224638 11 12 13 14 15 11 O 0.000000 12 O 5.180361 0.000000 13 O 2.262498 5.304155 0.000000 14 O 4.405200 2.267694 5.176722 0.000000 15 C 2.676643 6.406691 1.452971 6.368258 0.000000 16 H 2.920845 6.174254 2.075271 6.405209 1.094341 17 H 2.447345 6.981471 2.105018 6.629683 1.095994 18 H 3.692144 7.078461 2.004485 7.158764 1.094621 19 C 4.369517 2.707182 5.600044 1.454462 6.558081 20 H 3.419538 3.101713 4.855790 2.066472 5.671065 21 H 5.105941 2.385030 6.170946 2.113094 7.077461 22 H 4.923041 3.669149 6.370501 2.010625 7.317446 16 17 18 19 20 16 H 0.000000 17 H 1.802709 0.000000 18 H 1.814990 1.815976 0.000000 19 C 6.421365 6.716296 7.481162 0.000000 20 H 5.501704 5.763194 6.649933 1.095573 0.000000 21 H 6.796756 7.338322 7.984021 1.095919 1.806131 22 H 7.253105 7.350818 8.262555 1.094810 1.814383 21 22 21 H 0.000000 22 H 1.814794 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4850845 0.5308507 0.4464259 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.1232840734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000037 0.000110 -0.000066 Rot= 1.000000 0.000013 -0.000040 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223575898690 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.91D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=3.33D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.05D-05 Max=8.49D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.72D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.07D-06 Max=2.51D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=6.01D-07 Max=6.52D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.13D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.58D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093374 -0.000115584 0.000054571 2 6 0.000036142 0.000005609 0.000013824 3 6 0.000071770 -0.000181845 0.000113827 4 6 0.000065446 -0.000158459 0.000076029 5 1 0.000011499 0.000009061 -0.000003111 6 1 0.000005317 -0.000020338 0.000018064 7 1 0.000007421 -0.000011029 0.000001623 8 1 0.000015120 -0.000011053 0.000004160 9 6 0.000173490 -0.000063751 -0.000010734 10 6 -0.000211743 0.000032763 0.000057490 11 8 0.000419614 0.000010899 -0.000161262 12 8 -0.000797242 0.000157128 -0.000014842 13 8 0.000172752 0.000028156 -0.000017385 14 8 0.000019952 0.000000204 0.000058431 15 6 0.000270765 0.000193035 -0.000211132 16 1 0.000039093 0.000008653 -0.000030259 17 1 0.000022531 0.000033728 -0.000022788 18 1 0.000010187 0.000021649 -0.000013930 19 6 -0.000322200 0.000036393 0.000074701 20 1 -0.000050950 -0.000006053 0.000031928 21 1 -0.000044617 0.000021257 -0.000019809 22 1 -0.000007722 0.000009576 0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797242 RMS 0.000144252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.016697036 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 122 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 21.16186 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829108 2.242513 -0.146923 2 6 0 -2.019745 1.718592 0.159422 3 6 0 0.601738 0.314042 -0.691642 4 6 0 0.431900 1.488493 -0.073755 5 1 0 -2.952812 2.286142 0.117263 6 1 0 -0.180260 -0.139431 -1.321721 7 1 0 1.222329 1.945022 0.537428 8 1 0 -0.728983 3.290591 -0.452209 9 6 0 1.801344 -0.533374 -0.557885 10 6 0 -2.184105 0.316927 0.624806 11 8 0 1.937479 -1.677670 -0.925905 12 8 0 -2.232894 -0.105944 1.753355 13 8 0 2.815367 0.142329 0.091755 14 8 0 -2.291832 -0.502298 -0.478635 15 6 0 4.023724 -0.614587 0.371036 16 1 0 3.839875 -1.244393 1.246888 17 1 0 4.304287 -1.225104 -0.494844 18 1 0 4.760234 0.168811 0.576084 19 6 0 -2.385578 -1.933603 -0.237859 20 1 0 -1.365041 -2.331785 -0.225260 21 1 0 -2.900348 -2.142234 0.706889 22 1 0 -2.953891 -2.296027 -1.100587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336397 0.000000 3 C 2.462324 3.093420 0.000000 4 C 1.471068 2.473435 1.337895 0.000000 5 H 2.140518 1.092934 4.144675 3.482672 0.000000 6 H 2.734010 3.004953 1.101889 2.140630 3.954886 7 H 2.182942 3.271881 2.134442 1.098519 4.210072 8 H 1.096217 2.123991 3.269249 2.176794 2.505719 9 C 3.846260 4.492951 1.474809 2.489519 5.568438 10 C 2.477794 1.486022 3.081228 2.950260 2.174010 11 O 4.860931 5.326552 2.409564 3.607979 6.380827 12 O 3.331204 2.432075 3.766900 3.603011 2.986161 13 O 4.213067 5.086010 2.354432 2.742347 6.153737 14 O 3.127871 2.326694 3.014055 3.397924 2.927010 15 C 5.655199 6.481668 3.701570 4.185927 7.559807 16 H 5.991713 6.655600 4.083155 4.563668 7.738303 17 H 6.204609 7.006197 4.014545 4.747243 8.085111 18 H 6.005308 6.967320 4.349864 4.571470 8.011535 19 C 4.457668 3.691909 3.765884 4.435746 4.272483 20 H 4.606252 4.120944 3.329585 4.224509 4.895262 21 H 4.923924 3.997644 4.500420 4.989534 4.467765 22 H 5.101227 4.310153 4.429695 5.180787 4.741248 6 7 8 9 10 6 H 0.000000 7 H 3.125482 0.000000 8 H 3.580810 2.568571 0.000000 9 C 2.159952 2.770815 4.586549 0.000000 10 C 2.830658 3.776523 3.481381 4.243298 0.000000 11 O 2.647200 3.971986 5.658447 1.209704 4.834312 12 O 3.697367 4.198036 4.320035 4.669005 1.206160 13 O 3.324317 2.446650 4.771778 1.380887 5.030840 14 O 2.302433 4.401260 4.102341 4.094061 1.378520 15 C 4.556828 3.798301 6.206155 2.410075 6.282456 16 H 4.896957 4.186555 6.657888 2.813959 6.254042 17 H 4.687599 4.540237 6.762184 2.597535 6.762449 18 H 5.301431 3.958938 6.398000 3.245609 6.946090 19 C 3.042570 5.353671 5.484747 4.426440 2.418608 20 H 2.722563 5.056407 5.662790 3.656626 2.899855 21 H 3.940222 5.807826 5.964387 5.127766 2.562657 22 H 3.520346 6.173363 6.048215 5.100366 3.224450 11 12 13 14 15 11 O 0.000000 12 O 5.200074 0.000000 13 O 2.262457 5.320479 0.000000 14 O 4.412325 2.267676 5.179224 0.000000 15 C 2.676680 6.427659 1.452944 6.373444 0.000000 16 H 2.920251 6.199282 2.075319 6.412953 1.094337 17 H 2.447940 7.002975 2.104960 6.635623 1.095990 18 H 3.692344 7.096852 2.004442 7.162015 1.094625 19 C 4.384943 2.707136 5.609631 1.454439 6.571887 20 H 3.438809 3.102009 4.868012 2.066437 5.687101 21 H 5.127026 2.384756 6.186033 2.113089 7.098540 22 H 4.933395 3.668963 6.375860 2.010624 7.326665 16 17 18 19 20 16 H 0.000000 17 H 1.802687 0.000000 18 H 1.814989 1.815977 0.000000 19 C 6.437060 6.732184 7.493015 0.000000 20 H 5.517317 5.782620 6.664392 1.095538 0.000000 21 H 6.821167 7.361525 8.002659 1.095930 1.806101 22 H 7.264422 7.361722 8.270090 1.094820 1.814366 21 22 21 H 0.000000 22 H 1.814797 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4873729 0.5290411 0.4451530 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.9722800202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000038 0.000110 -0.000068 Rot= 1.000000 0.000012 -0.000040 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223631495667 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.90D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=3.32D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.03D-05 Max=8.48D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.72D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.05D-06 Max=2.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.98D-07 Max=6.54D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.13D-07 Max=1.47D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.59D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089415 -0.000111414 0.000054225 2 6 0.000034851 0.000004324 0.000013517 3 6 0.000070013 -0.000173677 0.000110141 4 6 0.000062986 -0.000152050 0.000075392 5 1 0.000011183 0.000008513 -0.000003047 6 1 0.000005293 -0.000019351 0.000017301 7 1 0.000007072 -0.000010648 0.000001901 8 1 0.000014492 -0.000010678 0.000004212 9 6 0.000166367 -0.000060780 -0.000009114 10 6 -0.000203765 0.000030650 0.000055567 11 8 0.000398791 0.000010455 -0.000150032 12 8 -0.000766005 0.000153722 -0.000021381 13 8 0.000168432 0.000027046 -0.000019432 14 8 0.000019639 -0.000002477 0.000058628 15 6 0.000259974 0.000185161 -0.000205896 16 1 0.000037557 0.000008404 -0.000029985 17 1 0.000021409 0.000032945 -0.000021950 18 1 0.000009644 0.000020497 -0.000013288 19 6 -0.000308385 0.000034433 0.000071787 20 1 -0.000050418 -0.000005053 0.000031312 21 1 -0.000042474 0.000020925 -0.000020874 22 1 -0.000006074 0.000009050 0.000001016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766005 RMS 0.000138504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.017855502 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 123 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 21.33533 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826815 2.239838 -0.145608 2 6 0 -2.018939 1.718790 0.159639 3 6 0 0.603386 0.309918 -0.688934 4 6 0 0.433441 1.484783 -0.071890 5 1 0 -2.950360 2.289138 0.116359 6 1 0 -0.179232 -0.145189 -1.317044 7 1 0 1.224465 1.942006 0.538113 8 1 0 -0.724695 3.287817 -0.450983 9 6 0 1.805373 -0.534678 -0.558040 10 6 0 -2.189027 0.318023 0.625298 11 8 0 1.944760 -1.677706 -0.928668 12 8 0 -2.246935 -0.103457 1.753940 13 8 0 2.818345 0.142976 0.091375 14 8 0 -2.291465 -0.502182 -0.477941 15 6 0 4.030152 -0.610080 0.365964 16 1 0 3.850485 -1.243551 1.240036 17 1 0 4.311507 -1.216583 -0.502471 18 1 0 4.763928 0.175559 0.572255 19 6 0 -2.393162 -1.932754 -0.236169 20 1 0 -1.374537 -2.335401 -0.215974 21 1 0 -2.915428 -2.138008 0.705210 22 1 0 -2.957049 -2.293718 -1.102420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336349 0.000000 3 C 2.462777 3.095413 0.000000 4 C 1.470982 2.474375 1.337883 0.000000 5 H 2.140211 1.093031 4.146676 3.483179 0.000000 6 H 2.734956 3.006582 1.101879 2.140698 3.957240 7 H 2.182643 3.273032 2.134267 1.098579 4.210409 8 H 1.096331 2.123623 3.269297 2.176217 2.504561 9 C 3.846616 4.496504 1.474873 2.489330 5.571872 10 C 2.478567 1.485906 3.086234 2.953767 2.173463 11 O 4.862300 5.332120 2.409856 3.608253 6.386716 12 O 3.334075 2.431946 3.776617 3.611174 2.983452 13 O 4.211910 5.087943 2.354314 2.741326 6.155047 14 O 3.126391 2.326692 3.013998 3.396766 2.928960 15 C 5.654544 6.485191 3.701612 4.185271 7.562759 16 H 5.994259 6.662796 4.083851 4.565210 7.745581 17 H 6.202947 7.009233 4.014366 4.745753 8.087506 18 H 6.002748 6.968436 4.349570 4.569694 8.011573 19 C 4.457822 3.691948 3.770129 4.438044 4.273069 20 H 4.608445 4.122233 3.336702 4.228871 4.896941 21 H 4.924606 3.997028 4.507552 4.994340 4.466273 22 H 5.099659 4.309648 4.430190 5.180201 4.742155 6 7 8 9 10 6 H 0.000000 7 H 3.125437 0.000000 8 H 3.582335 2.566855 0.000000 9 C 2.160196 2.770012 4.585213 0.000000 10 C 2.833114 3.781118 3.481713 4.252367 0.000000 11 O 2.647789 3.971472 5.657791 1.209672 4.846230 12 O 3.702442 4.208654 4.321995 4.685339 1.206164 13 O 3.324478 2.444695 4.768365 1.380966 5.038799 14 O 2.300666 4.400930 4.101169 4.097749 1.378538 15 C 4.557144 3.796664 6.202385 2.410210 6.293395 16 H 4.897313 4.187653 6.657710 2.813904 6.268343 17 H 4.688087 4.537546 6.756893 2.597843 6.773760 18 H 5.301619 3.955919 6.392038 3.245774 6.954617 19 C 3.043873 5.357285 5.484915 4.436881 2.418635 20 H 2.727295 5.061588 5.665519 3.670346 2.900309 21 H 3.943046 5.814908 5.964535 5.143192 2.562447 22 H 3.518310 6.173958 6.046595 5.105999 3.224292 11 12 13 14 15 11 O 0.000000 12 O 5.219670 0.000000 13 O 2.262415 5.336844 0.000000 14 O 4.419345 2.267655 5.181747 0.000000 15 C 2.676707 6.448640 1.452917 6.378609 0.000000 16 H 2.919513 6.224342 2.075377 6.420639 1.094334 17 H 2.448626 7.024500 2.104896 6.641551 1.095986 18 H 3.692570 7.115225 2.004395 7.165250 1.094629 19 C 4.400247 2.707073 5.619230 1.454418 6.585666 20 H 3.458067 3.102131 4.880274 2.066416 5.703161 21 H 5.148093 2.384558 6.201277 2.113079 7.119742 22 H 4.943418 3.668828 6.381050 2.010616 7.335650 16 17 18 19 20 16 H 0.000000 17 H 1.802664 0.000000 18 H 1.814988 1.815979 0.000000 19 C 6.452697 6.748067 7.504830 0.000000 20 H 5.532897 5.802149 6.678846 1.095504 0.000000 21 H 6.845704 7.384856 8.021395 1.095940 1.806070 22 H 7.275470 7.372385 8.277400 1.094830 1.814350 21 22 21 H 0.000000 22 H 1.814801 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4897092 0.5272442 0.4438825 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.8221844993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000039 0.000110 -0.000069 Rot= 1.000000 0.000011 -0.000040 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223684866907 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.64D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.89D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=3.30D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.02D-05 Max=8.47D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.04D-06 Max=2.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.96D-07 Max=6.57D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.12D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.59D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085464 -0.000107193 0.000053820 2 6 0.000033555 0.000003171 0.000013344 3 6 0.000068107 -0.000165603 0.000106349 4 6 0.000060482 -0.000145681 0.000074580 5 1 0.000010865 0.000007982 -0.000002958 6 1 0.000005250 -0.000018375 0.000016534 7 1 0.000006726 -0.000010269 0.000002156 8 1 0.000013868 -0.000010298 0.000004258 9 6 0.000159170 -0.000057889 -0.000007541 10 6 -0.000195799 0.000028557 0.000053809 11 8 0.000378064 0.000009708 -0.000138798 12 8 -0.000734950 0.000150114 -0.000027636 13 8 0.000163889 0.000026009 -0.000021558 14 8 0.000019603 -0.000004855 0.000058703 15 6 0.000249126 0.000177345 -0.000200549 16 1 0.000036015 0.000008179 -0.000029690 17 1 0.000020285 0.000032154 -0.000021081 18 1 0.000009096 0.000019350 -0.000012656 19 6 -0.000294273 0.000032487 0.000068772 20 1 -0.000049910 -0.000004022 0.000030645 21 1 -0.000040240 0.000020587 -0.000021993 22 1 -0.000004394 0.000008542 0.000001489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734950 RMS 0.000132770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 15 Maximum DWI gradient std dev = 0.019169774 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 124 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 21.50880 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824523 2.237159 -0.144247 2 6 0 -2.018130 1.718969 0.159861 3 6 0 0.605054 0.305821 -0.686208 4 6 0 0.434985 1.481077 -0.069968 5 1 0 -2.947899 2.292106 0.115446 6 1 0 -0.178161 -0.150891 -1.312388 7 1 0 1.226581 1.938970 0.538897 8 1 0 -0.720411 3.285041 -0.449690 9 6 0 1.809389 -0.535975 -0.558164 10 6 0 -2.193950 0.319115 0.625764 11 8 0 1.951955 -1.677752 -0.931331 12 8 0 -2.260992 -0.100934 1.754438 13 8 0 2.821361 0.143630 0.090937 14 8 0 -2.291076 -0.502104 -0.477223 15 6 0 4.036578 -0.605576 0.360813 16 1 0 3.861079 -1.242773 1.233017 17 1 0 4.318721 -1.207969 -0.510217 18 1 0 4.767610 0.182267 0.568454 19 6 0 -2.400706 -1.931907 -0.234490 20 1 0 -1.384055 -2.338959 -0.206449 21 1 0 -2.930645 -2.133746 0.703344 22 1 0 -2.959910 -2.291483 -1.104359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336301 0.000000 3 C 2.463225 3.097405 0.000000 4 C 1.470897 2.475316 1.337872 0.000000 5 H 2.139904 1.093128 4.148669 3.483684 0.000000 6 H 2.735894 3.008218 1.101868 2.140765 3.959595 7 H 2.182345 3.274175 2.134093 1.098639 4.210737 8 H 1.096445 2.123254 3.269335 2.175641 2.503399 9 C 3.846958 4.500026 1.474936 2.489140 5.575265 10 C 2.479342 1.485789 3.091257 2.957278 2.172914 11 O 4.863626 5.337601 2.410143 3.608510 6.392502 12 O 3.336934 2.431811 3.786347 3.619324 2.980734 13 O 4.210777 5.089903 2.354204 2.740336 6.156372 14 O 3.124934 2.326702 3.013965 3.395625 2.930918 15 C 5.653895 6.488712 3.701655 4.184634 7.565691 16 H 5.996803 6.669983 4.084515 4.566754 7.752839 17 H 6.201273 7.012250 4.014206 4.744280 8.089854 18 H 6.000206 6.969553 4.349289 4.567946 8.011599 19 C 4.457982 3.691987 3.774396 4.440345 4.273659 20 H 4.610618 4.123471 3.343887 4.233226 4.898570 21 H 4.925339 3.996432 4.514809 4.999241 4.464760 22 H 5.098067 4.309167 4.430553 5.179525 4.743137 6 7 8 9 10 6 H 0.000000 7 H 3.125392 0.000000 8 H 3.583840 2.565149 0.000000 9 C 2.160439 2.769216 4.583865 0.000000 10 C 2.835620 3.785698 3.482045 4.261406 0.000000 11 O 2.648377 3.970946 5.657104 1.209642 4.858039 12 O 3.707574 4.219232 4.323933 4.701637 1.206168 13 O 3.324635 2.442792 4.764964 1.381044 5.046799 14 O 2.298970 4.400597 4.100026 4.101403 1.378555 15 C 4.557451 3.795064 6.198609 2.410339 6.304342 16 H 4.897627 4.188779 6.657526 2.813774 6.282645 17 H 4.688586 4.534886 6.751566 2.598196 6.785080 18 H 5.301812 3.952944 6.386094 3.245953 6.963141 19 C 3.045257 5.360879 5.485093 4.447279 2.418653 20 H 2.732202 5.066719 5.668242 3.684093 2.900666 21 H 3.946018 5.822077 5.964719 5.158700 2.562277 22 H 3.516182 6.174442 6.044962 5.111394 3.224165 11 12 13 14 15 11 O 0.000000 12 O 5.239144 0.000000 13 O 2.262373 5.353257 0.000000 14 O 4.426248 2.267631 5.184283 0.000000 15 C 2.676724 6.469640 1.452892 6.383746 0.000000 16 H 2.918623 6.249434 2.075446 6.428259 1.094331 17 H 2.449411 7.046049 2.104826 6.647462 1.095981 18 H 3.692823 7.133583 2.004346 7.168462 1.094632 19 C 4.415409 2.706994 5.628831 1.454398 6.599406 20 H 3.477300 3.102072 4.892567 2.066408 5.719236 21 H 5.169127 2.384440 6.216675 2.113064 7.141066 22 H 4.953082 3.668748 6.386048 2.010600 7.344376 16 17 18 19 20 16 H 0.000000 17 H 1.802640 0.000000 18 H 1.814988 1.815982 0.000000 19 C 6.468263 6.763934 7.516595 0.000000 20 H 5.548433 5.821775 6.693283 1.095471 0.000000 21 H 6.870363 7.408312 8.040226 1.095950 1.806038 22 H 7.286220 7.382782 8.284462 1.094841 1.814336 21 22 21 H 0.000000 22 H 1.814808 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4920944 0.5254609 0.4426150 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6730984473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000040 0.000110 -0.000071 Rot= 1.000000 0.000010 -0.000040 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223736013623 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.02D-04 Max=3.29D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.01D-05 Max=8.46D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.03D-06 Max=2.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.94D-07 Max=6.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.12D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.60D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081522 -0.000102919 0.000053359 2 6 0.000032248 0.000002137 0.000013289 3 6 0.000066057 -0.000157604 0.000102456 4 6 0.000057938 -0.000139347 0.000073612 5 1 0.000010546 0.000007466 -0.000002847 6 1 0.000005188 -0.000017409 0.000015762 7 1 0.000006384 -0.000009892 0.000002390 8 1 0.000013248 -0.000009915 0.000004298 9 6 0.000151921 -0.000055054 -0.000006009 10 6 -0.000187855 0.000026488 0.000052190 11 8 0.000357446 0.000008667 -0.000127577 12 8 -0.000704074 0.000146311 -0.000033611 13 8 0.000159135 0.000025037 -0.000023759 14 8 0.000019824 -0.000006945 0.000058667 15 6 0.000238236 0.000169572 -0.000195097 16 1 0.000034467 0.000007976 -0.000029374 17 1 0.000019158 0.000031351 -0.000020182 18 1 0.000008546 0.000018208 -0.000012036 19 6 -0.000279896 0.000030536 0.000065673 20 1 -0.000049439 -0.000002960 0.000029928 21 1 -0.000037912 0.000020242 -0.000023168 22 1 -0.000002686 0.000008054 0.000002034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704074 RMS 0.000127054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 15 Maximum DWI gradient std dev = 0.020664551 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 125 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 21.68227 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822233 2.234474 -0.142838 2 6 0 -2.017319 1.719131 0.160091 3 6 0 0.606741 0.301751 -0.683465 4 6 0 0.436529 1.477373 -0.067986 5 1 0 -2.945429 2.295047 0.114529 6 1 0 -0.177048 -0.156533 -1.307755 7 1 0 1.228676 1.935912 0.539782 8 1 0 -0.716130 3.282263 -0.448325 9 6 0 1.813388 -0.537266 -0.558257 10 6 0 -2.198872 0.320202 0.626204 11 8 0 1.959058 -1.677812 -0.933883 12 8 0 -2.275070 -0.098378 1.754849 13 8 0 2.824414 0.144294 0.090434 14 8 0 -2.290659 -0.502062 -0.476481 15 6 0 4.042999 -0.601074 0.355578 16 1 0 3.871654 -1.242062 1.225823 17 1 0 4.325927 -1.199258 -0.518086 18 1 0 4.771279 0.188934 0.564681 19 6 0 -2.408199 -1.931060 -0.232825 20 1 0 -1.393588 -2.342452 -0.196673 21 1 0 -2.945997 -2.129445 0.701274 22 1 0 -2.962449 -2.289325 -1.106411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336254 0.000000 3 C 2.463669 3.099394 0.000000 4 C 1.470813 2.476255 1.337861 0.000000 5 H 2.139595 1.093226 4.150655 3.484185 0.000000 6 H 2.736825 3.009865 1.101857 2.140831 3.961953 7 H 2.182050 3.275309 2.133921 1.098698 4.211054 8 H 1.096559 2.122886 3.269362 2.175066 2.502234 9 C 3.847287 4.503518 1.475000 2.488951 5.578618 10 C 2.480121 1.485673 3.096295 2.960792 2.172365 11 O 4.864907 5.342993 2.410424 3.608748 6.398185 12 O 3.339783 2.431672 3.796093 3.627463 2.978005 13 O 4.209668 5.091890 2.354100 2.739377 6.157711 14 O 3.123495 2.326722 3.013948 3.394494 2.932889 15 C 5.653250 6.492228 3.701699 4.184014 7.568603 16 H 5.999343 6.677159 4.085144 4.568298 7.760073 17 H 6.199588 7.015247 4.014066 4.742822 8.092156 18 H 5.997683 6.970672 4.349020 4.566224 8.011613 19 C 4.458146 3.692027 3.778675 4.442642 4.274255 20 H 4.612765 4.124655 3.351133 4.237564 4.900149 21 H 4.926123 3.995855 4.522186 5.004236 4.463228 22 H 5.096445 4.308714 4.430765 5.178744 4.744202 6 7 8 9 10 6 H 0.000000 7 H 3.125346 0.000000 8 H 3.585324 2.563453 0.000000 9 C 2.160681 2.768427 4.582505 0.000000 10 C 2.838177 3.790261 3.482376 4.270414 0.000000 11 O 2.648966 3.970409 5.656390 1.209611 4.869735 12 O 3.712765 4.229771 4.325853 4.717900 1.206174 13 O 3.324787 2.440940 4.761572 1.381122 5.054839 14 O 2.297337 4.400254 4.098909 4.105013 1.378571 15 C 4.557751 3.793500 6.194827 2.410463 6.315295 16 H 4.897896 4.189929 6.657331 2.813563 6.296944 17 H 4.689098 4.532255 6.746202 2.598595 6.796408 18 H 5.302010 3.950011 6.380167 3.246148 6.971659 19 C 3.046712 5.364444 5.485278 4.457619 2.418663 20 H 2.737282 5.071788 5.670952 3.697855 2.900920 21 H 3.949134 5.829332 5.964937 5.174283 2.562148 22 H 3.513943 6.174797 6.043312 5.116523 3.224071 11 12 13 14 15 11 O 0.000000 12 O 5.258492 0.000000 13 O 2.262330 5.369721 0.000000 14 O 4.433024 2.267606 5.186824 0.000000 15 C 2.676731 6.490660 1.452868 6.388846 0.000000 16 H 2.917573 6.274560 2.075525 6.435801 1.094327 17 H 2.450300 7.067626 2.104750 6.653347 1.095975 18 H 3.693105 7.151929 2.004292 7.171643 1.094636 19 C 4.430412 2.706898 5.638424 1.454379 6.613096 20 H 3.496492 3.101825 4.904883 2.066414 5.735317 21 H 5.190113 2.384407 6.232228 2.113043 7.162506 22 H 4.962353 3.668726 6.390831 2.010578 7.352816 16 17 18 19 20 16 H 0.000000 17 H 1.802613 0.000000 18 H 1.814989 1.815985 0.000000 19 C 6.483743 6.779775 7.528300 0.000000 20 H 5.563912 5.841493 6.707694 1.095439 0.000000 21 H 6.895141 7.431888 8.059150 1.095959 1.806006 22 H 7.296645 7.392888 8.291252 1.094851 1.814324 21 22 21 H 0.000000 22 H 1.814816 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4945295 0.5236920 0.4413510 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.5251283829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000042 0.000110 -0.000073 Rot= 1.000000 0.000008 -0.000039 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223784938555 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.88D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.02D-04 Max=3.28D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.00D-05 Max=8.45D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.71D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.01D-06 Max=2.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.91D-07 Max=6.62D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.12D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.61D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077584 -0.000098594 0.000052843 2 6 0.000030929 0.000001220 0.000013332 3 6 0.000063886 -0.000149678 0.000098475 4 6 0.000055360 -0.000133046 0.000072501 5 1 0.000010225 0.000006966 -0.000002715 6 1 0.000005107 -0.000016452 0.000014984 7 1 0.000006046 -0.000009518 0.000002607 8 1 0.000012630 -0.000009528 0.000004333 9 6 0.000144605 -0.000052286 -0.000004532 10 6 -0.000179928 0.000024436 0.000050703 11 8 0.000336949 0.000007371 -0.000116382 12 8 -0.000673385 0.000142321 -0.000039319 13 8 0.000154204 0.000024140 -0.000026018 14 8 0.000020269 -0.000008763 0.000058524 15 6 0.000227317 0.000161831 -0.000189543 16 1 0.000032916 0.000007794 -0.000029036 17 1 0.000018031 0.000030536 -0.000019252 18 1 0.000007996 0.000017069 -0.000011431 19 6 -0.000265297 0.000028566 0.000062509 20 1 -0.000049014 -0.000001867 0.000029157 21 1 -0.000035483 0.000019891 -0.000024404 22 1 -0.000000948 0.000007588 0.000002663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673385 RMS 0.000121360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 13 Maximum DWI gradient std dev = 0.022373610 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 126 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 21.85574 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819946 2.231787 -0.141377 2 6 0 -2.016506 1.719277 0.160332 3 6 0 0.608445 0.297711 -0.680708 4 6 0 0.438074 1.473671 -0.065943 5 1 0 -2.942949 2.297964 0.113613 6 1 0 -0.175896 -0.162113 -1.303151 7 1 0 1.230749 1.932829 0.540774 8 1 0 -0.711853 3.279486 -0.446884 9 6 0 1.817368 -0.538553 -0.558317 10 6 0 -2.203795 0.321285 0.626619 11 8 0 1.966062 -1.677893 -0.936314 12 8 0 -2.289175 -0.095789 1.755172 13 8 0 2.827504 0.144970 0.089859 14 8 0 -2.290206 -0.502055 -0.475716 15 6 0 4.049415 -0.596572 0.350255 16 1 0 3.882206 -1.241418 1.218449 17 1 0 4.333125 -1.190449 -0.526081 18 1 0 4.774935 0.195558 0.560934 19 6 0 -2.415628 -1.930214 -0.231178 20 1 0 -1.403126 -2.345874 -0.186636 21 1 0 -2.961483 -2.125108 0.698984 22 1 0 -2.964635 -2.287251 -1.108582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336208 0.000000 3 C 2.464108 3.101381 0.000000 4 C 1.470729 2.477193 1.337851 0.000000 5 H 2.139285 1.093324 4.152632 3.484683 0.000000 6 H 2.737750 3.011521 1.101846 2.140896 3.964314 7 H 2.181756 3.276432 2.133751 1.098757 4.211360 8 H 1.096673 2.122518 3.269379 2.174492 2.501066 9 C 3.847603 4.506977 1.475064 2.488761 5.581930 10 C 2.480902 1.485558 3.101347 2.964306 2.171815 11 O 4.866145 5.348294 2.410700 3.608968 6.403763 12 O 3.342625 2.431528 3.805858 3.635595 2.975263 13 O 4.208583 5.093903 2.354002 2.738448 6.159065 14 O 3.122072 2.326754 3.013938 3.393364 2.934874 15 C 5.652609 6.495739 3.701743 4.183409 7.571492 16 H 6.001876 6.684320 4.085735 4.569838 7.767279 17 H 6.197890 7.018225 4.013947 4.741380 8.094411 18 H 5.995178 6.971791 4.348764 4.564527 8.011613 19 C 4.458308 3.692067 3.782954 4.444924 4.274861 20 H 4.614881 4.125782 3.358432 4.241876 4.901677 21 H 4.926958 3.995300 4.529678 5.009322 4.461678 22 H 5.094789 4.308289 4.430802 5.177843 4.745358 6 7 8 9 10 6 H 0.000000 7 H 3.125299 0.000000 8 H 3.586788 2.561769 0.000000 9 C 2.160923 2.767644 4.581135 0.000000 10 C 2.840786 3.794804 3.482708 4.279387 0.000000 11 O 2.649556 3.969860 5.655650 1.209582 4.881310 12 O 3.718022 4.240274 4.327757 4.734128 1.206180 13 O 3.324934 2.439137 4.758186 1.381198 5.062921 14 O 2.295761 4.399891 4.097814 4.108567 1.378586 15 C 4.558043 3.791971 6.191036 2.410581 6.326253 16 H 4.898117 4.191099 6.657123 2.813267 6.311237 17 H 4.689625 4.529656 6.740801 2.599046 6.807744 18 H 5.302213 3.947121 6.374256 3.246358 6.980171 19 C 3.048230 5.367968 5.485467 4.467885 2.418664 20 H 2.742538 5.076783 5.673646 3.711622 2.901068 21 H 3.952390 5.836668 5.965189 5.189930 2.562063 22 H 3.511571 6.175006 6.041641 5.121356 3.224013 11 12 13 14 15 11 O 0.000000 12 O 5.277707 0.000000 13 O 2.262286 5.386245 0.000000 14 O 4.439659 2.267579 5.189361 0.000000 15 C 2.676728 6.511704 1.452844 6.393900 0.000000 16 H 2.916353 6.299720 2.075616 6.443254 1.094324 17 H 2.451301 7.089235 2.104666 6.659199 1.095969 18 H 3.693418 7.170267 2.004235 7.174784 1.094640 19 C 4.445233 2.706786 5.647998 1.454362 6.626721 20 H 3.515629 3.101384 4.917213 2.066434 5.751392 21 H 5.211036 2.384463 6.247932 2.113016 7.184060 22 H 4.971194 3.668765 6.395376 2.010547 7.360944 16 17 18 19 20 16 H 0.000000 17 H 1.802585 0.000000 18 H 1.814991 1.815989 0.000000 19 C 6.499120 6.795578 7.539929 0.000000 20 H 5.579320 5.861297 6.722066 1.095407 0.000000 21 H 6.920030 7.455580 8.078162 1.095966 1.805972 22 H 7.306714 7.402674 8.297744 1.094862 1.814313 21 22 21 H 0.000000 22 H 1.814827 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4970153 0.5219387 0.4400913 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.3783881417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000044 0.000110 -0.000075 Rot= 1.000000 0.000007 -0.000039 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223831646272 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.01D-04 Max=3.26D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.98D-05 Max=8.44D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=3.00D-06 Max=2.49D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.89D-07 Max=6.64D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.12D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.62D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073653 -0.000094220 0.000052278 2 6 0.000029596 0.000000416 0.000013461 3 6 0.000061598 -0.000141812 0.000094412 4 6 0.000052751 -0.000126770 0.000071262 5 1 0.000009903 0.000006481 -0.000002569 6 1 0.000005009 -0.000015503 0.000014202 7 1 0.000005710 -0.000009145 0.000002807 8 1 0.000012018 -0.000009138 0.000004362 9 6 0.000137250 -0.000049565 -0.000003098 10 6 -0.000172032 0.000022401 0.000049338 11 8 0.000316593 0.000005830 -0.000105230 12 8 -0.000642878 0.000138149 -0.000044773 13 8 0.000149099 0.000023307 -0.000028332 14 8 0.000020918 -0.000010320 0.000058277 15 6 0.000216387 0.000154114 -0.000183896 16 1 0.000031362 0.000007633 -0.000028676 17 1 0.000016903 0.000029706 -0.000018294 18 1 0.000007447 0.000015932 -0.000010840 19 6 -0.000250507 0.000026561 0.000059297 20 1 -0.000048647 -0.000000739 0.000028329 21 1 -0.000032948 0.000019533 -0.000025705 22 1 0.000000817 0.000007148 0.000003388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642878 RMS 0.000115694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 13 Maximum DWI gradient std dev = 0.024334329 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 127 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 22.02921 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817662 2.229097 -0.139861 2 6 0 -2.015692 1.719409 0.160589 3 6 0 0.610163 0.293701 -0.677936 4 6 0 0.439617 1.469972 -0.063838 5 1 0 -2.940460 2.300859 0.112704 6 1 0 -0.174705 -0.167626 -1.298580 7 1 0 1.232799 1.929718 0.541877 8 1 0 -0.707579 3.276711 -0.445361 9 6 0 1.821325 -0.539837 -0.558343 10 6 0 -2.208719 0.322365 0.627010 11 8 0 1.972960 -1.678001 -0.938613 12 8 0 -2.303311 -0.093169 1.755404 13 8 0 2.830631 0.145659 0.089203 14 8 0 -2.289710 -0.502079 -0.474930 15 6 0 4.055822 -0.592073 0.344838 16 1 0 3.892729 -1.240842 1.210886 17 1 0 4.340312 -1.181539 -0.534209 18 1 0 4.778575 0.202137 0.557211 19 6 0 -2.422981 -1.929367 -0.229552 20 1 0 -1.412662 -2.349217 -0.176324 21 1 0 -2.977099 -2.120735 0.696455 22 1 0 -2.966437 -2.285264 -1.110880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336162 0.000000 3 C 2.464542 3.103366 0.000000 4 C 1.470646 2.478130 1.337840 0.000000 5 H 2.138975 1.093423 4.154602 3.485178 0.000000 6 H 2.738668 3.013189 1.101835 2.140960 3.966679 7 H 2.181464 3.277545 2.133581 1.098815 4.211654 8 H 1.096787 2.122151 3.269385 2.173919 2.499897 9 C 3.847905 4.510405 1.475127 2.488571 5.585199 10 C 2.481685 1.485443 3.106413 2.967820 2.171265 11 O 4.867340 5.353503 2.410971 3.609170 6.409235 12 O 3.345461 2.431378 3.815645 3.643722 2.972506 13 O 4.207520 5.095942 2.353910 2.737549 6.160433 14 O 3.120660 2.326796 3.013924 3.392228 2.936878 15 C 5.651971 6.499244 3.701787 4.182820 7.574358 16 H 6.004397 6.691461 4.086283 4.571369 7.774454 17 H 6.196180 7.021185 4.013852 4.739956 8.096619 18 H 5.992691 6.972911 4.348521 4.562857 8.011600 19 C 4.458466 3.692108 3.787221 4.447183 4.275480 20 H 4.616960 4.126848 3.365777 4.246151 4.903153 21 H 4.927843 3.994767 4.537279 5.014496 4.460112 22 H 5.093091 4.307895 4.430640 5.176804 4.746615 6 7 8 9 10 6 H 0.000000 7 H 3.125252 0.000000 8 H 3.588230 2.560096 0.000000 9 C 2.161163 2.766866 4.579755 0.000000 10 C 2.843449 3.799326 3.483039 4.288322 0.000000 11 O 2.650147 3.969298 5.654888 1.209553 4.892758 12 O 3.723349 4.250741 4.329644 4.750322 1.206188 13 O 3.325076 2.437385 4.754805 1.381274 5.071046 14 O 2.294232 4.399500 4.096739 4.112054 1.378601 15 C 4.558326 3.790476 6.187236 2.410693 6.337214 16 H 4.898289 4.192285 6.656896 2.812880 6.325520 17 H 4.690167 4.527088 6.735361 2.599551 6.819089 18 H 5.302421 3.944274 6.368362 3.246585 6.988677 19 C 3.049803 5.371439 5.485656 4.478060 2.418657 20 H 2.747970 5.081689 5.676319 3.725382 2.901104 21 H 3.955782 5.844083 5.965475 5.205634 2.562025 22 H 3.509044 6.175052 6.039944 5.125863 3.223993 11 12 13 14 15 11 O 0.000000 12 O 5.296784 0.000000 13 O 2.262242 5.402835 0.000000 14 O 4.446139 2.267550 5.191887 0.000000 15 C 2.676714 6.532777 1.452822 6.398897 0.000000 16 H 2.914956 6.324917 2.075719 6.450605 1.094321 17 H 2.452422 7.110880 2.104575 6.665011 1.095961 18 H 3.693763 7.188601 2.004173 7.177875 1.094643 19 C 4.459849 2.706657 5.657541 1.454346 6.640268 20 H 3.534693 3.100739 4.929548 2.066470 5.767451 21 H 5.231878 2.384614 6.263787 2.112982 7.205721 22 H 4.979567 3.668869 6.399654 2.010508 7.368727 16 17 18 19 20 16 H 0.000000 17 H 1.802555 0.000000 18 H 1.814994 1.815994 0.000000 19 C 6.514378 6.811328 7.551471 0.000000 20 H 5.594643 5.881180 6.736387 1.095377 0.000000 21 H 6.945027 7.479381 8.097260 1.095973 1.805937 22 H 7.316391 7.412108 8.303909 1.094873 1.814304 21 22 21 H 0.000000 22 H 1.814839 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4995528 0.5202020 0.4388362 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.2330012521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000046 0.000111 -0.000077 Rot= 1.000000 0.000005 -0.000039 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223876143446 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.01D-04 Max=3.25D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.97D-05 Max=8.43D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.98D-06 Max=2.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.87D-07 Max=6.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.11D-07 Max=1.46D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.62D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069733 -0.000089797 0.000051661 2 6 0.000028246 -0.000000283 0.000013661 3 6 0.000059205 -0.000133999 0.000090279 4 6 0.000050111 -0.000120520 0.000069906 5 1 0.000009578 0.000006010 -0.000002409 6 1 0.000004893 -0.000014563 0.000013414 7 1 0.000005379 -0.000008774 0.000002993 8 1 0.000011408 -0.000008745 0.000004385 9 6 0.000129868 -0.000046888 -0.000001707 10 6 -0.000164175 0.000020379 0.000048091 11 8 0.000296391 0.000004067 -0.000094139 12 8 -0.000612556 0.000133808 -0.000049988 13 8 0.000143840 0.000022538 -0.000030690 14 8 0.000021748 -0.000011632 0.000057934 15 6 0.000205458 0.000146414 -0.000178160 16 1 0.000029807 0.000007494 -0.000028292 17 1 0.000015775 0.000028858 -0.000017307 18 1 0.000006902 0.000014798 -0.000010268 19 6 -0.000235565 0.000024506 0.000056050 20 1 -0.000048354 0.000000425 0.000027441 21 1 -0.000030301 0.000019168 -0.000027077 22 1 0.000002607 0.000006736 0.000004224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612556 RMS 0.000110063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 13 Maximum DWI gradient std dev = 0.026597102 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 128 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 22.20268 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815380 2.226408 -0.138287 2 6 0 -2.014876 1.719530 0.160864 3 6 0 0.611895 0.289724 -0.675152 4 6 0 0.441158 1.466276 -0.061667 5 1 0 -2.937962 2.303734 0.111808 6 1 0 -0.173477 -0.173066 -1.294047 7 1 0 1.234823 1.926577 0.543096 8 1 0 -0.703306 3.273941 -0.443750 9 6 0 1.825254 -0.541119 -0.558333 10 6 0 -2.213643 0.323443 0.627375 11 8 0 1.979743 -1.678144 -0.940766 12 8 0 -2.317484 -0.090519 1.755543 13 8 0 2.833794 0.146364 0.088457 14 8 0 -2.289161 -0.502134 -0.474123 15 6 0 4.062219 -0.587575 0.339322 16 1 0 3.903220 -1.240334 1.203126 17 1 0 4.347488 -1.172528 -0.542472 18 1 0 4.782201 0.208668 0.553510 19 6 0 -2.430243 -1.928518 -0.227951 20 1 0 -1.422187 -2.352474 -0.165723 21 1 0 -2.992844 -2.116327 0.693666 22 1 0 -2.967819 -2.283373 -1.113310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336117 0.000000 3 C 2.464971 3.105349 0.000000 4 C 1.470565 2.479065 1.337830 0.000000 5 H 2.138664 1.093522 4.156564 3.485669 0.000000 6 H 2.739580 3.014868 1.101824 2.141023 3.969048 7 H 2.181173 3.278646 2.133414 1.098872 4.211935 8 H 1.096901 2.121784 3.269380 2.173347 2.498727 9 C 3.848194 4.513798 1.475191 2.488380 5.588426 10 C 2.482469 1.485328 3.111491 2.971332 2.170714 11 O 4.868492 5.358615 2.411237 3.609354 6.414600 12 O 3.348292 2.431224 3.825456 3.651844 2.969732 13 O 4.206479 5.098009 2.353824 2.736679 6.161815 14 O 3.119256 2.326850 3.013897 3.391077 2.938903 15 C 5.651334 6.502742 3.701830 4.182245 7.577200 16 H 6.006903 6.698580 4.086787 4.572889 7.781592 17 H 6.194461 7.024127 4.013781 4.738552 8.098782 18 H 5.990223 6.974033 4.348291 4.561214 8.011575 19 C 4.458614 3.692149 3.791463 4.449407 4.276117 20 H 4.618996 4.127851 3.373161 4.250380 4.904576 21 H 4.928777 3.994258 4.544985 5.019756 4.458532 22 H 5.091345 4.307534 4.430255 5.175611 4.747984 6 7 8 9 10 6 H 0.000000 7 H 3.125205 0.000000 8 H 3.589648 2.558437 0.000000 9 C 2.161403 2.766094 4.578365 0.000000 10 C 2.846166 3.803822 3.483369 4.297215 0.000000 11 O 2.650740 3.968723 5.654107 1.209524 4.904070 12 O 3.728750 4.261172 4.331518 4.766480 1.206196 13 O 3.325212 2.435685 4.751427 1.381349 5.079213 14 O 2.292745 4.399072 4.095680 4.115461 1.378615 15 C 4.558600 3.789016 6.183424 2.410800 6.348178 16 H 4.898408 4.193484 6.656648 2.812398 6.339787 17 H 4.690727 4.524554 6.729885 2.600114 6.830440 18 H 5.302635 3.941473 6.362485 3.246831 6.997175 19 C 3.051421 5.374847 5.485842 4.488126 2.418642 20 H 2.753581 5.086492 5.678964 3.739120 2.901023 21 H 3.959306 5.851574 5.965793 5.221384 2.562036 22 H 3.506338 6.174914 6.038217 5.130009 3.224013 11 12 13 14 15 11 O 0.000000 12 O 5.315711 0.000000 13 O 2.262197 5.419497 0.000000 14 O 4.452448 2.267518 5.194393 0.000000 15 C 2.676691 6.553880 1.452800 6.403829 0.000000 16 H 2.913369 6.350149 2.075835 6.457839 1.094318 17 H 2.453672 7.132564 2.104476 6.670773 1.095952 18 H 3.694143 7.206936 2.004107 7.180907 1.094647 19 C 4.474234 2.706511 5.667040 1.454331 6.653720 20 H 3.553665 3.099880 4.941880 2.066522 5.783481 21 H 5.252618 2.384867 6.279790 2.112942 7.227486 22 H 4.987428 3.669041 6.403638 2.010460 7.376131 16 17 18 19 20 16 H 0.000000 17 H 1.802522 0.000000 18 H 1.814998 1.815999 0.000000 19 C 6.529497 6.827011 7.562909 0.000000 20 H 5.609863 5.901132 6.750643 1.095348 0.000000 21 H 6.970123 7.503284 8.116439 1.095979 1.805901 22 H 7.325639 7.421156 8.309715 1.094884 1.814297 21 22 21 H 0.000000 22 H 1.814854 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021431 0.5184831 0.4375867 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.0891037520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000049 0.000111 -0.000080 Rot= 1.000000 0.000004 -0.000038 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223918439114 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.63D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.00D-04 Max=3.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.96D-05 Max=8.43D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.97D-06 Max=2.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.85D-07 Max=6.68D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.11D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.63D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065823 -0.000085330 0.000050991 2 6 0.000026883 -0.000000881 0.000013919 3 6 0.000056717 -0.000126238 0.000086087 4 6 0.000047444 -0.000114296 0.000068446 5 1 0.000009251 0.000005554 -0.000002235 6 1 0.000004760 -0.000013631 0.000012622 7 1 0.000005051 -0.000008405 0.000003167 8 1 0.000010803 -0.000008348 0.000004402 9 6 0.000122476 -0.000044242 -0.000000354 10 6 -0.000156364 0.000018364 0.000046953 11 8 0.000276366 0.000002100 -0.000083127 12 8 -0.000582423 0.000129306 -0.000054975 13 8 0.000138434 0.000021827 -0.000033081 14 8 0.000022733 -0.000012707 0.000057498 15 6 0.000194549 0.000138728 -0.000172345 16 1 0.000028253 0.000007374 -0.000027884 17 1 0.000014649 0.000027991 -0.000016294 18 1 0.000006362 0.000013667 -0.000009715 19 6 -0.000220512 0.000022387 0.000052782 20 1 -0.000048148 0.000001629 0.000026485 21 1 -0.000027532 0.000018796 -0.000028527 22 1 0.000004422 0.000006357 0.000005184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582423 RMS 0.000104474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.029225763 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 129 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 22.37614 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813102 2.223722 -0.136649 2 6 0 -2.014060 1.719640 0.161160 3 6 0 0.613638 0.285782 -0.672355 4 6 0 0.442695 1.462583 -0.059428 5 1 0 -2.935456 2.306592 0.110931 6 1 0 -0.172213 -0.178426 -1.289558 7 1 0 1.236820 1.923401 0.544440 8 1 0 -0.699036 3.271178 -0.442044 9 6 0 1.829151 -0.542402 -0.558285 10 6 0 -2.218567 0.324518 0.627715 11 8 0 1.986399 -1.678329 -0.942760 12 8 0 -2.331697 -0.087842 1.755586 13 8 0 2.836995 0.147089 0.087612 14 8 0 -2.288551 -0.502217 -0.473297 15 6 0 4.068603 -0.583079 0.333701 16 1 0 3.913672 -1.239897 1.195161 17 1 0 4.354649 -1.163414 -0.550878 18 1 0 4.785812 0.215145 0.549826 19 6 0 -2.437398 -1.927669 -0.226378 20 1 0 -1.431690 -2.355635 -0.154819 21 1 0 -3.008713 -2.111886 0.690597 22 1 0 -2.968743 -2.281584 -1.115880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336072 0.000000 3 C 2.465396 3.107329 0.000000 4 C 1.470484 2.479997 1.337820 0.000000 5 H 2.138352 1.093621 4.158518 3.486155 0.000000 6 H 2.740484 3.016561 1.101813 2.141085 3.971422 7 H 2.180884 3.279732 2.133247 1.098929 4.212203 8 H 1.097015 2.121418 3.269364 2.172777 2.497555 9 C 3.848469 4.517157 1.475254 2.488188 5.591609 10 C 2.483255 1.485214 3.116579 2.974840 2.170164 11 O 4.869602 5.363628 2.411499 3.609519 6.419853 12 O 3.351121 2.431065 3.835295 3.659965 2.966939 13 O 4.205461 5.100104 2.353742 2.735839 6.163212 14 O 3.117856 2.326914 3.013846 3.389902 2.940955 15 C 5.650700 6.506234 3.701872 4.181685 7.580018 16 H 6.009390 6.705671 4.087241 4.574393 7.788690 17 H 6.192732 7.027052 4.013738 4.737168 8.100899 18 H 5.987776 6.975158 4.348075 4.559600 8.011539 19 C 4.458748 3.692190 3.795667 4.451586 4.276775 20 H 4.620983 4.128785 3.380576 4.254551 4.905944 21 H 4.929761 3.993775 4.552789 5.025096 4.456942 22 H 5.089544 4.307209 4.429620 5.174243 4.749477 6 7 8 9 10 6 H 0.000000 7 H 3.125157 0.000000 8 H 3.591043 2.556793 0.000000 9 C 2.161643 2.765329 4.576967 0.000000 10 C 2.848939 3.808288 3.483700 4.306061 0.000000 11 O 2.651337 3.968135 5.653309 1.209495 4.915234 12 O 3.734231 4.271567 4.333379 4.782601 1.206206 13 O 3.325341 2.434037 4.748050 1.381423 5.087425 14 O 2.291290 4.398597 4.094636 4.118775 1.378628 15 C 4.558864 3.787592 6.179600 2.410900 6.359142 16 H 4.898470 4.194691 6.656374 2.811814 6.354034 17 H 4.691304 4.522058 6.724372 2.600741 6.841798 18 H 5.302853 3.938719 6.356626 3.247096 7.005666 19 C 3.053075 5.378177 5.486021 4.498063 2.418618 20 H 2.759375 5.091175 5.681576 3.752823 2.900820 21 H 3.962956 5.859135 5.966144 5.237167 2.562100 22 H 3.503429 6.174571 6.036455 5.133756 3.224075 11 12 13 14 15 11 O 0.000000 12 O 5.334480 0.000000 13 O 2.262152 5.436240 0.000000 14 O 4.458569 2.267484 5.196868 0.000000 15 C 2.676658 6.575018 1.452779 6.408681 0.000000 16 H 2.911582 6.375417 2.075965 6.464943 1.094316 17 H 2.455060 7.154289 2.104367 6.676474 1.095942 18 H 3.694560 7.225275 2.004037 7.183871 1.094651 19 C 4.488358 2.706348 5.676481 1.454317 6.667059 20 H 3.572524 3.098797 4.954197 2.066590 5.799468 21 H 5.273232 2.385227 6.295940 2.112894 7.249347 22 H 4.994729 3.669285 6.407295 2.010403 7.383119 16 17 18 19 20 16 H 0.000000 17 H 1.802488 0.000000 18 H 1.815002 1.816005 0.000000 19 C 6.544456 6.842609 7.574227 0.000000 20 H 5.624963 5.921146 6.764818 1.095320 0.000000 21 H 6.995311 7.527282 8.135694 1.095984 1.805864 22 H 7.334416 7.429778 8.315128 1.094895 1.814291 21 22 21 H 0.000000 22 H 1.814871 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5047873 0.5167836 0.4363433 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.9468469775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000052 0.000111 -0.000082 Rot= 1.000000 0.000002 -0.000038 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223958545110 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.00D-04 Max=3.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.95D-05 Max=8.42D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.70D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.96D-06 Max=2.48D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.83D-07 Max=6.70D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.11D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.63D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061926 -0.000080824 0.000050272 2 6 0.000025505 -0.000001380 0.000014225 3 6 0.000054141 -0.000118526 0.000081847 4 6 0.000044758 -0.000108095 0.000066891 5 1 0.000008921 0.000005111 -0.000002055 6 1 0.000004610 -0.000012709 0.000011827 7 1 0.000004726 -0.000008036 0.000003327 8 1 0.000010202 -0.000007950 0.000004414 9 6 0.000115087 -0.000041626 0.000000962 10 6 -0.000148605 0.000016354 0.000045920 11 8 0.000256545 -0.000000049 -0.000072213 12 8 -0.000552488 0.000124649 -0.000059742 13 8 0.000132896 0.000021168 -0.000035493 14 8 0.000023844 -0.000013555 0.000056975 15 6 0.000183676 0.000131053 -0.000166456 16 1 0.000026704 0.000007275 -0.000027449 17 1 0.000013527 0.000027104 -0.000015255 18 1 0.000005830 0.000012540 -0.000009185 19 6 -0.000205389 0.000020190 0.000049504 20 1 -0.000048045 0.000002874 0.000025458 21 1 -0.000024632 0.000018417 -0.000030060 22 1 0.000006260 0.000006017 0.000006287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552488 RMS 0.000098936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 15 Maximum DWI gradient std dev = 0.032283687 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 130 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 22.54961 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810828 2.221040 -0.134943 2 6 0 -2.013244 1.719743 0.161482 3 6 0 0.615390 0.281879 -0.669549 4 6 0 0.444227 1.458894 -0.057117 5 1 0 -2.932942 2.309435 0.110078 6 1 0 -0.170915 -0.183699 -1.285121 7 1 0 1.238787 1.920189 0.545917 8 1 0 -0.694767 3.268426 -0.440236 9 6 0 1.833010 -0.543686 -0.558196 10 6 0 -2.223491 0.325592 0.628029 11 8 0 1.992919 -1.678564 -0.944577 12 8 0 -2.345957 -0.085138 1.755530 13 8 0 2.840232 0.147837 0.086655 14 8 0 -2.287869 -0.502326 -0.472452 15 6 0 4.074973 -0.578588 0.327965 16 1 0 3.924079 -1.239531 1.186981 17 1 0 4.361793 -1.154198 -0.559432 18 1 0 4.789408 0.221565 0.546154 19 6 0 -2.444430 -1.926819 -0.224839 20 1 0 -1.441159 -2.358691 -0.143596 21 1 0 -3.024702 -2.107416 0.687224 22 1 0 -2.969166 -2.279905 -1.118597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336028 0.000000 3 C 2.465816 3.109305 0.000000 4 C 1.470404 2.480925 1.337809 0.000000 5 H 2.138040 1.093720 4.160463 3.486638 0.000000 6 H 2.741381 3.018265 1.101802 2.141146 3.973800 7 H 2.180598 3.280804 2.133082 1.098985 4.212457 8 H 1.097129 2.121053 3.269336 2.172210 2.496385 9 C 3.848732 4.520478 1.475316 2.487996 5.594746 10 C 2.484042 1.485101 3.121676 2.978341 2.169613 11 O 4.870669 5.368538 2.411756 3.609665 6.424993 12 O 3.353948 2.430902 3.845163 3.668085 2.964126 13 O 4.204465 5.102227 2.353665 2.735029 6.164624 14 O 3.116455 2.326990 3.013758 3.388693 2.943036 15 C 5.650067 6.509718 3.701912 4.181141 7.582810 16 H 6.011853 6.712731 4.087642 4.575877 7.795743 17 H 6.190996 7.029960 4.013724 4.735809 8.102971 18 H 5.985352 6.976287 4.347873 4.558017 8.011495 19 C 4.458864 3.692232 3.799817 4.453709 4.277459 20 H 4.622913 4.129646 3.388013 4.258652 4.907256 21 H 4.930794 3.993319 4.560683 5.030515 4.455343 22 H 5.087682 4.306922 4.428704 5.172679 4.751104 6 7 8 9 10 6 H 0.000000 7 H 3.125109 0.000000 8 H 3.592411 2.555166 0.000000 9 C 2.161881 2.764569 4.575563 0.000000 10 C 2.851769 3.812722 3.484029 4.314855 0.000000 11 O 2.651937 3.967532 5.652498 1.209467 4.926240 12 O 3.739796 4.281926 4.335229 4.798683 1.206216 13 O 3.325462 2.432443 4.744672 1.381496 5.095682 14 O 2.289858 4.398064 4.093604 4.121979 1.378641 15 C 4.559117 3.786203 6.175765 2.410994 6.370104 16 H 4.898474 4.195901 6.656069 2.811122 6.368254 17 H 4.691901 4.519603 6.718825 2.601435 6.853160 18 H 5.303076 3.936017 6.350788 3.247381 7.014148 19 C 3.054756 5.381414 5.486191 4.507846 2.418585 20 H 2.765355 5.095719 5.684149 3.766474 2.900487 21 H 3.966728 5.866763 5.966527 5.252970 2.562220 22 H 3.500288 6.173999 6.034654 5.137062 3.224182 11 12 13 14 15 11 O 0.000000 12 O 5.353076 0.000000 13 O 2.262106 5.453070 0.000000 14 O 4.464480 2.267449 5.199302 0.000000 15 C 2.676614 6.596193 1.452758 6.413442 0.000000 16 H 2.909582 6.400720 2.076109 6.471900 1.094314 17 H 2.456596 7.176060 2.104250 6.682103 1.095931 18 H 3.695014 7.243624 2.003961 7.186754 1.094655 19 C 4.502190 2.706168 5.685849 1.454304 6.680264 20 H 3.591244 3.097479 4.966489 2.066676 5.815398 21 H 5.293695 2.385703 6.312234 2.112838 7.271297 22 H 5.001417 3.669604 6.410591 2.010337 7.389649 16 17 18 19 20 16 H 0.000000 17 H 1.802451 0.000000 18 H 1.815008 1.816012 0.000000 19 C 6.559230 6.858102 7.585407 0.000000 20 H 5.639923 5.941210 6.778897 1.095292 0.000000 21 H 7.020579 7.551362 8.155021 1.095988 1.805826 22 H 7.342676 7.437932 8.320110 1.094907 1.814287 21 22 21 H 0.000000 22 H 1.814890 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5074862 0.5151050 0.4351070 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.8064015392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000056 0.000112 -0.000085 Rot= 1.000000 0.000000 -0.000038 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.223996476433 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.99D-04 Max=3.22D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.94D-05 Max=8.41D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.94D-06 Max=2.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.82D-07 Max=6.71D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.11D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.64D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058048 -0.000076282 0.000049500 2 6 0.000024111 -0.000001789 0.000014564 3 6 0.000051487 -0.000110868 0.000077576 4 6 0.000042055 -0.000101920 0.000065247 5 1 0.000008588 0.000004682 -0.000001865 6 1 0.000004445 -0.000011797 0.000011031 7 1 0.000004405 -0.000007668 0.000003474 8 1 0.000009605 -0.000007550 0.000004421 9 6 0.000107719 -0.000039032 0.000002247 10 6 -0.000140909 0.000014347 0.000044985 11 8 0.000236952 -0.000002359 -0.000061420 12 8 -0.000522756 0.000119846 -0.000064298 13 8 0.000127233 0.000020558 -0.000037913 14 8 0.000025058 -0.000014184 0.000056369 15 6 0.000172859 0.000123395 -0.000160502 16 1 0.000025161 0.000007195 -0.000026986 17 1 0.000012410 0.000026193 -0.000014193 18 1 0.000005307 0.000011419 -0.000008680 19 6 -0.000190241 0.000017900 0.000046227 20 1 -0.000048064 0.000004166 0.000024350 21 1 -0.000021591 0.000018029 -0.000031685 22 1 0.000008119 0.000005721 0.000007552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522756 RMS 0.000093460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 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 17 Maximum DWI gradient std dev = 0.035865375 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 131 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 22.72308 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808560 2.218367 -0.133164 2 6 0 -2.012429 1.719840 0.161834 3 6 0 0.617148 0.278019 -0.666734 4 6 0 0.445751 1.455211 -0.054729 5 1 0 -2.930421 2.312264 0.109256 6 1 0 -0.169584 -0.188874 -1.280742 7 1 0 1.240721 1.916937 0.547536 8 1 0 -0.690500 3.265690 -0.438316 9 6 0 1.836827 -0.544972 -0.558063 10 6 0 -2.228414 0.326665 0.628315 11 8 0 1.999287 -1.678860 -0.946199 12 8 0 -2.360267 -0.082412 1.755370 13 8 0 2.843508 0.148610 0.085575 14 8 0 -2.287105 -0.502460 -0.471591 15 6 0 4.081324 -0.574102 0.322108 16 1 0 3.934433 -1.239236 1.178576 17 1 0 4.368914 -1.144883 -0.568139 18 1 0 4.792990 0.227922 0.542488 19 6 0 -2.451317 -1.925967 -0.223338 20 1 0 -1.450583 -2.361631 -0.132037 21 1 0 -3.040803 -2.102918 0.683520 22 1 0 -2.969042 -2.278345 -1.121469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335985 0.000000 3 C 2.466230 3.111278 0.000000 4 C 1.470325 2.481850 1.337800 0.000000 5 H 2.137728 1.093819 4.162398 3.487115 0.000000 6 H 2.742269 3.019983 1.101791 2.141206 3.976181 7 H 2.180313 3.281860 2.132919 1.099041 4.212695 8 H 1.097242 2.120690 3.269296 2.171644 2.495215 9 C 3.848981 4.523759 1.475378 2.487804 5.597836 10 C 2.484829 1.484988 3.126779 2.981833 2.169064 11 O 4.871694 5.373338 2.412008 3.609791 6.430014 12 O 3.356776 2.430733 3.855062 3.676205 2.961291 13 O 4.203491 5.104381 2.353592 2.734251 6.166054 14 O 3.115049 2.327078 3.013621 3.387441 2.945151 15 C 5.649435 6.513194 3.701950 4.180611 7.585577 16 H 6.014289 6.719753 4.087984 4.577334 7.802745 17 H 6.189256 7.032854 4.013741 4.734478 8.105000 18 H 5.982954 6.977424 4.347687 4.556467 8.011445 19 C 4.458956 3.692274 3.803898 4.455761 4.278173 20 H 4.624779 4.130429 3.395463 4.262669 4.908507 21 H 4.931875 3.992893 4.568660 5.036006 4.453740 22 H 5.085750 4.306676 4.427476 5.170899 4.752880 6 7 8 9 10 6 H 0.000000 7 H 3.125060 0.000000 8 H 3.593752 2.553557 0.000000 9 C 2.162118 2.763817 4.574152 0.000000 10 C 2.854657 3.817118 3.484357 4.323590 0.000000 11 O 2.652541 3.966915 5.651679 1.209440 4.937072 12 O 3.745452 4.292246 4.337069 4.814720 1.206227 13 O 3.325574 2.430908 4.741293 1.381569 5.103985 14 O 2.288440 4.397460 4.092579 4.125057 1.378654 15 C 4.559358 3.784854 6.171917 2.411082 6.381061 16 H 4.898415 4.197109 6.655728 2.810315 6.382439 17 H 4.692517 4.517196 6.713247 2.602203 6.864524 18 H 5.303303 3.933371 6.344972 3.247688 7.022623 19 C 3.056453 5.384543 5.486346 4.517452 2.418543 20 H 2.771526 5.100106 5.686675 3.780055 2.900017 21 H 3.970616 5.874451 5.966941 5.268776 2.562401 22 H 3.496888 6.173174 6.032808 5.139882 3.224337 11 12 13 14 15 11 O 0.000000 12 O 5.371483 0.000000 13 O 2.262059 5.469996 0.000000 14 O 4.470159 2.267411 5.201684 0.000000 15 C 2.676560 6.617408 1.452739 6.418098 0.000000 16 H 2.907358 6.426055 2.076267 6.478690 1.094311 17 H 2.458291 7.197876 2.104122 6.687646 1.095919 18 H 3.695508 7.261988 2.003881 7.189545 1.094659 19 C 4.515691 2.705970 5.695127 1.454293 6.693314 20 H 3.609798 3.095912 4.978743 2.066781 5.831253 21 H 5.313973 2.386302 6.328667 2.112773 7.293325 22 H 5.007434 3.670004 6.413486 2.010260 7.395676 16 17 18 19 20 16 H 0.000000 17 H 1.802412 0.000000 18 H 1.815015 1.816019 0.000000 19 C 6.573794 6.873466 7.596428 0.000000 20 H 5.654722 5.961309 6.792862 1.095266 0.000000 21 H 7.045917 7.575512 8.174412 1.095991 1.805786 22 H 7.350369 7.445570 8.324618 1.094919 1.814285 21 22 21 H 0.000000 22 H 1.814912 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102412 0.5134491 0.4338786 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.6679618282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000060 0.000112 -0.000088 Rot= 1.000000 -0.000002 -0.000037 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224032251721 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.62D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.99D-04 Max=3.21D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.92D-05 Max=8.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.93D-06 Max=2.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.80D-07 Max=6.73D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.10D-07 Max=1.45D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.65D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054193 -0.000071713 0.000048678 2 6 0.000022704 -0.000002109 0.000014925 3 6 0.000048761 -0.000103265 0.000073287 4 6 0.000039342 -0.000095774 0.000063519 5 1 0.000008252 0.000004267 -0.000001670 6 1 0.000004264 -0.000010896 0.000010235 7 1 0.000004087 -0.000007301 0.000003609 8 1 0.000009014 -0.000007150 0.000004422 9 6 0.000100391 -0.000036460 0.000003504 10 6 -0.000133289 0.000012339 0.000044142 11 8 0.000217621 -0.000004804 -0.000050766 12 8 -0.000493240 0.000114908 -0.000068650 13 8 0.000121452 0.000019989 -0.000040329 14 8 0.000026347 -0.000014601 0.000055687 15 6 0.000162117 0.000115755 -0.000154490 16 1 0.000023627 0.000007133 -0.000026493 17 1 0.000011301 0.000025257 -0.000013112 18 1 0.000004797 0.000010306 -0.000008204 19 6 -0.000175121 0.000015503 0.000042961 20 1 -0.000048222 0.000005507 0.000023152 21 1 -0.000018396 0.000017632 -0.000033408 22 1 0.000009997 0.000005479 0.000008998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493240 RMS 0.000088058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 15 Maximum DWI gradient std dev = 0.040081974 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 132 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17347 NET REACTION COORDINATE UP TO THIS POINT = 22.89655 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806298 2.215706 -0.131305 2 6 0 -2.011617 1.719934 0.162218 3 6 0 0.618910 0.274208 -0.663912 4 6 0 0.447266 1.451536 -0.052259 5 1 0 -2.927895 2.315083 0.108473 6 1 0 -0.168221 -0.193942 -1.276431 7 1 0 1.242618 1.913641 0.549309 8 1 0 -0.686236 3.262973 -0.436274 9 6 0 1.840593 -0.546262 -0.557883 10 6 0 -2.233336 0.327737 0.628573 11 8 0 2.005488 -1.679225 -0.947603 12 8 0 -2.374632 -0.079666 1.755103 13 8 0 2.846822 0.149413 0.084357 14 8 0 -2.286246 -0.502615 -0.470716 15 6 0 4.087653 -0.569625 0.316120 16 1 0 3.944727 -1.239014 1.169937 17 1 0 4.376007 -1.135474 -0.577008 18 1 0 4.796558 0.234207 0.538818 19 6 0 -2.458038 -1.925115 -0.221881 20 1 0 -1.459946 -2.364446 -0.120127 21 1 0 -3.057007 -2.098399 0.679457 22 1 0 -2.968322 -2.276914 -1.124501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335942 0.000000 3 C 2.466638 3.113244 0.000000 4 C 1.470247 2.482770 1.337790 0.000000 5 H 2.137416 1.093918 4.164322 3.487587 0.000000 6 H 2.743148 3.021712 1.101780 2.141265 3.978563 7 H 2.180031 3.282897 2.132758 1.099095 4.212918 8 H 1.097355 2.120329 3.269242 2.171083 2.494048 9 C 3.849217 4.526999 1.475440 2.487612 5.600876 10 C 2.485615 1.484876 3.131883 2.985311 2.168515 11 O 4.872676 5.378023 2.412256 3.609898 6.434910 12 O 3.359605 2.430560 3.864991 3.684324 2.958431 13 O 4.202542 5.106567 2.353523 2.733506 6.167501 14 O 3.113634 2.327177 3.013422 3.386133 2.947304 15 C 5.648807 6.516661 3.701986 4.180098 7.588319 16 H 6.016690 6.726731 4.088264 4.578761 7.809690 17 H 6.187515 7.035734 4.013793 4.733179 8.106986 18 H 5.980585 6.978572 4.347517 4.554954 8.011393 19 C 4.459019 3.692318 3.807890 4.457727 4.278923 20 H 4.626572 4.131128 3.402916 4.266588 4.909697 21 H 4.933005 3.992499 4.576709 5.041564 4.452137 22 H 5.083741 4.306475 4.425901 5.168876 4.754818 6 7 8 9 10 6 H 0.000000 7 H 3.125012 0.000000 8 H 3.595061 2.551970 0.000000 9 C 2.162355 2.763072 4.572737 0.000000 10 C 2.857602 3.821470 3.484684 4.332257 0.000000 11 O 2.653150 3.966283 5.650855 1.209412 4.947713 12 O 3.751201 4.302524 4.338899 4.830708 1.206239 13 O 3.325676 2.429434 4.737912 1.381640 5.112336 14 O 2.287025 4.396775 4.091561 4.127991 1.378666 15 C 4.559586 3.783545 6.168057 2.411163 6.392011 16 H 4.898289 4.198310 6.655345 2.809385 6.396581 17 H 4.693153 4.514844 6.707641 2.603048 6.875888 18 H 5.303534 3.930788 6.339184 3.248017 7.031089 19 C 3.058153 5.387545 5.486484 4.526850 2.418493 20 H 2.777891 5.104314 5.689149 3.793545 2.899402 21 H 3.974612 5.882192 5.967388 5.284565 2.562647 22 H 3.493196 6.172067 6.030913 5.142167 3.224543 11 12 13 14 15 11 O 0.000000 12 O 5.389681 0.000000 13 O 2.262013 5.487026 0.000000 14 O 4.475580 2.267370 5.204001 0.000000 15 C 2.676494 6.638665 1.452720 6.422632 0.000000 16 H 2.904894 6.451419 2.076442 6.485295 1.094309 17 H 2.460156 7.219737 2.103983 6.693088 1.095906 18 H 3.696044 7.280373 2.003796 7.192230 1.094663 19 C 4.528819 2.705754 5.704296 1.454283 6.706182 20 H 3.628151 3.094083 4.990947 2.066905 5.847012 21 H 5.334031 2.387034 6.345234 2.112699 7.315418 22 H 5.012715 3.670488 6.415941 2.010174 7.401149 16 17 18 19 20 16 H 0.000000 17 H 1.802371 0.000000 18 H 1.815023 1.816028 0.000000 19 C 6.588118 6.888674 7.607266 0.000000 20 H 5.669334 5.981427 6.806692 1.095241 0.000000 21 H 7.071307 7.599712 8.193858 1.095993 1.805746 22 H 7.357440 7.452638 8.328608 1.094932 1.814284 21 22 21 H 0.000000 22 H 1.814937 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5130530 0.5118182 0.4326593 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.5317517409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000064 0.000113 -0.000092 Rot= 1.000000 -0.000005 -0.000037 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224065893652 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.98D-04 Max=3.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.91D-05 Max=8.39D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.91D-06 Max=2.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.78D-07 Max=6.74D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.10D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.65D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050365 -0.000067122 0.000047802 2 6 0.000021288 -0.000002348 0.000015302 3 6 0.000045978 -0.000095726 0.000068995 4 6 0.000036624 -0.000089666 0.000061717 5 1 0.000007913 0.000003865 -0.000001472 6 1 0.000004067 -0.000010008 0.000009442 7 1 0.000003773 -0.000006935 0.000003730 8 1 0.000008428 -0.000006749 0.000004417 9 6 0.000093124 -0.000033910 0.000004734 10 6 -0.000125752 0.000010328 0.000043386 11 8 0.000198590 -0.000007354 -0.000040278 12 8 -0.000463959 0.000109843 -0.000072799 13 8 0.000115562 0.000019451 -0.000042725 14 8 0.000027679 -0.000014812 0.000054932 15 6 0.000151474 0.000108145 -0.000148431 16 1 0.000022105 0.000007089 -0.000025965 17 1 0.000010204 0.000024292 -0.000012016 18 1 0.000004302 0.000009206 -0.000007757 19 6 -0.000160081 0.000012986 0.000039715 20 1 -0.000048538 0.000006901 0.000021853 21 1 -0.000015036 0.000017224 -0.000035235 22 1 0.000011890 0.000005298 0.000010651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463959 RMS 0.000082744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 9 Maximum DWI gradient std dev = 0.045069002 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 133 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 23.07001 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804044 2.213062 -0.129360 2 6 0 -2.010809 1.720029 0.162641 3 6 0 0.620673 0.270451 -0.661083 4 6 0 0.448768 1.447870 -0.049702 5 1 0 -2.925367 2.317894 0.107734 6 1 0 -0.166829 -0.198888 -1.272197 7 1 0 1.244474 1.910299 0.551247 8 1 0 -0.681976 3.260281 -0.434099 9 6 0 1.844302 -0.547557 -0.557650 10 6 0 -2.238256 0.328809 0.628800 11 8 0 2.011504 -1.679673 -0.948765 12 8 0 -2.389056 -0.076905 1.754722 13 8 0 2.850174 0.150250 0.082984 14 8 0 -2.285279 -0.502789 -0.469829 15 6 0 4.093957 -0.565160 0.309991 16 1 0 3.954950 -1.238864 1.161055 17 1 0 4.383067 -1.125976 -0.586044 18 1 0 4.800113 0.240414 0.535133 19 6 0 -2.464568 -1.924263 -0.220474 20 1 0 -1.469232 -2.367120 -0.107849 21 1 0 -3.073302 -2.093864 0.675004 22 1 0 -2.966949 -2.275622 -1.127703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335901 0.000000 3 C 2.467040 3.115204 0.000000 4 C 1.470171 2.483683 1.337780 0.000000 5 H 2.137104 1.094017 4.166233 3.488053 0.000000 6 H 2.744016 3.023453 1.101770 2.141324 3.980946 7 H 2.179752 3.283914 2.132599 1.099149 4.213124 8 H 1.097467 2.119971 3.269175 2.170525 2.492886 9 C 3.849439 4.530192 1.475501 2.487419 5.603863 10 C 2.486399 1.484765 3.136985 2.988772 2.167969 11 O 4.873614 5.382583 2.412499 3.609984 6.439675 12 O 3.362436 2.430383 3.874950 3.692442 2.955547 13 O 4.201617 5.108787 2.353457 2.732796 6.168967 14 O 3.112206 2.327288 3.013144 3.384759 2.949499 15 C 5.648182 6.520121 3.702018 4.179602 7.591035 16 H 6.019052 6.733659 4.088475 4.580151 7.816570 17 H 6.185778 7.038602 4.013882 4.731918 8.108931 18 H 5.978250 6.979733 4.347362 4.553481 8.011344 19 C 4.459048 3.692362 3.811773 4.459594 4.279714 20 H 4.628284 4.131738 3.410359 4.270393 4.910821 21 H 4.934182 3.992140 4.584818 5.047183 4.450538 22 H 5.081646 4.306322 4.423940 5.166585 4.756933 6 7 8 9 10 6 H 0.000000 7 H 3.124964 0.000000 8 H 3.596337 2.550406 0.000000 9 C 2.162589 2.762336 4.571321 0.000000 10 C 2.860605 3.825772 3.485010 4.340847 0.000000 11 O 2.653765 3.965636 5.650032 1.209386 4.958142 12 O 3.757048 4.312757 4.340722 4.846637 1.206252 13 O 3.325766 2.428027 4.734527 1.381711 5.120734 14 O 2.285603 4.395993 4.090545 4.130757 1.378678 15 C 4.559800 3.782282 6.164188 2.411237 6.402948 16 H 4.898094 4.199497 6.654916 2.808325 6.410670 17 H 4.693809 4.512556 6.702014 2.603978 6.887246 18 H 5.303767 3.928275 6.333428 3.248368 7.039548 19 C 3.059844 5.390401 5.486599 4.536008 2.418433 20 H 2.784455 5.108320 5.691560 3.806920 2.898635 21 H 3.978707 5.889977 5.967866 5.300314 2.562964 22 H 3.489179 6.170648 6.028964 5.143861 3.224803 11 12 13 14 15 11 O 0.000000 12 O 5.407646 0.000000 13 O 2.261966 5.504165 0.000000 14 O 4.480712 2.267328 5.206241 0.000000 15 C 2.676418 6.659962 1.452701 6.427026 0.000000 16 H 2.902177 6.476805 2.076633 6.491691 1.094308 17 H 2.462205 7.241642 2.103833 6.698411 1.095891 18 H 3.696624 7.298784 2.003705 7.194796 1.094667 19 C 4.541526 2.705519 5.713333 1.454273 6.718840 20 H 3.646265 3.091979 5.003083 2.067050 5.862655 21 H 5.353824 2.387909 6.361925 2.112615 7.337559 22 H 5.017188 3.671061 6.417907 2.010076 7.406014 16 17 18 19 20 16 H 0.000000 17 H 1.802327 0.000000 18 H 1.815033 1.816036 0.000000 19 C 6.602167 6.903695 7.617898 0.000000 20 H 5.683734 6.001542 6.820363 1.095217 0.000000 21 H 7.096731 7.623941 8.213348 1.095993 1.805703 22 H 7.363828 7.459076 8.332030 1.094945 1.814285 21 22 21 H 0.000000 22 H 1.814965 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5159226 0.5102146 0.4314503 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.3980281485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000070 0.000113 -0.000095 Rot= 1.000000 -0.000007 -0.000036 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224097430095 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.98D-04 Max=3.19D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.90D-05 Max=8.38D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.90D-06 Max=2.46D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.76D-07 Max=6.76D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.10D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.37D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.65D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046572 -0.000062523 0.000046870 2 6 0.000019866 -0.000002508 0.000015681 3 6 0.000043142 -0.000088260 0.000064720 4 6 0.000033912 -0.000083599 0.000059843 5 1 0.000007571 0.000003478 -0.000001272 6 1 0.000003856 -0.000009134 0.000008655 7 1 0.000003464 -0.000006570 0.000003838 8 1 0.000007848 -0.000006350 0.000004406 9 6 0.000085945 -0.000031385 0.000005938 10 6 -0.000118312 0.000008310 0.000042708 11 8 0.000179901 -0.000009976 -0.000029978 12 8 -0.000434934 0.000104662 -0.000076745 13 8 0.000109570 0.000018937 -0.000045087 14 8 0.000029024 -0.000014820 0.000054109 15 6 0.000140951 0.000100577 -0.000142334 16 1 0.000020598 0.000007059 -0.000025398 17 1 0.000009123 0.000023297 -0.000010910 18 1 0.000003825 0.000008124 -0.000007343 19 6 -0.000145185 0.000010337 0.000036494 20 1 -0.000049031 0.000008350 0.000020442 21 1 -0.000011497 0.000016804 -0.000037169 22 1 0.000013792 0.000005190 0.000012533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434934 RMS 0.000077537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 22 Maximum DWI gradient std dev = 0.050995471 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 134 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 23.24347 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801800 2.210440 -0.127321 2 6 0 -2.010007 1.720126 0.163107 3 6 0 0.622432 0.266755 -0.658251 4 6 0 0.450255 1.444218 -0.047051 5 1 0 -2.922838 2.320697 0.107048 6 1 0 -0.165410 -0.203698 -1.268050 7 1 0 1.246284 1.906908 0.553366 8 1 0 -0.677720 3.257622 -0.431779 9 6 0 1.847942 -0.548858 -0.557361 10 6 0 -2.243170 0.329880 0.628995 11 8 0 2.017314 -1.680214 -0.949655 12 8 0 -2.403540 -0.074132 1.754221 13 8 0 2.853565 0.151126 0.081439 14 8 0 -2.284191 -0.502979 -0.468934 15 6 0 4.100230 -0.560711 0.303709 16 1 0 3.965092 -1.238785 1.151919 17 1 0 4.390083 -1.116400 -0.595255 18 1 0 4.803658 0.246532 0.531417 19 6 0 -2.470878 -1.923412 -0.219124 20 1 0 -1.478422 -2.369642 -0.095188 21 1 0 -3.089669 -2.089321 0.670128 22 1 0 -2.964866 -2.274479 -1.131079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335860 0.000000 3 C 2.467434 3.117154 0.000000 4 C 1.470095 2.484589 1.337770 0.000000 5 H 2.136794 1.094115 4.168129 3.488512 0.000000 6 H 2.744871 3.025202 1.101761 2.141381 3.983325 7 H 2.179476 3.284909 2.132442 1.099202 4.213312 8 H 1.097579 2.119616 3.269093 2.169971 2.491729 9 C 3.849648 4.533336 1.475560 2.487227 5.606793 10 C 2.487181 1.484655 3.142080 2.992212 2.167425 11 O 4.874508 5.387010 2.412738 3.610048 6.444301 12 O 3.365270 2.430200 3.884936 3.700556 2.952636 13 O 4.200719 5.111043 2.353394 2.732123 6.170455 14 O 3.110760 2.327412 3.012771 3.383306 2.951741 15 C 5.647562 6.523571 3.702046 4.179125 7.593725 16 H 6.021367 6.740528 4.088611 4.581497 7.823378 17 H 6.184050 7.041459 4.014010 4.730702 8.110837 18 H 5.975954 6.980915 4.347226 4.552054 8.011304 19 C 4.459034 3.692408 3.815525 4.461341 4.280552 20 H 4.629903 4.132251 3.417779 4.274066 4.911875 21 H 4.935405 3.991820 4.592971 5.052852 4.448950 22 H 5.079457 4.306221 4.421554 5.163999 4.759241 6 7 8 9 10 6 H 0.000000 7 H 3.124915 0.000000 8 H 3.597575 2.548869 0.000000 9 C 2.162822 2.761610 4.569904 0.000000 10 C 2.863665 3.830017 3.485333 4.349348 0.000000 11 O 2.654385 3.964972 5.649215 1.209359 4.968335 12 O 3.762995 4.322937 4.342538 4.862497 1.206266 13 O 3.325842 2.426692 4.731140 1.381781 5.129179 14 O 2.284160 4.395100 4.089529 4.133334 1.378690 15 C 4.559996 3.781068 6.160310 2.411303 6.413867 16 H 4.897826 4.200662 6.654433 2.807127 6.424693 17 H 4.694485 4.510343 6.696374 2.604999 6.898592 18 H 5.304001 3.925842 6.327710 3.248744 7.047997 19 C 3.061510 5.393087 5.486688 4.544889 2.418364 20 H 2.791221 5.112096 5.693901 3.820152 2.897706 21 H 3.982889 5.897794 5.968375 5.315992 2.563355 22 H 3.484803 6.168885 6.026956 5.144905 3.225119 11 12 13 14 15 11 O 0.000000 12 O 5.425348 0.000000 13 O 2.261919 5.521421 0.000000 14 O 4.485523 2.267283 5.208387 0.000000 15 C 2.676331 6.681299 1.452684 6.431262 0.000000 16 H 2.899192 6.502204 2.076842 6.497854 1.094306 17 H 2.464450 7.263585 2.103670 6.703594 1.095875 18 H 3.697247 7.317225 2.003609 7.197226 1.094671 19 C 4.553756 2.705266 5.722214 1.454265 6.731253 20 H 3.664095 3.089583 5.015135 2.067215 5.878154 21 H 5.373300 2.388936 6.378730 2.112520 7.359726 22 H 5.020775 3.671726 6.419337 2.009967 7.410208 16 17 18 19 20 16 H 0.000000 17 H 1.802280 0.000000 18 H 1.815043 1.816045 0.000000 19 C 6.615904 6.918492 7.628293 0.000000 20 H 5.697890 6.021630 6.833852 1.095194 0.000000 21 H 7.122162 7.648168 8.232865 1.095992 1.805660 22 H 7.369468 7.464819 8.334828 1.094958 1.814288 21 22 21 H 0.000000 22 H 1.814995 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5188508 0.5086414 0.4302532 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.2670903011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000076 0.000114 -0.000099 Rot= 1.000000 -0.000010 -0.000036 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224126894267 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.61D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.97D-04 Max=3.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.90D-05 Max=8.37D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.69D-05 Max=1.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.88D-06 Max=2.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=5.73D-07 Max=6.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.10D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.39D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.66D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042824 -0.000057924 0.000045884 2 6 0.000018440 -0.000002598 0.000016050 3 6 0.000040269 -0.000080881 0.000060478 4 6 0.000031212 -0.000077588 0.000057901 5 1 0.000007225 0.000003106 -0.000001071 6 1 0.000003631 -0.000008277 0.000007875 7 1 0.000003159 -0.000006207 0.000003930 8 1 0.000007275 -0.000005953 0.000004387 9 6 0.000078880 -0.000028895 0.000007124 10 6 -0.000110986 0.000006286 0.000042102 11 8 0.000161607 -0.000012628 -0.000019899 12 8 -0.000406194 0.000099375 -0.000080484 13 8 0.000103478 0.000018436 -0.000047400 14 8 0.000030349 -0.000014631 0.000053222 15 6 0.000130577 0.000093069 -0.000136212 16 1 0.000019110 0.000007040 -0.000024787 17 1 0.000008062 0.000022267 -0.000009804 18 1 0.000003371 0.000007066 -0.000006963 19 6 -0.000130501 0.000007547 0.000033306 20 1 -0.000049716 0.000009856 0.000018904 21 1 -0.000007769 0.000016368 -0.000039212 22 1 0.000015695 0.000005167 0.000014667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406194 RMS 0.000072457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 21 Maximum DWI gradient std dev = 0.058055215 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 135 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 23.41693 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799568 2.207847 -0.125180 2 6 0 -2.009213 1.720230 0.163620 3 6 0 0.624184 0.263131 -0.655415 4 6 0 0.451724 1.440585 -0.044299 5 1 0 -2.920312 2.323496 0.106424 6 1 0 -0.163965 -0.208354 -1.264003 7 1 0 1.248043 1.903465 0.555681 8 1 0 -0.673472 3.255002 -0.429299 9 6 0 1.851505 -0.550165 -0.557009 10 6 0 -2.248077 0.330951 0.629156 11 8 0 2.022894 -1.680865 -0.950241 12 8 0 -2.418084 -0.071356 1.753593 13 8 0 2.856995 0.152046 0.079701 14 8 0 -2.282964 -0.503181 -0.468034 15 6 0 4.106465 -0.556284 0.297262 16 1 0 3.975140 -1.238775 1.142522 17 1 0 4.397045 -1.106761 -0.604649 18 1 0 4.807194 0.252550 0.527653 19 6 0 -2.476936 -1.922563 -0.217842 20 1 0 -1.487492 -2.371995 -0.082135 21 1 0 -3.106087 -2.084781 0.664795 22 1 0 -2.962008 -2.273498 -1.134637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335821 0.000000 3 C 2.467821 3.119092 0.000000 4 C 1.470022 2.485486 1.337761 0.000000 5 H 2.136485 1.094213 4.170006 3.488964 0.000000 6 H 2.745713 3.026959 1.101751 2.141437 3.985697 7 H 2.179204 3.285879 2.132287 1.099253 4.213483 8 H 1.097689 2.119265 3.268996 2.169424 2.490580 9 C 3.849844 4.536424 1.475619 2.487036 5.609662 10 C 2.487959 1.484546 3.147158 2.995622 2.166884 11 O 4.875356 5.391291 2.412971 3.610091 6.448777 12 O 3.368108 2.430014 3.894945 3.708662 2.949697 13 O 4.199851 5.113337 2.353334 2.731490 6.171967 14 O 3.109290 2.327549 3.012284 3.381759 2.954034 15 C 5.646950 6.527013 3.702070 4.178670 7.596391 16 H 6.023629 6.747328 4.088668 4.582791 7.830104 17 H 6.182338 7.044307 4.014183 4.729537 8.112706 18 H 5.973706 6.982120 4.347107 4.550679 8.011279 19 C 4.458973 3.692455 3.819119 4.462951 4.281443 20 H 4.631419 4.132661 3.425159 4.277587 4.912857 21 H 4.936674 3.991543 4.601149 5.058561 4.447381 22 H 5.077165 4.306176 4.418700 5.161086 4.761757 6 7 8 9 10 6 H 0.000000 7 H 3.124867 0.000000 8 H 3.598773 2.547363 0.000000 9 C 2.163053 2.760896 4.568492 0.000000 10 C 2.866779 3.834195 3.485654 4.357743 0.000000 11 O 2.655011 3.964292 5.648411 1.209333 4.978262 12 O 3.769045 4.333058 4.344346 4.878271 1.206280 13 O 3.325902 2.425439 4.727749 1.381850 5.137671 14 O 2.282683 4.394080 4.088509 4.135693 1.378701 15 C 4.560173 3.779911 6.156427 2.411361 6.424761 16 H 4.897481 4.201798 6.653889 2.805782 6.438634 17 H 4.695178 4.508219 6.690730 2.606116 6.909916 18 H 5.304233 3.923502 6.322039 3.249144 7.056437 19 C 3.063135 5.395581 5.486746 4.553450 2.418286 20 H 2.798191 5.115615 5.696161 3.833206 2.896608 21 H 3.987144 5.905629 5.968915 5.331564 2.563827 22 H 3.480028 6.166743 6.024883 5.145234 3.225495 11 12 13 14 15 11 O 0.000000 12 O 5.442750 0.000000 13 O 2.261872 5.538798 0.000000 14 O 4.489974 2.267235 5.210423 0.000000 15 C 2.676232 6.702671 1.452667 6.435317 0.000000 16 H 2.895922 6.527602 2.077070 6.503756 1.094305 17 H 2.466906 7.285558 2.103493 6.708613 1.095858 18 H 3.697917 7.335700 2.003507 7.199504 1.094675 19 C 4.565446 2.704993 5.730912 1.454258 6.743384 20 H 3.681586 3.086882 5.027080 2.067403 5.893480 21 H 5.392396 2.390127 6.395629 2.112414 7.381890 22 H 5.023391 3.672486 6.420177 2.009847 7.413668 16 17 18 19 20 16 H 0.000000 17 H 1.802231 0.000000 18 H 1.815056 1.816054 0.000000 19 C 6.629286 6.933020 7.638418 0.000000 20 H 5.711771 6.041657 6.847127 1.095173 0.000000 21 H 7.147568 7.672354 8.252390 1.095990 1.805615 22 H 7.374288 7.469794 8.336943 1.094972 1.814293 21 22 21 H 0.000000 22 H 1.815029 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5218380 0.5071019 0.4290697 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.1392872404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000082 0.000114 -0.000103 Rot= 1.000000 -0.000013 -0.000036 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224154325756 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.97D-04 Max=3.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.89D-05 Max=8.37D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.68D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.87D-06 Max=2.45D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=5.72D-07 Max=6.77D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.10D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.41D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.66D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039131 -0.000053343 0.000044836 2 6 0.000017018 -0.000002621 0.000016403 3 6 0.000037369 -0.000073609 0.000056293 4 6 0.000028538 -0.000071645 0.000055894 5 1 0.000006875 0.000002749 -0.000000874 6 1 0.000003393 -0.000007438 0.000007109 7 1 0.000002858 -0.000005846 0.000004005 8 1 0.000006710 -0.000005561 0.000004364 9 6 0.000071970 -0.000026449 0.000008279 10 6 -0.000103785 0.000004255 0.000041557 11 8 0.000143764 -0.000015258 -0.000010061 12 8 -0.000377778 0.000093996 -0.000084004 13 8 0.000097290 0.000017930 -0.000049646 14 8 0.000031613 -0.000014248 0.000052271 15 6 0.000120381 0.000085645 -0.000130075 16 1 0.000017645 0.000007027 -0.000024123 17 1 0.000007030 0.000021197 -0.000008708 18 1 0.000002943 0.000006041 -0.000006621 19 6 -0.000116106 0.000004610 0.000030154 20 1 -0.000050603 0.000011416 0.000017226 21 1 -0.000003844 0.000015914 -0.000041354 22 1 0.000017587 0.000005240 0.000017074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377778 RMS 0.000067527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 23 Maximum DWI gradient std dev = 0.066480432 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 136 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 23.59039 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797352 2.205291 -0.122927 2 6 0 -2.008429 1.720345 0.164187 3 6 0 0.625923 0.259588 -0.652579 4 6 0 0.453169 1.436975 -0.041439 5 1 0 -2.917793 2.326292 0.105871 6 1 0 -0.162500 -0.212836 -1.260068 7 1 0 1.249742 1.899967 0.558209 8 1 0 -0.669234 3.252432 -0.426644 9 6 0 1.854977 -0.551481 -0.556585 10 6 0 -2.252972 0.332020 0.629278 11 8 0 2.028214 -1.681639 -0.950484 12 8 0 -2.432687 -0.068582 1.752829 13 8 0 2.860463 0.153015 0.077746 14 8 0 -2.281582 -0.503391 -0.467134 15 6 0 4.112657 -0.551885 0.290636 16 1 0 3.985079 -1.238828 1.132857 17 1 0 4.403940 -1.097077 -0.614230 18 1 0 4.810724 0.258456 0.523815 19 6 0 -2.482705 -1.921718 -0.216636 20 1 0 -1.496418 -2.374162 -0.068683 21 1 0 -3.122525 -2.080255 0.658968 22 1 0 -2.958309 -2.272690 -1.138382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335782 0.000000 3 C 2.468198 3.121013 0.000000 4 C 1.469950 2.486372 1.337751 0.000000 5 H 2.136179 1.094311 4.171862 3.489408 0.000000 6 H 2.746537 3.028720 1.101743 2.141491 3.988057 7 H 2.178937 3.286822 2.132136 1.099303 4.213634 8 H 1.097799 2.118918 3.268883 2.168883 2.489442 9 C 3.850026 4.539450 1.475677 2.486845 5.612464 10 C 2.488732 1.484438 3.152212 2.998998 2.166347 11 O 4.876157 5.395412 2.413200 3.610109 6.453091 12 O 3.370947 2.429823 3.904969 3.716755 2.946731 13 O 4.199014 5.115672 2.353275 2.730902 6.173505 14 O 3.107793 2.327698 3.011663 3.380104 2.956384 15 C 5.646348 6.530444 3.702088 4.178240 7.599030 16 H 6.025827 6.754047 4.088638 4.584024 7.836735 17 H 6.180651 7.047146 4.014402 4.728435 8.114540 18 H 5.971512 6.983358 4.347006 4.549363 8.011279 19 C 4.458856 3.692503 3.822527 4.464400 4.282394 20 H 4.632821 4.132961 3.432478 4.280934 4.913760 21 H 4.937985 3.991313 4.609326 5.064293 4.445840 22 H 5.074761 4.306191 4.415332 5.157818 4.764498 6 7 8 9 10 6 H 0.000000 7 H 3.124820 0.000000 8 H 3.599925 2.545892 0.000000 9 C 2.163280 2.760195 4.567087 0.000000 10 C 2.869942 3.838296 3.485972 4.366016 0.000000 11 O 2.655645 3.963595 5.647628 1.209308 4.987888 12 O 3.775197 4.343109 4.346149 4.893941 1.206295 13 O 3.325944 2.424275 4.724358 1.381917 5.146208 14 O 2.281156 4.392916 4.087483 4.137805 1.378713 15 C 4.560329 3.778817 6.152544 2.411411 6.435619 16 H 4.897056 4.202894 6.653276 2.804281 6.452475 17 H 4.695888 4.506201 6.685096 2.607338 6.921207 18 H 5.304461 3.921267 6.316423 3.249570 7.064866 19 C 3.064699 5.397854 5.486767 4.561644 2.418198 20 H 2.805363 5.118845 5.698327 3.846045 2.895332 21 H 3.991453 5.913463 5.969484 5.346985 2.564386 22 H 3.474817 6.164186 6.022741 5.144781 3.225932 11 12 13 14 15 11 O 0.000000 12 O 5.459808 0.000000 13 O 2.261825 5.556299 0.000000 14 O 4.494022 2.267185 5.212331 0.000000 15 C 2.676121 6.724070 1.452651 6.439166 0.000000 16 H 2.892354 6.552982 2.077317 6.509368 1.094304 17 H 2.469586 7.307547 2.103302 6.713442 1.095838 18 H 3.698633 7.354212 2.003400 7.201610 1.094679 19 C 4.576523 2.704701 5.739393 1.454252 6.755188 20 H 3.698674 3.083862 5.038897 2.067614 5.908597 21 H 5.411039 2.391493 6.412602 2.112295 7.404015 22 H 5.024944 3.673346 6.420368 2.009714 7.416321 16 17 18 19 20 16 H 0.000000 17 H 1.802179 0.000000 18 H 1.815069 1.816064 0.000000 19 C 6.642266 6.947229 7.648237 0.000000 20 H 5.725337 6.061583 6.860157 1.095152 0.000000 21 H 7.172908 7.696450 8.271896 1.095986 1.805570 22 H 7.378214 7.473922 8.338313 1.094987 1.814299 21 22 21 H 0.000000 22 H 1.815066 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5248841 0.5056003 0.4279020 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.0150252845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000090 0.000114 -0.000108 Rot= 1.000000 -0.000016 -0.000035 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224179771381 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.60D-02 Max=1.60D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=3.16D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.88D-05 Max=8.36D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=1.68D-05 Max=1.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=2.86D-06 Max=2.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 64 RMS=5.70D-07 Max=6.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.09D-07 Max=1.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 6 RMS=1.86D-08 Max=1.42D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.83D-09 Max=1.66D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035505 -0.000048797 0.000043728 2 6 0.000015607 -0.000002585 0.000016726 3 6 0.000034460 -0.000066465 0.000052185 4 6 0.000025902 -0.000065789 0.000053825 5 1 0.000006521 0.000002409 -0.000000678 6 1 0.000003145 -0.000006621 0.000006361 7 1 0.000002562 -0.000005489 0.000004060 8 1 0.000006155 -0.000005175 0.000004331 9 6 0.000065251 -0.000024069 0.000009413 10 6 -0.000096731 0.000002219 0.000041058 11 8 0.000126441 -0.000017803 -0.000000503 12 8 -0.000349735 0.000088539 -0.000087287 13 8 0.000091011 0.000017403 -0.000051811 14 8 0.000032778 -0.000013673 0.000051256 15 6 0.000110392 0.000078334 -0.000123939 16 1 0.000016206 0.000007013 -0.000023397 17 1 0.000006035 0.000020082 -0.000007636 18 1 0.000002549 0.000005060 -0.000006317 19 6 -0.000102089 0.000001522 0.000027045 20 1 -0.000051697 0.000013027 0.000015394 21 1 0.000000281 0.000015433 -0.000043586 22 1 0.000019450 0.000005424 0.000019770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349735 RMS 0.000062774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 25 Maximum DWI gradient std dev = 0.076541893 at pt 190 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 137 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 23.76385 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001411 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800364 2.475541 0.094510 2 6 0 -1.497763 1.330222 -0.404798 3 6 0 0.516646 0.933926 -0.755604 4 6 0 0.514035 2.053967 0.133252 5 1 0 -2.251117 1.451079 -1.191088 6 1 0 0.277886 1.033214 -1.820682 7 1 0 1.342188 2.383609 0.739105 8 1 0 -1.225236 3.445685 0.278503 9 6 0 1.342400 -0.269800 -0.465095 10 6 0 -1.626362 0.067719 0.361500 11 8 0 1.078209 -1.429830 -0.679421 12 8 0 -1.344088 -0.185301 1.509036 13 8 0 2.546484 0.111150 0.088878 14 8 0 -2.202134 -0.863191 -0.479995 15 6 0 3.458645 -0.958249 0.463047 16 1 0 3.070555 -1.451203 1.360115 17 1 0 3.564261 -1.673336 -0.359424 18 1 0 4.390103 -0.418115 0.661648 19 6 0 -2.220296 -2.237234 -0.003740 20 1 0 -1.205780 -2.642080 -0.117173 21 1 0 -2.548501 -2.278243 1.039809 22 1 0 -2.932206 -2.718541 -0.680747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430884 0.000000 3 C 2.198587 2.082777 0.000000 4 C 1.380895 2.204686 1.429883 0.000000 5 H 2.192479 1.095628 2.849141 3.124646 0.000000 6 H 2.628857 2.290387 1.096019 2.217107 2.639480 7 H 2.239305 3.237818 2.239923 1.077756 4.184148 8 H 1.074965 2.239722 3.226835 2.232272 2.681525 9 C 3.527250 3.260404 1.488362 2.538524 4.049920 10 C 2.559524 1.482452 2.567240 2.928921 2.171298 11 O 4.402263 3.785358 2.430740 3.621543 4.432364 12 O 3.062123 2.446055 3.137450 3.218653 3.284983 13 O 4.097776 4.252739 2.347413 2.812002 5.143024 14 O 3.666353 2.304963 3.270681 4.032798 2.421549 15 C 5.483238 5.527770 3.704159 4.225274 6.414235 16 H 5.657304 5.632120 4.085041 4.508571 6.576631 17 H 6.038973 5.886214 4.030227 4.841426 6.653740 18 H 5.969576 6.233856 4.340540 4.627558 7.143691 19 C 4.923018 3.661918 4.255868 5.090162 3.874842 20 H 5.138016 3.993390 4.020219 5.007328 4.358896 21 H 5.152478 4.026407 4.789223 5.382287 4.355822 22 H 5.667827 4.304214 5.024013 5.942728 4.255593 6 7 8 9 10 6 H 0.000000 7 H 3.083637 0.000000 8 H 3.533549 2.816350 0.000000 9 C 2.160707 2.913876 4.577174 0.000000 10 C 3.052911 3.783943 3.402711 3.100117 0.000000 11 O 2.830120 4.077280 5.476688 1.208884 3.262035 12 O 3.899051 3.795809 3.835674 3.334899 1.208526 13 O 3.105343 2.652770 5.037951 1.379067 4.181967 14 O 3.397690 4.958844 4.482863 3.593892 1.380660 15 C 4.393014 3.965301 6.431752 2.411204 5.188470 16 H 4.908034 4.251904 6.603273 2.777341 5.036406 17 H 4.501217 4.754280 7.039219 2.630161 5.522099 18 H 5.017833 4.140705 6.826989 3.252697 6.043507 19 C 4.498670 5.881777 5.776277 4.095907 2.408105 20 H 4.314046 5.699377 6.100640 3.498854 2.783707 21 H 5.209282 6.079535 5.924016 4.630085 2.610360 22 H 5.067526 6.805760 6.467735 4.931035 3.248808 11 12 13 14 15 11 O 0.000000 12 O 3.493668 0.000000 13 O 2.262904 4.152261 0.000000 14 O 3.334891 2.269807 4.880812 0.000000 15 C 2.682182 4.975720 1.454529 5.739581 0.000000 16 H 2.851247 4.594971 2.081259 5.615427 1.094691 17 H 2.518363 5.458689 2.102674 5.824276 1.094972 18 H 3.713580 5.801139 2.001779 6.705150 1.094898 19 C 3.462453 2.695675 5.314666 1.454353 5.839869 20 H 2.646181 2.949482 4.658563 2.070943 4.992875 21 H 4.102265 2.459917 5.707217 2.105266 6.177446 22 H 4.212388 3.706019 6.214139 2.003904 6.726803 16 17 18 19 20 16 H 0.000000 17 H 1.802749 0.000000 18 H 1.815581 1.816641 0.000000 19 C 5.520060 5.822852 6.888347 0.000000 20 H 4.678419 4.873442 6.071778 1.098185 0.000000 21 H 5.688619 6.299970 7.193560 1.094712 1.809387 22 H 6.465633 6.587852 7.791675 1.093988 1.817694 21 22 21 H 0.000000 22 H 1.816977 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2901029 0.7592708 0.5542224 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6426299512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.006698 -0.013839 0.004378 Rot= 0.999983 0.005817 0.000028 -0.000640 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151606894974 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.28D-03 Max=3.19D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.54D-04 Max=8.84D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.88D-04 Max=3.54D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.60D-05 Max=5.64D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=9.43D-06 Max=9.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-06 Max=1.82D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=3.93D-07 Max=5.08D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 36 RMS=7.07D-08 Max=8.27D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 4 RMS=1.31D-08 Max=1.17D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.75D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001147928 0.000799133 0.001980126 2 6 0.005614520 -0.002944711 -0.002553645 3 6 -0.004250614 -0.000363359 -0.000449288 4 6 -0.000121925 0.002513210 0.000246745 5 1 0.000855708 -0.000296491 -0.000507453 6 1 0.000781796 0.000362474 -0.000017024 7 1 0.000172239 0.000301815 -0.000426463 8 1 -0.000183111 -0.000255127 0.000573221 9 6 -0.001537816 0.000051625 0.000478658 10 6 -0.000453594 -0.000198522 0.000585411 11 8 -0.000054675 -0.000177111 -0.000021687 12 8 -0.000215031 -0.000168949 0.000496156 13 8 -0.001010589 0.000346874 -0.000326583 14 8 -0.000191454 -0.000109327 0.000219980 15 6 -0.000400399 0.000176660 -0.000224340 16 1 -0.000022454 0.000017889 -0.000014013 17 1 -0.000025505 0.000017154 -0.000016518 18 1 -0.000046323 0.000040923 -0.000024024 19 6 -0.000052381 -0.000085667 0.000002769 20 1 -0.000000703 -0.000001053 -0.000003792 21 1 -0.000003295 -0.000016653 0.000000860 22 1 -0.000002320 -0.000010787 0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.005614520 RMS 0.001135388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000121 at pt 53 Maximum DWI gradient std dev = 0.021681532 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17350 NET REACTION COORDINATE UP TO THIS POINT = 0.17350 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797095 2.477407 0.099480 2 6 0 -1.483691 1.322745 -0.411119 3 6 0 0.506175 0.932917 -0.756306 4 6 0 0.513416 2.060361 0.133841 5 1 0 -2.226769 1.442409 -1.207581 6 1 0 0.299513 1.044773 -1.827203 7 1 0 1.348493 2.392950 0.727341 8 1 0 -1.231593 3.440014 0.295755 9 6 0 1.338562 -0.269655 -0.463863 10 6 0 -1.627461 0.067180 0.363013 11 8 0 1.078096 -1.430154 -0.679465 12 8 0 -1.344512 -0.185618 1.509973 13 8 0 2.544573 0.111803 0.088261 14 8 0 -2.202517 -0.863409 -0.479600 15 6 0 3.457636 -0.957804 0.462482 16 1 0 3.069862 -1.450674 1.359706 17 1 0 3.563508 -1.672847 -0.359922 18 1 0 4.388685 -0.416864 0.660917 19 6 0 -2.220428 -2.237456 -0.003731 20 1 0 -1.205831 -2.642098 -0.117284 21 1 0 -2.548594 -2.278754 1.039835 22 1 0 -2.932281 -2.718857 -0.680738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437139 0.000000 3 C 2.194615 2.056864 0.000000 4 C 1.375698 2.197611 1.436504 0.000000 5 H 2.196268 1.095826 2.816419 3.112858 0.000000 6 H 2.639526 2.293988 1.096377 2.218754 2.631377 7 H 2.237161 3.234609 2.245529 1.077131 4.174918 8 H 1.074209 2.246341 3.226796 2.230407 2.690876 9 C 3.524874 3.240931 1.491499 2.543048 4.024409 10 C 2.562841 1.482023 2.560230 2.934048 2.171909 11 O 4.403650 3.770043 2.432510 3.628226 4.410517 12 O 3.062819 2.446451 3.132440 3.223360 3.288456 13 O 4.094259 4.235879 2.354269 2.815058 5.120099 14 O 3.670368 2.302319 3.261957 4.037453 2.418128 15 C 5.480437 5.511878 3.710982 4.229156 6.392385 16 H 5.654321 5.618053 4.090415 4.512818 6.558596 17 H 6.037427 5.869448 4.036633 4.845999 6.629529 18 H 5.965260 6.217740 4.347908 4.629488 7.121264 19 C 4.926100 3.658385 4.248764 5.095493 3.871783 20 H 5.140369 3.985415 4.014978 5.013182 4.349053 21 H 5.154909 4.026175 4.782527 5.387452 4.359072 22 H 5.671765 4.301820 5.016387 5.947880 4.253404 6 7 8 9 10 6 H 0.000000 7 H 3.073050 0.000000 8 H 3.548016 2.817704 0.000000 9 C 2.160102 2.916938 4.576501 0.000000 10 C 3.076680 3.794501 3.396652 3.097495 0.000000 11 O 2.837034 4.082688 5.477615 1.208754 3.263251 12 O 3.918344 3.809698 3.825216 3.331963 1.208091 13 O 3.095114 2.653801 5.037804 1.380150 4.181309 14 O 3.423060 4.966915 4.479210 3.590547 1.380827 15 C 4.384828 3.968146 6.430978 2.412911 5.188323 16 H 4.904944 4.258690 6.599495 2.778058 5.036081 17 H 4.493556 4.755958 7.040189 2.632515 5.522363 18 H 5.004843 4.140318 6.826154 3.254235 6.042934 19 C 4.521966 5.891716 5.770715 4.092722 2.407791 20 H 4.333925 5.708736 6.096175 3.496075 2.783639 21 H 5.232346 6.091778 5.915442 4.626831 2.609594 22 H 5.091540 6.814563 6.463556 4.928055 3.248687 11 12 13 14 15 11 O 0.000000 12 O 3.494501 0.000000 13 O 2.262209 4.151470 0.000000 14 O 3.335201 2.270237 4.879382 0.000000 15 C 2.681300 4.975352 1.455262 5.738794 0.000000 16 H 2.850573 4.594523 2.081787 5.614793 1.094668 17 H 2.517594 5.458665 2.103348 5.823792 1.094917 18 H 3.712597 5.800337 2.002042 6.704037 1.094917 19 C 3.462458 2.696028 5.313447 1.454227 5.839116 20 H 2.645974 2.949829 4.657441 2.070843 4.992084 21 H 4.102316 2.460094 5.706190 2.105150 6.176815 22 H 4.212348 3.706416 6.212884 2.003920 6.726016 16 17 18 19 20 16 H 0.000000 17 H 1.802822 0.000000 18 H 1.815588 1.816734 0.000000 19 C 5.519525 5.822334 6.887429 0.000000 20 H 4.677877 4.872876 6.070903 1.098197 0.000000 21 H 5.688152 6.299542 7.192777 1.094728 1.809407 22 H 6.465092 6.587286 7.790747 1.093992 1.817691 21 22 21 H 0.000000 22 H 1.816941 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2888969 0.7602842 0.5547450 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.6887776164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000446 0.000083 -0.000202 Rot= 1.000000 -0.000007 0.000040 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.152394267156 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.32D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.28D-03 Max=3.12D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.45D-04 Max=7.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.88D-04 Max=3.28D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.66D-05 Max=5.90D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=9.52D-06 Max=9.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.74D-06 Max=1.87D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 64 RMS=3.83D-07 Max=4.61D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 36 RMS=6.81D-08 Max=7.99D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.28D-08 Max=9.34D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.57D-09 Max=9.56D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002277204 0.001467795 0.003858117 2 6 0.011201685 -0.005809763 -0.004945369 3 6 -0.008265466 -0.000665159 -0.000684594 4 6 -0.000250989 0.004916726 0.000426625 5 1 0.001642724 -0.000575096 -0.001028352 6 1 0.001467185 0.000722512 -0.000205685 7 1 0.000378650 0.000601232 -0.000801688 8 1 -0.000395406 -0.000437896 0.001122063 9 6 -0.003045764 0.000127898 0.000949080 10 6 -0.000892094 -0.000429868 0.001149778 11 8 -0.000121071 -0.000328272 -0.000044575 12 8 -0.000456371 -0.000323993 0.000981872 13 8 -0.002016671 0.000689571 -0.000650346 14 8 -0.000399975 -0.000227537 0.000430181 15 6 -0.000806229 0.000356265 -0.000448717 16 1 -0.000046021 0.000035333 -0.000027716 17 1 -0.000050383 0.000032479 -0.000032944 18 1 -0.000095679 0.000083626 -0.000049486 19 6 -0.000110232 -0.000177475 0.000006742 20 1 -0.000003827 -0.000001588 -0.000007053 21 1 -0.000006700 -0.000034278 0.000000986 22 1 -0.000004569 -0.000022511 0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.011201685 RMS 0.002234140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000936 at pt 13 Maximum DWI gradient std dev = 0.013160700 at pt 23 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17344 NET REACTION COORDINATE UP TO THIS POINT = 0.34693 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794092 2.479200 0.104389 2 6 0 -1.469315 1.315282 -0.417363 3 6 0 0.495713 0.932071 -0.756988 4 6 0 0.513018 2.066649 0.134368 5 1 0 -2.202324 1.433760 -1.223569 6 1 0 0.321124 1.055944 -1.832832 7 1 0 1.354696 2.402199 0.715584 8 1 0 -1.237979 3.434118 0.312732 9 6 0 1.334677 -0.269484 -0.462642 10 6 0 -1.628594 0.066603 0.364486 11 8 0 1.077970 -1.430455 -0.679508 12 8 0 -1.344968 -0.185917 1.510900 13 8 0 2.542624 0.112467 0.087633 14 8 0 -2.202909 -0.863629 -0.479190 15 6 0 3.456594 -0.957343 0.461904 16 1 0 3.069152 -1.450134 1.359285 17 1 0 3.562731 -1.672346 -0.360429 18 1 0 4.387223 -0.415580 0.660159 19 6 0 -2.220574 -2.237689 -0.003720 20 1 0 -1.205891 -2.642116 -0.117395 21 1 0 -2.548702 -2.279291 1.039859 22 1 0 -2.932355 -2.719196 -0.680731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443211 0.000000 3 C 2.190702 2.030647 0.000000 4 C 1.370997 2.190571 1.442942 0.000000 5 H 2.199894 1.096042 2.783665 3.101229 0.000000 6 H 2.649941 2.297059 1.096935 2.219960 2.623306 7 H 2.235347 3.231098 2.251132 1.076489 4.165402 8 H 1.073457 2.253002 3.226488 2.228850 2.700299 9 C 3.522562 3.221165 1.494736 2.547363 3.998803 10 C 2.566062 1.481843 2.553315 2.939326 2.172603 11 O 4.405055 3.754524 2.434452 3.634735 4.388628 12 O 3.063428 2.446887 3.127510 3.228158 3.291767 13 O 4.090890 4.218701 2.361140 2.817856 5.097018 14 O 3.674212 2.299920 3.253347 4.042182 2.414973 15 C 5.477771 5.495681 3.717849 4.232782 6.370365 16 H 5.651467 5.603720 4.095864 4.516857 6.540370 17 H 6.036000 5.852405 4.043124 4.850325 6.605207 18 H 5.961095 6.201287 4.355263 4.631131 7.098634 19 C 4.929055 3.655009 4.241816 5.100874 3.868837 20 H 5.142631 3.977483 4.009907 5.019014 4.339270 21 H 5.157228 4.026105 4.775978 5.392702 4.362319 22 H 5.675554 4.299635 5.008914 5.953091 4.251431 6 7 8 9 10 6 H 0.000000 7 H 3.061878 0.000000 8 H 3.562296 2.819416 0.000000 9 C 2.159043 2.920018 4.575634 0.000000 10 C 3.099742 3.805036 3.390489 3.094846 0.000000 11 O 2.843440 4.088043 5.478341 1.208628 3.264443 12 O 3.936829 3.823488 3.814670 3.329016 1.207673 13 O 3.084380 2.654877 5.037558 1.381240 4.180647 14 O 3.447876 4.974903 4.475361 3.587171 1.380926 15 C 4.376107 3.971002 6.430100 2.414636 5.188168 16 H 4.901193 4.265464 6.595647 2.778805 5.035765 17 H 4.485483 4.757641 7.041018 2.634900 5.522617 18 H 4.991347 4.139948 6.825230 3.255773 6.042348 19 C 4.544656 5.901568 5.764982 4.089529 2.407441 20 H 4.353177 5.718005 6.091523 3.493289 2.783531 21 H 5.254717 6.103934 5.906754 4.623577 2.608820 22 H 5.115090 6.823283 6.459191 4.925060 3.248530 11 12 13 14 15 11 O 0.000000 12 O 3.495338 0.000000 13 O 2.261487 4.150674 0.000000 14 O 3.335504 2.270641 4.877922 0.000000 15 C 2.680393 4.974986 1.455992 5.737980 0.000000 16 H 2.849889 4.594093 2.082318 5.614143 1.094644 17 H 2.516816 5.458650 2.104028 5.823292 1.094864 18 H 3.711580 5.799527 2.002290 6.702887 1.094934 19 C 3.462471 2.696391 5.312215 1.454106 5.838350 20 H 2.645774 2.950186 4.656300 2.070738 4.991274 21 H 4.102377 2.460298 5.705159 2.105037 6.176177 22 H 4.212311 3.706824 6.211609 2.003957 6.725207 16 17 18 19 20 16 H 0.000000 17 H 1.802890 0.000000 18 H 1.815596 1.816823 0.000000 19 C 5.518988 5.821810 6.886493 0.000000 20 H 4.677329 4.872297 6.070006 1.098209 0.000000 21 H 5.687691 6.299112 7.191985 1.094740 1.809425 22 H 6.464539 6.586701 7.789791 1.093995 1.817681 21 22 21 H 0.000000 22 H 1.816902 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2877354 0.7612994 0.5552704 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7382086785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000444 0.000076 -0.000191 Rot= 1.000000 -0.000008 0.000040 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.153673706789 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.29D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.27D-03 Max=2.96D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.35D-04 Max=8.23D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.85D-04 Max=3.44D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.67D-05 Max=6.08D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=9.38D-06 Max=9.30D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.69D-06 Max=1.79D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 64 RMS=3.71D-07 Max=4.53D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 36 RMS=6.50D-08 Max=7.86D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.23D-08 Max=8.99D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.53D-09 Max=7.83D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003099852 0.002012820 0.005544321 2 6 0.016609900 -0.008452082 -0.007076903 3 6 -0.011916895 -0.000792316 -0.000878368 4 6 -0.000182443 0.007040047 0.000540619 5 1 0.002369589 -0.000830213 -0.001465278 6 1 0.002082178 0.001020617 -0.000322508 7 1 0.000560633 0.000868596 -0.001144313 8 1 -0.000592121 -0.000622283 0.001597449 9 6 -0.004477876 0.000225504 0.001373852 10 6 -0.001313749 -0.000678420 0.001625239 11 8 -0.000206048 -0.000436234 -0.000061977 12 8 -0.000722905 -0.000441701 0.001412660 13 8 -0.003003927 0.001017971 -0.000961776 14 8 -0.000605870 -0.000336774 0.000645180 15 6 -0.001211767 0.000539892 -0.000667401 16 1 -0.000068759 0.000052516 -0.000041459 17 1 -0.000076442 0.000049510 -0.000049440 18 1 -0.000142740 0.000123884 -0.000073838 19 6 -0.000176808 -0.000272626 0.000012477 20 1 -0.000006062 -0.000001229 -0.000011231 21 1 -0.000010836 -0.000053081 0.000001578 22 1 -0.000006905 -0.000034400 0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.016609900 RMS 0.003253749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001356 at pt 27 Maximum DWI gradient std dev = 0.007498042 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 0.52038 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791367 2.480893 0.109243 2 6 0 -1.454581 1.307821 -0.423528 3 6 0 0.485304 0.931422 -0.757633 4 6 0 0.512865 2.072823 0.134816 5 1 0 -2.177803 1.425125 -1.239007 6 1 0 0.342478 1.066641 -1.837552 7 1 0 1.360811 2.411335 0.703865 8 1 0 -1.244422 3.427997 0.329335 9 6 0 1.330725 -0.269275 -0.461430 10 6 0 -1.629739 0.065976 0.365905 11 8 0 1.077820 -1.430725 -0.679547 12 8 0 -1.345470 -0.186197 1.511821 13 8 0 2.540613 0.113144 0.086993 14 8 0 -2.203318 -0.863852 -0.478759 15 6 0 3.455507 -0.956856 0.461309 16 1 0 3.068418 -1.449577 1.358846 17 1 0 3.561910 -1.671814 -0.360958 18 1 0 4.385710 -0.414264 0.659374 19 6 0 -2.220737 -2.237936 -0.003707 20 1 0 -1.205958 -2.642124 -0.117518 21 1 0 -2.548824 -2.279865 1.039882 22 1 0 -2.932432 -2.719562 -0.680725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449067 0.000000 3 C 2.186830 2.004110 0.000000 4 C 1.366820 2.183534 1.449146 0.000000 5 H 2.203321 1.096273 2.750927 3.089756 0.000000 6 H 2.660023 2.299360 1.097683 2.220737 2.615068 7 H 2.233895 3.227258 2.256687 1.075835 4.155617 8 H 1.072709 2.259671 3.225885 2.227642 2.709684 9 C 3.520279 3.201031 1.498047 2.551436 3.973083 10 C 2.569156 1.481912 2.546516 2.944756 2.173339 11 O 4.406451 3.738748 2.436577 3.641046 4.366687 12 O 3.063923 2.447360 3.122695 3.233067 3.294873 13 O 4.087643 4.201127 2.367967 2.820353 5.073758 14 O 3.677862 2.297787 3.244915 4.046997 2.412063 15 C 5.475218 5.479112 3.724717 4.236118 6.348156 16 H 5.648720 5.589063 4.101355 4.520664 6.521931 17 H 6.034657 5.835009 4.049653 4.854356 6.580753 18 H 5.957072 6.184436 4.362562 4.632461 7.075797 19 C 4.931856 3.651800 4.235079 5.106311 3.865984 20 H 5.144765 3.969575 4.005040 5.024814 4.329519 21 H 5.159415 4.026218 4.769628 5.398053 4.365541 22 H 5.679167 4.297675 5.001651 5.958367 4.249656 6 7 8 9 10 6 H 0.000000 7 H 3.050247 0.000000 8 H 3.576262 2.821544 0.000000 9 C 2.157549 2.923095 4.574550 0.000000 10 C 3.121890 3.815536 3.384226 3.092123 0.000000 11 O 2.849305 4.093329 5.478853 1.208513 3.265573 12 O 3.954374 3.837176 3.804061 3.326055 1.207279 13 O 3.073244 2.655964 5.037208 1.382332 4.179935 14 O 3.471916 4.982818 4.471293 3.583753 1.380953 15 C 4.366950 3.973826 6.429127 2.416384 5.187968 16 H 4.896842 4.272185 6.591752 2.779585 5.035425 17 H 4.477076 4.759285 7.041690 2.637309 5.522813 18 H 4.977494 4.139565 6.824242 3.257323 6.041720 19 C 4.566540 5.911334 5.759071 4.086321 2.407053 20 H 4.371626 5.727166 6.086668 3.490481 2.783361 21 H 5.276207 6.116005 5.897968 4.620315 2.608052 22 H 5.137958 6.831920 6.454617 4.922043 3.248333 11 12 13 14 15 11 O 0.000000 12 O 3.496181 0.000000 13 O 2.260725 4.149865 0.000000 14 O 3.335796 2.271019 4.876421 0.000000 15 C 2.679458 4.974622 1.456723 5.737132 0.000000 16 H 2.849189 4.593684 2.082855 5.613472 1.094616 17 H 2.516014 5.458639 2.104705 5.822761 1.094810 18 H 3.710530 5.798715 2.002538 6.701699 1.094949 19 C 3.462489 2.696767 5.310957 1.453989 5.837564 20 H 2.645564 2.950557 4.655118 2.070622 4.990433 21 H 4.102441 2.460535 5.704109 2.104931 6.175523 22 H 4.212271 3.707242 6.210301 2.004010 6.724369 16 17 18 19 20 16 H 0.000000 17 H 1.802956 0.000000 18 H 1.815596 1.816908 0.000000 19 C 5.518443 5.821265 6.885535 0.000000 20 H 4.676762 4.871687 6.069075 1.098224 0.000000 21 H 5.687224 6.298663 7.191176 1.094749 1.809446 22 H 6.463970 6.586085 7.788804 1.093996 1.817666 21 22 21 H 0.000000 22 H 1.816859 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2866294 0.7623220 0.5558025 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.7920645778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000439 0.000068 -0.000180 Rot= 1.000000 -0.000007 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155394565792 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9961 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.26D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.26D-03 Max=2.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.22D-04 Max=8.52D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.80D-04 Max=3.34D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.58D-05 Max=6.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=9.10D-06 Max=8.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.63D-06 Max=1.68D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 64 RMS=3.57D-07 Max=4.44D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=6.12D-08 Max=7.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=8.28D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=6.16D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003602210 0.002382147 0.006980999 2 6 0.021654997 -0.010768599 -0.008884142 3 6 -0.015025103 -0.000732926 -0.001000087 4 6 0.000073946 0.008811182 0.000571045 5 1 0.003008994 -0.001052561 -0.001811335 6 1 0.002588731 0.001245985 -0.000367331 7 1 0.000715044 0.001094233 -0.001439999 8 1 -0.000770807 -0.000799997 0.001987646 9 6 -0.005798075 0.000346482 0.001742649 10 6 -0.001661662 -0.000938787 0.001985921 11 8 -0.000315764 -0.000493622 -0.000072194 12 8 -0.001018123 -0.000520396 0.001788992 13 8 -0.003956408 0.001326542 -0.001252435 14 8 -0.000811940 -0.000438526 0.000860429 15 6 -0.001616587 0.000730293 -0.000879581 16 1 -0.000091166 0.000069169 -0.000055225 17 1 -0.000103464 0.000067443 -0.000066074 18 1 -0.000188506 0.000162117 -0.000097639 19 6 -0.000252774 -0.000370484 0.000020841 20 1 -0.000008636 -0.000000140 -0.000015848 21 1 -0.000015478 -0.000072754 0.000002280 22 1 -0.000009430 -0.000046802 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.021654997 RMS 0.004158418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001596 at pt 28 Maximum DWI gradient std dev = 0.005231892 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 0.69383 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788923 2.482456 0.114043 2 6 0 -1.439464 1.300360 -0.429615 3 6 0 0.475000 0.930986 -0.758222 4 6 0 0.512963 2.078883 0.135177 5 1 0 -2.153234 1.416507 -1.253880 6 1 0 0.363383 1.076808 -1.841372 7 1 0 1.366849 2.420345 0.692210 8 1 0 -1.250954 3.421635 0.345540 9 6 0 1.326694 -0.269020 -0.460222 10 6 0 -1.630867 0.065296 0.367257 11 8 0 1.077639 -1.430961 -0.679583 12 8 0 -1.346027 -0.186454 1.512741 13 8 0 2.538525 0.113841 0.086336 14 8 0 -2.203752 -0.864082 -0.478304 15 6 0 3.454361 -0.956334 0.460689 16 1 0 3.067648 -1.448998 1.358382 17 1 0 3.561030 -1.671239 -0.361518 18 1 0 4.384131 -0.412907 0.658555 19 6 0 -2.220922 -2.238201 -0.003689 20 1 0 -1.206034 -2.642120 -0.117654 21 1 0 -2.548960 -2.280486 1.039907 22 1 0 -2.932516 -2.719957 -0.680721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454688 0.000000 3 C 2.182981 1.977268 0.000000 4 C 1.363167 2.176478 1.455084 0.000000 5 H 2.206536 1.096527 2.718275 3.078445 0.000000 6 H 2.669701 2.300715 1.098606 2.221097 2.606512 7 H 2.232821 3.223081 2.262154 1.075176 4.145593 8 H 1.071971 2.266321 3.224987 2.226800 2.718969 9 C 3.517987 3.180490 1.501400 2.555251 3.947251 10 C 2.572090 1.482236 2.539842 2.950322 2.174103 11 O 4.407803 3.722688 2.438884 3.647150 4.344702 12 O 3.064278 2.447875 3.118026 3.238098 3.297766 13 O 4.084485 4.183112 2.374688 2.822530 5.050318 14 O 3.681295 2.295935 3.236716 4.051906 2.409390 15 C 5.472741 5.462126 3.731530 4.239142 6.325760 16 H 5.646047 5.574043 4.106844 4.524223 6.503279 17 H 6.033360 5.817214 4.056172 4.858069 6.556165 18 H 5.953160 6.167143 4.369739 4.633453 7.052751 19 C 4.934479 3.648768 4.228600 5.111812 3.863218 20 H 5.146741 3.961686 4.000411 5.030581 4.319798 21 H 5.161450 4.026529 4.763524 5.403518 4.368732 22 H 5.682582 4.295952 4.994652 5.963713 4.248073 6 7 8 9 10 6 H 0.000000 7 H 3.038268 0.000000 8 H 3.589830 2.824120 0.000000 9 C 2.155642 2.926158 4.573233 0.000000 10 C 3.142965 3.825983 3.377842 3.089280 0.000000 11 O 2.854615 4.098539 5.479134 1.208410 3.266599 12 O 3.970893 3.850762 3.793376 3.323077 1.206915 13 O 3.061797 2.657042 5.036749 1.383417 4.179126 14 O 3.495024 4.990667 4.466980 3.580289 1.380911 15 C 4.357441 3.976590 6.428052 2.418149 5.187677 16 H 4.891949 4.278822 6.587809 2.780394 5.035023 17 H 4.468409 4.760865 7.042193 2.639739 5.522903 18 H 4.963396 4.139135 6.823186 3.258879 6.041004 19 C 4.587483 5.921016 5.752960 4.083096 2.406630 20 H 4.389157 5.736215 6.081587 3.487645 2.783115 21 H 5.296691 6.127991 5.889071 4.617042 2.607307 22 H 5.159989 6.840481 6.449807 4.919001 3.248104 11 12 13 14 15 11 O 0.000000 12 O 3.497033 0.000000 13 O 2.259918 4.149042 0.000000 14 O 3.336074 2.271372 4.874868 0.000000 15 C 2.678487 4.974259 1.457453 5.736240 0.000000 16 H 2.848467 4.593297 2.083395 5.612771 1.094586 17 H 2.515180 5.458630 2.105374 5.822186 1.094756 18 H 3.709439 5.797899 2.002788 6.700463 1.094960 19 C 3.462509 2.697159 5.309664 1.453877 5.836751 20 H 2.645342 2.950946 4.653886 2.070490 4.989552 21 H 4.102507 2.460811 5.703034 2.104836 6.174847 22 H 4.212226 3.707675 6.208950 2.004081 6.723494 16 17 18 19 20 16 H 0.000000 17 H 1.803018 0.000000 18 H 1.815591 1.816987 0.000000 19 C 5.517885 5.820692 6.884547 0.000000 20 H 4.676172 4.871035 6.068100 1.098242 0.000000 21 H 5.686747 6.298187 7.190343 1.094756 1.809469 22 H 6.463377 6.585426 7.787776 1.093995 1.817647 21 22 21 H 0.000000 22 H 1.816813 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2855884 0.7633564 0.5563450 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.8512551556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000432 0.000059 -0.000169 Rot= 1.000000 -0.000007 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157493860317 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.22D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.24D-03 Max=2.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=6.10D-04 Max=8.50D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.73D-04 Max=3.09D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.42D-05 Max=5.88D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=8.72D-06 Max=8.19D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.56D-06 Max=1.55D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=3.39D-07 Max=4.16D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=5.67D-08 Max=6.19D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 1 RMS=1.06D-08 Max=8.28D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=6.12D-09 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003824788 0.002556810 0.008147986 2 6 0.026194418 -0.012719196 -0.010340286 3 6 -0.017481368 -0.000505680 -0.001040533 4 6 0.000477347 0.010217550 0.000521740 5 1 0.003543615 -0.001237317 -0.002064471 6 1 0.002965666 0.001396329 -0.000350937 7 1 0.000840032 0.001274519 -0.001681684 8 1 -0.000928973 -0.000967158 0.002287564 9 6 -0.006978987 0.000489257 0.002051988 10 6 -0.001898197 -0.001202588 0.002220297 11 8 -0.000454844 -0.000499238 -0.000074742 12 8 -0.001342231 -0.000559486 0.002109674 13 8 -0.004863221 0.001611703 -0.001516721 14 8 -0.001018912 -0.000532750 0.001070597 15 6 -0.002018716 0.000928194 -0.001084138 16 1 -0.000113296 0.000085268 -0.000068993 17 1 -0.000131525 0.000086291 -0.000082804 18 1 -0.000232591 0.000198003 -0.000120741 19 6 -0.000338371 -0.000469797 0.000032726 20 1 -0.000011684 0.000001609 -0.000020708 21 1 -0.000020658 -0.000092958 0.000003179 22 1 -0.000012293 -0.000059364 0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.026194418 RMS 0.004928967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001688 at pt 28 Maximum DWI gradient std dev = 0.003962090 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 0.86729 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786746 2.483862 0.118793 2 6 0 -1.423951 1.292890 -0.435624 3 6 0 0.464853 0.930775 -0.758743 4 6 0 0.513309 2.084837 0.135443 5 1 0 -2.128659 1.407911 -1.268177 6 1 0 0.383673 1.086407 -1.844322 7 1 0 1.372815 2.429227 0.680637 8 1 0 -1.257601 3.415009 0.361336 9 6 0 1.322573 -0.268715 -0.459017 10 6 0 -1.631945 0.064559 0.368529 11 8 0 1.077417 -1.431159 -0.679613 12 8 0 -1.346653 -0.186686 1.513664 13 8 0 2.536341 0.114560 0.085661 14 8 0 -2.204215 -0.864319 -0.477822 15 6 0 3.453142 -0.955769 0.460038 16 1 0 3.066834 -1.448389 1.357888 17 1 0 3.560076 -1.670612 -0.362115 18 1 0 4.382473 -0.411497 0.657692 19 6 0 -2.221132 -2.238487 -0.003667 20 1 0 -1.206122 -2.642104 -0.117805 21 1 0 -2.549115 -2.281160 1.039935 22 1 0 -2.932608 -2.720383 -0.680717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460076 0.000000 3 C 2.179140 1.950157 0.000000 4 C 1.360015 2.169395 1.460745 0.000000 5 H 2.209544 1.096808 2.685794 3.067307 0.000000 6 H 2.678914 2.300993 1.099679 2.221067 2.597521 7 H 2.232120 3.218571 2.267503 1.074519 4.135370 8 H 1.071246 2.272929 3.223794 2.226322 2.728094 9 C 3.515646 3.159517 1.504757 2.558808 3.921328 10 C 2.574831 1.482808 2.533305 2.956005 2.174885 11 O 4.409076 3.706321 2.441358 3.653049 4.322691 12 O 3.064472 2.448437 3.113536 3.243265 3.300441 13 O 4.081372 4.164626 2.381236 2.824381 5.026715 14 O 3.684492 2.294373 3.228809 4.056915 2.406949 15 C 5.470297 5.444695 3.738227 4.241846 6.303190 16 H 5.643406 5.558637 4.112280 4.527532 6.484428 17 H 6.032063 5.798989 4.062626 4.861455 6.531459 18 H 5.949314 6.149376 4.376725 4.634097 7.029513 19 C 4.936906 3.645917 4.222426 5.117387 3.860539 20 H 5.148532 3.953813 3.996051 5.036323 4.310111 21 H 5.163321 4.027047 4.757706 5.409111 4.371889 22 H 5.685781 4.294471 4.987964 5.969138 4.246676 6 7 8 9 10 6 H 0.000000 7 H 3.026051 0.000000 8 H 3.602929 2.827156 0.000000 9 C 2.153360 2.929202 4.571663 0.000000 10 C 3.162847 3.836359 3.371305 3.086273 0.000000 11 O 2.859365 4.103672 5.479164 1.208321 3.267480 12 O 3.986334 3.864251 3.782592 3.320084 1.206586 13 O 3.050132 2.658095 5.036165 1.384488 4.178173 14 O 3.517075 4.998462 4.462389 3.576776 1.380804 15 C 4.347666 3.979273 6.426861 2.419923 5.187249 16 H 4.886583 4.285355 6.583806 2.781227 5.034518 17 H 4.459555 4.762365 7.042509 2.642182 5.522839 18 H 4.949161 4.138632 6.822054 3.260432 6.040155 19 C 4.607379 5.930622 5.746620 4.079852 2.406178 20 H 4.405690 5.745156 6.076253 3.484780 2.782782 21 H 5.316078 6.139900 5.880038 4.613757 2.606604 22 H 5.181057 6.848973 6.444731 4.915932 3.247852 11 12 13 14 15 11 O 0.000000 12 O 3.497898 0.000000 13 O 2.259060 4.148202 0.000000 14 O 3.336336 2.271699 4.873252 0.000000 15 C 2.677474 4.973896 1.458179 5.735297 0.000000 16 H 2.847716 4.592932 2.083937 5.612034 1.094552 17 H 2.514306 5.458623 2.106033 5.821559 1.094702 18 H 3.708300 5.797078 2.003037 6.699171 1.094968 19 C 3.462530 2.697572 5.308330 1.453770 5.835904 20 H 2.645102 2.951358 4.652593 2.070343 4.988623 21 H 4.102570 2.461129 5.701927 2.104752 6.174142 22 H 4.212173 3.708124 6.207547 2.004169 6.722573 16 17 18 19 20 16 H 0.000000 17 H 1.803076 0.000000 18 H 1.815579 1.817061 0.000000 19 C 5.517307 5.820081 6.883523 0.000000 20 H 4.675551 4.870331 6.067075 1.098263 0.000000 21 H 5.686254 6.297676 7.189483 1.094759 1.809495 22 H 6.462754 6.584716 7.786701 1.093992 1.817623 21 22 21 H 0.000000 22 H 1.816763 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2846203 0.7644065 0.5569007 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.9165257071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000421 0.000050 -0.000159 Rot= 1.000000 -0.000007 0.000037 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.159903275313 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9960 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.17D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.23D-03 Max=2.39D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.96D-04 Max=8.31D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.64D-04 Max=2.74D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=4.20D-05 Max=5.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=8.31D-06 Max=7.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.48D-06 Max=1.39D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 63 RMS=3.19D-07 Max=3.78D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 32 RMS=5.17D-08 Max=5.71D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=9.63D-09 Max=8.20D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003832737 0.002537272 0.009047297 2 6 0.030126125 -0.014300659 -0.011443447 3 6 -0.019237567 -0.000148078 -0.001004902 4 6 0.000975958 0.011284359 0.000407653 5 1 0.003964943 -0.001383035 -0.002229219 6 1 0.003208959 0.001476654 -0.000289903 7 1 0.000935935 0.001411018 -0.001867871 8 1 -0.001065438 -0.001121374 0.002500125 9 6 -0.008001617 0.000647761 0.002302971 10 6 -0.002002087 -0.001461366 0.002329584 11 8 -0.000626373 -0.000455573 -0.000069917 12 8 -0.001692842 -0.000560677 0.002374885 13 8 -0.005715581 0.001871984 -0.001750310 14 8 -0.001226508 -0.000619234 0.001270331 15 6 -0.002415933 0.001133212 -0.001280237 16 1 -0.000135178 0.000100797 -0.000082694 17 1 -0.000160555 0.000105961 -0.000099567 18 1 -0.000274675 0.000231361 -0.000143005 19 6 -0.000432928 -0.000569263 0.000048593 20 1 -0.000015331 0.000003800 -0.000025591 21 1 -0.000026405 -0.000113241 0.000004343 22 1 -0.000015639 -0.000071680 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.030126125 RMS 0.005557916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001685 at pt 19 Maximum DWI gradient std dev = 0.003137929 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.04074 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784812 2.485085 0.123495 2 6 0 -1.408045 1.285401 -0.441554 3 6 0 0.454924 0.930789 -0.759187 4 6 0 0.513896 2.090702 0.135615 5 1 0 -2.104130 1.399341 -1.281888 6 1 0 0.403212 1.095413 -1.846460 7 1 0 1.378716 2.437989 0.669158 8 1 0 -1.264385 3.408091 0.376716 9 6 0 1.318356 -0.268356 -0.457810 10 6 0 -1.632944 0.063762 0.369710 11 8 0 1.077145 -1.431315 -0.679638 12 8 0 -1.347357 -0.186891 1.514592 13 8 0 2.534048 0.115307 0.084966 14 8 0 -2.204714 -0.864566 -0.477312 15 6 0 3.451837 -0.955150 0.459351 16 1 0 3.065964 -1.447745 1.357358 17 1 0 3.559034 -1.669922 -0.362758 18 1 0 4.380722 -0.410025 0.656777 19 6 0 -2.221373 -2.238796 -0.003637 20 1 0 -1.206225 -2.642076 -0.117971 21 1 0 -2.549291 -2.281893 1.039968 22 1 0 -2.932714 -2.720842 -0.680714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465244 0.000000 3 C 2.175295 1.922835 0.000000 4 C 1.357323 2.162288 1.466133 0.000000 5 H 2.212361 1.097123 2.653586 3.056363 0.000000 6 H 2.687622 2.300111 1.100880 2.220691 2.588026 7 H 2.231775 3.213748 2.272710 1.073867 4.124995 8 H 1.070538 2.279477 3.222317 2.226191 2.737009 9 C 3.513213 3.138102 1.508075 2.562121 3.895348 10 C 2.577354 1.483620 2.526922 2.961791 2.175676 11 O 4.410226 3.689633 2.443976 3.658755 4.300678 12 O 3.064484 2.449047 3.109260 3.248580 3.302899 13 O 4.078255 4.145653 2.387542 2.825910 5.002972 14 O 3.687445 2.293102 3.221246 4.062035 2.404733 15 C 5.467834 5.426799 3.744741 4.244234 6.280471 16 H 5.640748 5.542826 4.117610 4.530598 6.465400 17 H 6.030715 5.780312 4.068949 4.864518 6.506658 18 H 5.945485 6.131119 4.383448 4.634392 7.006107 19 C 4.939122 3.643245 4.216597 5.123050 3.857942 20 H 5.150113 3.945948 3.991984 5.042054 4.300464 21 H 5.165015 4.027770 4.752219 5.414845 4.375005 22 H 5.688753 4.293227 4.981633 5.974653 4.245454 6 7 8 9 10 6 H 0.000000 7 H 3.013710 0.000000 8 H 3.615504 2.830653 0.000000 9 C 2.150745 2.932235 4.569819 0.000000 10 C 3.181453 3.846650 3.364583 3.083061 0.000000 11 O 2.863567 4.108736 5.478913 1.208248 3.268175 12 O 4.000683 3.877657 3.771676 3.317082 1.206292 13 O 3.038334 2.659121 5.035438 1.385536 4.177027 14 O 3.537989 5.006219 4.457486 3.573215 1.380638 15 C 4.337705 3.981865 6.425531 2.421696 5.186638 16 H 4.880814 4.291778 6.579720 2.782072 5.033869 17 H 4.450580 4.763777 7.042613 2.644628 5.522572 18 H 4.934888 4.138040 6.820826 3.261971 6.039127 19 C 4.626164 5.940170 5.740020 4.076591 2.405704 20 H 4.421174 5.754003 6.070635 3.481888 2.782352 21 H 5.334317 6.151749 5.870843 4.610462 2.605961 22 H 5.201075 6.857414 6.439356 4.912838 3.247586 11 12 13 14 15 11 O 0.000000 12 O 3.498777 0.000000 13 O 2.258146 4.147343 0.000000 14 O 3.336575 2.272000 4.871567 0.000000 15 C 2.676413 4.973531 1.458897 5.734292 0.000000 16 H 2.846932 4.592589 2.084478 5.611252 1.094515 17 H 2.513387 5.458616 2.106679 5.820868 1.094648 18 H 3.707109 5.796250 2.003284 6.697815 1.094973 19 C 3.462546 2.698006 5.306947 1.453669 5.835016 20 H 2.644842 2.951798 4.651235 2.070180 4.987640 21 H 4.102629 2.461492 5.700783 2.104681 6.173402 22 H 4.212108 3.708589 6.206086 2.004275 6.721600 16 17 18 19 20 16 H 0.000000 17 H 1.803130 0.000000 18 H 1.815562 1.817131 0.000000 19 C 5.516702 5.819423 6.882457 0.000000 20 H 4.674893 4.869568 6.065992 1.098286 0.000000 21 H 5.685739 6.297124 7.188588 1.094760 1.809525 22 H 6.462094 6.583944 7.785570 1.093987 1.817594 21 22 21 H 0.000000 22 H 1.816710 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2837316 0.7654754 0.5574721 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.9884551874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000407 0.000041 -0.000149 Rot= 1.000000 -0.000007 0.000036 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.162554021400 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9959 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.22D-03 Max=2.07D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.84D-04 Max=8.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.56D-04 Max=2.30D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.98D-05 Max=5.43D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.88D-06 Max=6.83D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.40D-06 Max=1.23D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 62 RMS=2.96D-07 Max=3.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 30 RMS=4.63D-08 Max=5.13D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=8.54D-09 Max=7.97D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003695407 0.002337146 0.009694749 2 6 0.033379455 -0.015530035 -0.012206742 3 6 -0.020286588 0.000295142 -0.000907886 4 6 0.001520180 0.012055472 0.000247630 5 1 0.004271346 -0.001490569 -0.002314653 6 1 0.003327123 0.001496364 -0.000201786 7 1 0.001004394 0.001508379 -0.002000883 8 1 -0.001179771 -0.001261591 0.002633182 9 6 -0.008853931 0.000813490 0.002499211 10 6 -0.001965437 -0.001708488 0.002323726 11 8 -0.000832084 -0.000367927 -0.000058401 12 8 -0.002065623 -0.000527211 0.002586166 13 8 -0.006506211 0.002107384 -0.001949797 14 8 -0.001433588 -0.000697942 0.001454702 15 6 -0.002805743 0.001344169 -0.001467173 16 1 -0.000156804 0.000115735 -0.000096233 17 1 -0.000190380 0.000126290 -0.000116274 18 1 -0.000314496 0.000262089 -0.000164305 19 6 -0.000535247 -0.000667572 0.000068565 20 1 -0.000019674 0.000006131 -0.000030279 21 1 -0.000032726 -0.000133099 0.000005777 22 1 -0.000019603 -0.000083356 0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.033379455 RMS 0.006044913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001631 at pt 19 Maximum DWI gradient std dev = 0.002588941 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.21419 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783093 2.486100 0.128155 2 6 0 -1.391761 1.277878 -0.447400 3 6 0 0.445276 0.931026 -0.759550 4 6 0 0.514711 2.096503 0.135692 5 1 0 -2.079702 1.390800 -1.295012 6 1 0 0.421908 1.103818 -1.847858 7 1 0 1.384553 2.446656 0.657777 8 1 0 -1.271322 3.400844 0.391689 9 6 0 1.314041 -0.267941 -0.456598 10 6 0 -1.633831 0.062902 0.370790 11 8 0 1.076811 -1.431423 -0.679655 12 8 0 -1.348152 -0.187066 1.515528 13 8 0 2.531630 0.116087 0.084250 14 8 0 -2.205254 -0.864825 -0.476771 15 6 0 3.450432 -0.954470 0.458621 16 1 0 3.065028 -1.447059 1.356785 17 1 0 3.557887 -1.669160 -0.363454 18 1 0 4.378863 -0.408480 0.655803 19 6 0 -2.221649 -2.239132 -0.003599 20 1 0 -1.206349 -2.642036 -0.118152 21 1 0 -2.549493 -2.282688 1.040007 22 1 0 -2.932838 -2.721336 -0.680713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470218 0.000000 3 C 2.171444 1.895376 0.000000 4 C 1.355041 2.155174 1.471264 0.000000 5 H 2.215013 1.097479 2.621760 3.045637 0.000000 6 H 2.695803 2.298037 1.102187 2.220023 2.577993 7 H 2.231758 3.208641 2.277761 1.073222 4.114521 8 H 1.069848 2.285949 3.220569 2.226377 2.745672 9 C 3.510648 3.116249 1.511309 2.565215 3.869348 10 C 2.579635 1.484655 2.520714 2.967665 2.176468 11 O 4.411211 3.672615 2.446709 3.664288 4.278689 12 O 3.064297 2.449704 3.105237 3.254058 3.305142 13 O 4.075080 4.126185 2.393532 2.827129 4.979120 14 O 3.690146 2.292118 3.214087 4.067281 2.402732 15 C 5.465296 5.408426 3.750999 4.246313 6.257627 16 H 5.638023 5.526602 4.122774 4.533433 6.446217 17 H 6.029260 5.761171 4.075071 4.867267 6.481787 18 H 5.941615 6.112360 4.389829 4.634341 6.982560 19 C 4.941115 3.640746 4.211158 5.128820 3.855425 20 H 5.151465 3.938084 3.988236 5.047795 4.290864 21 H 5.166525 4.028691 4.747105 5.420742 4.378074 22 H 5.691491 4.292210 4.975703 5.980274 4.244393 6 7 8 9 10 6 H 0.000000 7 H 3.001351 0.000000 8 H 3.627523 2.834599 0.000000 9 C 2.147843 2.935275 4.567678 0.000000 10 C 3.198745 3.856850 3.357634 3.079608 0.000000 11 O 2.867237 4.113749 5.478350 1.208190 3.268643 12 O 4.013958 3.891003 3.760587 3.314075 1.206036 13 O 3.026480 2.660126 5.034540 1.386548 4.175644 14 O 3.557725 5.013962 4.452233 3.569610 1.380420 15 C 4.327627 3.984366 6.424033 2.423450 5.185797 16 H 4.874710 4.298095 6.575524 2.782918 5.033036 17 H 4.441535 4.765106 7.042475 2.647061 5.522055 18 H 4.920656 4.137353 6.819479 3.263482 6.037874 19 C 4.643813 5.949682 5.733123 4.073316 2.405214 20 H 4.435598 5.762779 6.064698 3.478971 2.781815 21 H 5.351393 6.163564 5.861448 4.607161 2.605394 22 H 5.219995 6.865826 6.433644 4.909721 3.247316 11 12 13 14 15 11 O 0.000000 12 O 3.499671 0.000000 13 O 2.257174 4.146464 0.000000 14 O 3.336787 2.272276 4.869805 0.000000 15 C 2.675300 4.973164 1.459603 5.733217 0.000000 16 H 2.846110 4.592269 2.085014 5.610419 1.094477 17 H 2.512417 5.458607 2.107309 5.820102 1.094594 18 H 3.705861 5.795416 2.003525 6.696385 1.094975 19 C 3.462554 2.698466 5.305509 1.453575 5.834081 20 H 2.644558 2.952270 4.649805 2.070000 4.986597 21 H 4.102679 2.461904 5.699597 2.104627 6.172623 22 H 4.212026 3.709074 6.204558 2.004397 6.720567 16 17 18 19 20 16 H 0.000000 17 H 1.803181 0.000000 18 H 1.815540 1.817196 0.000000 19 C 5.516065 5.818711 6.881341 0.000000 20 H 4.674192 4.868737 6.064847 1.098312 0.000000 21 H 5.685198 6.296524 7.187655 1.094757 1.809558 22 H 6.461391 6.583102 7.784378 1.093980 1.817561 21 22 21 H 0.000000 22 H 1.816656 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2829276 0.7665654 0.5580616 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.0674697027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000391 0.000031 -0.000140 Rot= 1.000000 -0.000007 0.000034 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165379560991 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9958 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.04D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.73D-04 Max=7.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.47D-04 Max=1.78D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.76D-05 Max=5.17D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.46D-06 Max=6.22D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.31D-06 Max=1.06D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 61 RMS=2.73D-07 Max=2.94D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 28 RMS=4.11D-08 Max=4.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=7.43D-09 Max=7.53D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003473667 0.001977106 0.010112819 2 6 0.035904991 -0.016431373 -0.012650575 3 6 -0.020644633 0.000780322 -0.000769032 4 6 0.002069710 0.012578689 0.000059420 5 1 0.004466183 -0.001562344 -0.002331590 6 1 0.003336378 0.001466809 -0.000102475 7 1 0.001047715 0.001572801 -0.002085100 8 1 -0.001271915 -0.001387490 0.002696902 9 6 -0.009528674 0.000976929 0.002645163 10 6 -0.001790454 -0.001939750 0.002217212 11 8 -0.001072607 -0.000243395 -0.000040915 12 8 -0.002454835 -0.000463181 0.002746214 13 8 -0.007228611 0.002318647 -0.002112343 14 8 -0.001638273 -0.000769142 0.001619506 15 6 -0.003185403 0.001559400 -0.001644208 16 1 -0.000178110 0.000130046 -0.000109506 17 1 -0.000220760 0.000147080 -0.000132824 18 1 -0.000351789 0.000290094 -0.000184507 19 6 -0.000643856 -0.000763433 0.000092423 20 1 -0.000024797 0.000008253 -0.000034570 21 1 -0.000039633 -0.000152021 0.000007494 22 1 -0.000024293 -0.000094048 0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.035904991 RMS 0.006393099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001560 at pt 29 Maximum DWI gradient std dev = 0.002207086 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.38765 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781555 2.486882 0.132778 2 6 0 -1.375123 1.270305 -0.453157 3 6 0 0.435981 0.931478 -0.759835 4 6 0 0.515744 2.102268 0.135677 5 1 0 -2.055428 1.382286 -1.307550 6 1 0 0.439703 1.111628 -1.848603 7 1 0 1.390334 2.455262 0.646491 8 1 0 -1.278430 3.393227 0.406272 9 6 0 1.309627 -0.267470 -0.455377 10 6 0 -1.634577 0.061973 0.371761 11 8 0 1.076402 -1.431480 -0.679666 12 8 0 -1.349050 -0.187208 1.516475 13 8 0 2.529071 0.116904 0.083514 14 8 0 -2.205842 -0.865096 -0.476199 15 6 0 3.448911 -0.953718 0.457841 16 1 0 3.064014 -1.446324 1.356164 17 1 0 3.556620 -1.668315 -0.364212 18 1 0 4.376881 -0.406850 0.654761 19 6 0 -2.221964 -2.239497 -0.003552 20 1 0 -1.206497 -2.641988 -0.118348 21 1 0 -2.549726 -2.283552 1.040054 22 1 0 -2.932983 -2.721866 -0.680712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475026 0.000000 3 C 2.167587 1.867874 0.000000 4 C 1.353116 2.148084 1.476161 0.000000 5 H 2.217528 1.097881 2.590432 3.035161 0.000000 6 H 2.703454 2.294786 1.103578 2.219125 2.567425 7 H 2.232040 3.203296 2.282643 1.072588 4.104002 8 H 1.069179 2.292328 3.218574 2.226849 2.754051 9 C 3.507909 3.093968 1.514407 2.568122 3.843369 10 C 2.581655 1.485891 2.514709 2.973620 2.177252 11 O 4.411988 3.655260 2.449518 3.669672 4.256745 12 O 3.063891 2.450403 3.101513 3.259718 3.307174 13 O 4.071790 4.106225 2.399124 2.828052 4.955188 14 O 3.692588 2.291411 3.207392 4.072674 2.400936 15 C 5.462622 5.389573 3.756920 4.248095 6.234683 16 H 5.635174 5.509959 4.127705 4.536053 6.426904 17 H 6.027638 5.741557 4.080910 4.869713 6.456867 18 H 5.937644 6.093101 4.395782 4.633951 6.958899 19 C 4.942877 3.638406 4.206153 5.134720 3.852980 20 H 5.152568 3.930212 3.984834 5.053574 4.281316 21 H 5.167845 4.029798 4.742412 5.426824 4.381089 22 H 5.693986 4.291403 4.970222 5.986023 4.243477 6 7 8 9 10 6 H 0.000000 7 H 2.989072 0.000000 8 H 3.638975 2.838976 0.000000 9 C 2.144704 2.938350 4.565214 0.000000 10 C 3.214721 3.866962 3.350415 3.075878 0.000000 11 O 2.870401 4.118739 5.477435 1.208147 3.268840 12 O 4.026210 3.904325 3.749274 3.311073 1.205814 13 O 3.014633 2.661125 5.033441 1.387513 4.173976 14 O 3.576289 5.021723 4.446590 3.565966 1.380159 15 C 4.317485 3.986788 6.422332 2.425169 5.184679 16 H 4.868332 4.304326 6.571177 2.783748 5.031975 17 H 4.432456 4.766362 7.042056 2.649463 5.521239 18 H 4.906524 4.136571 6.817982 3.264948 6.036349 19 C 4.660336 5.959197 5.725888 4.070033 2.404714 20 H 4.448977 5.771523 6.058401 3.476033 2.781163 21 H 5.367334 6.175381 5.851811 4.603858 2.604919 22 H 5.237811 6.874242 6.427554 4.906585 3.247048 11 12 13 14 15 11 O 0.000000 12 O 3.500581 0.000000 13 O 2.256144 4.145563 0.000000 14 O 3.336963 2.272526 4.867958 0.000000 15 C 2.674131 4.972794 1.460294 5.732061 0.000000 16 H 2.845245 4.591972 2.085542 5.609525 1.094436 17 H 2.511390 5.458595 2.107918 5.819250 1.094542 18 H 3.704554 5.794573 2.003757 6.694872 1.094975 19 C 3.462549 2.698954 5.304012 1.453490 5.833090 20 H 2.644246 2.952781 4.648302 2.069805 4.985487 21 H 4.102715 2.462368 5.698363 2.104589 6.171797 22 H 4.211920 3.709578 6.202959 2.004534 6.719466 16 17 18 19 20 16 H 0.000000 17 H 1.803228 0.000000 18 H 1.815514 1.817258 0.000000 19 C 5.515389 5.817934 6.880169 0.000000 20 H 4.673443 4.867830 6.063633 1.098340 0.000000 21 H 5.684625 6.295867 7.186679 1.094752 1.809596 22 H 6.460638 6.582180 7.783116 1.093972 1.817522 21 22 21 H 0.000000 22 H 1.816601 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2822129 0.7676783 0.5586709 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.1538668362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000374 0.000022 -0.000132 Rot= 1.000000 -0.000006 0.000033 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168316769198 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9958 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.57D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.21D-03 Max=2.06D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.62D-04 Max=7.37D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.38D-04 Max=1.56D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.53D-05 Max=4.89D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=7.05D-06 Max=6.03D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.23D-06 Max=8.93D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-07 Max=2.53D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 27 RMS=3.67D-08 Max=3.78D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=6.51D-09 Max=6.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003214726 0.001480438 0.010325814 2 6 0.037666908 -0.017027495 -0.012797125 3 6 -0.020338841 0.001269690 -0.000609430 4 6 0.002595407 0.012897067 -0.000142995 5 1 0.004555727 -0.001601529 -0.002291367 6 1 0.003256735 0.001399609 -0.000004880 7 1 0.001068363 0.001610840 -0.002125717 8 1 -0.001341912 -0.001498987 0.002701966 9 6 -0.010021413 0.001128975 0.002744927 10 6 -0.001486360 -0.002153403 0.002026633 11 8 -0.001347780 -0.000090414 -0.000018023 12 8 -0.002853792 -0.000373027 0.002858368 13 8 -0.007876341 0.002506638 -0.002235304 14 8 -0.001838104 -0.000833556 0.001761313 15 6 -0.003551756 0.001776948 -0.001810421 16 1 -0.000198981 0.000143667 -0.000122401 17 1 -0.000251408 0.000168119 -0.000149098 18 1 -0.000386262 0.000315244 -0.000203457 19 6 -0.000757222 -0.000855636 0.000119755 20 1 -0.000030765 0.000009805 -0.000038288 21 1 -0.000047133 -0.000169521 0.000009463 22 1 -0.000029796 -0.000103475 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.037666908 RMS 0.006606911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001490 at pt 29 Maximum DWI gradient std dev = 0.001916248 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.56110 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780166 2.487405 0.137373 2 6 0 -1.358165 1.262666 -0.458817 3 6 0 0.427123 0.932139 -0.760045 4 6 0 0.516988 2.108031 0.135569 5 1 0 -2.031356 1.373791 -1.319513 6 1 0 0.456583 1.118861 -1.848789 7 1 0 1.396064 2.463862 0.635289 8 1 0 -1.285724 3.385188 0.420494 9 6 0 1.305111 -0.266943 -0.454143 10 6 0 -1.635149 0.060970 0.372614 11 8 0 1.075903 -1.431482 -0.679667 12 8 0 -1.350066 -0.187314 1.517436 13 8 0 2.526356 0.117766 0.082756 14 8 0 -2.206486 -0.865383 -0.475594 15 6 0 3.447259 -0.952882 0.457004 16 1 0 3.062910 -1.445532 1.355486 17 1 0 3.555212 -1.667373 -0.365042 18 1 0 4.374760 -0.405125 0.653640 19 6 0 -2.222325 -2.239896 -0.003492 20 1 0 -1.206677 -2.641935 -0.118558 21 1 0 -2.549997 -2.284488 1.040111 22 1 0 -2.933158 -2.722433 -0.680712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479699 0.000000 3 C 2.163737 1.840446 0.000000 4 C 1.351494 2.141059 1.480852 0.000000 5 H 2.219938 1.098332 2.559723 3.024968 0.000000 6 H 2.710590 2.290418 1.105032 2.218058 2.556358 7 H 2.232589 3.197767 2.287352 1.071965 4.093496 8 H 1.068532 2.298594 3.216360 2.227573 2.762120 9 C 3.504954 3.071281 1.517312 2.570876 3.817445 10 C 2.583392 1.487303 2.508948 2.979655 2.178021 11 O 4.412507 3.637568 2.452362 3.674936 4.234858 12 O 3.063247 2.451139 3.098145 3.265587 3.309001 13 O 4.068324 4.085780 2.404224 2.828693 4.931196 14 O 3.694767 2.290965 3.201233 4.078237 2.399328 15 C 5.459749 5.370240 3.762410 4.249588 6.211654 16 H 5.632142 5.492899 4.132331 4.538472 6.407476 17 H 6.025786 5.721468 4.086371 4.871868 6.431908 18 H 5.933509 6.073345 4.401206 4.633223 6.935143 19 C 4.944394 3.636212 4.201637 5.140782 3.850600 20 H 5.153401 3.922325 3.981810 5.059425 4.271820 21 H 5.168964 4.031073 4.738195 5.433122 4.384042 22 H 5.696230 4.290787 4.965247 5.991928 4.242684 6 7 8 9 10 6 H 0.000000 7 H 2.976960 0.000000 8 H 3.649865 2.843759 0.000000 9 C 2.141376 2.941501 4.562398 0.000000 10 C 3.229414 3.877001 3.342875 3.071838 0.000000 11 O 2.873092 4.123750 5.476126 1.208118 3.268718 12 O 4.037518 3.917671 3.737673 3.308086 1.205626 13 O 3.002835 2.662146 5.032104 1.388416 4.171974 14 O 3.593721 5.029542 4.440510 3.562289 1.379860 15 C 4.307313 3.989151 6.420383 2.426829 5.183232 16 H 4.861731 4.310501 6.566634 2.784544 5.030641 17 H 4.423359 4.767566 7.041314 2.651810 5.520069 18 H 4.892525 4.135705 6.816297 3.266347 6.034503 19 C 4.675781 5.968762 5.718265 4.066748 2.404208 20 H 4.461359 5.780286 6.051697 3.473080 2.780384 21 H 5.382198 6.187253 5.841878 4.600558 2.604548 22 H 5.254550 6.882708 6.421038 4.903436 3.246792 11 12 13 14 15 11 O 0.000000 12 O 3.501506 0.000000 13 O 2.255054 4.144639 0.000000 14 O 3.337093 2.272751 4.866017 0.000000 15 C 2.672902 4.972418 1.460962 5.730813 0.000000 16 H 2.844334 4.591699 2.086057 5.608561 1.094394 17 H 2.510300 5.458576 2.108504 5.818296 1.094490 18 H 3.703184 5.793722 2.003977 6.693265 1.094972 19 C 3.462522 2.699472 5.302450 1.453415 5.832036 20 H 2.643901 2.953337 4.646721 2.069596 4.984304 21 H 4.102732 2.462886 5.697079 2.104571 6.170920 22 H 4.211784 3.710102 6.201282 2.004684 6.718290 16 17 18 19 20 16 H 0.000000 17 H 1.803272 0.000000 18 H 1.815485 1.817317 0.000000 19 C 5.514666 5.817082 6.878934 0.000000 20 H 4.672639 4.866839 6.062347 1.098370 0.000000 21 H 5.684015 6.295146 7.185654 1.094744 1.809638 22 H 6.459830 6.581166 7.781778 1.093962 1.817480 21 22 21 H 0.000000 22 H 1.816546 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2815915 0.7688159 0.5593018 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2478356709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000355 0.000013 -0.000125 Rot= 1.000000 -0.000006 0.000031 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.171306200179 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9957 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.20D-03 Max=2.10D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.52D-04 Max=7.01D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.29D-04 Max=1.51D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.32D-05 Max=4.60D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.66D-06 Max=5.82D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.15D-06 Max=7.32D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 58 RMS=2.31D-07 Max=2.16D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 25 RMS=3.37D-08 Max=3.12D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.90D-09 Max=5.86D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002951622 0.000870474 0.010357199 2 6 0.038638570 -0.017336042 -0.012667877 3 6 -0.019401011 0.001733613 -0.000449728 4 6 0.003078146 0.013044992 -0.000350339 5 1 0.004547879 -0.001611506 -0.002204781 6 1 0.003109208 0.001305649 0.000081448 7 1 0.001068636 0.001628722 -0.002127945 8 1 -0.001389676 -0.001595905 0.002658518 9 6 -0.010328954 0.001261150 0.002801562 10 6 -0.001067313 -0.002349677 0.001768921 11 8 -0.001656817 0.000081969 0.000010042 12 8 -0.003255074 -0.000261341 0.002926401 13 8 -0.008442333 0.002671929 -0.002315949 14 8 -0.002030092 -0.000892429 0.001877440 15 6 -0.003901070 0.001994640 -0.001964602 16 1 -0.000219237 0.000156499 -0.000134785 17 1 -0.000282013 0.000189182 -0.000164956 18 1 -0.000417557 0.000337328 -0.000220969 19 6 -0.000873869 -0.000943101 0.000149969 20 1 -0.000037634 0.000010419 -0.000041279 21 1 -0.000055227 -0.000185142 0.000011641 22 1 -0.000036183 -0.000111422 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.038638570 RMS 0.006691162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001430 at pt 29 Maximum DWI gradient std dev = 0.001701524 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.73455 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778894 2.487635 0.141949 2 6 0 -1.340932 1.254944 -0.464369 3 6 0 0.418803 0.932999 -0.760191 4 6 0 0.518439 2.113832 0.135368 5 1 0 -2.007528 1.365304 -1.330918 6 1 0 0.472571 1.125548 -1.848514 7 1 0 1.401748 2.472523 0.624150 8 1 0 -1.293221 3.376665 0.434395 9 6 0 1.300495 -0.266362 -0.452892 10 6 0 -1.635514 0.059883 0.373341 11 8 0 1.075296 -1.431425 -0.679658 12 8 0 -1.351216 -0.187380 1.518414 13 8 0 2.523463 0.118680 0.081977 14 8 0 -2.207192 -0.865690 -0.474953 15 6 0 3.445453 -0.951949 0.456100 16 1 0 3.061699 -1.444674 1.354743 17 1 0 3.553642 -1.666318 -0.365955 18 1 0 4.372480 -0.403289 0.652430 19 6 0 -2.222739 -2.240333 -0.003418 20 1 0 -1.206896 -2.641882 -0.118782 21 1 0 -2.550312 -2.285502 1.040180 22 1 0 -2.933369 -2.723038 -0.680713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484263 0.000000 3 C 2.159913 1.813236 0.000000 4 C 1.350128 2.134159 1.485368 0.000000 5 H 2.222275 1.098834 2.529763 3.015095 0.000000 6 H 2.717239 2.285036 1.106532 2.216889 2.544854 7 H 2.233371 3.192126 2.291880 1.071356 4.083062 8 H 1.067910 2.304724 3.213964 2.228515 2.769862 9 C 3.501742 3.048219 1.519961 2.573517 3.791607 10 C 2.584825 1.488862 2.503487 2.985775 2.178765 11 O 4.412719 3.619541 2.455192 3.680109 4.213031 12 O 3.062338 2.451905 3.095200 3.271698 3.310630 13 O 4.064616 4.064866 2.408725 2.829064 4.907161 14 O 3.696673 2.290766 3.195699 4.084006 2.397890 15 C 5.456605 5.350432 3.767361 4.250799 6.188546 16 H 5.628861 5.475423 4.136566 4.540706 6.387943 17 H 6.023634 5.700904 4.091344 4.873738 6.406911 18 H 5.929139 6.053103 4.405988 4.632158 6.911302 19 C 4.945654 3.634146 4.197676 5.147045 3.848271 20 H 5.153941 3.914415 3.979206 5.065391 4.262373 21 H 5.169871 4.032496 4.734525 5.439674 4.386924 22 H 5.698214 4.290338 4.960845 5.998023 4.241991 6 7 8 9 10 6 H 0.000000 7 H 2.965093 0.000000 8 H 3.660221 2.848919 0.000000 9 C 2.137904 2.944786 4.559198 0.000000 10 C 3.242885 3.886992 3.334956 3.067450 0.000000 11 O 2.875345 4.128837 5.474369 1.208101 3.268225 12 O 4.047985 3.931108 3.725705 3.305127 1.205469 13 O 2.991110 2.663226 5.030481 1.389242 4.169585 14 O 3.610100 5.037474 4.433941 3.558588 1.379530 15 C 4.297123 3.991489 6.418131 2.428403 5.181398 16 H 4.854944 4.316669 6.561835 2.785283 5.028981 17 H 4.414238 4.768749 7.040194 2.654074 5.518485 18 H 4.878663 4.134773 6.814379 3.267657 6.032281 19 C 4.690227 5.978442 5.710197 4.063467 2.403700 20 H 4.472819 5.789138 6.044531 3.470120 2.779466 21 H 5.396075 6.199247 5.831585 4.597271 2.604296 22 H 5.270275 6.891282 6.414041 4.900282 3.246553 11 12 13 14 15 11 O 0.000000 12 O 3.502446 0.000000 13 O 2.253908 4.143690 0.000000 14 O 3.337167 2.272952 4.863975 0.000000 15 C 2.671608 4.972034 1.461602 5.729459 0.000000 16 H 2.843372 4.591448 2.086554 5.607515 1.094352 17 H 2.509141 5.458548 2.109060 5.817224 1.094441 18 H 3.701749 5.792862 2.004179 6.691554 1.094966 19 C 3.462465 2.700026 5.300818 1.453351 5.830908 20 H 2.643518 2.953949 4.645061 2.069374 4.983043 21 H 4.102721 2.463463 5.695738 2.104572 6.169985 22 H 4.211610 3.710650 6.199522 2.004847 6.717028 16 17 18 19 20 16 H 0.000000 17 H 1.803313 0.000000 18 H 1.815454 1.817373 0.000000 19 C 5.513888 5.816142 6.877629 0.000000 20 H 4.671776 4.865752 6.060982 1.098402 0.000000 21 H 5.683362 6.294351 7.184575 1.094733 1.809686 22 H 6.458957 6.580049 7.780355 1.093950 1.817432 21 22 21 H 0.000000 22 H 1.816492 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2810674 0.7699791 0.5599560 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3494725227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000335 0.000005 -0.000120 Rot= 1.000000 -0.000006 0.000029 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.174292034783 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9956 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=2.00D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.43D-04 Max=6.63D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.22D-04 Max=1.44D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.11D-05 Max=4.31D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.30D-06 Max=5.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.08D-06 Max=6.47D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.13D-07 Max=1.84D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 23 RMS=3.10D-08 Max=2.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=5.30D-09 Max=4.72D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002705293 0.000169502 0.010228350 2 6 0.038801786 -0.017368520 -0.012283154 3 6 -0.017866826 0.002151304 -0.000308987 4 6 0.003506289 0.013047246 -0.000557804 5 1 0.004451320 -0.001595532 -0.002081587 6 1 0.002914063 0.001194679 0.000150125 7 1 0.001050490 0.001631983 -0.002096618 8 1 -0.001414867 -0.001677760 0.002575707 9 6 -0.010448222 0.001365934 0.002816744 10 6 -0.000551157 -0.002530204 0.001460677 11 8 -0.001998414 0.000264291 0.000043458 12 8 -0.003650585 -0.000132817 0.002954231 13 8 -0.008918269 0.002814451 -0.002351215 14 8 -0.002210764 -0.000947594 0.001965833 15 6 -0.004228799 0.002209996 -0.002105072 16 1 -0.000238616 0.000168399 -0.000146527 17 1 -0.000312218 0.000210030 -0.000180235 18 1 -0.000445213 0.000356029 -0.000236806 19 6 -0.000992396 -0.001024930 0.000182361 20 1 -0.000045457 0.000009722 -0.000043406 21 1 -0.000063918 -0.000198467 0.000013972 22 1 -0.000043518 -0.000117742 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.038801786 RMS 0.006651140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001379 at pt 29 Maximum DWI gradient std dev = 0.001555571 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 1.90800 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777706 2.487535 0.146521 2 6 0 -1.323478 1.247122 -0.469800 3 6 0 0.411144 0.934055 -0.760285 4 6 0 0.520101 2.119712 0.135068 5 1 0 -1.983982 1.356805 -1.341783 6 1 0 0.487723 1.131728 -1.847874 7 1 0 1.407396 2.481337 0.613047 8 1 0 -1.300937 3.367582 0.448026 9 6 0 1.295780 -0.265731 -0.451621 10 6 0 -1.635634 0.058696 0.373933 11 8 0 1.074555 -1.431304 -0.679637 12 8 0 -1.352521 -0.187402 1.519414 13 8 0 2.520370 0.119656 0.081181 14 8 0 -2.207971 -0.866021 -0.474275 15 6 0 3.443471 -0.950902 0.455119 16 1 0 3.060364 -1.443738 1.353925 17 1 0 3.551881 -1.665133 -0.366966 18 1 0 4.370019 -0.401329 0.651117 19 6 0 -2.223215 -2.240814 -0.003328 20 1 0 -1.207165 -2.641836 -0.119019 21 1 0 -2.550681 -2.286600 1.040263 22 1 0 -2.933626 -2.723685 -0.680714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488738 0.000000 3 C 2.156145 1.786423 0.000000 4 C 1.348973 2.127455 1.489736 0.000000 5 H 2.224567 1.099386 2.500697 3.005586 0.000000 6 H 2.723442 2.278784 1.108056 2.215677 2.533005 7 H 2.234358 3.186458 2.296224 1.070761 4.072760 8 H 1.067314 2.310684 3.211431 2.229642 2.777263 9 C 3.498227 3.024826 1.522282 2.576086 3.765880 10 C 2.585926 1.490532 2.498400 2.991996 2.179477 11 O 4.412562 3.601189 2.457955 3.685224 4.191257 12 O 3.061133 2.452688 3.092767 3.278094 3.312064 13 O 4.060594 4.043505 2.412498 2.829170 4.883088 14 O 3.698294 2.290791 3.190899 4.090022 2.396601 15 C 5.453111 5.330159 3.771641 4.251728 6.165356 16 H 5.625256 5.457543 4.140308 4.542766 6.368305 17 H 6.021100 5.679871 4.095694 4.875323 6.381862 18 H 5.924460 6.032392 4.409988 4.630747 6.887380 19 C 4.946638 3.632192 4.194355 5.153554 3.845980 20 H 5.154162 3.906478 3.977077 5.071523 4.252967 21 H 5.170549 4.034044 4.731490 5.446527 4.389726 22 H 5.699922 4.290031 4.957103 6.004350 4.241372 6 7 8 9 10 6 H 0.000000 7 H 2.953537 0.000000 8 H 3.670083 2.854423 0.000000 9 C 2.134331 2.948281 4.555575 0.000000 10 C 3.255223 3.896973 3.326596 3.062676 0.000000 11 O 2.877200 4.134075 5.472101 1.208095 3.267298 12 O 4.057737 3.944719 3.713279 3.302213 1.205340 13 O 2.979462 2.664420 5.028517 1.389971 4.166748 14 O 3.625540 5.045587 4.426821 3.554875 1.379177 15 C 4.286907 3.993847 6.415510 2.429858 5.179111 16 H 4.847991 4.322895 6.556706 2.785938 5.026936 17 H 4.405063 4.769954 7.038627 2.656216 5.516415 18 H 4.864919 4.133805 6.812171 3.268846 6.029620 19 C 4.703783 5.988319 5.701615 4.060203 2.403190 20 H 4.483455 5.798168 6.036840 3.467165 2.778392 21 H 5.409085 6.211450 5.820857 4.594006 2.604173 22 H 5.285083 6.900039 6.406501 4.897132 3.246337 11 12 13 14 15 11 O 0.000000 12 O 3.503400 0.000000 13 O 2.252710 4.142715 0.000000 14 O 3.337168 2.273129 4.861821 0.000000 15 C 2.670248 4.971639 1.462204 5.727982 0.000000 16 H 2.842353 4.591221 2.087025 5.606373 1.094309 17 H 2.507905 5.458505 2.109578 5.816012 1.094395 18 H 3.700249 5.791991 2.004358 6.689723 1.094959 19 C 3.462366 2.700621 5.299109 1.453299 5.829698 20 H 2.643090 2.954630 4.643321 2.069139 4.981697 21 H 4.102672 2.464103 5.694336 2.104595 6.168982 22 H 4.211384 3.711224 6.197672 2.005020 6.715671 16 17 18 19 20 16 H 0.000000 17 H 1.803350 0.000000 18 H 1.815421 1.817427 0.000000 19 C 5.513045 5.815099 6.876244 0.000000 20 H 4.670846 4.864560 6.059534 1.098435 0.000000 21 H 5.682660 6.293471 7.183437 1.094720 1.809741 22 H 6.458013 6.578812 7.778839 1.093938 1.817379 21 22 21 H 0.000000 22 H 1.816439 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2806451 0.7711689 0.5606351 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4587826625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000313 -0.000003 -0.000116 Rot= 1.000000 -0.000005 0.000027 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177222161255 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.36D-04 Max=6.24D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.15D-04 Max=1.32D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.91D-05 Max=4.00D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.96D-06 Max=5.35D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.02D-06 Max=6.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 54 RMS=1.99D-07 Max=1.57D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 21 RMS=2.86D-08 Max=2.17D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.73D-09 Max=3.58D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002487324 -0.000601004 0.009958427 2 6 0.038149933 -0.017131548 -0.011663187 3 6 -0.015779968 0.002510911 -0.000203959 4 6 0.003873049 0.012919721 -0.000764209 5 1 0.004275118 -0.001556537 -0.001930329 6 1 0.002689807 0.001075113 0.000197542 7 1 0.001015467 0.001625295 -0.002036047 8 1 -0.001416807 -0.001743649 0.002461576 9 6 -0.010375742 0.001436750 0.002790597 10 6 0.000041059 -0.002697314 0.001118052 11 8 -0.002370723 0.000446945 0.000082850 12 8 -0.004031452 0.000007616 0.002945727 13 8 -0.009293949 0.002933311 -0.002337519 14 8 -0.002376074 -0.001001514 0.002024929 15 6 -0.004529188 0.002420032 -0.002229555 16 1 -0.000256770 0.000179162 -0.000157444 17 1 -0.000341585 0.000230387 -0.000194732 18 1 -0.000468631 0.000370918 -0.000250669 19 6 -0.001111525 -0.001100462 0.000216118 20 1 -0.000054280 0.000007327 -0.000044536 21 1 -0.000073206 -0.000209111 0.000016394 22 1 -0.000051859 -0.000122351 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.038149933 RMS 0.006493513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000020261 Current lowest Hessian eigenvalue = 0.0000406196 Pt149 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001332 at pt 29 Maximum DWI gradient std dev = 0.001476783 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 2.08145 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776572 2.487056 0.151103 2 6 0 -1.305878 1.239189 -0.475088 3 6 0 0.404300 0.935306 -0.760346 4 6 0 0.521983 2.125717 0.134660 5 1 0 -1.960754 1.348272 -1.352130 6 1 0 0.502133 1.137450 -1.846968 7 1 0 1.413009 2.490418 0.601949 8 1 0 -1.308884 3.357849 0.461451 9 6 0 1.290973 -0.265051 -0.450324 10 6 0 -1.635468 0.057390 0.374381 11 8 0 1.073650 -1.431116 -0.679600 12 8 0 -1.354003 -0.187374 1.520442 13 8 0 2.517051 0.120705 0.080369 14 8 0 -2.208833 -0.866384 -0.473557 15 6 0 3.441283 -0.949719 0.454047 16 1 0 3.058882 -1.442711 1.353019 17 1 0 3.549895 -1.663792 -0.368092 18 1 0 4.367350 -0.399225 0.649684 19 6 0 -2.223763 -2.241346 -0.003219 20 1 0 -1.207495 -2.641807 -0.119268 21 1 0 -2.551117 -2.287789 1.040362 22 1 0 -2.933941 -2.724376 -0.680714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493135 0.000000 3 C 2.152470 1.760235 0.000000 4 C 1.347992 2.121038 1.493976 0.000000 5 H 2.226842 1.099983 2.472697 2.996489 0.000000 6 H 2.729251 2.271852 1.109586 2.214479 2.520937 7 H 2.235518 3.180869 2.300372 1.070183 4.062658 8 H 1.066748 2.316428 3.208817 2.230923 2.784315 9 C 3.494361 3.001165 1.524192 2.578628 3.740294 10 C 2.586665 1.492272 2.493791 2.998339 2.180144 11 O 4.411969 3.582529 2.460590 3.690314 4.169521 12 O 3.059590 2.453475 3.090960 3.284829 3.313310 13 O 4.056178 4.021732 2.415387 2.829013 4.858983 14 O 3.699612 2.291018 3.186973 4.096334 2.395440 15 C 5.449175 5.309440 3.775095 4.252367 6.142072 16 H 5.621244 5.439274 4.143439 4.544660 6.348557 17 H 6.018092 5.658382 4.099261 4.876616 6.356738 18 H 5.919387 6.011242 4.413040 4.628976 6.863374 19 C 4.947319 3.630330 4.191787 5.160366 3.843708 20 H 5.154031 3.898515 3.975500 5.077879 4.243593 21 H 5.170971 4.035689 4.729205 5.453740 4.392435 22 H 5.701332 4.289839 4.954137 6.010961 4.240797 6 7 8 9 10 6 H 0.000000 7 H 2.942347 0.000000 8 H 3.679504 2.860223 0.000000 9 C 2.130703 2.952081 4.551483 0.000000 10 C 3.266536 3.906996 3.317721 3.057476 0.000000 11 O 2.878700 4.139560 5.469247 1.208099 3.265861 12 O 4.066922 3.958604 3.700285 3.299372 1.205234 13 O 2.967877 2.665800 5.026142 1.390580 4.163396 14 O 3.640185 5.053965 4.419083 3.551166 1.378805 15 C 4.276629 3.996288 6.412433 2.431151 5.176294 16 H 4.840880 4.329262 6.551157 2.786474 5.024436 17 H 4.395781 4.771239 7.036530 2.658189 5.513776 18 H 4.851241 4.132849 6.809601 3.269880 6.026451 19 C 4.716587 5.998494 5.692443 4.056971 2.402678 20 H 4.493391 5.807489 6.028548 3.464233 2.777141 21 H 5.421373 6.223967 5.809605 4.590781 2.604191 22 H 5.299100 6.909072 6.398345 4.894002 3.246148 11 12 13 14 15 11 O 0.000000 12 O 3.504366 0.000000 13 O 2.251468 4.141713 0.000000 14 O 3.337076 2.273285 4.859543 0.000000 15 C 2.668817 4.971231 1.462754 5.726361 0.000000 16 H 2.841271 4.591019 2.087460 5.605119 1.094268 17 H 2.506584 5.458442 2.110051 5.814631 1.094353 18 H 3.698683 5.791112 2.004508 6.687757 1.094951 19 C 3.462211 2.701264 5.297320 1.453259 5.828391 20 H 2.642607 2.955395 4.641506 2.068895 4.980260 21 H 4.102572 2.464813 5.692870 2.104639 6.167906 22 H 4.211094 3.711829 6.195729 2.005201 6.714207 16 17 18 19 20 16 H 0.000000 17 H 1.803384 0.000000 18 H 1.815388 1.817479 0.000000 19 C 5.512127 5.813935 6.874770 0.000000 20 H 4.669844 4.863249 6.058000 1.098471 0.000000 21 H 5.681902 6.292493 7.182235 1.094705 1.809804 22 H 6.456986 6.577440 7.777220 1.093924 1.817321 21 22 21 H 0.000000 22 H 1.816388 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2803302 0.7723854 0.5613405 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5756574992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000291 -0.000009 -0.000113 Rot= 1.000000 -0.000005 0.000025 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.180048722120 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9955 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.19D-03 Max=1.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.30D-04 Max=5.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.08D-04 Max=1.17D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.73D-05 Max=3.68D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.66D-06 Max=5.08D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.63D-07 Max=5.80D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 53 RMS=1.87D-07 Max=1.36D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 20 RMS=2.63D-08 Max=2.11D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=4.21D-09 Max=3.22D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002302648 -0.001419371 0.009564880 2 6 0.036695359 -0.016629616 -0.010830416 3 6 -0.013200976 0.002809394 -0.000148422 4 6 0.004174216 0.012670958 -0.000970909 5 1 0.004028754 -0.001497054 -0.001758371 6 1 0.002452619 0.000954177 0.000222423 7 1 0.000964739 0.001612369 -0.001950059 8 1 -0.001394520 -0.001792146 0.002323185 9 6 -0.010107829 0.001468162 0.002721756 10 6 0.000684952 -0.002853343 0.000756925 11 8 -0.002771098 0.000620286 0.000129297 12 8 -0.004387799 0.000154564 0.002904577 13 8 -0.009556726 0.003026628 -0.002270700 14 8 -0.002521251 -0.001057272 0.002053579 15 6 -0.004794723 0.002620870 -0.002334959 16 1 -0.000273222 0.000188507 -0.000167297 17 1 -0.000369552 0.000249903 -0.000208174 18 1 -0.000487037 0.000381426 -0.000262171 19 6 -0.001230042 -0.001169320 0.000250333 20 1 -0.000064161 0.000002826 -0.000044543 21 1 -0.000083084 -0.000216724 0.000018842 22 1 -0.000061266 -0.000125223 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.036695359 RMS 0.006227912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001278 at pt 29 Maximum DWI gradient std dev = 0.001465741 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17344 NET REACTION COORDINATE UP TO THIS POINT = 2.25489 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775462 2.486139 0.155711 2 6 0 -1.288228 1.231137 -0.480205 3 6 0 0.398463 0.936761 -0.760400 4 6 0 0.524103 2.131894 0.134126 5 1 0 -1.937894 1.339681 -1.361971 6 1 0 0.515923 1.142776 -1.845893 7 1 0 1.418585 2.499905 0.590819 8 1 0 -1.317065 3.347364 0.474739 9 6 0 1.286086 -0.264330 -0.449003 10 6 0 -1.634967 0.055938 0.374672 11 8 0 1.072543 -1.430857 -0.679542 12 8 0 -1.355692 -0.187289 1.521506 13 8 0 2.513478 0.121841 0.079548 14 8 0 -2.209791 -0.866788 -0.472795 15 6 0 3.438856 -0.948377 0.452871 16 1 0 3.057230 -1.441578 1.352010 17 1 0 3.547642 -1.662266 -0.369354 18 1 0 4.364444 -0.396959 0.648113 19 6 0 -2.224401 -2.241940 -0.003087 20 1 0 -1.207905 -2.641811 -0.119527 21 1 0 -2.551637 -2.289078 1.040481 22 1 0 -2.934333 -2.725117 -0.680711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497447 0.000000 3 C 2.148937 1.734962 0.000000 4 C 1.347154 2.115020 1.498101 0.000000 5 H 2.229119 1.100617 2.445976 2.987865 0.000000 6 H 2.734724 2.264480 1.111096 2.213345 2.508818 7 H 2.236817 3.175485 2.304313 1.069626 4.052834 8 H 1.066218 2.321889 3.206183 2.232327 2.791008 9 C 3.490092 2.977329 1.525602 2.581191 3.714890 10 C 2.587000 1.494033 2.489793 3.004836 2.180754 11 O 4.410854 3.563592 2.463034 3.695408 4.147810 12 O 3.057659 2.454248 3.089926 3.291969 3.314369 13 O 4.051275 3.999604 2.417208 2.828587 4.834855 14 O 3.700600 2.291424 3.184100 4.103002 2.394382 15 C 5.444692 5.288311 3.777534 4.252699 6.118685 16 H 5.616727 5.420649 4.145819 4.546392 6.328694 17 H 6.014498 5.636463 4.101852 4.877596 6.331516 18 H 5.913827 5.989700 4.414944 4.626825 6.839286 19 C 4.947663 3.628543 4.190116 5.167545 3.841440 20 H 5.153507 3.890535 3.974583 5.084530 4.234245 21 H 5.171104 4.037401 4.727822 5.461378 4.395037 22 H 5.702413 4.289733 4.952094 6.017915 4.240235 6 7 8 9 10 6 H 0.000000 7 H 2.931580 0.000000 8 H 3.688548 2.866259 0.000000 9 C 2.127063 2.956312 4.546870 0.000000 10 C 3.276957 3.917125 3.308257 3.051812 0.000000 11 O 2.879893 4.145413 5.465711 1.208112 3.263822 12 O 4.075707 3.972883 3.686596 3.296639 1.205149 13 O 2.956325 2.667466 5.023269 1.391038 4.159451 14 O 3.654211 5.062707 4.410653 3.547489 1.378421 15 C 4.266236 3.998896 6.408794 2.432224 5.172856 16 H 4.833602 4.335880 6.545077 2.786847 5.021400 17 H 4.386314 4.772681 7.033795 2.659926 5.510466 18 H 4.837558 4.131972 6.806582 3.270711 6.022692 19 C 4.728806 6.009090 5.682596 4.053800 2.402161 20 H 4.502778 5.817240 6.019575 3.461352 2.775691 21 H 5.433111 6.236924 5.797734 4.587623 2.604359 22 H 5.312486 6.918493 6.389496 4.890920 3.245990 11 12 13 14 15 11 O 0.000000 12 O 3.505339 0.000000 13 O 2.250196 4.140685 0.000000 14 O 3.336861 2.273421 4.857133 0.000000 15 C 2.667317 4.970807 1.463236 5.724572 0.000000 16 H 2.840123 4.590844 2.087847 5.603732 1.094229 17 H 2.505171 5.458351 2.110462 5.813048 1.094316 18 H 3.697057 5.790227 2.004619 6.685638 1.094941 19 C 3.461977 2.701968 5.295449 1.453232 5.826978 20 H 2.642058 2.956266 4.639622 2.068642 4.978729 21 H 4.102403 2.465601 5.691337 2.104703 6.166747 22 H 4.210721 3.712471 6.193691 2.005387 6.712626 16 17 18 19 20 16 H 0.000000 17 H 1.803414 0.000000 18 H 1.815354 1.817528 0.000000 19 C 5.511124 5.812629 6.873201 0.000000 20 H 4.668764 4.861806 6.056378 1.098507 0.000000 21 H 5.681083 6.291402 7.180965 1.094687 1.809877 22 H 6.455870 6.575911 7.775491 1.093910 1.817257 21 22 21 H 0.000000 22 H 1.816340 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2801292 0.7736276 0.5620733 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.6998106443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000269 -0.000015 -0.000111 Rot= 1.000000 -0.000005 0.000022 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.182729438295 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9954 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.24D-04 Max=5.40D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.03D-04 Max=1.07D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.57D-05 Max=3.36D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.39D-06 Max=4.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=9.16D-07 Max=5.43D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 50 RMS=1.77D-07 Max=1.20D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 15 RMS=2.43D-08 Max=1.99D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.75D-09 Max=2.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002151856 -0.002261653 0.009064617 2 6 0.034481571 -0.015869526 -0.009813024 3 6 -0.010220447 0.003052238 -0.000152334 4 6 0.004406400 0.012304253 -0.001180374 5 1 0.003722525 -0.001419238 -0.001572060 6 1 0.002216033 0.000838008 0.000225435 7 1 0.000899281 0.001595833 -0.001842188 8 1 -0.001346919 -0.001821281 0.002166873 9 6 -0.009642028 0.001456173 0.002607459 10 6 0.001352229 -0.002999859 0.000393399 11 8 -0.003195515 0.000775084 0.000184340 12 8 -0.004708465 0.000301854 0.002834103 13 8 -0.009691134 0.003091494 -0.002146163 14 8 -0.002640555 -0.001118461 0.002050992 15 6 -0.005015453 0.002807165 -0.002417082 16 1 -0.000287314 0.000196049 -0.000175768 17 1 -0.000395349 0.000268109 -0.000220187 18 1 -0.000499441 0.000386842 -0.000270817 19 6 -0.001346800 -0.001231471 0.000284031 20 1 -0.000075142 -0.000004218 -0.000043302 21 1 -0.000093534 -0.000221001 0.000021253 22 1 -0.000071799 -0.000126395 0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.034481571 RMS 0.005869037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001204 at pt 29 Maximum DWI gradient std dev = 0.001520840 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17343 NET REACTION COORDINATE UP TO THIS POINT = 2.42831 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774346 2.484707 0.160361 2 6 0 -1.270661 1.222974 -0.485111 3 6 0 0.393863 0.938440 -0.760478 4 6 0 0.526482 2.138290 0.133440 5 1 0 -1.915478 1.331016 -1.371308 6 1 0 0.529240 1.147772 -1.844746 7 1 0 1.424109 2.509966 0.579628 8 1 0 -1.325462 3.336017 0.487963 9 6 0 1.281145 -0.263575 -0.447661 10 6 0 -1.634076 0.054306 0.374792 11 8 0 1.071184 -1.430523 -0.679456 12 8 0 -1.357621 -0.187141 1.522614 13 8 0 2.509621 0.123078 0.078731 14 8 0 -2.210860 -0.867247 -0.471985 15 6 0 3.436150 -0.946843 0.451574 16 1 0 3.055379 -1.440323 1.350880 17 1 0 3.545073 -1.660521 -0.370778 18 1 0 4.361273 -0.394514 0.646386 19 6 0 -2.225145 -2.242608 -0.002928 20 1 0 -1.208418 -2.641868 -0.119793 21 1 0 -2.552263 -2.290476 1.040624 22 1 0 -2.934824 -2.725914 -0.680703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501644 0.000000 3 C 2.145600 1.710972 0.000000 4 C 1.346433 2.109533 1.502105 0.000000 5 H 2.231411 1.101275 2.420803 2.979787 0.000000 6 H 2.739924 2.256968 1.112558 2.212319 2.496872 7 H 2.238219 3.170457 2.308026 1.069093 4.043379 8 H 1.065730 2.326978 3.203601 2.233815 2.797326 9 C 3.485367 2.953463 1.526421 2.583825 3.689749 10 C 2.586883 1.495757 2.486578 3.011520 2.181293 11 O 4.409115 3.544439 2.465220 3.700531 4.126125 12 O 3.055276 2.454984 3.089845 3.299587 3.315236 13 O 4.045787 3.977212 2.417750 2.827882 4.810741 14 O 3.701220 2.291980 3.182502 4.110089 2.393406 15 C 5.439542 5.266835 3.778739 4.252696 6.095200 16 H 5.611594 5.401725 4.147290 4.547962 6.308728 17 H 6.010192 5.614170 4.103241 4.878227 6.306185 18 H 5.907682 5.967850 4.415469 4.624266 6.815141 19 C 4.947624 3.626816 4.189529 5.175163 3.839159 20 H 5.152541 3.882568 3.974467 5.091554 4.224930 21 H 5.170902 4.039146 4.727528 5.469518 4.397512 22 H 5.703124 4.289687 4.951162 6.025276 4.239656 6 7 8 9 10 6 H 0.000000 7 H 2.921293 0.000000 8 H 3.697278 2.872438 0.000000 9 C 2.123467 2.961130 4.541679 0.000000 10 C 3.286633 3.927432 3.298132 3.045652 0.000000 11 O 2.880835 4.151783 5.461380 1.208131 3.261072 12 O 4.084281 3.987685 3.672081 3.294072 1.205081 13 O 2.944770 2.669544 5.019792 1.391309 4.154830 14 O 3.667823 5.071928 4.401461 3.543884 1.378032 15 C 4.255659 4.001779 6.404464 2.433007 5.168693 16 H 4.826142 4.342886 6.538335 2.787004 5.017734 17 H 4.376568 4.774382 7.030287 2.661342 5.506369 18 H 4.823781 4.131270 6.803007 3.271280 6.018257 19 C 4.740634 6.020248 5.671988 4.050732 2.401635 20 H 4.511795 5.827588 6.009840 3.458569 2.774015 21 H 5.444499 6.250464 5.785144 4.584576 2.604689 22 H 5.325427 6.928432 6.379877 4.887925 3.245865 11 12 13 14 15 11 O 0.000000 12 O 3.506309 0.000000 13 O 2.248917 4.139637 0.000000 14 O 3.336485 2.273541 4.854583 0.000000 15 C 2.665754 4.970363 1.463626 5.722589 0.000000 16 H 2.838907 4.590700 2.088167 5.602190 1.094193 17 H 2.503659 5.458222 2.110793 5.811221 1.094287 18 H 3.695384 5.789346 2.004682 6.683350 1.094930 19 C 3.461640 2.702743 5.293501 1.453216 5.825447 20 H 2.641432 2.957271 4.637689 2.068383 4.977106 21 H 4.102141 2.466476 5.689741 2.104786 6.165502 22 H 4.210241 3.713159 6.191565 2.005574 6.710920 16 17 18 19 20 16 H 0.000000 17 H 1.803439 0.000000 18 H 1.815320 1.817575 0.000000 19 C 5.510026 5.811158 6.871533 0.000000 20 H 4.667607 4.860217 6.054675 1.098545 0.000000 21 H 5.680200 6.290183 7.179629 1.094668 1.809962 22 H 6.454657 6.574205 7.773649 1.093896 1.817185 21 22 21 H 0.000000 22 H 1.816295 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2800497 0.7748925 0.5628335 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8306482169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000245 -0.000019 -0.000111 Rot= 1.000000 -0.000005 0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.185229823223 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.20D-04 Max=4.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.78D-05 Max=1.00D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.46D-05 Max=3.01D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=5.15D-06 Max=4.44D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.76D-07 Max=5.01D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.70D-07 Max=1.10D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 13 RMS=2.26D-08 Max=1.85D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.35D-09 Max=2.40D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002032893 -0.003098745 0.008475827 2 6 0.031599890 -0.014866550 -0.008649492 3 6 -0.006975032 0.003252436 -0.000220877 4 6 0.004566114 0.011820486 -0.001394393 5 1 0.003368335 -0.001325047 -0.001377066 6 1 0.001990645 0.000731761 0.000208986 7 1 0.000820197 0.001577010 -0.001716045 8 1 -0.001273209 -0.001828629 0.001998616 9 6 -0.008980363 0.001399534 0.002444006 10 6 0.002009976 -0.003136789 0.000044094 11 8 -0.003637563 0.000903077 0.000249844 12 8 -0.004980768 0.000442159 0.002737309 13 8 -0.009679234 0.003124036 -0.001959520 14 8 -0.002727041 -0.001188867 0.002016852 15 6 -0.005178250 0.002971359 -0.002470351 16 1 -0.000298155 0.000201273 -0.000182421 17 1 -0.000417898 0.000284350 -0.000230259 18 1 -0.000504617 0.000386329 -0.000275984 19 6 -0.001460642 -0.001287275 0.000316185 20 1 -0.000087254 -0.000014242 -0.000040689 21 1 -0.000104515 -0.000221696 0.000023567 22 1 -0.000083509 -0.000125970 0.000001811 ------------------------------------------------------------------- Cartesian Forces: Max 0.031599890 RMS 0.005438787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001096 at pt 29 Maximum DWI gradient std dev = 0.001630417 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17341 NET REACTION COORDINATE UP TO THIS POINT = 2.60172 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773193 2.482673 0.165063 2 6 0 -1.253353 1.214728 -0.489752 3 6 0 0.390763 0.940376 -0.760624 4 6 0 0.529146 2.144941 0.132567 5 1 0 -1.893632 1.322280 -1.380113 6 1 0 0.542247 1.152522 -1.843630 7 1 0 1.429542 2.520787 0.568361 8 1 0 -1.334023 3.323705 0.501190 9 6 0 1.276202 -0.262797 -0.446308 10 6 0 -1.632739 0.052454 0.374729 11 8 0 1.069509 -1.430110 -0.679331 12 8 0 -1.359826 -0.186922 1.523775 13 8 0 2.505462 0.124432 0.077935 14 8 0 -2.212053 -0.867781 -0.471125 15 6 0 3.433130 -0.945087 0.450141 16 1 0 3.053303 -1.438931 1.349611 17 1 0 3.542135 -1.658518 -0.372390 18 1 0 4.357813 -0.391877 0.644483 19 6 0 -2.226020 -2.243366 -0.002736 20 1 0 -1.209064 -2.642011 -0.120059 21 1 0 -2.553021 -2.291991 1.040794 22 1 0 -2.935442 -2.726774 -0.680686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505663 0.000000 3 C 2.142514 1.688714 0.000000 4 C 1.345810 2.104727 1.505960 0.000000 5 H 2.233711 1.101939 2.397514 2.972343 0.000000 6 H 2.744910 2.249674 1.113937 2.211430 2.485391 7 H 2.239675 3.165962 2.311485 1.068592 4.034409 8 H 1.065292 2.331578 3.201143 2.235345 2.803242 9 C 3.480143 2.929780 1.526572 2.586579 3.665011 10 C 2.586260 1.497378 2.484349 3.018425 2.181741 11 O 4.406634 3.525166 2.467085 3.705693 4.104504 12 O 3.052371 2.455656 3.090929 3.307757 3.315902 13 O 4.039612 3.954706 2.416795 2.826883 4.786729 14 O 3.701431 2.292662 3.182435 4.117658 2.392493 15 C 5.433596 5.245124 3.778482 4.252323 6.071670 16 H 5.605729 5.382606 4.147688 4.549363 6.288708 17 H 6.005029 5.591603 4.103185 4.878462 6.280782 18 H 5.900856 5.945826 4.414375 4.621276 6.791015 19 C 4.947151 3.625145 4.190246 5.183289 3.836858 20 H 5.151084 3.874671 3.975333 5.099030 4.215682 21 H 5.170310 4.040889 4.728548 5.478229 4.399834 22 H 5.703416 4.289676 4.951568 6.033105 4.239034 6 7 8 9 10 6 H 0.000000 7 H 2.911553 0.000000 8 H 3.705753 2.878625 0.000000 9 C 2.119982 2.966717 4.535860 0.000000 10 C 3.295729 3.937985 3.287295 3.038983 0.000000 11 O 2.881594 4.158840 5.456130 1.208156 3.257481 12 O 4.092848 4.003133 3.656617 3.291752 1.205026 13 O 2.933189 2.672197 5.015589 1.391351 4.149454 14 O 3.681245 5.081745 4.391456 3.540415 1.377645 15 C 4.244827 4.005075 6.399292 2.433410 5.163701 16 H 4.818487 4.350439 6.530785 2.786881 5.013344 17 H 4.366443 4.776469 7.025853 2.662321 5.501357 18 H 4.809825 4.130881 6.798756 3.271515 6.013061 19 C 4.752289 6.032117 5.660555 4.047835 2.401094 20 H 4.520649 5.838720 5.999278 3.455958 2.772086 21 H 5.455754 6.264729 5.771756 4.581708 2.605184 22 H 5.338136 6.939027 6.369433 4.885085 3.245774 11 12 13 14 15 11 O 0.000000 12 O 3.507259 0.000000 13 O 2.247669 4.138580 0.000000 14 O 3.335897 2.273650 4.851896 0.000000 15 C 2.664144 4.969903 1.463891 5.720384 0.000000 16 H 2.837627 4.590596 2.088395 5.600470 1.094165 17 H 2.502052 5.458046 2.111018 5.809104 1.094268 18 H 3.693691 5.788485 2.004683 6.680883 1.094919 19 C 3.461167 2.703607 5.291493 1.453209 5.823797 20 H 2.640716 2.958443 4.635743 2.068122 4.975404 21 H 4.101755 2.467448 5.688097 2.104883 6.164173 22 H 4.209628 3.713901 6.189372 2.005758 6.709090 16 17 18 19 20 16 H 0.000000 17 H 1.803458 0.000000 18 H 1.815288 1.817619 0.000000 19 C 5.508831 5.809501 6.869771 0.000000 20 H 4.666380 4.858479 6.052912 1.098583 0.000000 21 H 5.679257 6.288824 7.178239 1.094646 1.810060 22 H 6.453350 6.572307 7.771704 1.093882 1.817105 21 22 21 H 0.000000 22 H 1.816254 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2800997 0.7761726 0.5636192 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9670565230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000219 -0.000022 -0.000111 Rot= 1.000000 -0.000005 0.000017 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.187526186670 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9953 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.73D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.16D-04 Max=4.47D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.38D-05 Max=9.86D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.36D-05 Max=2.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.95D-06 Max=4.06D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.43D-07 Max=4.66D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 47 RMS=1.64D-07 Max=1.03D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 12 RMS=2.15D-08 Max=1.71D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=3.02D-09 Max=1.98D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001942590 -0.003893273 0.007820522 2 6 0.028206909 -0.013652226 -0.007393159 3 6 -0.003660552 0.003427681 -0.000353335 4 6 0.004649434 0.011222091 -0.001611975 5 1 0.002980771 -0.001216593 -0.001178839 6 1 0.001783690 0.000639545 0.000177024 7 1 0.000729278 0.001555574 -0.001575851 8 1 -0.001173705 -0.001811585 0.001824420 9 6 -0.008135315 0.001301483 0.002227670 10 6 0.002620582 -0.003261466 -0.000273795 11 8 -0.004086837 0.000998699 0.000327806 12 8 -0.005190748 0.000566814 0.002616775 13 8 -0.009502533 0.003119804 -0.001708101 14 8 -0.002772445 -0.001271773 0.001951582 15 6 -0.005266450 0.003102919 -0.002487758 16 1 -0.000304574 0.000203522 -0.000186675 17 1 -0.000435712 0.000297721 -0.000237694 18 1 -0.000501167 0.000379007 -0.000276939 19 6 -0.001570384 -0.001337507 0.000345817 20 1 -0.000100486 -0.000027627 -0.000036612 21 1 -0.000115934 -0.000218691 0.000025727 22 1 -0.000096414 -0.000124119 0.000003391 ------------------------------------------------------------------- Cartesian Forces: Max 0.028206909 RMS 0.004967149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000950 at pt 33 Maximum DWI gradient std dev = 0.001767193 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17338 NET REACTION COORDINATE UP TO THIS POINT = 2.77510 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771974 2.479947 0.169818 2 6 0 -1.236530 1.206461 -0.494058 3 6 0 0.389415 0.942621 -0.760891 4 6 0 0.532115 2.151859 0.131466 5 1 0 -1.872551 1.313515 -1.388323 6 1 0 0.555100 1.157116 -1.842646 7 1 0 1.434816 2.532546 0.557036 8 1 0 -1.342636 3.310371 0.514465 9 6 0 1.271338 -0.262012 -0.444973 10 6 0 -1.630900 0.050338 0.374469 11 8 0 1.067448 -1.429617 -0.679153 12 8 0 -1.362342 -0.186627 1.524993 13 8 0 2.501001 0.125914 0.077194 14 8 0 -2.213379 -0.868413 -0.470214 15 6 0 3.429772 -0.943080 0.448562 16 1 0 3.050986 -1.437392 1.348191 17 1 0 3.538783 -1.656222 -0.374211 18 1 0 4.354059 -0.389054 0.642395 19 6 0 -2.227055 -2.244232 -0.002508 20 1 0 -1.209881 -2.642285 -0.120315 21 1 0 -2.553946 -2.293625 1.040998 22 1 0 -2.936227 -2.727705 -0.680652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509407 0.000000 3 C 2.139723 1.668685 0.000000 4 C 1.345274 2.100753 1.509610 0.000000 5 H 2.235987 1.102585 2.376494 2.965636 0.000000 6 H 2.749731 2.243004 1.115193 2.210692 2.474744 7 H 2.241121 3.162181 2.314662 1.068130 4.026057 8 H 1.064913 2.335554 3.198870 2.236857 2.808709 9 C 3.474397 2.906584 1.526019 2.589499 3.640911 10 C 2.585081 1.498829 2.483321 3.025571 2.182074 11 O 4.403285 3.505921 2.468587 3.710883 4.083049 12 O 3.048877 2.456235 3.093399 3.316535 3.316346 13 O 4.032669 3.932309 2.414165 2.825581 4.762992 14 O 3.701190 2.293448 3.184159 4.125748 2.391631 15 C 5.426738 5.223355 3.776562 4.251542 6.048223 16 H 5.599029 5.363454 4.146884 4.550588 6.268749 17 H 5.998874 5.568926 4.101466 4.878242 6.255422 18 H 5.893277 5.923840 4.411459 4.617850 6.767070 19 C 4.946194 3.623541 4.192504 5.191973 3.834544 20 H 5.149097 3.866942 3.977390 5.107030 4.206582 21 H 5.169272 4.042596 4.731116 5.487563 4.401972 22 H 5.703239 4.289691 4.953546 6.041446 4.238356 6 7 8 9 10 6 H 0.000000 7 H 2.902444 0.000000 8 H 3.714011 2.884625 0.000000 9 C 2.116699 2.973264 4.529382 0.000000 10 C 3.304415 3.948836 3.275746 3.031837 0.000000 11 O 2.882257 4.166757 5.449836 1.208186 3.252917 12 O 4.101612 4.019320 3.640130 3.289790 1.204982 13 O 2.921591 2.675608 5.010541 1.391120 4.143271 14 O 3.694701 5.092258 4.380642 3.537176 1.377270 15 C 4.233698 4.008940 6.393126 2.433330 5.157788 16 H 4.810650 4.358708 6.522289 2.786413 5.008147 17 H 4.355862 4.779088 7.020330 2.662731 5.495316 18 H 4.795640 4.130982 6.793706 3.271342 6.007045 19 C 4.763997 6.044832 5.648281 4.045210 2.400534 20 H 4.529572 5.850820 5.987877 3.453628 2.769889 21 H 5.467100 6.279838 5.757541 4.579122 2.605846 22 H 5.350834 6.950405 6.358159 4.882498 3.245716 11 12 13 14 15 11 O 0.000000 12 O 3.508157 0.000000 13 O 2.246511 4.137538 0.000000 14 O 3.335030 2.273752 4.849094 0.000000 15 C 2.662525 4.969435 1.463994 5.717943 0.000000 16 H 2.836302 4.590548 2.088502 5.598559 1.094145 17 H 2.500368 5.457812 2.111105 5.806653 1.094263 18 H 3.692029 5.787676 2.004612 6.678242 1.094908 19 C 3.460519 2.704575 5.289467 1.453208 5.822040 20 H 2.639902 2.959821 4.633851 2.067863 4.973660 21 H 4.101210 2.468524 5.686438 2.104988 6.162778 22 H 4.208853 3.714709 6.187157 2.005931 6.707157 16 17 18 19 20 16 H 0.000000 17 H 1.803469 0.000000 18 H 1.815257 1.817658 0.000000 19 C 5.507549 5.807650 6.867943 0.000000 20 H 4.665111 4.856603 6.051132 1.098621 0.000000 21 H 5.678271 6.287324 7.176824 1.094624 1.810173 22 H 6.451963 6.570216 7.769685 1.093869 1.817015 21 22 21 H 0.000000 22 H 1.816217 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2802844 0.7774543 0.5644244 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1071275118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000192 -0.000021 -0.000111 Rot= 1.000000 -0.000006 0.000014 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.189608402688 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.13D-04 Max=4.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=9.06D-05 Max=9.80D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.28D-05 Max=2.45D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.78D-06 Max=3.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=8.16D-07 Max=4.52D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 45 RMS=1.59D-07 Max=9.91D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.07D-08 Max=1.61D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.76D-09 Max=1.59D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001877768 -0.004597857 0.007126943 2 6 0.024532372 -0.012281775 -0.006114020 3 6 -0.000529354 0.003594113 -0.000542510 4 6 0.004652774 0.010518153 -0.001827040 5 1 0.002577949 -0.001096648 -0.000983167 6 1 0.001598532 0.000564097 0.000134705 7 1 0.000629715 0.001529197 -0.001427015 8 1 -0.001051010 -0.001768053 0.001650598 9 6 -0.007138073 0.001172616 0.001956615 10 6 0.003143608 -0.003367833 -0.000543604 11 8 -0.004527126 0.001061570 0.000419808 12 8 -0.005324351 0.000666095 0.002474809 13 8 -0.009146875 0.003074649 -0.001393713 14 8 -0.002767702 -0.001368724 0.001856876 15 6 -0.005260842 0.003188124 -0.002461354 16 1 -0.000305171 0.000202037 -0.000187827 17 1 -0.000446882 0.000307051 -0.000241621 18 1 -0.000487745 0.000364161 -0.000272926 19 6 -0.001674771 -0.001383260 0.000372151 20 1 -0.000114732 -0.000044572 -0.000031050 21 1 -0.000127628 -0.000212074 0.000027697 22 1 -0.000110457 -0.000121068 0.000005643 ------------------------------------------------------------------- Cartesian Forces: Max 0.024532372 RMS 0.004489591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000766 at pt 33 Maximum DWI gradient std dev = 0.001885935 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17335 NET REACTION COORDINATE UP TO THIS POINT = 2.94845 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770659 2.476465 0.174610 2 6 0 -1.220446 1.198271 -0.497955 3 6 0 0.389995 0.945232 -0.761342 4 6 0 0.535396 2.159021 0.130092 5 1 0 -1.852500 1.304816 -1.395834 6 1 0 0.567918 1.161657 -1.841893 7 1 0 1.439833 2.545370 0.545710 8 1 0 -1.351119 3.296039 0.527798 9 6 0 1.266674 -0.261234 -0.443699 10 6 0 -1.628528 0.047919 0.374007 11 8 0 1.064928 -1.429043 -0.678902 12 8 0 -1.365187 -0.186255 1.526269 13 8 0 2.496277 0.127526 0.076551 14 8 0 -2.214835 -0.869172 -0.469259 15 6 0 3.426080 -0.940809 0.446843 16 1 0 3.048434 -1.435711 1.346618 17 1 0 3.534997 -1.653612 -0.376252 18 1 0 4.350044 -0.386072 0.640130 19 6 0 -2.228277 -2.245228 -0.002236 20 1 0 -1.210913 -2.642746 -0.120548 21 1 0 -2.555073 -2.295372 1.041240 22 1 0 -2.937223 -2.728709 -0.680592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512756 0.000000 3 C 2.137240 1.651339 0.000000 4 C 1.344817 2.097729 1.512970 0.000000 5 H 2.238177 1.103191 2.358106 2.959758 0.000000 6 H 2.754413 2.237354 1.116283 2.210094 2.465337 7 H 2.242484 3.159272 2.317539 1.067712 4.018461 8 H 1.064602 2.338776 3.196818 2.238285 2.813665 9 C 3.468144 2.884245 1.524803 2.592612 3.617779 10 C 2.583318 1.500053 2.483671 3.032955 2.182267 11 O 4.398960 3.486898 2.469720 3.716057 4.061941 12 O 3.044754 2.456694 3.097433 3.325936 3.316543 13 O 4.024923 3.910318 2.409800 2.823986 4.739810 14 O 3.700472 2.294330 3.187869 4.134361 2.390826 15 C 5.418901 5.201780 3.772887 4.250333 6.025090 16 H 5.591439 5.344497 4.144838 4.551636 6.249055 17 H 5.991631 5.546376 4.097966 4.877515 6.230326 18 H 5.884931 5.902181 4.406641 4.614019 6.743575 19 C 4.944725 3.622036 4.196501 5.201231 3.832249 20 H 5.146578 3.859526 3.980843 5.115602 4.197765 21 H 5.167747 4.044242 4.735424 5.497528 4.403895 22 H 5.702561 4.289738 4.957292 6.050306 4.237631 6 7 8 9 10 6 H 0.000000 7 H 2.894054 0.000000 8 H 3.722059 2.890196 0.000000 9 C 2.113723 2.980930 4.522260 0.000000 10 C 3.312853 3.959998 3.263570 3.024303 0.000000 11 O 2.882931 4.175666 5.442408 1.208222 3.247266 12 O 4.110752 4.036262 3.622639 3.288326 1.204946 13 O 2.910056 2.679955 5.004553 1.390582 4.136283 14 O 3.708383 5.103514 4.369108 3.534282 1.376919 15 C 4.222294 4.013527 6.385849 2.432678 5.150917 16 H 4.802695 4.367843 6.512755 2.785551 5.002109 17 H 4.344813 4.782382 7.013592 2.662433 5.488176 18 H 4.781253 4.131778 6.787769 3.270694 6.000207 19 C 4.775971 6.058473 5.635244 4.042994 2.399954 20 H 4.538805 5.864035 5.975715 3.451733 2.767429 21 H 5.478739 6.295841 5.742561 4.576955 2.606664 22 H 5.363728 6.962639 6.346142 4.880297 3.245693 11 12 13 14 15 11 O 0.000000 12 O 3.508955 0.000000 13 O 2.245523 4.136550 0.000000 14 O 3.333805 2.273853 4.846225 0.000000 15 C 2.660961 4.968979 1.463895 5.715269 0.000000 16 H 2.834972 4.590584 2.088458 5.596461 1.094138 17 H 2.498653 5.457520 2.111023 5.803840 1.094274 18 H 3.690476 5.786971 2.004458 6.675460 1.094898 19 C 3.459658 2.705665 5.287493 1.453211 5.820218 20 H 2.638994 2.961445 4.632118 2.067613 4.971944 21 H 4.100467 2.469708 5.684822 2.105093 6.161359 22 H 4.207891 3.715589 6.185003 2.006087 6.705171 16 17 18 19 20 16 H 0.000000 17 H 1.803470 0.000000 18 H 1.815229 1.817688 0.000000 19 C 5.506214 5.805619 6.866105 0.000000 20 H 4.663855 4.854630 6.049417 1.098657 0.000000 21 H 5.677285 6.285705 7.175441 1.094602 1.810301 22 H 6.450543 6.567958 7.767658 1.093858 1.816916 21 22 21 H 0.000000 22 H 1.816184 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2806025 0.7787162 0.5652382 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2479762043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000163 -0.000018 -0.000110 Rot= 1.000000 -0.000007 0.000011 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191480811393 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9952 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.13D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.10D-04 Max=3.65D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.80D-05 Max=9.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.22D-05 Max=2.50D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.65D-06 Max=3.33D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.95D-07 Max=4.49D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.56D-07 Max=9.63D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=2.00D-08 Max=1.53D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.55D-09 Max=1.64D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001835731 -0.005158436 0.006430116 2 6 0.020858593 -0.010835438 -0.004892831 3 6 0.002146694 0.003756773 -0.000775385 4 6 0.004574838 0.009729082 -0.002027421 5 1 0.002180996 -0.000969201 -0.000796541 6 1 0.001434269 0.000506121 0.000087772 7 1 0.000526644 0.001493578 -0.001276423 8 1 -0.000911118 -0.001697612 0.001483674 9 6 -0.006045512 0.001032948 0.001633739 10 6 0.003541431 -0.003446493 -0.000751610 11 8 -0.004935498 0.001099733 0.000526226 12 8 -0.005370212 0.000730537 0.002313475 13 8 -0.008610641 0.002986118 -0.001026307 14 8 -0.002704431 -0.001478079 0.001736201 15 6 -0.005143346 0.003211421 -0.002383910 16 1 -0.000298532 0.000196111 -0.000185149 17 1 -0.000449275 0.000311018 -0.000241098 18 1 -0.000463518 0.000341622 -0.000263364 19 6 -0.001772561 -0.001425605 0.000394864 20 1 -0.000129754 -0.000064907 -0.000024107 21 1 -0.000139340 -0.000202240 0.000029465 22 1 -0.000125457 -0.000117050 0.000008613 ------------------------------------------------------------------- Cartesian Forces: Max 0.020858593 RMS 0.004039111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000560 at pt 33 Maximum DWI gradient std dev = 0.001939279 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17333 NET REACTION COORDINATE UP TO THIS POINT = 3.12178 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769222 2.472211 0.179416 2 6 0 -1.205321 1.190276 -0.501385 3 6 0 0.392509 0.948266 -0.762045 4 6 0 0.538968 2.166363 0.128411 5 1 0 -1.833762 1.296327 -1.402525 6 1 0 0.580745 1.166246 -1.841457 7 1 0 1.444482 2.559280 0.534472 8 1 0 -1.359237 3.280842 0.541168 9 6 0 1.262345 -0.260471 -0.442550 10 6 0 -1.625625 0.045174 0.373350 11 8 0 1.061892 -1.428383 -0.678554 12 8 0 -1.368360 -0.185815 1.527595 13 8 0 2.491375 0.129259 0.076062 14 8 0 -2.216404 -0.870085 -0.468271 15 6 0 3.422103 -0.938287 0.445008 16 1 0 3.045687 -1.433915 1.344909 17 1 0 3.530799 -1.650693 -0.378499 18 1 0 4.345842 -0.382991 0.637720 19 6 0 -2.229715 -2.246370 -0.001917 20 1 0 -1.212209 -2.643466 -0.120737 21 1 0 -2.556440 -2.297217 1.041526 22 1 0 -2.938478 -2.729789 -0.680493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515596 0.000000 3 C 2.135036 1.636940 0.000000 4 C 1.344436 2.095694 1.515957 0.000000 5 H 2.240198 1.103738 2.342572 2.954755 0.000000 6 H 2.758964 2.233024 1.117174 2.209606 2.457524 7 H 2.243687 3.157313 2.320123 1.067344 4.011719 8 H 1.064362 2.341169 3.194979 2.239557 2.818052 9 C 3.461453 2.863128 1.523068 2.595919 3.595977 10 C 2.580997 1.501025 2.485470 3.040544 2.182300 11 O 4.393601 3.468287 2.470527 3.721135 4.041409 12 O 3.040009 2.457025 3.103103 3.335920 3.316466 13 O 4.016416 3.889057 2.403837 2.822131 4.717528 14 O 3.699294 2.295316 3.193607 4.143444 2.390101 15 C 5.410105 5.180684 3.767558 4.248712 6.002582 16 H 5.582985 5.325997 4.141665 4.552527 6.229898 17 H 5.983292 5.524223 4.092744 4.876261 6.205809 18 H 5.875892 5.881168 4.400049 4.609869 6.720879 19 C 4.942766 3.620689 4.202327 5.211028 3.830037 20 H 5.143587 3.852599 3.985841 5.124759 4.189424 21 H 5.165736 4.045826 4.741553 5.508074 4.405588 22 H 5.701396 4.289851 4.962883 6.059642 4.236901 6 7 8 9 10 6 H 0.000000 7 H 2.886455 0.000000 8 H 3.729872 2.895089 0.000000 9 C 2.111170 2.989773 4.514564 0.000000 10 C 3.321180 3.971429 3.250949 3.016536 0.000000 11 O 2.883738 4.185602 5.433819 1.208263 3.240466 12 O 4.120387 4.053878 3.604280 3.287500 1.204917 13 O 2.898746 2.685354 4.997601 1.389734 4.128576 14 O 3.722408 5.115479 4.357051 3.531853 1.376606 15 C 4.210736 4.018950 6.377422 2.431409 5.143140 16 H 4.794758 4.377930 6.502175 2.784293 4.995277 17 H 4.333383 4.786450 7.005589 2.661335 5.479959 18 H 4.766804 4.133462 6.780924 3.269549 5.992633 19 C 4.788375 6.073032 5.621632 4.041341 2.399359 20 H 4.548567 5.878425 5.962982 3.450456 2.764746 21 H 5.490819 6.312690 5.726988 4.575363 2.607618 22 H 5.376974 6.975724 6.333572 4.878633 3.245703 11 12 13 14 15 11 O 0.000000 12 O 3.509586 0.000000 13 O 2.244798 4.135671 0.000000 14 O 3.332137 2.273958 4.843363 0.000000 15 C 2.659546 4.968576 1.463567 5.712398 0.000000 16 H 2.833704 4.590745 2.088240 5.594204 1.094147 17 H 2.496990 5.457181 2.110748 5.800668 1.094304 18 H 3.689140 5.786438 2.004223 6.672597 1.094891 19 C 3.458557 2.706885 5.285677 1.453212 5.818408 20 H 2.638015 2.963348 4.630687 2.067382 4.970367 21 H 4.099497 2.470995 5.683339 2.105188 6.159992 22 H 4.206735 3.716547 6.183028 2.006222 6.703225 16 17 18 19 20 16 H 0.000000 17 H 1.803458 0.000000 18 H 1.815203 1.817709 0.000000 19 C 5.504896 5.803461 6.864347 0.000000 20 H 4.662704 4.852645 6.047887 1.098691 0.000000 21 H 5.676369 6.284023 7.174178 1.094581 1.810443 22 H 6.449168 6.565607 7.765724 1.093849 1.816806 21 22 21 H 0.000000 22 H 1.816156 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2810420 0.7799296 0.5660447 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3859158187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000134 -0.000012 -0.000107 Rot= 1.000000 -0.000009 0.000007 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.193159344592 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.12D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.76D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.08D-04 Max=3.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.61D-05 Max=9.38D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.18D-05 Max=2.53D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.55D-06 Max=3.42D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.80D-07 Max=4.56D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.53D-07 Max=9.43D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 11 RMS=1.94D-08 Max=1.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=1.70D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001813834 -0.005525893 0.005767611 2 6 0.017458841 -0.009406839 -0.003803994 3 6 0.004151630 0.003901767 -0.001035225 4 6 0.004419200 0.008887093 -0.002197076 5 1 0.001810997 -0.000839556 -0.000625758 6 1 0.001286315 0.000463713 0.000041300 7 1 0.000426822 0.001443357 -0.001131816 8 1 -0.000763365 -0.001602744 0.001329517 9 6 -0.004937356 0.000910212 0.001269686 10 6 0.003788411 -0.003486370 -0.000891051 11 8 -0.005284281 0.001130973 0.000645290 12 8 -0.005323448 0.000753301 0.002134916 13 8 -0.007913228 0.002854841 -0.000626467 14 8 -0.002577445 -0.001594128 0.001594882 15 6 -0.004903694 0.003159284 -0.002251708 16 1 -0.000283713 0.000185351 -0.000178110 17 1 -0.000441086 0.000308459 -0.000235362 18 1 -0.000428793 0.000312172 -0.000248152 19 6 -0.001862655 -0.001464923 0.000414272 20 1 -0.000145167 -0.000087962 -0.000016051 21 1 -0.000150737 -0.000189884 0.000031055 22 1 -0.000141083 -0.000112224 0.000012242 ------------------------------------------------------------------- Cartesian Forces: Max 0.017458841 RMS 0.003635630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.001917280 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17332 NET REACTION COORDINATE UP TO THIS POINT = 3.29510 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767639 2.467245 0.184218 2 6 0 -1.191268 1.182583 -0.504326 3 6 0 0.396753 0.951752 -0.763066 4 6 0 0.542788 2.173796 0.126408 5 1 0 -1.816543 1.288209 -1.408298 6 1 0 0.593541 1.170975 -1.841404 7 1 0 1.448682 2.574167 0.523400 8 1 0 -1.366754 3.265003 0.554547 9 6 0 1.258471 -0.259708 -0.441603 10 6 0 -1.622243 0.042103 0.372519 11 8 0 1.058304 -1.427622 -0.678085 12 8 0 -1.371836 -0.185325 1.528953 13 8 0 2.486413 0.131091 0.075784 14 8 0 -2.218047 -0.871180 -0.467268 15 6 0 3.417934 -0.935557 0.443103 16 1 0 3.042824 -1.432051 1.343102 17 1 0 3.526266 -1.647503 -0.380915 18 1 0 4.341571 -0.379895 0.635221 19 6 0 -2.231393 -2.247677 -0.001544 20 1 0 -1.213815 -2.644520 -0.120859 21 1 0 -2.558081 -2.299134 1.041860 22 1 0 -2.940042 -2.730937 -0.680342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517864 0.000000 3 C 2.133044 1.625435 0.000000 4 C 1.344126 2.094583 1.518513 0.000000 5 H 2.241971 1.104215 2.329851 2.950598 0.000000 6 H 2.763380 2.230124 1.117853 2.209187 2.451495 7 H 2.244673 3.156273 2.322451 1.067025 4.005851 8 H 1.064190 2.342751 3.193304 2.240622 2.821841 9 C 3.454424 2.843476 1.521030 2.599380 3.575787 10 C 2.578201 1.501763 2.488646 3.048286 2.182164 11 O 4.387211 3.450208 2.471092 3.726014 4.021653 12 O 3.034715 2.457234 3.110338 3.346397 3.316098 13 O 4.007271 3.868785 2.396629 2.820085 4.696472 14 O 3.697729 2.296430 3.201212 4.152896 2.389498 15 C 5.400472 5.160317 3.760893 4.246744 5.981017 16 H 5.573791 5.308185 4.137651 4.553313 6.211558 17 H 5.973956 5.502703 4.086076 4.874510 6.182194 18 H 5.866314 5.861076 4.392048 4.605538 6.699322 19 C 4.940403 3.619577 4.209919 5.221291 3.827995 20 H 5.140261 3.846332 3.992434 5.134488 4.181762 21 H 5.163294 4.047373 4.749428 5.519108 4.407060 22 H 5.699816 4.290086 4.970236 6.069379 4.236237 6 7 8 9 10 6 H 0.000000 7 H 2.879671 0.000000 8 H 3.737417 2.899122 0.000000 9 C 2.109130 2.999709 4.506407 0.000000 10 C 3.329490 3.983050 3.238131 3.008720 0.000000 11 O 2.884792 4.196459 5.424114 1.208311 3.232521 12 O 4.130564 4.072008 3.585283 3.287421 1.204893 13 O 2.887894 2.691814 4.989740 1.388616 4.120318 14 O 3.736799 5.128035 4.344745 3.529976 1.376340 15 C 4.199243 4.025240 6.367916 2.429559 5.134606 16 H 4.787046 4.388961 6.490648 2.782710 4.987786 17 H 4.321773 4.791308 6.996389 2.659428 5.470793 18 H 4.752536 4.136157 6.773239 3.267951 5.984494 19 C 4.801304 6.088407 5.607716 4.040399 2.398767 20 H 4.559036 5.893950 5.949960 3.449986 2.761915 21 H 5.503416 6.330246 5.711073 4.574493 2.608678 22 H 5.390658 6.989565 6.320719 4.877652 3.245746 11 12 13 14 15 11 O 0.000000 12 O 3.509971 0.000000 13 O 2.244415 4.134961 0.000000 14 O 3.329947 2.274065 4.840599 0.000000 15 C 2.658391 4.968281 1.463008 5.709396 0.000000 16 H 2.832585 4.591088 2.087846 5.591850 1.094173 17 H 2.495495 5.456827 2.110277 5.797178 1.094353 18 H 3.688136 5.786159 2.003919 6.669741 1.094886 19 C 3.457211 2.708239 5.284147 1.453211 5.816723 20 H 2.637018 2.965551 4.629727 2.067176 4.969075 21 H 4.098290 2.472373 5.682096 2.105266 6.158783 22 H 4.205403 3.717580 6.181371 2.006334 6.701446 16 17 18 19 20 16 H 0.000000 17 H 1.803434 0.000000 18 H 1.815178 1.817715 0.000000 19 C 5.503698 5.801274 6.862794 0.000000 20 H 4.661785 4.850777 6.046693 1.098720 0.000000 21 H 5.675624 6.282371 7.173147 1.094562 1.810596 22 H 6.447955 6.563279 7.764020 1.093842 1.816687 21 22 21 H 0.000000 22 H 1.816131 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2815797 0.7810646 0.5668259 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5171177555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000104 -0.000005 -0.000101 Rot= 1.000000 -0.000011 0.000003 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194665186200 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.11D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.07D-04 Max=3.71D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.48D-05 Max=9.10D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.15D-05 Max=2.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.48D-06 Max=3.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.68D-07 Max=4.58D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 43 RMS=1.51D-07 Max=9.28D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=1.89D-08 Max=1.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.74D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001808169 -0.005673133 0.005170295 2 6 0.014517897 -0.008078418 -0.002893823 3 6 0.005401509 0.003999247 -0.001304346 4 6 0.004195764 0.008029282 -0.002322121 5 1 0.001483950 -0.000713543 -0.000476456 6 1 0.001148268 0.000432501 -0.000001479 7 1 0.000337059 0.001374142 -0.001000049 8 1 -0.000618311 -0.001489187 0.001192018 9 6 -0.003897490 0.000832076 0.000883968 10 6 0.003878915 -0.003477983 -0.000964613 11 8 -0.005546700 0.001178977 0.000772562 12 8 -0.005188181 0.000732525 0.001941459 13 8 -0.007096671 0.002684791 -0.000223552 14 8 -0.002387056 -0.001708077 0.001439124 15 6 -0.004546308 0.003025531 -0.002067265 16 1 -0.000260773 0.000169960 -0.000166625 17 1 -0.000421546 0.000298793 -0.000224123 18 1 -0.000385398 0.000277692 -0.000227868 19 6 -0.001944218 -0.001500159 0.000431296 20 1 -0.000160507 -0.000112611 -0.000007271 21 1 -0.000161472 -0.000175826 0.000032516 22 1 -0.000156900 -0.000106579 0.000016352 ------------------------------------------------------------------- Cartesian Forces: Max 0.014517897 RMS 0.003281214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000219 at pt 33 Maximum DWI gradient std dev = 0.001872998 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17334 NET REACTION COORDINATE UP TO THIS POINT = 3.46844 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765884 2.461684 0.189017 2 6 0 -1.178263 1.175251 -0.506799 3 6 0 0.402358 0.955688 -0.764468 4 6 0 0.546799 2.181233 0.124080 5 1 0 -1.800906 1.280597 -1.413118 6 1 0 0.606193 1.175908 -1.841783 7 1 0 1.452411 2.589811 0.512521 8 1 0 -1.373492 3.248763 0.567939 9 6 0 1.255117 -0.258903 -0.440926 10 6 0 -1.618461 0.038722 0.371545 11 8 0 1.054157 -1.426727 -0.677468 12 8 0 -1.375575 -0.184810 1.530321 13 8 0 2.481518 0.132993 0.075762 14 8 0 -2.219714 -0.872478 -0.466271 15 6 0 3.413695 -0.932688 0.441185 16 1 0 3.039947 -1.430179 1.341251 17 1 0 3.521514 -1.644108 -0.383442 18 1 0 4.337361 -0.376869 0.632702 19 6 0 -2.233337 -2.249163 -0.001114 20 1 0 -1.215779 -2.645983 -0.120890 21 1 0 -2.560026 -2.301098 1.042248 22 1 0 -2.941967 -2.732144 -0.680125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519581 0.000000 3 C 2.131185 1.616466 0.000000 4 C 1.343878 2.094241 1.520638 0.000000 5 H 2.243452 1.104626 2.319631 2.947176 0.000000 6 H 2.767664 2.228557 1.118325 2.208806 2.447211 7 H 2.245418 3.156016 2.324580 1.066750 4.000775 8 H 1.064078 2.343636 3.191731 2.241461 2.825058 9 C 3.447154 2.825327 1.518917 2.602923 3.557315 10 C 2.575064 1.502318 2.493003 3.056132 2.181872 11 O 4.379850 3.432654 2.471500 3.730585 4.002770 12 O 3.028985 2.457347 3.118948 3.357260 3.315442 13 O 3.997655 3.849632 2.388665 2.817935 4.676849 14 O 3.695898 2.297707 3.210354 4.162603 2.389069 15 C 5.390198 5.140832 3.753361 4.244544 5.960632 16 H 5.564045 5.291205 4.133194 4.554074 6.194249 17 H 5.963809 5.481961 4.078389 4.872344 6.159731 18 H 5.856394 5.842058 4.383154 4.601189 6.679139 19 C 4.937778 3.618772 4.219084 5.231944 3.826220 20 H 5.136800 3.840854 4.000574 5.144775 4.174956 21 H 5.160528 4.048928 4.758845 5.530523 4.408359 22 H 5.697947 4.290504 4.979129 6.079433 4.235728 6 7 8 9 10 6 H 0.000000 7 H 2.873665 0.000000 8 H 3.744682 2.902243 0.000000 9 C 2.107649 3.010508 4.497901 0.000000 10 C 3.337828 3.994770 3.225360 3.001023 0.000000 11 O 2.886175 4.207999 5.413384 1.208367 3.223485 12 O 4.141260 4.090470 3.565895 3.288136 1.204874 13 O 2.877758 2.699217 4.981100 1.387303 4.111715 14 O 3.751489 5.141010 4.332472 3.528678 1.376127 15 C 4.188101 4.032335 6.357496 2.427255 5.125532 16 H 4.779807 4.400839 6.478345 2.780947 4.979836 17 H 4.310260 4.796874 6.986157 2.656813 5.460885 18 H 4.738756 4.139875 6.764853 3.266010 5.976013 19 C 4.814780 6.104443 5.593777 4.040282 2.398200 20 H 4.570328 5.910498 5.936951 3.450493 2.759037 21 H 5.516534 6.348327 5.695067 4.574460 2.609817 22 H 5.404790 7.004011 6.307854 4.877463 3.245824 11 12 13 14 15 11 O 0.000000 12 O 3.510026 0.000000 13 O 2.244425 4.134477 0.000000 14 O 3.327165 2.274167 4.838011 0.000000 15 C 2.657608 4.968163 1.462247 5.706347 0.000000 16 H 2.831714 4.591680 2.087298 5.589473 1.094213 17 H 2.494305 5.456511 2.109632 5.793442 1.094419 18 H 3.687571 5.786211 2.003571 6.666979 1.094885 19 C 3.455644 2.709724 5.283033 1.453210 5.815299 20 H 2.636090 2.968064 4.629404 2.067001 4.968233 21 H 4.096861 2.473826 5.681202 2.105326 6.157854 22 H 4.203942 3.718678 6.180175 2.006425 6.699986 16 17 18 19 20 16 H 0.000000 17 H 1.803396 0.000000 18 H 1.815155 1.817704 0.000000 19 C 5.502745 5.799188 6.861580 0.000000 20 H 4.661249 4.849189 6.046002 1.098744 0.000000 21 H 5.675174 6.280873 7.172471 1.094545 1.810756 22 H 6.447044 6.561130 7.762696 1.093838 1.816561 21 22 21 H 0.000000 22 H 1.816108 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2821873 0.7820947 0.5675659 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6384193343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000077 0.000002 -0.000093 Rot= 1.000000 -0.000013 -0.000001 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.196018337682 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9951 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.71D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.05D-04 Max=3.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.43D-05 Max=8.84D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.13D-05 Max=2.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.43D-06 Max=3.50D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.60D-07 Max=4.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.50D-07 Max=9.17D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.86D-08 Max=1.46D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.76D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001812624 -0.005606390 0.004653603 2 6 0.012090687 -0.006898680 -0.002169740 3 6 0.005960576 0.004018687 -0.001565708 4 6 0.003919627 0.007186915 -0.002397052 5 1 0.001207036 -0.000596132 -0.000351500 6 1 0.001014671 0.000406890 -0.000039455 7 1 0.000262147 0.001284594 -0.000885246 8 1 -0.000484532 -0.001364612 0.001072258 9 6 -0.002988086 0.000815509 0.000502527 10 6 0.003827743 -0.003416743 -0.000983096 11 8 -0.005703461 0.001264430 0.000901174 12 8 -0.004976431 0.000671814 0.001735872 13 8 -0.006216113 0.002482270 0.000151023 14 8 -0.002139498 -0.001810663 0.001274359 15 6 -0.004092440 0.002814867 -0.001839946 16 1 -0.000231046 0.000150822 -0.000151179 17 1 -0.000391399 0.000282286 -0.000207740 18 1 -0.000336446 0.000240790 -0.000203710 19 6 -0.002016623 -0.001528465 0.000447092 20 1 -0.000175330 -0.000137529 0.000001838 21 1 -0.000171259 -0.000160724 0.000033914 22 1 -0.000172447 -0.000099938 0.000020712 ------------------------------------------------------------------- Cartesian Forces: Max 0.012090687 RMS 0.002966062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000124 at pt 33 Maximum DWI gradient std dev = 0.001877474 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17337 NET REACTION COORDINATE UP TO THIS POINT = 3.64180 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763932 2.455675 0.193839 2 6 0 -1.166182 1.168289 -0.508852 3 6 0 0.408901 0.960035 -0.766306 4 6 0 0.550946 2.188607 0.121433 5 1 0 -1.786779 1.273576 -1.417012 6 1 0 0.618542 1.181068 -1.842640 7 1 0 1.455714 2.605941 0.501790 8 1 0 -1.379352 3.232324 0.581395 9 6 0 1.252290 -0.257989 -0.440574 10 6 0 -1.614374 0.035057 0.370458 11 8 0 1.049460 -1.425643 -0.676679 12 8 0 -1.379535 -0.184302 1.531674 13 8 0 2.476798 0.134933 0.076023 14 8 0 -2.221347 -0.874000 -0.465299 15 6 0 3.409511 -0.929763 0.439317 16 1 0 3.037164 -1.428363 1.339413 17 1 0 3.516676 -1.640584 -0.386012 18 1 0 4.333329 -0.373982 0.630229 19 6 0 -2.235574 -2.250842 -0.000618 20 1 0 -1.218151 -2.647930 -0.120807 21 1 0 -2.562312 -2.303082 1.042698 22 1 0 -2.944307 -2.733393 -0.679826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520836 0.000000 3 C 2.129402 1.609515 0.000000 4 C 1.343679 2.094477 1.522381 0.000000 5 H 2.244642 1.104980 2.311436 2.944326 0.000000 6 H 2.771841 2.228092 1.118615 2.208458 2.444440 7 H 2.245940 3.156355 2.326562 1.066511 3.996344 8 H 1.064014 2.343996 3.190211 2.242089 2.827777 9 C 3.439710 2.808547 1.516901 2.606447 3.540489 10 C 2.571738 1.502757 2.498291 3.064050 2.181445 11 O 4.371592 3.415511 2.471802 3.734742 3.984736 12 O 3.022953 2.457391 3.128694 3.368417 3.314514 13 O 3.987739 3.831607 2.380443 2.815767 4.658729 14 O 3.693948 2.299177 3.220635 4.172460 2.388867 15 C 5.379505 5.122286 3.745467 4.242248 5.941556 16 H 5.553956 5.275112 4.128712 4.554912 6.178089 17 H 5.953081 5.462053 4.070149 4.869883 6.138560 18 H 5.846321 5.824150 4.373905 4.596972 6.660432 19 C 4.935063 3.618337 4.229570 5.242928 3.824802 20 H 5.133430 3.836250 4.010160 5.155626 4.169136 21 H 5.157567 4.050544 4.769542 5.542236 4.409547 22 H 5.695941 4.291164 4.989278 6.089737 4.235459 6 7 8 9 10 6 H 0.000000 7 H 2.868357 0.000000 8 H 3.751690 2.904530 0.000000 9 C 2.106729 3.021841 4.489125 0.000000 10 C 3.346200 4.006511 3.212825 2.993562 0.000000 11 O 2.887922 4.219893 5.401716 1.208430 3.213433 12 O 4.152414 4.109107 3.546317 3.289635 1.204861 13 O 2.868585 2.707355 4.971834 1.385886 4.102969 14 O 3.766342 5.154224 4.320465 3.527922 1.375969 15 C 4.177611 4.040102 6.346366 2.424683 5.116154 16 H 4.773292 4.413412 6.465463 2.779191 4.971647 17 H 4.299147 4.802992 6.975113 2.653675 5.450476 18 H 4.725770 4.144527 6.755927 3.263874 5.967408 19 C 4.828771 6.120978 5.580050 4.041067 2.397691 20 H 4.582508 5.927930 5.924227 3.452123 2.756221 21 H 5.530127 6.366759 5.679165 4.575335 2.611013 22 H 5.419320 7.018896 6.295200 4.878145 3.245941 11 12 13 14 15 11 O 0.000000 12 O 3.509668 0.000000 13 O 2.244828 4.134264 0.000000 14 O 3.323728 2.274254 4.835653 0.000000 15 C 2.657289 4.968292 1.461339 5.703332 0.000000 16 H 2.831184 4.592591 2.086638 5.587149 1.094266 17 H 2.493561 5.456296 2.108858 5.789546 1.094495 18 H 3.687519 5.786657 2.003208 6.664380 1.094887 19 C 3.453905 2.711330 5.282447 1.453212 5.814274 20 H 2.635345 2.970893 4.629873 2.066859 4.968008 21 H 4.095247 2.475336 5.680758 2.105372 6.157332 22 H 4.202427 3.719827 6.179562 2.006499 6.698998 16 17 18 19 20 16 H 0.000000 17 H 1.803347 0.000000 18 H 1.815132 1.817676 0.000000 19 C 5.502175 5.797355 6.860835 0.000000 20 H 4.661255 4.848059 6.045976 1.098760 0.000000 21 H 5.675148 6.279666 7.172267 1.094529 1.810919 22 H 6.446583 6.559334 7.761897 1.093838 1.816431 21 22 21 H 0.000000 22 H 1.816088 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2828393 0.7830003 0.5682530 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.7477571317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000053 0.000008 -0.000083 Rot= 1.000000 -0.000016 -0.000004 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.197234492801 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.04D-04 Max=3.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.39D-05 Max=8.61D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.12D-05 Max=2.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.40D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.55D-07 Max=4.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.49D-07 Max=9.09D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.78D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001819410 -0.005361987 0.004215894 2 6 0.010126299 -0.005877469 -0.001608293 3 6 0.005986978 0.003944864 -0.001803356 4 6 0.003608221 0.006379280 -0.002426306 5 1 0.000978784 -0.000490339 -0.000250439 6 1 0.000882838 0.000381771 -0.000072797 7 1 0.000203713 0.001177225 -0.000788182 8 1 -0.000366651 -0.001236407 0.000968870 9 6 -0.002235061 0.000860661 0.000152639 10 6 0.003662623 -0.003304172 -0.000960909 11 8 -0.005746173 0.001396198 0.001022732 12 8 -0.004704144 0.000578518 0.001521735 13 8 -0.005324783 0.002254860 0.000471404 14 8 -0.001845271 -0.001894588 0.001104038 15 6 -0.003575783 0.002542187 -0.001583966 16 1 -0.000196935 0.000129329 -0.000132735 17 1 -0.000352805 0.000259988 -0.000187149 18 1 -0.000285554 0.000204078 -0.000177175 19 6 -0.002079214 -0.001545600 0.000462593 20 1 -0.000189285 -0.000161479 0.000010981 21 1 -0.000179900 -0.000144871 0.000035297 22 1 -0.000187308 -0.000092047 0.000025124 ------------------------------------------------------------------- Cartesian Forces: Max 0.010126299 RMS 0.002678734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 28 Maximum DWI gradient std dev = 0.001959327 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17339 NET REACTION COORDINATE UP TO THIS POINT = 3.81519 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761758 2.449357 0.198727 2 6 0 -1.154871 1.161679 -0.510539 3 6 0 0.415998 0.964734 -0.768624 4 6 0 0.555185 2.195871 0.118469 5 1 0 -1.774016 1.267186 -1.420042 6 1 0 0.630408 1.186434 -1.844021 7 1 0 1.458683 2.622279 0.491114 8 1 0 -1.384301 3.215824 0.595002 9 6 0 1.249961 -0.256880 -0.440575 10 6 0 -1.610071 0.031138 0.369286 11 8 0 1.044236 -1.424295 -0.675695 12 8 0 -1.383681 -0.183832 1.532990 13 8 0 2.472339 0.136879 0.076575 14 8 0 -2.222881 -0.875762 -0.464373 15 6 0 3.405494 -0.926860 0.437554 16 1 0 3.034569 -1.426657 1.337646 17 1 0 3.511885 -1.637012 -0.388557 18 1 0 4.329564 -0.371282 0.627866 19 6 0 -2.238139 -2.252725 -0.000046 20 1 0 -1.220990 -2.650436 -0.120582 21 1 0 -2.564976 -2.305060 1.043219 22 1 0 -2.947125 -2.734661 -0.679429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521746 0.000000 3 C 2.127671 1.604065 0.000000 4 C 1.343517 2.095113 1.523813 0.000000 5 H 2.245575 1.105290 2.304774 2.941879 0.000000 6 H 2.775954 2.228455 1.118750 2.208164 2.442854 7 H 2.246275 3.157107 2.328430 1.066300 3.992384 8 H 1.063985 2.344008 3.188723 2.242542 2.830101 9 C 3.432119 2.792924 1.515075 2.609834 3.525134 10 C 2.568367 1.503137 2.504276 3.072021 2.180914 11 O 4.362501 3.398619 2.471999 3.738378 3.967451 12 O 3.016742 2.457390 3.139343 3.379802 3.313339 13 O 3.977670 3.814652 2.372392 2.813660 4.642088 14 O 3.692018 2.300857 3.231668 4.182378 2.388935 15 C 5.368601 5.104685 3.737657 4.239991 5.923835 16 H 5.543711 5.259913 4.124566 4.555925 6.163127 17 H 5.941999 5.442993 4.061780 4.867253 6.118748 18 H 5.836243 5.807320 4.364759 4.593005 6.643206 19 C 4.932422 3.618319 4.241132 5.254209 3.823816 20 H 5.130374 3.832579 4.021087 5.167072 4.164396 21 H 5.154537 4.052264 4.781269 5.554183 4.410693 22 H 5.693947 4.292105 5.000408 6.100243 4.235502 6 7 8 9 10 6 H 0.000000 7 H 2.863659 0.000000 8 H 3.758498 2.906139 0.000000 9 C 2.106339 3.033343 4.480115 0.000000 10 C 3.354576 4.018222 3.200648 2.986405 0.000000 11 O 2.890008 4.231781 5.389172 1.208495 3.202440 12 O 4.163939 4.127808 3.526682 3.291863 1.204854 13 O 2.860588 2.715981 4.962090 1.384449 4.094256 14 O 3.781183 5.167510 4.308895 3.527636 1.375860 15 C 4.168057 4.048374 6.334726 2.422046 5.106693 16 H 4.767729 4.426502 6.452175 2.777639 4.963424 17 H 4.288722 4.809472 6.963480 2.650240 5.439806 18 H 4.713858 4.149948 6.746604 3.261688 5.958865 19 C 4.843203 6.137866 5.566701 4.042808 2.397271 20 H 4.595594 5.946120 5.911999 3.455011 2.753578 21 H 5.544111 6.385399 5.663485 4.577164 2.612250 22 H 5.434152 7.034069 6.282903 4.879752 3.246099 11 12 13 14 15 11 O 0.000000 12 O 3.508820 0.000000 13 O 2.245585 4.134355 0.000000 14 O 3.319578 2.274309 4.833545 0.000000 15 C 2.657500 4.968728 1.460351 5.700411 0.000000 16 H 2.831073 4.593877 2.085917 5.584939 1.094325 17 H 2.493389 5.456248 2.108007 5.785568 1.094576 18 H 3.688019 5.787534 2.002857 6.661983 1.094893 19 C 3.452069 2.713046 5.282488 1.453224 5.813777 20 H 2.634924 2.974038 4.631271 2.066747 4.968560 21 H 4.093510 2.476882 5.680846 2.105411 6.157335 22 H 4.200957 3.721006 6.179634 2.006560 6.698624 16 17 18 19 20 16 H 0.000000 17 H 1.803291 0.000000 18 H 1.815107 1.817632 0.000000 19 C 5.502114 5.795931 6.860672 0.000000 20 H 4.661958 4.847571 6.046765 1.098769 0.000000 21 H 5.675666 6.278894 7.172635 1.094515 1.811081 22 H 6.446715 6.558068 7.761751 1.093839 1.816300 21 22 21 H 0.000000 22 H 1.816070 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2835187 0.7837673 0.5688800 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8441061503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000031 0.000009 -0.000071 Rot= 1.000000 -0.000017 -0.000008 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198325378466 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.67D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=3.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.36D-05 Max=8.40D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.38D-06 Max=3.54D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.51D-07 Max=4.59D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.48D-07 Max=9.03D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001820773 -0.004991971 0.003844044 2 6 0.008525634 -0.004998369 -0.001172920 3 6 0.005659002 0.003782221 -0.002002908 4 6 0.003278467 0.005615466 -0.002420537 5 1 0.000792307 -0.000397062 -0.000170390 6 1 0.000752997 0.000353719 -0.000101859 7 1 0.000160549 0.001057573 -0.000707107 8 1 -0.000265564 -0.001110097 0.000879164 9 6 -0.001632646 0.000952783 -0.000142641 10 6 0.003414940 -0.003146836 -0.000911696 11 8 -0.005676503 0.001568029 0.001128587 12 8 -0.004387346 0.000461217 0.001303782 13 8 -0.004463229 0.002011450 0.000721539 14 8 -0.001516882 -0.001955378 0.000929519 15 6 -0.003034643 0.002228517 -0.001315183 16 1 -0.000161400 0.000107056 -0.000112512 17 1 -0.000308825 0.000233428 -0.000163628 18 1 -0.000236003 0.000169513 -0.000149689 19 6 -0.002131119 -0.001546858 0.000478252 20 1 -0.000202126 -0.000183468 0.000020004 21 1 -0.000187270 -0.000128202 0.000036691 22 1 -0.000201113 -0.000082731 0.000029490 ------------------------------------------------------------------- Cartesian Forces: Max 0.008525634 RMS 0.002411888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 27 Maximum DWI gradient std dev = 0.002109822 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17340 NET REACTION COORDINATE UP TO THIS POINT = 3.98859 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759340 2.442851 0.203726 2 6 0 -1.144207 1.155396 -0.511900 3 6 0 0.423340 0.969718 -0.771459 4 6 0 0.559482 2.202992 0.115177 5 1 0 -1.762473 1.261448 -1.422274 6 1 0 0.641605 1.191944 -1.845979 7 1 0 1.461424 2.638572 0.480370 8 1 0 -1.388327 3.199354 0.608864 9 6 0 1.248083 -0.255492 -0.440931 10 6 0 -1.605635 0.026996 0.368047 11 8 0 1.038517 -1.422601 -0.674498 12 8 0 -1.387977 -0.183437 1.534244 13 8 0 2.468203 0.138805 0.077408 14 8 0 -2.224251 -0.877783 -0.463517 15 6 0 3.401732 -0.924054 0.435949 16 1 0 3.032234 -1.425106 1.336004 17 1 0 3.507259 -1.633471 -0.391009 18 1 0 4.326127 -0.368796 0.625667 19 6 0 -2.241071 -2.254821 0.000616 20 1 0 -1.224362 -2.653575 -0.120185 21 1 0 -2.568066 -2.306995 1.043824 22 1 0 -2.950492 -2.735918 -0.678915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522427 0.000000 3 C 2.125991 1.599702 0.000000 4 C 1.343378 2.096005 1.524999 0.000000 5 H 2.246300 1.105568 2.299227 2.939683 0.000000 6 H 2.780055 2.229400 1.118757 2.207962 2.442120 7 H 2.246471 3.158120 2.330186 1.066112 3.988739 8 H 1.063982 2.343815 3.187272 2.242860 2.832134 9 C 3.424382 2.778254 1.513470 2.612962 3.511067 10 C 2.565068 1.503499 2.510764 3.080037 2.180303 11 O 4.352619 3.381832 2.472051 3.741388 3.950802 12 O 3.010457 2.457357 3.150699 3.391370 3.311939 13 O 3.967571 3.798716 2.364838 2.811674 4.626877 14 O 3.690229 2.302749 3.243119 4.192282 2.389302 15 C 5.357658 5.088034 3.730285 4.237888 5.907489 16 H 5.533460 5.245607 4.121033 4.557194 6.149381 17 H 5.930766 5.424807 4.053628 4.864572 6.100340 18 H 5.826266 5.791525 4.356068 4.589369 6.627429 19 C 4.930000 3.618752 4.253567 5.265768 3.823326 20 H 5.127838 3.829899 4.033278 5.179164 4.160818 21 H 5.151533 4.054110 4.793809 5.566320 4.411849 22 H 5.692087 4.293354 5.012289 6.110918 4.235907 6 7 8 9 10 6 H 0.000000 7 H 2.859499 0.000000 8 H 3.765179 2.907244 0.000000 9 C 2.106430 3.044653 4.470871 0.000000 10 C 3.362900 4.029863 3.188898 2.979589 0.000000 11 O 2.892361 4.243311 5.375784 1.208559 3.190575 12 O 4.175737 4.146501 3.507078 3.294742 1.204854 13 O 2.853941 2.724852 4.951992 1.383053 4.085722 14 O 3.795800 5.180721 4.297885 3.527727 1.375794 15 C 4.159681 4.056978 6.322741 2.419524 5.097335 16 H 4.763305 4.439936 6.438611 2.776452 4.955337 17 H 4.279238 4.816128 6.951453 2.646733 5.429088 18 H 4.703259 4.155947 6.736984 3.259574 5.950530 19 C 4.857974 6.154991 5.553842 4.045550 2.396971 20 H 4.609578 5.964975 5.900438 3.459287 2.751218 21 H 5.558374 6.404131 5.648084 4.579973 2.613515 22 H 5.449155 7.049403 6.271059 4.882333 3.246300 11 12 13 14 15 11 O 0.000000 12 O 3.507413 0.000000 13 O 2.246631 4.134772 0.000000 14 O 3.314663 2.274317 4.831684 0.000000 15 C 2.658275 4.969515 1.459348 5.697619 0.000000 16 H 2.831436 4.595575 2.085189 5.582872 1.094386 17 H 2.493897 5.456422 2.107134 5.781568 1.094654 18 H 3.689080 5.788856 2.002530 6.659792 1.094902 19 C 3.450227 2.714851 5.283237 1.453250 5.813921 20 H 2.634992 2.977497 4.633731 2.066661 4.970038 21 H 4.091727 2.478431 5.681540 2.105453 6.157964 22 H 4.199644 3.722188 6.180477 2.006611 6.698994 16 17 18 19 20 16 H 0.000000 17 H 1.803230 0.000000 18 H 1.815083 1.817574 0.000000 19 C 5.502674 5.795062 6.861185 0.000000 20 H 4.663500 4.847907 6.048507 1.098769 0.000000 21 H 5.676835 6.278691 7.173657 1.094501 1.811236 22 H 6.447568 6.557502 7.762369 1.093844 1.816172 21 22 21 H 0.000000 22 H 1.816055 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842183 0.7843854 0.5694426 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9271715927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= 0.000011 0.000007 -0.000059 Rot= 1.000000 -0.000019 -0.000012 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.199300482410 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.69D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.03D-04 Max=3.71D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.35D-05 Max=8.22D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.54D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.36D-06 Max=3.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.48D-07 Max=4.60D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.48D-07 Max=8.99D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.48D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001810664 -0.004548570 0.003521174 2 6 0.007189769 -0.004235557 -0.000828749 3 6 0.005127400 0.003548375 -0.002152531 4 6 0.002944829 0.004899965 -0.002391171 5 1 0.000639055 -0.000315675 -0.000107403 6 1 0.000627304 0.000321313 -0.000126607 7 1 0.000129791 0.000932537 -0.000639156 8 1 -0.000179944 -0.000989035 0.000800164 9 6 -0.001158332 0.001069051 -0.000368556 10 6 0.003113625 -0.002954253 -0.000846237 11 8 -0.005503004 0.001761383 0.001211244 12 8 -0.004040220 0.000327864 0.001087888 13 8 -0.003656875 0.001762732 0.000895215 14 8 -0.001167152 -0.001990899 0.000750921 15 6 -0.002504753 0.001896198 -0.001048286 16 1 -0.000127398 0.000085459 -0.000091766 17 1 -0.000262803 0.000204284 -0.000138554 18 1 -0.000190229 0.000138082 -0.000122394 19 6 -0.002171255 -0.001528085 0.000494031 20 1 -0.000213672 -0.000202737 0.000028866 21 1 -0.000193282 -0.000110446 0.000038091 22 1 -0.000213517 -0.000071986 0.000033816 ------------------------------------------------------------------- Cartesian Forces: Max 0.007189769 RMS 0.002162559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 26 Maximum DWI gradient std dev = 0.002315219 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17340 NET REACTION COORDINATE UP TO THIS POINT = 4.16199 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756659 2.436251 0.208878 2 6 0 -1.134117 1.149429 -0.512955 3 6 0 0.430692 0.974918 -0.774831 4 6 0 0.563810 2.209936 0.111535 5 1 0 -1.752050 1.256384 -1.423758 6 1 0 0.651949 1.197499 -1.848562 7 1 0 1.464041 2.654604 0.469436 8 1 0 -1.391421 3.182978 0.623078 9 6 0 1.246616 -0.253747 -0.441618 10 6 0 -1.601137 0.022659 0.366757 11 8 0 1.032346 -1.420478 -0.673075 12 8 0 -1.392394 -0.183152 1.535413 13 8 0 2.464443 0.140685 0.078499 14 8 0 -2.225381 -0.880079 -0.462763 15 6 0 3.398289 -0.921412 0.434544 16 1 0 3.030195 -1.423741 1.334534 17 1 0 3.502895 -1.630035 -0.393303 18 1 0 4.323052 -0.366546 0.623686 19 6 0 -2.244416 -2.257129 0.001383 20 1 0 -1.228344 -2.657425 -0.119581 21 1 0 -2.571634 -2.308834 1.044531 22 1 0 -2.954486 -2.737125 -0.678260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522966 0.000000 3 C 2.124377 1.596139 0.000000 4 C 1.343255 2.097050 1.525986 0.000000 5 H 2.246862 1.105822 2.294491 2.937617 0.000000 6 H 2.784196 2.230738 1.118659 2.207890 2.441954 7 H 2.246570 3.159283 2.331814 1.065945 3.985278 8 H 1.063995 2.343522 3.185871 2.243081 2.833965 9 C 3.416482 2.764396 1.512078 2.615710 3.498156 10 C 2.561932 1.503866 2.517607 3.088092 2.179632 11 O 4.341974 3.365059 2.471895 3.743667 3.934714 12 O 3.004185 2.457294 3.162593 3.403092 3.310334 13 O 3.957540 3.783783 2.358020 2.809857 4.613065 14 O 3.688671 2.304839 3.254708 4.202095 2.389985 15 C 5.346814 5.072360 3.723612 4.236029 5.892543 16 H 5.523306 5.232200 4.118301 4.558771 6.136865 17 H 5.919554 5.407552 4.045958 4.861940 6.083396 18 H 5.816460 5.776749 4.348085 4.586116 6.613077 19 C 4.927910 3.619661 4.266713 5.277588 3.823379 20 H 5.126004 3.828285 4.046686 5.191959 4.158491 21 H 5.148620 4.056082 4.806980 5.578599 4.413042 22 H 5.690455 4.294924 5.024740 6.121731 4.236712 6 7 8 9 10 6 H 0.000000 7 H 2.855830 0.000000 8 H 3.771803 2.907997 0.000000 9 C 2.106949 3.055454 4.461378 0.000000 10 C 3.371096 4.041410 3.177625 2.973141 0.000000 11 O 2.894870 4.254173 5.361573 1.208613 3.177912 12 O 4.187700 4.165140 3.487576 3.298184 1.204861 13 O 2.848781 2.733757 4.941639 1.381738 4.077494 14 O 3.809961 5.193729 4.287537 3.528103 1.375762 15 C 4.152678 4.065762 6.310537 2.417256 5.088233 16 H 4.760152 4.453553 6.424851 2.775744 4.947514 17 H 4.270904 4.822798 6.939197 2.643350 5.418508 18 H 4.694171 4.162342 6.727133 3.257614 5.942517 19 C 4.872954 6.172265 5.541559 4.049333 2.396818 20 H 4.624427 5.984441 5.889690 3.465084 2.749246 21 H 5.572777 6.422860 5.632985 4.583782 2.614785 22 H 5.464179 7.064795 6.259734 4.885942 3.246539 11 12 13 14 15 11 O 0.000000 12 O 3.505390 0.000000 13 O 2.247887 4.135536 0.000000 14 O 3.308934 2.274265 4.830049 0.000000 15 C 2.659619 4.970672 1.458384 5.694957 0.000000 16 H 2.832297 4.597685 2.084497 5.580943 1.094445 17 H 2.495156 5.456856 2.106284 5.777579 1.094724 18 H 3.690679 5.790613 2.002234 6.657782 1.094914 19 C 3.448485 2.716721 5.284772 1.453293 5.814799 20 H 2.635737 2.981266 4.637384 2.066596 4.972577 21 H 4.089990 2.479939 5.682907 2.105508 6.159302 22 H 4.198620 3.723339 6.182173 2.006652 6.700216 16 17 18 19 20 16 H 0.000000 17 H 1.803170 0.000000 18 H 1.815061 1.817506 0.000000 19 C 5.503939 5.794878 6.862449 0.000000 20 H 4.666002 4.849235 6.051328 1.098760 0.000000 21 H 5.678730 6.279176 7.175395 1.094487 1.811381 22 H 6.449241 6.557791 7.763843 1.093851 1.816051 21 22 21 H 0.000000 22 H 1.816044 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2849382 0.7848463 0.5699382 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9970784294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000009 0.000002 -0.000045 Rot= 1.000000 -0.000020 -0.000016 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200168516510 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9950 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.18D-03 Max=1.70D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.02D-04 Max=3.69D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.33D-05 Max=8.08D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.55D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=3.59D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.46D-07 Max=4.69D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.48D-07 Max=8.98D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001785530 -0.004074252 0.003232272 2 6 0.006043749 -0.003565615 -0.000549421 3 6 0.004500487 0.003265039 -0.002243997 4 6 0.002618335 0.004237016 -0.002346578 5 1 0.000511413 -0.000244881 -0.000057673 6 1 0.000508648 0.000284781 -0.000146589 7 1 0.000108126 0.000808792 -0.000581484 8 1 -0.000107775 -0.000874911 0.000729218 9 6 -0.000786600 0.001185676 -0.000520244 10 6 0.002782914 -0.002736909 -0.000772166 11 8 -0.005237875 0.001951389 0.001265632 12 8 -0.003674909 0.000184972 0.000880500 13 8 -0.002919502 0.001520932 0.000993621 14 8 -0.000808422 -0.002000565 0.000568270 15 6 -0.002014801 0.001565270 -0.000795162 16 1 -0.000097460 0.000065702 -0.000071620 17 1 -0.000217864 0.000174141 -0.000113221 18 1 -0.000149704 0.000109892 -0.000096085 19 6 -0.002198470 -0.001486429 0.000509533 20 1 -0.000223784 -0.000218709 0.000037576 21 1 -0.000197861 -0.000091333 0.000039456 22 1 -0.000224174 -0.000059999 0.000038163 ------------------------------------------------------------------- Cartesian Forces: Max 0.006043749 RMS 0.001930346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 25 Maximum DWI gradient std dev = 0.002569116 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17340 NET REACTION COORDINATE UP TO THIS POINT = 4.33539 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753702 2.429632 0.214212 2 6 0 -1.124587 1.143786 -0.513705 3 6 0 0.437875 0.980265 -0.778739 4 6 0 0.568150 2.216673 0.107514 5 1 0 -1.742700 1.252027 -1.424520 6 1 0 0.661272 1.202975 -1.851807 7 1 0 1.466619 2.670209 0.458196 8 1 0 -1.393558 3.166762 0.637723 9 6 0 1.245530 -0.251586 -0.442591 10 6 0 -1.596645 0.018158 0.365429 11 8 0 1.025780 -1.417859 -0.671421 12 8 0 -1.396897 -0.183019 1.536476 13 8 0 2.461108 0.142504 0.079811 14 8 0 -2.226193 -0.882664 -0.462151 15 6 0 3.395200 -0.918989 0.433378 16 1 0 3.028451 -1.422581 1.333274 17 1 0 3.498863 -1.626778 -0.395378 18 1 0 4.320355 -0.364557 0.621978 19 6 0 -2.248225 -2.259639 0.002275 20 1 0 -1.233018 -2.662063 -0.118722 21 1 0 -2.575739 -2.310501 1.045356 22 1 0 -2.959193 -2.738232 -0.677433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523424 0.000000 3 C 2.122846 1.593194 0.000000 4 C 1.343142 2.098179 1.526801 0.000000 5 H 2.247290 1.106058 2.290370 2.935591 0.000000 6 H 2.788419 2.232333 1.118472 2.207984 2.442143 7 H 2.246605 3.160523 2.333289 1.065796 3.981908 8 H 1.064019 2.343195 3.184538 2.243231 2.835658 9 C 3.408409 2.751285 1.510880 2.617969 3.486338 10 C 2.559028 1.504245 2.524687 3.096179 2.178917 11 O 4.330599 3.348279 2.471467 3.745129 3.919174 12 O 2.998004 2.457195 3.174876 3.414947 3.308540 13 O 3.947661 3.769885 2.352110 2.808244 4.600658 14 O 3.687411 2.307096 3.266188 4.211740 2.390988 15 C 5.336168 5.057715 3.717817 4.234475 5.879040 16 H 5.513305 5.219703 4.116474 4.560674 6.125589 17 H 5.908500 5.391318 4.038971 4.859434 6.068000 18 H 5.806878 5.763008 4.340991 4.583282 6.600161 19 C 4.926234 3.621064 4.280432 5.289652 3.824016 20 H 5.125031 3.827826 4.061288 5.205521 4.157521 21 H 5.145821 4.058154 4.820615 5.590965 4.414278 22 H 5.689116 4.296819 5.037614 6.132648 4.237943 6 7 8 9 10 6 H 0.000000 7 H 2.852626 0.000000 8 H 3.778432 2.908506 0.000000 9 C 2.107841 3.065483 4.451625 0.000000 10 C 3.379070 4.052847 3.166875 2.967089 0.000000 11 O 2.897403 4.264115 5.346569 1.208654 3.164540 12 O 4.199702 4.183697 3.468256 3.302094 1.204875 13 O 2.845199 2.742531 4.931111 1.380522 4.069693 14 O 3.823413 5.206419 4.277949 3.528668 1.375754 15 C 4.147187 4.074602 6.298200 2.415332 5.079506 16 H 4.758343 4.467216 6.410930 2.775561 4.940037 17 H 4.263872 4.829358 6.926839 2.640245 5.408220 18 H 4.686753 4.168986 6.717088 3.255859 5.934912 19 C 4.887994 6.189615 5.529926 4.054196 2.396831 20 H 4.640090 6.004498 5.879896 3.472533 2.747765 21 H 5.587156 6.441497 5.618196 4.588596 2.616023 22 H 5.479054 7.080163 6.248984 4.890629 3.246811 11 12 13 14 15 11 O 0.000000 12 O 3.502713 0.000000 13 O 2.249277 4.136670 0.000000 14 O 3.302356 2.274147 4.828610 0.000000 15 C 2.661504 4.972190 1.457500 5.692394 0.000000 16 H 2.833640 4.600164 2.083877 5.579099 1.094497 17 H 2.497195 5.457560 2.105493 5.773597 1.094782 18 H 3.692770 5.792774 2.001963 6.655904 1.094932 19 C 3.446965 2.718618 5.287166 1.453355 5.816480 20 H 2.637364 2.985330 4.642367 2.066543 4.976296 21 H 4.088407 2.481339 5.685010 2.105583 6.161407 22 H 4.198027 3.724416 6.184798 2.006681 6.702377 16 17 18 19 20 16 H 0.000000 17 H 1.803115 0.000000 18 H 1.815041 1.817433 0.000000 19 C 5.505954 5.795486 6.864518 0.000000 20 H 4.669553 4.851706 6.055338 1.098740 0.000000 21 H 5.681394 6.280444 7.177887 1.094473 1.811512 22 H 6.451803 6.559068 7.766249 1.093860 1.815941 21 22 21 H 0.000000 22 H 1.816038 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2856820 0.7851441 0.5703649 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0541641636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000031 -0.000006 -0.000030 Rot= 1.000000 -0.000020 -0.000020 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.200938166223 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.72D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.01D-04 Max=3.68D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.33D-05 Max=7.96D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.56D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.35D-06 Max=3.62D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.44D-07 Max=4.78D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=8.98D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.50D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001744151 -0.003598485 0.002966510 2 6 0.005041004 -0.002972328 -0.000317677 3 6 0.003848632 0.002952144 -0.002273378 4 6 0.002306463 0.003631875 -0.002290826 5 1 0.000403851 -0.000183413 -0.000018159 6 1 0.000399759 0.000245400 -0.000161188 7 1 0.000092575 0.000691756 -0.000531813 8 1 -0.000047298 -0.000768459 0.000664223 9 6 -0.000496285 0.001282784 -0.000601945 10 6 0.002442376 -0.002504919 -0.000694647 11 8 -0.004894784 0.002112847 0.001289882 12 8 -0.003302125 0.000037566 0.000687829 13 8 -0.002258385 0.001298321 0.001022445 14 8 -0.000452279 -0.001984743 0.000382574 15 6 -0.001584783 0.001251676 -0.000564385 16 1 -0.000073433 0.000048593 -0.000052971 17 1 -0.000176559 0.000144365 -0.000088729 18 1 -0.000115103 0.000084533 -0.000071291 19 6 -0.002211748 -0.001420739 0.000524126 20 1 -0.000232352 -0.000230930 0.000046141 21 1 -0.000200936 -0.000070755 0.000040706 22 1 -0.000232742 -0.000047087 0.000042572 ------------------------------------------------------------------- Cartesian Forces: Max 0.005041004 RMS 0.001715769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 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 24 Maximum DWI gradient std dev = 0.002871214 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17339 NET REACTION COORDINATE UP TO THIS POINT = 4.50878 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750463 2.423058 0.219749 2 6 0 -1.115641 1.138489 -0.514139 3 6 0 0.444747 0.985690 -0.783161 4 6 0 0.572481 2.223177 0.103081 5 1 0 -1.734420 1.248424 -1.424567 6 1 0 0.669423 1.208233 -1.855726 7 1 0 1.469223 2.685265 0.446545 8 1 0 -1.394706 3.150781 0.652846 9 6 0 1.244799 -0.248975 -0.443790 10 6 0 -1.592223 0.013525 0.364074 11 8 0 1.018901 -1.414699 -0.669536 12 8 0 -1.401447 -0.183086 1.537413 13 8 0 2.458244 0.144257 0.081291 14 8 0 -2.226598 -0.885545 -0.461732 15 6 0 3.392475 -0.916833 0.432482 16 1 0 3.026955 -1.421629 1.332258 17 1 0 3.495198 -1.623769 -0.397175 18 1 0 4.318035 -0.362868 0.620599 19 6 0 -2.252547 -2.262329 0.003311 20 1 0 -1.238473 -2.667555 -0.117554 21 1 0 -2.580441 -2.311894 1.046322 22 1 0 -2.964698 -2.739184 -0.676399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523831 0.000000 3 C 2.121410 1.590764 0.000000 4 C 1.343035 2.099348 1.527454 0.000000 5 H 2.247601 1.106279 2.286744 2.933538 0.000000 6 H 2.792754 2.234094 1.118213 2.208265 2.442534 7 H 2.246596 3.161795 2.334585 1.065664 3.978555 8 H 1.064051 2.342872 3.183289 2.243327 2.837255 9 C 3.400164 2.738920 1.509852 2.619660 3.475611 10 C 2.556411 1.504636 2.531896 3.104291 2.178171 11 O 4.318548 3.331545 2.470714 3.745714 3.904238 12 O 2.991990 2.457053 3.187402 3.426923 3.306572 13 O 3.938007 3.757085 2.347223 2.806864 4.589687 14 O 3.686495 2.309477 3.277334 4.221138 2.392303 15 C 5.325792 5.044160 3.713015 4.233265 5.867028 16 H 5.503470 5.208118 4.115578 4.562887 6.115551 17 H 5.897715 5.376206 4.032805 4.857111 6.054249 18 H 5.797563 5.750351 4.334918 4.580899 6.588716 19 C 4.925033 3.622965 4.294596 5.301934 3.825268 20 H 5.125062 3.828621 4.077064 5.219913 4.158021 21 H 5.143132 4.060274 4.834545 5.603346 4.415531 22 H 5.688115 4.299033 5.050781 6.143635 4.239617 6 7 8 9 10 6 H 0.000000 7 H 2.849870 0.000000 8 H 3.785110 2.908841 0.000000 9 C 2.109046 3.074545 4.441615 0.000000 10 C 3.386721 4.064166 3.156704 2.961460 0.000000 11 O 2.899819 4.272953 5.330835 1.208678 3.150578 12 O 4.211610 4.202163 3.449229 3.306376 1.204897 13 O 2.843231 2.751053 4.920476 1.379417 4.062430 14 O 3.835891 5.218692 4.269222 3.529325 1.375760 15 C 4.143285 4.083406 6.285789 2.413793 5.071238 16 H 4.757875 4.480803 6.396845 2.775887 4.932936 17 H 4.258241 4.835723 6.914481 2.637523 5.398341 18 H 4.681124 4.175780 6.706876 3.254332 5.927784 19 C 4.902930 6.206989 5.519017 4.060163 2.397017 20 H 4.656505 6.025156 5.871198 3.481752 2.746870 21 H 5.601321 6.459962 5.603714 4.594402 2.617177 22 H 5.493609 7.095442 6.238866 4.896438 3.247103 11 12 13 14 15 11 O 0.000000 12 O 3.499368 0.000000 13 O 2.250732 4.138195 0.000000 14 O 3.294913 2.273962 4.827329 0.000000 15 C 2.663863 4.974026 1.456720 5.689866 0.000000 16 H 2.835403 4.602914 2.083351 5.577240 1.094542 17 H 2.499987 5.458509 2.104785 5.769583 1.094825 18 H 3.695278 5.795286 2.001712 6.654085 1.094955 19 C 3.445805 2.720494 5.290490 1.453434 5.819005 20 H 2.640089 2.989659 4.648822 2.066497 4.981289 21 H 4.087101 2.482543 5.687909 2.105684 6.164310 22 H 4.198020 3.725365 6.188426 2.006701 6.705537 16 17 18 19 20 16 H 0.000000 17 H 1.803067 0.000000 18 H 1.815026 1.817360 0.000000 19 C 5.508722 5.796958 6.867426 0.000000 20 H 4.674202 4.855442 6.060630 1.098710 0.000000 21 H 5.684824 6.282562 7.181150 1.094460 1.811624 22 H 6.455273 6.561430 7.769638 1.093872 1.815844 21 22 21 H 0.000000 22 H 1.816039 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2864531 0.7852764 0.5707216 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0988937762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000056 -0.000016 -0.000013 Rot= 1.000000 -0.000019 -0.000024 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.201618290866 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.74D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.00D-04 Max=3.65D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.32D-05 Max=7.87D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.57D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.43D-07 Max=4.87D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=8.99D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001686987 -0.003139238 0.002717139 2 6 0.004157797 -0.002446564 -0.000123105 3 6 0.003215049 0.002626011 -0.002241386 4 6 0.002013693 0.003089837 -0.002224355 5 1 0.000312947 -0.000130389 0.000013301 6 1 0.000302742 0.000204943 -0.000169909 7 1 0.000080814 0.000585155 -0.000488448 8 1 0.000002694 -0.000669982 0.000603629 9 6 -0.000272209 0.001346752 -0.000624600 10 6 0.002107723 -0.002267328 -0.000617157 11 8 -0.004487994 0.002224726 0.001285417 12 8 -0.002931798 -0.000110475 0.000515114 13 8 -0.001678030 0.001105061 0.000989735 14 8 -0.000109504 -0.001944495 0.000196531 15 6 -0.001226246 0.000966990 -0.000361429 16 1 -0.000056362 0.000034612 -0.000036452 17 1 -0.000140677 0.000116061 -0.000065922 18 1 -0.000086576 0.000061513 -0.000048376 19 6 -0.002210385 -0.001331649 0.000537023 20 1 -0.000239311 -0.000239062 0.000054527 21 1 -0.000202456 -0.000048863 0.000041716 22 1 -0.000238898 -0.000033617 0.000047007 ------------------------------------------------------------------- Cartesian Forces: Max 0.004487994 RMS 0.001519370 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 23 Maximum DWI gradient std dev = 0.003224255 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17338 NET REACTION COORDINATE UP TO THIS POINT = 4.68215 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746942 2.416589 0.225495 2 6 0 -1.107327 1.133573 -0.514234 3 6 0 0.451188 0.991119 -0.788044 4 6 0 0.576781 2.229430 0.098211 5 1 0 -1.727231 1.245628 -1.423892 6 1 0 0.676280 1.213131 -1.860301 7 1 0 1.471893 2.699696 0.434392 8 1 0 -1.394834 3.135130 0.668459 9 6 0 1.244402 -0.245907 -0.445146 10 6 0 -1.587928 0.008795 0.362704 11 8 0 1.011816 -1.410987 -0.667428 12 8 0 -1.406002 -0.183406 1.538209 13 8 0 2.455890 0.145955 0.082871 14 8 0 -2.226506 -0.888725 -0.461564 15 6 0 3.390093 -0.914976 0.431881 16 1 0 3.025613 -1.420872 1.331505 17 1 0 3.491902 -1.621072 -0.398641 18 1 0 4.316074 -0.361530 0.619612 19 6 0 -2.257431 -2.265158 0.004514 20 1 0 -1.244796 -2.673957 -0.116015 21 1 0 -2.585799 -2.312888 1.047449 22 1 0 -2.971080 -2.739914 -0.675116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524207 0.000000 3 C 2.120081 1.588784 0.000000 4 C 1.342934 2.100526 1.527951 0.000000 5 H 2.247797 1.106488 2.283548 2.931405 0.000000 6 H 2.797216 2.235952 1.117895 2.208740 2.443026 7 H 2.246557 3.163070 2.335685 1.065549 3.975164 8 H 1.064087 2.342574 3.182135 2.243377 2.838774 9 C 3.391769 2.727337 1.508973 2.620734 3.466010 10 C 2.554125 1.505032 2.539129 3.112416 2.177404 11 O 4.305913 3.314970 2.469609 3.745410 3.890016 12 O 2.986228 2.456860 3.200018 3.439011 3.304447 13 O 3.928646 3.745457 2.343422 2.805736 4.580188 14 O 3.685955 2.311931 3.287925 4.230207 2.393912 15 C 5.315730 5.031747 3.709255 4.232416 5.856544 16 H 5.493773 5.197416 4.115562 4.565358 6.106715 17 H 5.887279 5.362308 4.027545 4.855014 6.042224 18 H 5.788559 5.738835 4.329953 4.579001 6.578785 19 C 4.924344 3.625357 4.309073 5.314401 3.827150 20 H 5.126221 3.830765 4.093992 5.235192 4.160100 21 H 5.140521 4.062367 4.848586 5.615658 4.416752 22 H 5.687479 4.301553 5.064117 6.154651 4.241742 6 7 8 9 10 6 H 0.000000 7 H 2.847542 0.000000 8 H 3.791862 2.909040 0.000000 9 C 2.110501 3.082518 4.431376 0.000000 10 C 3.393937 4.075364 3.147180 2.956279 0.000000 11 O 2.901986 4.280584 5.314485 1.208685 3.136180 12 O 4.223278 4.220542 3.430638 3.310927 1.204927 13 O 2.842849 2.759241 4.909803 1.378428 4.055809 14 O 3.847132 5.230455 4.261460 3.529969 1.375770 15 C 4.140980 4.092109 6.273345 2.412637 5.063480 16 H 4.758672 4.494212 6.382565 2.776643 4.926183 17 H 4.254043 4.841841 6.902199 2.635242 5.388950 18 H 4.677352 4.182676 6.696528 3.253037 5.921181 19 C 4.917589 6.224342 5.508903 4.067235 2.397373 20 H 4.673598 6.046445 5.863736 3.492830 2.746647 21 H 5.615066 6.478171 5.589538 4.601161 2.618174 22 H 5.507673 7.110583 6.229438 4.903391 3.247397 11 12 13 14 15 11 O 0.000000 12 O 3.495373 0.000000 13 O 2.252192 4.140133 0.000000 14 O 3.286619 2.273717 4.826158 0.000000 15 C 2.666591 4.976110 1.456062 5.687276 0.000000 16 H 2.837465 4.605785 2.082935 5.575215 1.094577 17 H 2.503439 5.459646 2.104177 5.765456 1.094853 18 H 3.698101 5.798077 2.001478 6.652235 1.094983 19 C 3.445155 2.722286 5.294809 1.453531 5.822384 20 H 2.644135 2.994208 4.656881 2.066448 4.987624 21 H 4.086204 2.483437 5.691656 2.105813 6.168011 22 H 4.198758 3.726125 6.193125 2.006713 6.709721 16 17 18 19 20 16 H 0.000000 17 H 1.803028 0.000000 18 H 1.815017 1.817290 0.000000 19 C 5.512194 5.799329 6.871180 0.000000 20 H 4.679950 4.860530 6.067268 1.098668 0.000000 21 H 5.688965 6.285557 7.185171 1.094448 1.811713 22 H 6.459623 6.564936 7.774036 1.093885 1.815764 21 22 21 H 0.000000 22 H 1.816046 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2872514 0.7852453 0.5710081 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1318709194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000085 -0.000026 0.000006 Rot= 1.000000 -0.000017 -0.000028 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202217825883 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.75D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.00D-04 Max=3.63D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.31D-05 Max=7.81D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.58D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.67D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.42D-07 Max=4.95D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.47D-07 Max=9.02D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.52D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=1.78D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001615534 -0.002706481 0.002480335 2 6 0.003384527 -0.001983988 0.000040425 3 6 0.002625773 0.002299822 -0.002153335 4 6 0.001742406 0.002614484 -0.002145491 5 1 0.000236763 -0.000085336 0.000038155 6 1 0.000218901 0.000165291 -0.000172590 7 1 0.000071174 0.000491035 -0.000450053 8 1 0.000042963 -0.000579626 0.000546363 9 6 -0.000103781 0.001370685 -0.000602895 10 6 0.001791502 -0.002031859 -0.000542030 11 8 -0.004032479 0.002272836 0.001256351 12 8 -0.002573335 -0.000255924 0.000366146 13 8 -0.001181506 0.000947399 0.000904869 14 8 0.000210032 -0.001881525 0.000014761 15 6 -0.000943308 0.000718916 -0.000189118 16 1 -0.000046474 0.000023967 -0.000022431 17 1 -0.000111165 0.000090078 -0.000045378 18 1 -0.000063970 0.000040576 -0.000027615 19 6 -0.002194121 -0.001221439 0.000547284 20 1 -0.000244653 -0.000242894 0.000062637 21 1 -0.000202405 -0.000026087 0.000042305 22 1 -0.000242378 -0.000019931 0.000051306 ------------------------------------------------------------------- Cartesian Forces: Max 0.004032479 RMS 0.001341340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 22 Maximum DWI gradient std dev = 0.003632193 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17337 NET REACTION COORDINATE UP TO THIS POINT = 4.85552 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743151 2.410291 0.231442 2 6 0 -1.099694 1.129073 -0.513964 3 6 0 0.457102 0.996478 -0.793309 4 6 0 0.581025 2.235422 0.092893 5 1 0 -1.721150 1.243686 -1.422485 6 1 0 0.681762 1.217535 -1.865475 7 1 0 1.474652 2.713468 0.421664 8 1 0 -1.393925 3.119918 0.684531 9 6 0 1.244312 -0.242405 -0.446591 10 6 0 -1.583808 0.004004 0.361335 11 8 0 1.004660 -1.406755 -0.665110 12 8 0 -1.410519 -0.184039 1.538855 13 8 0 2.454074 0.147622 0.084464 14 8 0 -2.225827 -0.892195 -0.461707 15 6 0 3.388003 -0.913440 0.431592 16 1 0 3.024282 -1.420277 1.331025 17 1 0 3.488942 -1.618742 -0.399729 18 1 0 4.314437 -0.360606 0.619075 19 6 0 -2.262921 -2.268073 0.005902 20 1 0 -1.252073 -2.681301 -0.114032 21 1 0 -2.591870 -2.313335 1.048755 22 1 0 -2.978409 -2.740350 -0.673544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524556 0.000000 3 C 2.118864 1.587208 0.000000 4 C 1.342839 2.101690 1.528297 0.000000 5 H 2.247872 1.106686 2.280735 2.929151 0.000000 6 H 2.801804 2.237855 1.117533 2.209401 2.443544 7 H 2.246497 3.164327 2.336583 1.065451 3.971687 8 H 1.064127 2.342312 3.181085 2.243389 2.840219 9 C 3.383273 2.716589 1.508226 2.621187 3.457571 10 C 2.552214 1.505422 2.546276 3.120544 2.176623 11 O 4.292841 3.298723 2.468154 3.744261 3.876659 12 O 2.980815 2.456612 3.212571 3.451209 3.302185 13 O 3.919633 3.735054 2.340714 2.804869 4.572171 14 O 3.685811 2.314397 3.297749 4.238867 2.395784 15 C 5.306004 5.020494 3.706528 4.231923 5.847583 16 H 5.484149 5.187519 4.116299 4.567999 6.098987 17 H 5.877252 5.349684 4.023225 4.853168 6.031963 18 H 5.779907 5.728502 4.326146 4.577618 6.570390 19 C 4.924191 3.628217 4.323720 5.327013 3.829654 20 H 5.128612 3.834334 4.112026 5.251403 4.163845 21 H 5.137938 4.064339 4.862540 5.627800 4.417870 22 H 5.687221 4.304355 5.077496 6.165656 4.244309 6 7 8 9 10 6 H 0.000000 7 H 2.845611 0.000000 8 H 3.798693 2.909129 0.000000 9 C 2.112136 3.089354 4.420967 0.000000 10 C 3.400610 4.086443 3.138381 2.951563 0.000000 11 O 2.903797 4.286981 5.297688 1.208674 3.121537 12 O 4.234562 4.238853 3.412664 3.315649 1.204966 13 O 2.843953 2.767045 4.899155 1.377557 4.049911 14 O 3.856890 5.241631 4.254759 3.530484 1.375775 15 C 4.140207 4.100667 6.260893 2.411826 5.056238 16 H 4.760574 4.507343 6.368036 2.777696 4.919693 17 H 4.251251 4.847690 6.890058 2.633412 5.380085 18 H 4.675451 4.189663 6.686084 3.251966 5.915122 19 C 4.931802 6.241639 5.499649 4.075385 2.397886 20 H 4.691289 6.068404 5.857642 3.505816 2.747159 21 H 5.628184 6.496044 5.575658 4.608807 2.618930 22 H 5.521088 7.125543 6.220748 4.911477 3.247671 11 12 13 14 15 11 O 0.000000 12 O 3.490785 0.000000 13 O 2.253608 4.142503 0.000000 14 O 3.277528 2.273425 4.825038 0.000000 15 C 2.669539 4.978340 1.455532 5.684498 0.000000 16 H 2.839650 4.608572 2.082633 5.572828 1.094603 17 H 2.507393 5.460878 2.103672 5.761102 1.094867 18 H 3.701106 5.801059 2.001263 6.650243 1.095014 19 C 3.445172 2.723918 5.300169 1.453642 5.826592 20 H 2.649716 2.998909 4.666661 2.066392 4.995332 21 H 4.085860 2.483886 5.696290 2.105973 6.172477 22 H 4.200403 3.726623 6.198938 2.006722 6.714918 16 17 18 19 20 16 H 0.000000 17 H 1.802999 0.000000 18 H 1.815013 1.817226 0.000000 19 C 5.516269 5.802593 6.875758 0.000000 20 H 4.686746 4.867019 6.075286 1.098615 0.000000 21 H 5.693716 6.289423 7.189913 1.094440 1.811776 22 H 6.464765 6.569597 7.779437 1.093900 1.815703 21 22 21 H 0.000000 22 H 1.816059 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2880725 0.7850592 0.5712256 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1538933689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000119 -0.000035 0.000027 Rot= 1.000000 -0.000014 -0.000032 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202745565960 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.99D-04 Max=3.64D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.31D-05 Max=7.77D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.59D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.70D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.41D-07 Max=5.02D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=9.07D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.53D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001531892 -0.002305678 0.002254014 2 6 0.002717763 -0.001582526 0.000176543 3 6 0.002096308 0.001984462 -0.002018655 4 6 0.001493773 0.002206236 -0.002052006 5 1 0.000174076 -0.000048023 0.000057397 6 1 0.000148735 0.000128177 -0.000169522 7 1 0.000062536 0.000409999 -0.000415409 8 1 0.000074096 -0.000497461 0.000491745 9 6 0.000017143 0.001353767 -0.000552532 10 6 0.001503333 -0.001804870 -0.000470705 11 8 -0.003544440 0.002251119 0.001208402 12 8 -0.002235360 -0.000395692 0.000243074 13 8 -0.000769914 0.000826897 0.000778303 14 8 0.000497595 -0.001798238 -0.000156506 15 6 -0.000733713 0.000511895 -0.000048013 16 1 -0.000043225 0.000016653 -0.000011033 17 1 -0.000088159 0.000067027 -0.000027407 18 1 -0.000046932 0.000021808 -0.000009221 19 6 -0.002163243 -0.001093784 0.000553781 20 1 -0.000248438 -0.000242361 0.000070314 21 1 -0.000200821 -0.000003099 0.000042244 22 1 -0.000243006 -0.000006308 0.000055190 ------------------------------------------------------------------- Cartesian Forces: Max 0.003544440 RMS 0.001181465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 73 Maximum DWI gradient std dev = 0.004099050 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17336 NET REACTION COORDINATE UP TO THIS POINT = 5.02888 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739109 2.404230 0.237571 2 6 0 -1.092777 1.125021 -0.513302 3 6 0 0.462410 1.001694 -0.798854 4 6 0 0.585185 2.241159 0.087138 5 1 0 -1.716171 1.242619 -1.420346 6 1 0 0.685834 1.221338 -1.871162 7 1 0 1.477498 2.726579 0.408319 8 1 0 -1.391990 3.105264 0.700985 9 6 0 1.244496 -0.238522 -0.448064 10 6 0 -1.579900 -0.000813 0.359981 11 8 0 0.997592 -1.402073 -0.662594 12 8 0 -1.414957 -0.185047 1.539350 13 8 0 2.452802 0.149297 0.085969 14 8 0 -2.224480 -0.895933 -0.462222 15 6 0 3.386129 -0.912224 0.431623 16 1 0 3.022784 -1.419792 1.330818 17 1 0 3.486254 -1.616820 -0.400397 18 1 0 4.313066 -0.360151 0.619049 19 6 0 -2.269053 -2.271002 0.007493 20 1 0 -1.260377 -2.689593 -0.111535 21 1 0 -2.598708 -2.313077 1.050254 22 1 0 -2.986734 -2.740410 -0.671652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524883 0.000000 3 C 2.117766 1.585988 0.000000 4 C 1.342750 2.102820 1.528506 0.000000 5 H 2.247816 1.106877 2.278269 2.926744 0.000000 6 H 2.806502 2.239759 1.117141 2.210228 2.444037 7 H 2.246422 3.165548 2.337285 1.065369 3.968082 8 H 1.064168 2.342090 3.180145 2.243369 2.841581 9 C 3.374748 2.706723 1.507596 2.621059 3.450312 10 C 2.550715 1.505793 2.553223 3.128654 2.175835 11 O 4.279529 3.283007 2.466390 3.742368 3.864336 12 O 2.975862 2.456310 3.224913 3.463519 3.299812 13 O 3.911011 3.725896 2.339050 2.804262 4.565597 14 O 3.686070 2.316811 3.306613 4.247042 2.397871 15 C 5.296614 5.010374 3.704766 4.231759 5.840086 16 H 5.474502 5.178291 4.117598 4.570689 6.092210 17 H 5.867669 5.338348 4.019828 4.851587 6.023446 18 H 5.771638 5.719362 4.323497 4.576772 6.563513 19 C 4.924577 3.631504 4.338390 5.339721 3.832745 20 H 5.132312 3.839373 4.131102 5.268575 4.169295 21 H 5.135324 4.066086 4.876203 5.639666 4.418790 22 H 5.687340 4.307401 5.090788 6.176601 4.247281 6 7 8 9 10 6 H 0.000000 7 H 2.844032 0.000000 8 H 3.805584 2.909126 0.000000 9 C 2.113882 3.095078 4.410473 0.000000 10 C 3.406641 4.097400 3.130385 2.947313 0.000000 11 O 2.905187 4.292194 5.280676 1.208650 3.106872 12 O 4.245331 4.257123 3.395517 3.320447 1.205014 13 O 2.846367 2.774439 4.888600 1.376807 4.044787 14 O 3.864955 5.252150 4.249197 3.530748 1.375769 15 C 4.140833 4.109052 6.248455 2.411290 5.049479 16 H 4.763358 4.520101 6.353192 2.778873 4.913321 17 H 4.249781 4.853271 6.878109 2.632006 5.371738 18 H 4.675368 4.196756 6.675589 3.251100 5.909593 19 C 4.945416 6.258844 5.491303 4.084548 2.398528 20 H 4.709501 6.091069 5.853023 3.520709 2.748447 21 H 5.640476 6.513499 5.562066 4.617245 2.619353 22 H 5.533718 7.140286 6.212830 4.920645 3.247898 11 12 13 14 15 11 O 0.000000 12 O 3.485700 0.000000 13 O 2.254934 4.145319 0.000000 14 O 3.267733 2.273098 4.823898 0.000000 15 C 2.672521 4.980590 1.455130 5.681387 0.000000 16 H 2.841726 4.611033 2.082443 5.569847 1.094622 17 H 2.511633 5.462093 2.103269 5.756386 1.094869 18 H 3.704130 5.804125 2.001073 6.647986 1.095046 19 C 3.446016 2.725302 5.306592 1.453765 5.831573 20 H 2.657028 3.003675 4.678247 2.066323 5.004406 21 H 4.086215 2.483745 5.701832 2.106164 6.177650 22 H 4.203104 3.726780 6.205880 2.006736 6.721076 16 17 18 19 20 16 H 0.000000 17 H 1.802978 0.000000 18 H 1.815016 1.817169 0.000000 19 C 5.520805 5.806711 6.881108 0.000000 20 H 4.694491 4.874914 6.084679 1.098551 0.000000 21 H 5.698933 6.294118 7.195310 1.094437 1.811808 22 H 6.470566 6.575379 7.785797 1.093914 1.815661 21 22 21 H 0.000000 22 H 1.816078 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889076 0.7847329 0.5713774 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1659954106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000158 -0.000041 0.000050 Rot= 1.000000 -0.000009 -0.000036 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203209940816 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.77D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.98D-04 Max=3.66D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.30D-05 Max=7.77D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.61D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.74D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.40D-07 Max=5.08D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=9.12D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.53D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.41D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001438563 -0.001940189 0.002037101 2 6 0.002154667 -0.001240522 0.000287371 3 6 0.001635114 0.001688821 -0.001849807 4 6 0.001268400 0.001861695 -0.001942370 5 1 0.000123788 -0.000018247 0.000071760 6 1 0.000092000 0.000095015 -0.000161450 7 1 0.000054226 0.000341531 -0.000383319 8 1 0.000096702 -0.000423490 0.000439444 9 6 0.000098008 0.001300100 -0.000488042 10 6 0.001249726 -0.001591319 -0.000403944 11 8 -0.003041612 0.002161744 0.001147593 12 8 -0.001925049 -0.000526390 0.000146469 13 8 -0.000441266 0.000740822 0.000621560 14 8 0.000745926 -0.001697774 -0.000310158 15 6 -0.000589808 0.000347560 0.000063298 16 1 -0.000045424 0.000012477 -0.000002177 17 1 -0.000071103 0.000047298 -0.000012087 18 1 -0.000034928 0.000005559 0.000006680 19 6 -0.002118615 -0.000953425 0.000555179 20 1 -0.000250791 -0.000237569 0.000077342 21 1 -0.000197800 0.000019268 0.000041269 22 1 -0.000240724 0.000007035 0.000058288 ------------------------------------------------------------------- Cartesian Forces: Max 0.003041612 RMS 0.001039222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.004628074 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17335 NET REACTION COORDINATE UP TO THIS POINT = 5.20224 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734848 2.398473 0.243846 2 6 0 -1.086589 1.121434 -0.512228 3 6 0 0.467064 1.006699 -0.804567 4 6 0 0.589229 2.246653 0.080983 5 1 0 -1.712260 1.242420 -1.417483 6 1 0 0.688515 1.224468 -1.877241 7 1 0 1.480413 2.739050 0.394360 8 1 0 -1.389073 3.091292 0.717697 9 6 0 1.244911 -0.234332 -0.449521 10 6 0 -1.576220 -0.005620 0.358663 11 8 0 0.990788 -1.397052 -0.659896 12 8 0 -1.419284 -0.186493 1.539702 13 8 0 2.452062 0.151026 0.087271 14 8 0 -2.222400 -0.899906 -0.463154 15 6 0 3.384375 -0.911307 0.431975 16 1 0 3.020918 -1.419345 1.330875 17 1 0 3.483760 -1.615329 -0.400610 18 1 0 4.311888 -0.360205 0.619585 19 6 0 -2.275855 -2.273861 0.009295 20 1 0 -1.269770 -2.698802 -0.108455 21 1 0 -2.606357 -2.311961 1.051946 22 1 0 -2.996082 -2.740005 -0.669424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525188 0.000000 3 C 2.116789 1.585076 0.000000 4 C 1.342667 2.103897 1.528596 0.000000 5 H 2.247623 1.107062 2.276112 2.924164 0.000000 6 H 2.811274 2.241622 1.116734 2.211190 2.444467 7 H 2.246336 3.166715 2.337806 1.065302 3.964320 8 H 1.064210 2.341912 3.179317 2.243323 2.842846 9 C 3.366284 2.697764 1.507071 2.620427 3.444213 10 C 2.549658 1.506134 2.559864 3.136719 2.175041 11 O 4.266214 3.268039 2.464394 3.739884 3.853209 12 O 2.971489 2.455968 3.236914 3.475943 3.297358 13 O 3.902811 3.717949 2.338326 2.803897 4.560373 14 O 3.686729 2.319115 3.314352 4.254665 2.400114 15 C 5.287537 5.001308 3.703848 4.231873 5.833929 16 H 5.464719 5.169546 4.119220 4.573279 6.086167 17 H 5.858548 5.328266 4.017296 4.850272 6.016592 18 H 5.763769 5.711376 4.321956 4.576460 6.558079 19 C 4.925487 3.635158 4.352937 5.352466 3.836348 20 H 5.137361 3.845880 4.151133 5.286708 4.176432 21 H 5.132618 4.067498 4.889383 5.651150 4.419402 22 H 5.687812 4.310637 5.103865 6.187433 4.250588 6 7 8 9 10 6 H 0.000000 7 H 2.842751 0.000000 8 H 3.812494 2.909049 0.000000 9 C 2.115670 3.099774 4.400005 0.000000 10 C 3.411950 4.108222 3.123266 2.943510 0.000000 11 O 2.906143 4.296339 5.263719 1.208616 3.092423 12 O 4.255482 4.275377 3.379420 3.325241 1.205072 13 O 2.849857 2.781416 4.878208 1.376176 4.040451 14 O 3.871180 5.261953 4.244821 3.530640 1.375746 15 C 4.142666 4.117232 6.236044 2.410941 5.043129 16 H 4.766745 4.532380 6.337969 2.779976 4.906882 17 H 4.249503 4.858600 6.866395 2.630967 5.363866 18 H 4.676982 4.203970 6.665089 3.250412 5.904543 19 C 4.958308 6.275914 5.483893 4.094629 2.399263 20 H 4.728163 6.114455 5.849953 3.537451 2.750516 21 H 5.651783 6.530453 5.548752 4.626361 2.619358 22 H 5.545459 7.154767 6.205692 4.930799 3.248051 11 12 13 14 15 11 O 0.000000 12 O 3.480249 0.000000 13 O 2.256131 4.148589 0.000000 14 O 3.257367 2.272748 4.822657 0.000000 15 C 2.675330 4.982725 1.454848 5.677791 0.000000 16 H 2.843430 4.612908 2.082358 5.566034 1.094634 17 H 2.515905 5.463169 2.102959 5.751174 1.094862 18 H 3.706997 5.807161 2.000917 6.645338 1.095076 19 C 3.447836 2.726346 5.314072 1.453897 5.837244 20 H 2.666226 3.008400 4.691680 2.066238 5.014805 21 H 4.087410 2.482874 5.708284 2.106383 6.183451 22 H 4.206988 3.726521 6.213930 2.006762 6.728109 16 17 18 19 20 16 H 0.000000 17 H 1.802963 0.000000 18 H 1.815025 1.817121 0.000000 19 C 5.525629 5.811614 6.887154 0.000000 20 H 4.703050 4.884190 6.095407 1.098475 0.000000 21 H 5.704453 6.299583 7.201278 1.094442 1.811806 22 H 6.476853 6.582212 7.793037 1.093928 1.815637 21 22 21 H 0.000000 22 H 1.816101 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2897457 0.7842861 0.5714684 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1694396785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000202 -0.000044 0.000075 Rot= 1.000000 -0.000004 -0.000039 0.000023 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203618845155 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.98D-04 Max=3.69D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.30D-05 Max=7.79D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.62D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.77D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.39D-07 Max=5.13D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=9.19D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.53D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=1.81D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001338211 -0.001612532 0.001829252 2 6 0.001690070 -0.000955644 0.000374097 3 6 0.001245231 0.001419446 -0.001660680 4 6 0.001066672 0.001573970 -0.001816562 5 1 0.000084618 0.000004324 0.000081842 6 1 0.000047819 0.000066771 -0.000149488 7 1 0.000045957 0.000284341 -0.000352695 8 1 0.000111555 -0.000357614 0.000389453 9 6 0.000146415 0.001217099 -0.000421304 10 6 0.001033883 -0.001394746 -0.000341860 11 8 -0.002542824 0.002014382 0.001079122 12 8 -0.001647384 -0.000644026 0.000075348 13 8 -0.000189764 0.000683317 0.000446988 14 8 0.000949498 -0.001583983 -0.000439297 15 6 -0.000499741 0.000225053 0.000147860 16 1 -0.000051427 0.000011109 0.000004369 17 1 -0.000058932 0.000031080 0.000000693 18 1 -0.000027242 -0.000007726 0.000020064 19 6 -0.002061643 -0.000805855 0.000550014 20 1 -0.000251872 -0.000228789 0.000083464 21 1 -0.000193499 0.000040113 0.000039129 22 1 -0.000235602 0.000019907 0.000060191 ------------------------------------------------------------------- Cartesian Forces: Max 0.002542824 RMS 0.000913895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.005222727 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17335 NET REACTION COORDINATE UP TO THIS POINT = 5.37559 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730408 2.393080 0.250217 2 6 0 -1.081116 1.118316 -0.510732 3 6 0 0.471043 1.011437 -0.810328 4 6 0 0.593126 2.251915 0.074493 5 1 0 -1.709350 1.243037 -1.413927 6 1 0 0.689873 1.226900 -1.883579 7 1 0 1.483361 2.750905 0.379848 8 1 0 -1.385255 3.078112 0.734504 9 6 0 1.245512 -0.229930 -0.450937 10 6 0 -1.572769 -0.010386 0.357402 11 8 0 0.984425 -1.391832 -0.657033 12 8 0 -1.423472 -0.188432 1.539928 13 8 0 2.451819 0.152860 0.088255 14 8 0 -2.219546 -0.904069 -0.464530 15 6 0 3.382640 -0.910646 0.432642 16 1 0 3.018490 -1.418846 1.331180 17 1 0 3.481382 -1.614268 -0.400342 18 1 0 4.310815 -0.360771 0.620724 19 6 0 -2.283341 -2.276560 0.011308 20 1 0 -1.280292 -2.708862 -0.104736 21 1 0 -2.614856 -2.309855 1.053816 22 1 0 -3.006446 -2.739043 -0.666874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525471 0.000000 3 C 2.115934 1.584417 0.000000 4 C 1.342591 2.104903 1.528593 0.000000 5 H 2.247287 1.107246 2.274221 2.921407 0.000000 6 H 2.816072 2.243413 1.116324 2.212253 2.444812 7 H 2.246245 3.167810 2.338173 1.065247 3.960391 8 H 1.064250 2.341776 3.178599 2.243259 2.843993 9 C 3.357985 2.689710 1.506638 2.619396 3.439214 10 C 2.549060 1.506436 2.566103 3.144700 2.174242 11 O 4.253154 3.254030 2.462269 3.736996 3.843416 12 O 2.967810 2.455607 3.248473 3.488475 3.294858 13 O 3.895047 3.711135 2.338393 2.803740 4.556354 14 O 3.687762 2.321250 3.320845 4.261678 2.402440 15 C 5.278736 4.993171 3.703616 4.232192 5.828938 16 H 5.454677 5.161065 4.120900 4.575602 6.080600 17 H 5.849893 5.319360 4.015540 4.849212 6.011260 18 H 5.756293 5.704455 4.321425 4.576648 6.553960 19 C 4.926887 3.639101 4.367224 5.365178 3.840354 20 H 5.143751 3.853803 4.172009 5.305763 4.185161 21 H 5.129767 4.068480 4.901917 5.662152 4.419585 22 H 5.688593 4.313989 5.116602 6.198080 4.254116 6 7 8 9 10 6 H 0.000000 7 H 2.841711 0.000000 8 H 3.819359 2.908918 0.000000 9 C 2.117440 3.103571 4.389687 0.000000 10 C 3.416493 4.118878 3.117080 2.940122 0.000000 11 O 2.906705 4.299573 5.247110 1.208577 3.078427 12 O 4.264949 4.293618 3.364592 3.329976 1.205138 13 O 2.854146 2.787969 4.868047 1.375657 4.036880 14 O 3.875493 5.270989 4.241638 3.530053 1.375705 15 C 4.145477 4.125167 6.223676 2.410685 5.037083 16 H 4.770441 4.544059 6.322312 2.780811 4.900169 17 H 4.250265 4.863694 6.854959 2.630222 5.356403 18 H 4.680113 4.211300 6.654629 3.249870 5.899887 19 C 4.970396 6.292795 5.477416 4.105505 2.400050 20 H 4.747216 6.138538 5.848454 3.555931 2.753341 21 H 5.661993 6.546824 5.535709 4.636034 2.618873 22 H 5.556244 7.168927 6.199308 4.941803 3.248098 11 12 13 14 15 11 O 0.000000 12 O 3.474591 0.000000 13 O 2.257161 4.152314 0.000000 14 O 3.246598 2.272383 4.821237 0.000000 15 C 2.677754 4.984615 1.454674 5.673575 0.000000 16 H 2.844493 4.613948 2.082364 5.561168 1.094643 17 H 2.519953 5.463995 2.102729 5.745353 1.094850 18 H 3.709531 5.810050 2.000801 6.642181 1.095101 19 C 3.450756 2.726964 5.322570 1.454037 5.843508 20 H 2.677413 3.012970 4.706947 2.066138 5.026459 21 H 4.089571 2.481157 5.715634 2.106628 6.189798 22 H 4.212140 3.725775 6.223020 2.006810 6.735903 16 17 18 19 20 16 H 0.000000 17 H 1.802949 0.000000 18 H 1.815041 1.817082 0.000000 19 C 5.530565 5.817226 6.893804 0.000000 20 H 4.712273 4.894799 6.107397 1.098389 0.000000 21 H 5.710115 6.305754 7.207733 1.094456 1.811769 22 H 6.483439 6.589997 7.801050 1.093938 1.815631 21 22 21 H 0.000000 22 H 1.816128 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2905774 0.7837406 0.5715055 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1656477314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000251 -0.000042 0.000100 Rot= 1.000000 0.000002 -0.000041 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203979533853 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.55D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.78D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.97D-04 Max=3.72D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.29D-05 Max=7.83D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.64D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.34D-06 Max=3.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.37D-07 Max=5.16D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=9.26D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.52D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=1.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001233520 -0.001324673 0.001630831 2 6 0.001315653 -0.000724505 0.000437517 3 6 0.000925211 0.001180197 -0.001464780 4 6 0.000888803 0.001333814 -0.001676432 5 1 0.000055057 0.000020241 0.000088161 6 1 0.000014823 0.000043888 -0.000134960 7 1 0.000037771 0.000236732 -0.000322689 8 1 0.000119600 -0.000299649 0.000342039 9 6 0.000170278 0.001113874 -0.000360676 10 6 0.000855681 -0.001217302 -0.000284249 11 8 -0.002066701 0.001824285 0.001006635 12 8 -0.001404616 -0.000744033 0.000027419 13 8 -0.000006047 0.000646869 0.000267100 14 8 0.001104701 -0.001461231 -0.000538321 15 6 -0.000449100 0.000141403 0.000209836 16 1 -0.000059374 0.000012103 0.000008934 17 1 -0.000050304 0.000018374 0.000011178 18 1 -0.000022997 -0.000017673 0.000031017 19 6 -0.001994163 -0.000656931 0.000536876 20 1 -0.000251833 -0.000216461 0.000088405 21 1 -0.000188119 0.000058572 0.000035636 22 1 -0.000227843 0.000032106 0.000060524 ------------------------------------------------------------------- Cartesian Forces: Max 0.002066701 RMS 0.000804594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.005887131 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17335 NET REACTION COORDINATE UP TO THIS POINT = 5.54893 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725838 2.388095 0.256622 2 6 0 -1.076317 1.115649 -0.508821 3 6 0 0.474354 1.015864 -0.816031 4 6 0 0.596847 2.256950 0.067759 5 1 0 -1.707347 1.244377 -1.409727 6 1 0 0.690024 1.228656 -1.890037 7 1 0 1.486298 2.762158 0.364911 8 1 0 -1.380650 3.065819 0.751212 9 6 0 1.246252 -0.225417 -0.452307 10 6 0 -1.569530 -0.015082 0.356226 11 8 0 0.978659 -1.386565 -0.654026 12 8 0 -1.427506 -0.190898 1.540056 13 8 0 2.452024 0.154845 0.088813 14 8 0 -2.215914 -0.908364 -0.466351 15 6 0 3.380832 -0.910173 0.433613 16 1 0 3.015338 -1.418191 1.331716 17 1 0 3.479062 -1.613613 -0.399567 18 1 0 4.309759 -0.361810 0.622497 19 6 0 -2.291513 -2.279006 0.013514 20 1 0 -1.291962 -2.719666 -0.100342 21 1 0 -2.624233 -2.306665 1.055828 22 1 0 -3.017784 -2.737434 -0.664049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525731 0.000000 3 C 2.115198 1.583956 0.000000 4 C 1.342522 2.105823 1.528523 0.000000 5 H 2.246813 1.107430 2.272557 2.918490 0.000000 6 H 2.820835 2.245104 1.115922 2.213377 2.445063 7 H 2.246152 3.168816 2.338417 1.065203 3.956307 8 H 1.064287 2.341680 3.177988 2.243184 2.845002 9 C 3.349950 2.682532 1.506287 2.618080 3.435214 10 C 2.548920 1.506691 2.571867 3.152544 2.173435 11 O 4.240595 3.241155 2.460129 3.733893 3.835045 12 O 2.964920 2.455259 3.259523 3.501089 3.292347 13 O 3.887721 3.705335 2.339076 2.803742 4.553359 14 O 3.689127 2.323169 3.326030 4.268034 2.404765 15 C 5.270165 4.985811 3.703895 4.232622 5.824908 16 H 5.444267 5.152627 4.122383 4.577483 6.075240 17 H 5.841698 5.311524 4.014457 4.848383 6.007277 18 H 5.749181 5.698472 4.321768 4.577265 6.550980 19 C 4.928719 3.643243 4.381134 5.377775 3.844619 20 H 5.151421 3.863030 4.193599 5.325651 4.195315 21 H 5.126735 4.068956 4.913685 5.672585 4.419225 22 H 5.689614 4.317365 5.128877 6.208460 4.257711 6 7 8 9 10 6 H 0.000000 7 H 2.840857 0.000000 8 H 3.826102 2.908751 0.000000 9 C 2.119147 3.106617 4.379647 0.000000 10 C 3.420258 4.129312 3.111854 2.937107 0.000000 11 O 2.906960 4.302072 5.231133 1.208537 3.065101 12 O 4.273711 4.311816 3.351220 3.334619 1.205212 13 O 2.858944 2.794089 4.858183 1.375244 4.034016 14 O 3.877914 5.279214 4.239606 3.528911 1.375645 15 C 4.149023 4.132794 6.211368 2.410431 5.031229 16 H 4.774158 4.554996 6.306191 2.781207 4.892986 17 H 4.251909 4.868563 6.843843 2.629698 5.349281 18 H 4.684537 4.218703 6.644243 3.249443 5.895520 19 C 4.981643 6.309411 5.471839 4.117038 2.400847 20 H 4.766605 6.163244 5.848491 3.575988 2.756860 21 H 5.671060 6.562530 5.522941 4.646152 2.617861 22 H 5.566036 7.182689 6.193619 4.953491 3.248016 11 12 13 14 15 11 O 0.000000 12 O 3.468896 0.000000 13 O 2.257999 4.156489 0.000000 14 O 3.235613 2.272006 4.819571 0.000000 15 C 2.679617 4.986149 1.454591 5.668642 0.000000 16 H 2.844685 4.613948 2.082444 5.555084 1.094650 17 H 2.523552 5.464491 2.102562 5.738866 1.094837 18 H 3.711584 5.812687 2.000732 6.638427 1.095118 19 C 3.454864 2.727092 5.332021 1.454181 5.850272 20 H 2.690621 3.017274 4.723984 2.066026 5.039283 21 H 4.092800 2.478528 5.723857 2.106893 6.196623 22 H 4.218591 3.724501 6.233048 2.006883 6.744334 16 17 18 19 20 16 H 0.000000 17 H 1.802934 0.000000 18 H 1.815064 1.817053 0.000000 19 C 5.535461 5.823480 6.900963 0.000000 20 H 4.722018 4.906685 6.120559 1.098293 0.000000 21 H 5.715790 6.312583 7.214601 1.094480 1.811697 22 H 6.490150 6.598631 7.809717 1.093946 1.815639 21 22 21 H 0.000000 22 H 1.816156 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2913988 0.7831169 0.5714966 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1560778918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000302 -0.000036 0.000125 Rot= 1.000000 0.000009 -0.000042 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204298551154 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9949 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=3.75D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.28D-05 Max=7.89D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.66D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.33D-06 Max=3.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.36D-07 Max=5.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 42 RMS=1.47D-07 Max=9.34D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.51D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001127047 -0.001077783 0.001442884 2 6 0.001020486 -0.000542585 0.000478572 3 6 0.000670078 0.000972220 -0.001273602 4 6 0.000734671 0.001131283 -0.001525587 5 1 0.000033475 0.000030279 0.000091188 6 1 -0.000008651 0.000026296 -0.000119216 7 1 0.000029939 0.000196937 -0.000292825 8 1 0.000121924 -0.000249329 0.000297659 9 6 0.000177371 0.000999580 -0.000310809 10 6 0.000712135 -0.001059844 -0.000230867 11 8 -0.001629669 0.001609548 0.000932099 12 8 -0.001196227 -0.000821750 -0.000000659 13 8 0.000121641 0.000623683 0.000093554 14 8 0.001209880 -0.001334055 -0.000603855 15 6 -0.000422896 0.000091980 0.000253843 16 1 -0.000067460 0.000014942 0.000011889 17 1 -0.000043835 0.000009014 0.000019677 18 1 -0.000021233 -0.000024091 0.000039708 19 6 -0.001918252 -0.000512453 0.000514694 20 1 -0.000250767 -0.000201163 0.000091902 21 1 -0.000181895 0.000073913 0.000030737 22 1 -0.000217762 0.000043377 0.000059014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918252 RMS 0.000710146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 73 Maximum DWI gradient std dev = 0.006628337 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17335 NET REACTION COORDINATE UP TO THIS POINT = 5.72228 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721190 2.383539 0.262993 2 6 0 -1.072132 1.113393 -0.506522 3 6 0 0.477035 1.019950 -0.821586 4 6 0 0.600371 2.261751 0.060894 5 1 0 -1.706138 1.246311 -1.404957 6 1 0 0.689117 1.229800 -1.896485 7 1 0 1.489181 2.772802 0.349727 8 1 0 -1.375396 3.054467 0.767624 9 6 0 1.247094 -0.220890 -0.453648 10 6 0 -1.566477 -0.019686 0.355161 11 8 0 0.973611 -1.381393 -0.650901 12 8 0 -1.431378 -0.193903 1.540119 13 8 0 2.452620 0.157016 0.088856 14 8 0 -2.211539 -0.912732 -0.468581 15 6 0 3.378888 -0.909803 0.434879 16 1 0 3.011361 -1.417273 1.332471 17 1 0 3.476781 -1.613311 -0.398268 18 1 0 4.308642 -0.363232 0.624922 19 6 0 -2.300360 -2.281115 0.015878 20 1 0 -1.304770 -2.731075 -0.095268 21 1 0 -2.634508 -2.302356 1.057923 22 1 0 -3.030023 -2.735098 -0.661040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525970 0.000000 3 C 2.114576 1.583640 0.000000 4 C 1.342461 2.106645 1.528415 0.000000 5 H 2.246212 1.107618 2.271080 2.915446 0.000000 6 H 2.825496 2.246675 1.115537 2.214527 2.445224 7 H 2.246060 3.169720 2.338568 1.065167 3.952107 8 H 1.064322 2.341620 3.177475 2.243105 2.845862 9 C 3.342270 2.676176 1.506005 2.616583 3.432090 10 C 2.549215 1.506898 2.577114 3.160186 2.172618 11 O 4.228743 3.229531 2.458083 3.730745 3.828118 12 O 2.962874 2.454958 3.270035 3.513737 3.289860 13 O 3.880825 3.700407 2.340192 2.803840 4.551188 14 O 3.690764 2.324837 3.329910 4.273701 2.407009 15 C 5.261776 4.979070 3.704511 4.233057 5.821624 16 H 5.433405 5.144034 4.123448 4.578755 6.069842 17 H 5.833956 5.304644 4.013943 4.847749 6.004457 18 H 5.742382 5.693269 4.322822 4.578202 6.548940 19 C 4.930907 3.647483 4.394576 5.390167 3.848974 20 H 5.160252 3.873395 4.215751 5.346238 4.206659 21 H 5.123506 4.068888 4.924629 5.682392 4.418222 22 H 5.690782 4.320660 5.140586 6.218477 4.261185 6 7 8 9 10 6 H 0.000000 7 H 2.840145 0.000000 8 H 3.832636 2.908568 0.000000 9 C 2.120759 3.109052 4.370002 0.000000 10 C 3.423278 4.139451 3.107580 2.934422 0.000000 11 O 2.907017 4.303998 5.216023 1.208499 3.052614 12 O 4.281784 4.329900 3.339429 3.339168 1.205292 13 O 2.863982 2.799751 4.848676 1.374925 4.031784 14 O 3.878551 5.286597 4.238632 3.527181 1.375568 15 C 4.153074 4.140027 6.199142 2.410109 5.025464 16 H 4.777653 4.565035 6.289606 2.781042 4.885180 17 H 4.254293 4.873196 6.833087 2.629336 5.342447 18 H 4.690011 4.226086 6.633951 3.249100 5.891334 19 C 4.992057 6.325673 5.467094 4.129093 2.401616 20 H 4.786283 6.188444 5.849963 3.597426 2.760980 21 H 5.679008 6.577505 5.510462 4.656627 2.616323 22 H 5.574832 7.195958 6.188533 4.965681 3.247783 11 12 13 14 15 11 O 0.000000 12 O 3.463332 0.000000 13 O 2.258630 4.161100 0.000000 14 O 3.224603 2.271617 4.817622 0.000000 15 C 2.680797 4.987256 1.454580 5.662960 0.000000 16 H 2.843849 4.612774 2.082583 5.547705 1.094656 17 H 2.526553 5.464621 2.102439 5.731731 1.094825 18 H 3.713059 5.814988 2.000710 6.634038 1.095125 19 C 3.460199 2.726700 5.342343 1.454326 5.857466 20 H 2.705807 3.021219 4.742674 2.065906 5.053191 21 H 4.097166 2.474997 5.732929 2.107172 6.203895 22 H 4.226311 3.722693 6.243881 2.006982 6.753287 16 17 18 19 20 16 H 0.000000 17 H 1.802915 0.000000 18 H 1.815094 1.817033 0.000000 19 C 5.540218 5.830337 6.908554 0.000000 20 H 4.732177 4.919800 6.134798 1.098188 0.000000 21 H 5.721414 6.320057 7.221843 1.094515 1.811588 22 H 6.496851 6.608022 7.818916 1.093950 1.815658 21 22 21 H 0.000000 22 H 1.816186 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2922154 0.7824300 0.5714496 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1420658131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000354 -0.000024 0.000150 Rot= 1.000000 0.000016 -0.000041 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204581656154 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.96D-04 Max=3.77D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.27D-05 Max=7.96D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.67D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.33D-06 Max=3.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.35D-07 Max=5.17D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.42D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.49D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001021126 -0.000871750 0.001266898 2 6 0.000792215 -0.000404364 0.000498810 3 6 0.000472464 0.000794427 -0.001095560 4 6 0.000603574 0.000957389 -0.001368818 5 1 0.000018257 0.000035398 0.000091381 6 1 -0.000024364 0.000013498 -0.000103437 7 1 0.000022816 0.000163397 -0.000263042 8 1 0.000119701 -0.000206317 0.000256815 9 6 0.000174625 0.000882121 -0.000273048 10 6 0.000598251 -0.000922108 -0.000181643 11 8 -0.001243842 0.001387917 0.000856199 12 8 -0.001019398 -0.000873296 -0.000012941 13 8 0.000205772 0.000606747 -0.000063952 14 8 0.001265324 -0.001206691 -0.000635287 15 6 -0.000407552 0.000071087 0.000284247 16 1 -0.000074172 0.000019075 0.000013602 17 1 -0.000038314 0.000002697 0.000026511 18 1 -0.000020996 -0.000027030 0.000046349 19 6 -0.001835990 -0.000377657 0.000483069 20 1 -0.000248675 -0.000183575 0.000093739 21 1 -0.000175066 0.000085623 0.000024550 22 1 -0.000205756 0.000053412 0.000055557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835990 RMS 0.000628938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 73 Maximum DWI gradient std dev = 0.007460052 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17335 NET REACTION COORDINATE UP TO THIS POINT = 5.89563 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716516 2.379403 0.269264 2 6 0 -1.068486 1.111489 -0.503882 3 6 0 0.479144 1.023677 -0.826932 4 6 0 0.603685 2.266294 0.054013 5 1 0 -1.705598 1.248681 -1.399709 6 1 0 0.687321 1.230423 -1.902818 7 1 0 1.491969 2.782811 0.334511 8 1 0 -1.369640 3.044066 0.783558 9 6 0 1.248010 -0.216437 -0.454988 10 6 0 -1.563577 -0.024185 0.354234 11 8 0 0.969354 -1.376438 -0.647691 12 8 0 -1.435086 -0.197421 1.540155 13 8 0 2.453550 0.159393 0.088325 14 8 0 -2.206501 -0.917109 -0.471160 15 6 0 3.376781 -0.909437 0.436430 16 1 0 3.006535 -1.415986 1.333435 17 1 0 3.474566 -1.613287 -0.396429 18 1 0 4.307409 -0.364898 0.628004 19 6 0 -2.309863 -2.282821 0.018348 20 1 0 -1.318686 -2.742930 -0.089538 21 1 0 -2.645697 -2.296954 1.060019 22 1 0 -3.043061 -2.731975 -0.657972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526186 0.000000 3 C 2.114057 1.583424 0.000000 4 C 1.342407 2.107363 1.528290 0.000000 5 H 2.245503 1.107809 2.269757 2.912324 0.000000 6 H 2.829991 2.248117 1.115174 2.215674 2.445305 7 H 2.245974 3.170513 2.338657 1.065137 3.947848 8 H 1.064353 2.341591 3.177050 2.243028 2.846565 9 C 3.335009 2.670567 1.505782 2.614993 3.429703 10 C 2.549895 1.507060 2.581835 3.167562 2.171790 11 O 4.217736 3.219200 2.456213 3.727680 3.822584 12 O 2.961677 2.454735 3.280009 3.526343 3.287429 13 O 3.874339 3.696206 2.341573 2.803964 4.549649 14 O 3.692597 2.326233 3.332554 4.278669 2.409098 15 C 5.253522 4.972799 3.705309 4.233388 5.818888 16 H 5.422042 5.135139 4.123935 4.579278 6.064216 17 H 5.826654 5.298611 4.013910 4.847268 6.002627 18 H 5.735827 5.688685 4.324419 4.579325 6.547635 19 C 4.933360 3.651723 4.407492 5.402266 3.853249 20 H 5.170072 3.884691 4.238310 5.367350 4.218910 21 H 5.120092 4.068274 4.934754 5.691552 4.416511 22 H 5.691991 4.323760 5.151640 6.228031 4.264341 6 7 8 9 10 6 H 0.000000 7 H 2.839543 0.000000 8 H 3.838881 2.908385 0.000000 9 C 2.122259 3.110998 4.360844 0.000000 10 C 3.425618 4.149213 3.104205 2.932033 0.000000 11 O 2.906993 4.305484 5.201943 1.208465 3.041081 12 O 4.289220 4.347759 3.329258 3.343644 1.205376 13 O 2.869027 2.804919 4.839573 1.374687 4.030101 14 O 3.877596 5.293127 4.238580 3.524890 1.375478 15 C 4.157436 4.146758 6.187019 2.409677 5.019718 16 H 4.780748 4.574019 6.272585 2.780248 4.876665 17 H 4.257303 4.877566 6.822730 2.629102 5.335881 18 H 4.696291 4.233311 6.623755 3.248821 5.887233 19 C 5.001687 6.341491 5.463084 4.141551 2.402332 20 H 4.806202 6.213969 5.852710 3.620035 2.765589 21 H 5.685929 6.591710 5.498294 4.667413 2.614306 22 H 5.582651 7.208632 6.183930 4.978195 3.247393 11 12 13 14 15 11 O 0.000000 12 O 3.458046 0.000000 13 O 2.259056 4.166127 0.000000 14 O 3.213752 2.271216 4.815388 0.000000 15 C 2.681253 4.987910 1.454624 5.656574 0.000000 16 H 2.841923 4.610382 2.082764 5.539060 1.094665 17 H 2.528897 5.464405 2.102345 5.724053 1.094816 18 H 3.713924 5.816900 2.000732 6.629037 1.095122 19 C 3.466756 2.725807 5.353448 1.454466 5.865057 20 H 2.722859 3.024742 4.762865 2.065786 5.068112 21 H 4.102708 2.470657 5.742834 2.107456 6.211627 22 H 4.235216 3.720391 6.255374 2.007105 6.762672 16 17 18 19 20 16 H 0.000000 17 H 1.802889 0.000000 18 H 1.815129 1.817021 0.000000 19 C 5.544811 5.837802 6.916531 0.000000 20 H 4.742697 4.934121 6.150029 1.098075 0.000000 21 H 5.727005 6.328212 7.229465 1.094560 1.811445 22 H 6.503471 6.618106 7.828550 1.093951 1.815683 21 22 21 H 0.000000 22 H 1.816215 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2930435 0.7816861 0.5713712 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1246519430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000404 -0.000008 0.000172 Rot= 1.000000 0.000023 -0.000039 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204833743261 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.95D-04 Max=3.80D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.25D-05 Max=8.04D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.11D-05 Max=2.69D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.32D-06 Max=3.90D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.33D-07 Max=5.15D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.50D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.47D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.84D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000917821 -0.000704834 0.001104441 2 6 0.000618396 -0.000303523 0.000500478 3 6 0.000323794 0.000644155 -0.000935594 4 6 0.000493994 0.000805227 -0.001211298 5 1 0.000007953 0.000036644 0.000089204 6 1 -0.000033992 0.000004729 -0.000088506 7 1 0.000016696 0.000134875 -0.000233604 8 1 0.000114121 -0.000170181 0.000219897 9 6 0.000167482 0.000767405 -0.000246358 10 6 0.000508102 -0.000802940 -0.000136791 11 8 -0.000915599 0.001174003 0.000779039 12 8 -0.000869849 -0.000896582 -0.000013694 13 8 0.000257909 0.000590578 -0.000198467 14 8 0.001273179 -0.001082564 -0.000634794 15 6 -0.000392470 0.000072547 0.000304599 16 1 -0.000078447 0.000023945 0.000014400 17 1 -0.000032846 -0.000000978 0.000031960 18 1 -0.000021449 -0.000026758 0.000051154 19 6 -0.001749227 -0.000256683 0.000442516 20 1 -0.000245461 -0.000164425 0.000093793 21 1 -0.000167843 0.000093478 0.000017370 22 1 -0.000192263 0.000061881 0.000050254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001749227 RMS 0.000558916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 74 Maximum DWI gradient std dev = 0.008405367 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17336 NET REACTION COORDINATE UP TO THIS POINT = 6.06899 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711861 2.375646 0.275379 2 6 0 -1.065296 1.109859 -0.500961 3 6 0 0.480756 1.027040 -0.832032 4 6 0 0.606787 2.270547 0.047227 5 1 0 -1.705600 1.251322 -1.394085 6 1 0 0.684811 1.230627 -1.908957 7 1 0 1.494635 2.792150 0.319477 8 1 0 -1.363530 3.034570 0.798878 9 6 0 1.248989 -0.212127 -0.456360 10 6 0 -1.560799 -0.028574 0.353465 11 8 0 0.965908 -1.371784 -0.644437 12 8 0 -1.438631 -0.201400 1.540202 13 8 0 2.454763 0.161984 0.087193 14 8 0 -2.200921 -0.921443 -0.473999 15 6 0 3.374531 -0.908970 0.438261 16 1 0 3.000913 -1.414232 1.334607 17 1 0 3.472495 -1.613448 -0.394039 18 1 0 4.306035 -0.366633 0.631737 19 6 0 -2.320002 -2.284082 0.020861 20 1 0 -1.333668 -2.755062 -0.083207 21 1 0 -2.657818 -2.290542 1.062022 22 1 0 -3.056782 -2.728031 -0.655001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526380 0.000000 3 C 2.113631 1.583270 0.000000 4 C 1.342361 2.107977 1.528166 0.000000 5 H 2.244712 1.108003 2.268559 2.909181 0.000000 6 H 2.834271 2.249425 1.114834 2.216795 2.445319 7 H 2.245896 3.171193 2.338704 1.065112 3.943596 8 H 1.064379 2.341588 3.176702 2.242958 2.847116 9 C 3.328204 2.665624 1.505604 2.613368 3.427915 10 C 2.550896 1.507182 2.586054 3.174614 2.170952 11 O 4.207637 3.210129 2.454571 3.724774 3.818326 12 O 2.961273 2.454613 3.289469 3.538818 3.285074 13 O 3.868233 3.692588 2.343075 2.804043 4.548567 14 O 3.694545 2.327351 3.334092 4.282955 2.410977 15 C 5.245363 4.966877 3.706172 4.233514 5.816535 16 H 5.410160 5.125856 4.123751 4.578950 6.058234 17 H 5.819779 5.293334 4.014289 4.846898 6.001638 18 H 5.729431 5.684561 4.326396 4.580482 6.546869 19 C 4.935986 3.655875 4.419864 5.414004 3.857284 20 H 5.180675 3.896686 4.261123 5.388797 4.231767 21 H 5.116529 4.067158 4.944132 5.700087 4.414067 22 H 5.693134 4.326563 5.161984 6.237038 4.266988 6 7 8 9 10 6 H 0.000000 7 H 2.839030 0.000000 8 H 3.844774 2.908213 0.000000 9 C 2.123646 3.112546 4.352231 0.000000 10 C 3.427377 4.158524 3.101638 2.929918 0.000000 11 O 2.906986 4.306626 5.188968 1.208434 3.030556 12 O 4.296092 4.365267 3.320647 3.348085 1.205461 13 O 2.873907 2.809551 4.830902 1.374518 4.028890 14 O 3.875302 5.298822 4.239278 3.522119 1.375379 15 C 4.161959 4.152879 6.175012 2.409121 5.013957 16 H 4.783337 4.581813 6.255174 2.778823 4.867433 17 H 4.260859 4.881631 6.812801 2.628985 5.329600 18 H 4.703151 4.240211 6.613629 3.248594 5.883151 19 C 5.010616 6.356788 5.459689 4.154327 2.402983 20 H 4.826317 6.239633 5.856518 3.643608 2.770561 21 H 5.691970 6.605150 5.486460 4.678508 2.611896 22 H 5.589534 7.220623 6.179679 4.990881 3.246850 11 12 13 14 15 11 O 0.000000 12 O 3.453152 0.000000 13 O 2.259295 4.171547 0.000000 14 O 3.203227 2.270804 4.812915 0.000000 15 C 2.681025 4.988132 1.454704 5.649605 0.000000 16 H 2.838954 4.606819 2.082973 5.529284 1.094676 17 H 2.530628 5.463912 2.102265 5.716023 1.094811 18 H 3.714216 5.818402 2.000793 6.623515 1.095109 19 C 3.474495 2.724477 5.365260 1.454596 5.873062 20 H 2.741621 3.027816 4.784392 2.065673 5.084006 21 H 4.109442 2.465682 5.753579 2.107735 6.219892 22 H 4.245180 3.717686 6.267389 2.007242 6.772443 16 17 18 19 20 16 H 0.000000 17 H 1.802857 0.000000 18 H 1.815168 1.817017 0.000000 19 C 5.549297 5.845931 6.924893 0.000000 20 H 4.753590 4.949657 6.166197 1.097956 0.000000 21 H 5.732666 6.337138 7.237529 1.094614 1.811272 22 H 6.510013 6.628865 7.838557 1.093949 1.815710 21 22 21 H 0.000000 22 H 1.816243 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2939094 0.7808814 0.5712658 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.1044362474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000450 0.000012 0.000192 Rot= 1.000000 0.000028 -0.000035 0.000066 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205058800652 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.10D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.94D-04 Max=3.83D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.23D-05 Max=8.12D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.10D-05 Max=2.70D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.32D-06 Max=3.93D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.32D-07 Max=5.11D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.58D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.45D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.84D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000818837 -0.000573603 0.000956638 2 6 0.000487533 -0.000233360 0.000486508 3 6 0.000215288 0.000517981 -0.000795483 4 6 0.000403666 0.000670225 -0.001057746 5 1 0.000001342 0.000035062 0.000085126 6 1 -0.000039009 -0.000000890 -0.000074949 7 1 0.000011708 0.000110486 -0.000204978 8 1 0.000106302 -0.000140374 0.000187072 9 6 0.000159624 0.000659188 -0.000228295 10 6 0.000435781 -0.000700501 -0.000096682 11 8 -0.000645360 0.000977616 0.000700758 12 8 -0.000742751 -0.000891992 -0.000007048 13 8 0.000287581 0.000571553 -0.000306066 14 8 0.001237320 -0.000963984 -0.000606873 15 6 -0.000370785 0.000090263 0.000317333 16 1 -0.000079738 0.000029039 0.000014548 17 1 -0.000026919 -0.000002462 0.000036234 18 1 -0.000021939 -0.000023735 0.000054302 19 6 -0.001659407 -0.000152167 0.000394515 20 1 -0.000240987 -0.000144401 0.000092061 21 1 -0.000160374 0.000097561 0.000009608 22 1 -0.000177712 0.000068495 0.000043417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659407 RMS 0.000497803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 15 Maximum DWI gradient std dev = 0.009495900 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17337 NET REACTION COORDINATE UP TO THIS POINT = 6.24236 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707262 2.372204 0.281301 2 6 0 -1.062475 1.108421 -0.497828 3 6 0 0.481958 1.030042 -0.836876 4 6 0 0.609686 2.274476 0.040627 5 1 0 -1.706019 1.254075 -1.388189 6 1 0 0.681755 1.230513 -1.914858 7 1 0 1.497166 2.800786 0.304816 8 1 0 -1.357197 3.025886 0.813502 9 6 0 1.250035 -0.208010 -0.457799 10 6 0 -1.558119 -0.032859 0.352870 11 8 0 0.963256 -1.367481 -0.641184 12 8 0 -1.442017 -0.205762 1.540291 13 8 0 2.456221 0.164784 0.085461 14 8 0 -2.194950 -0.925686 -0.477000 15 6 0 3.372191 -0.908294 0.440370 16 1 0 2.994619 -1.411927 1.335992 17 1 0 3.470683 -1.613688 -0.391090 18 1 0 4.304522 -0.368236 0.636102 19 6 0 -2.330765 -2.284877 0.023345 20 1 0 -1.349667 -2.767311 -0.076347 21 1 0 -2.670898 -2.283248 1.063834 22 1 0 -3.071073 -2.723259 -0.652291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526554 0.000000 3 C 2.113282 1.583152 0.000000 4 C 1.342322 2.108493 1.528051 0.000000 5 H 2.243864 1.108200 2.267461 2.906067 0.000000 6 H 2.838299 2.250604 1.114519 2.217876 2.445281 7 H 2.245827 3.171766 2.338727 1.065091 3.939414 8 H 1.064403 2.341606 3.176418 2.242896 2.847531 9 C 3.321865 2.661258 1.505462 2.611745 3.426599 10 C 2.552138 1.507273 2.589821 3.181301 2.170107 11 O 4.198434 3.202222 2.453174 3.722060 3.815181 12 O 2.961558 2.454599 3.298456 3.551064 3.282807 13 O 3.862471 3.689431 2.344588 2.804015 4.547796 14 O 3.696528 2.328202 3.334700 4.286603 2.412609 15 C 5.237261 4.961211 3.707014 4.233350 5.814438 16 H 5.397772 5.116157 4.122868 4.577712 6.051838 17 H 5.813318 5.288741 4.015036 4.846596 6.001376 18 H 5.723099 5.680754 4.328607 4.581520 6.546469 19 C 4.938694 3.659870 4.431713 5.425334 3.860948 20 H 5.191841 3.909146 4.284058 5.410395 4.244935 21 H 5.112871 4.065615 4.952887 5.708067 4.410903 22 H 5.694114 4.328983 5.171592 6.245436 4.268970 6 7 8 9 10 6 H 0.000000 7 H 2.838593 0.000000 8 H 3.850277 2.908062 0.000000 9 C 2.124927 3.113761 4.344186 0.000000 10 C 3.428664 4.167328 3.099753 2.928070 0.000000 11 O 2.907071 4.307484 5.177092 1.208406 3.021042 12 O 4.302481 4.382296 3.313452 3.352538 1.205546 13 O 2.878504 2.813611 4.822666 1.374406 4.028089 14 O 3.871958 5.303730 4.240536 3.518999 1.375274 15 C 4.166539 4.158289 6.163125 2.408454 5.008193 16 H 4.785380 4.588316 6.237426 2.776810 4.857549 17 H 4.264911 4.885348 6.803316 2.629003 5.323659 18 H 4.710397 4.246610 6.603529 3.248412 5.879052 19 C 5.018951 6.371518 5.456774 4.167374 2.403570 20 H 4.846586 6.265258 5.861145 3.667967 2.775772 21 H 5.697315 6.617875 5.474977 4.689956 2.609213 22 H 5.595543 7.231869 6.175644 5.003626 3.246171 11 12 13 14 15 11 O 0.000000 12 O 3.448733 0.000000 13 O 2.259378 4.177330 0.000000 14 O 3.193182 2.270388 4.810289 0.000000 15 C 2.680219 4.987982 1.454805 5.642245 0.000000 16 H 2.835072 4.602207 2.083199 5.518605 1.094690 17 H 2.531867 5.463250 2.102188 5.707900 1.094809 18 H 3.714028 5.819506 2.000883 6.617619 1.095087 19 C 3.483359 2.722814 5.377725 1.454713 5.881547 20 H 2.761916 3.030442 4.807094 2.065577 5.100871 21 H 4.117377 2.460306 5.765190 2.108001 6.228814 22 H 4.256063 3.714705 6.279812 2.007382 6.782599 16 17 18 19 20 16 H 0.000000 17 H 1.802819 0.000000 18 H 1.815209 1.817020 0.000000 19 C 5.553809 5.854831 6.933687 0.000000 20 H 4.764934 4.966456 6.183284 1.097832 0.000000 21 H 5.738584 6.346977 7.246151 1.094674 1.811071 22 H 6.516554 6.640327 7.848916 1.093946 1.815734 21 22 21 H 0.000000 22 H 1.816270 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2948476 0.7800016 0.5711346 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0814962018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000491 0.000034 0.000208 Rot= 1.000000 0.000033 -0.000030 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205259956119 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=3.86D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.21D-05 Max=8.20D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.10D-05 Max=2.72D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.31D-06 Max=3.95D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.30D-07 Max=5.10D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.66D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.43D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.84D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000725487 -0.000473266 0.000823861 2 6 0.000389669 -0.000187246 0.000460187 3 6 0.000138691 0.000412272 -0.000674633 4 6 0.000329820 0.000549753 -0.000911885 5 1 -0.000002550 0.000031595 0.000079607 6 1 -0.000040639 -0.000004202 -0.000062973 7 1 0.000007811 0.000089596 -0.000177676 8 1 0.000097192 -0.000116211 0.000158266 9 6 0.000153092 0.000559448 -0.000215902 10 6 0.000376091 -0.000612544 -0.000061800 11 8 -0.000428678 0.000803614 0.000621898 12 8 -0.000633493 -0.000862489 0.000003436 13 8 0.000301903 0.000547865 -0.000385527 14 8 0.001163073 -0.000852100 -0.000557524 15 6 -0.000339274 0.000118656 0.000323784 16 1 -0.000077953 0.000033900 0.000014241 17 1 -0.000020386 -0.000002202 0.000039464 18 1 -0.000022029 -0.000018549 0.000055926 19 6 -0.001567495 -0.000065088 0.000341352 20 1 -0.000235120 -0.000124098 0.000088662 21 1 -0.000152719 0.000098238 0.000001710 22 1 -0.000162493 0.000073060 0.000035528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567495 RMS 0.000443464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 23 Maximum DWI gradient std dev = 0.010766993 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17338 NET REACTION COORDINATE UP TO THIS POINT = 6.41574 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702742 2.368993 0.287010 2 6 0 -1.059943 1.107085 -0.494550 3 6 0 0.482834 1.032692 -0.841472 4 6 0 0.612399 2.278046 0.034284 5 1 0 -1.706742 1.256801 -1.382122 6 1 0 0.678304 1.230168 -1.920497 7 1 0 1.499558 2.808697 0.290680 8 1 0 -1.350750 3.017886 0.827398 9 6 0 1.251164 -0.204121 -0.459333 10 6 0 -1.555521 -0.037053 0.352457 11 8 0 0.961357 -1.363550 -0.637975 12 8 0 -1.445243 -0.210423 1.540447 13 8 0 2.457895 0.167781 0.083156 14 8 0 -2.188764 -0.929800 -0.480063 15 6 0 3.369846 -0.907306 0.442755 16 1 0 2.987826 -1.409001 1.337598 17 1 0 3.469270 -1.613896 -0.387579 18 1 0 4.302896 -0.369495 0.641071 19 6 0 -2.342152 -2.285204 0.025732 20 1 0 -1.366645 -2.779528 -0.069037 21 1 0 -2.684973 -2.275217 1.065360 22 1 0 -3.085833 -2.717676 -0.650005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526709 0.000000 3 C 2.112998 1.583050 0.000000 4 C 1.342288 2.108920 1.527954 0.000000 5 H 2.242986 1.108399 2.266444 2.903026 0.000000 6 H 2.842059 2.251660 1.114227 2.218910 2.445200 7 H 2.245769 3.172241 2.338737 1.065073 3.935354 8 H 1.064423 2.341639 3.176185 2.242844 2.847828 9 C 3.315975 2.657389 1.505346 2.610140 3.425645 10 C 2.553541 1.507339 2.593205 3.187601 2.169260 11 O 4.190072 3.195350 2.452014 3.719533 3.812971 12 O 2.962397 2.454689 3.307015 3.562990 3.280630 13 O 3.857008 3.686627 2.346034 2.803830 4.547219 14 O 3.698472 2.328809 3.334580 4.289679 2.413976 15 C 5.229184 4.955738 3.707785 4.232828 5.812511 16 H 5.384911 5.106064 4.121310 4.575544 6.045027 17 H 5.807251 5.284785 4.016124 4.846328 6.001760 18 H 5.716737 5.677144 4.330928 4.582295 6.546289 19 C 4.941405 3.663657 4.443087 5.436239 3.864143 20 H 5.203346 3.921848 4.307000 5.431975 4.258147 21 H 5.109183 4.063743 4.961176 5.715591 4.407068 22 H 5.694851 4.330958 5.180473 6.253192 4.270171 6 7 8 9 10 6 H 0.000000 7 H 2.838224 0.000000 8 H 3.855376 2.907935 0.000000 9 C 2.126113 3.114690 4.336700 0.000000 10 C 3.429598 4.175598 3.098411 2.926500 0.000000 11 O 2.907294 4.308098 5.166250 1.208378 3.012512 12 O 4.308467 4.398733 3.307468 3.357048 1.205628 13 O 2.882748 2.817076 4.814849 1.374338 4.027653 14 O 3.867866 5.307931 4.242163 3.515700 1.375167 15 C 4.171110 4.162906 6.151351 2.407705 5.002473 16 H 4.786888 4.593469 6.219396 2.774291 4.847139 17 H 4.269430 4.888674 6.794275 2.629184 5.318141 18 H 4.717862 4.252339 6.593389 3.248277 5.874936 19 C 5.026808 6.385669 5.454201 4.180684 2.404105 20 H 4.866969 6.290690 5.866333 3.692964 2.781098 21 H 5.702166 6.629978 5.463855 4.701840 2.606390 22 H 5.600746 7.242341 6.171702 5.016360 3.245385 11 12 13 14 15 11 O 0.000000 12 O 3.444844 0.000000 13 O 2.259343 4.183446 0.000000 14 O 3.183762 2.269975 4.807633 0.000000 15 C 2.678984 4.987550 1.454915 5.634736 0.000000 16 H 2.830465 4.596721 2.083433 5.507324 1.094706 17 H 2.532785 5.462551 2.102105 5.699991 1.094810 18 H 3.713488 5.820248 2.000991 6.611546 1.095058 19 C 3.493297 2.720942 5.390815 1.454811 5.890623 20 H 2.783573 3.032643 4.830828 2.065506 5.118740 21 H 4.126525 2.454794 5.777720 2.108246 6.238561 22 H 4.267734 3.711595 6.292560 2.007514 6.793185 16 17 18 19 20 16 H 0.000000 17 H 1.802778 0.000000 18 H 1.815249 1.817027 0.000000 19 C 5.558543 5.864650 6.943000 0.000000 20 H 4.776860 4.984601 6.201308 1.097703 0.000000 21 H 5.745006 6.357915 7.255488 1.094738 1.810849 22 H 6.523231 6.652562 7.859654 1.093944 1.815752 21 22 21 H 0.000000 22 H 1.816297 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2958973 0.7790240 0.5709750 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0553850245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000526 0.000058 0.000222 Rot= 1.000000 0.000037 -0.000023 0.000076 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205439620361 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.93D-04 Max=3.88D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.19D-05 Max=8.28D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.09D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.30D-06 Max=3.97D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.28D-07 Max=5.14D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.73D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.40D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.84D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000638570 -0.000398282 0.000705676 2 6 0.000316570 -0.000159012 0.000424821 3 6 0.000086692 0.000323576 -0.000571025 4 6 0.000269621 0.000442418 -0.000776282 5 1 -0.000004471 0.000027039 0.000073072 6 1 -0.000039858 -0.000005948 -0.000052559 7 1 0.000004857 0.000071734 -0.000152136 8 1 0.000087530 -0.000096888 0.000133202 9 6 0.000148634 0.000468896 -0.000206367 10 6 0.000324886 -0.000536723 -0.000032559 11 8 -0.000258052 0.000652936 0.000543500 12 8 -0.000538116 -0.000813063 0.000014907 13 8 0.000305767 0.000519224 -0.000437600 14 8 0.001056872 -0.000747098 -0.000493399 15 6 -0.000297612 0.000152869 0.000324413 16 1 -0.000073351 0.000038163 0.000013603 17 1 -0.000013380 -0.000000618 0.000041714 18 1 -0.000021483 -0.000011844 0.000056110 19 6 -0.001474089 0.000005038 0.000285814 20 1 -0.000227786 -0.000103999 0.000083832 21 1 -0.000144858 0.000096078 -0.000005914 22 1 -0.000146945 0.000075506 0.000027175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474089 RMS 0.000394227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.012251215 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17339 NET REACTION COORDINATE UP TO THIS POINT = 6.58914 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698317 2.365925 0.292497 2 6 0 -1.057625 1.105770 -0.491192 3 6 0 0.483467 1.034995 -0.845833 4 6 0 0.614946 2.281228 0.028248 5 1 0 -1.707664 1.259380 -1.375974 6 1 0 0.674594 1.229657 -1.925868 7 1 0 1.501814 2.815873 0.277180 8 1 0 -1.344277 3.010426 0.840572 9 6 0 1.252402 -0.200483 -0.460982 10 6 0 -1.553001 -0.041172 0.352223 11 8 0 0.960166 -1.359997 -0.634855 12 8 0 -1.448307 -0.215299 1.540686 13 8 0 2.459767 0.170961 0.080324 14 8 0 -2.182556 -0.933750 -0.483093 15 6 0 3.367603 -0.905906 0.445410 16 1 0 2.980745 -1.405396 1.339431 17 1 0 3.468413 -1.613959 -0.383512 18 1 0 4.301208 -0.370197 0.646603 19 6 0 -2.354176 -2.285072 0.027962 20 1 0 -1.384568 -2.791575 -0.061358 21 1 0 -2.700093 -2.266596 1.066515 22 1 0 -3.100978 -2.711325 -0.648285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526847 0.000000 3 C 2.112766 1.582954 0.000000 4 C 1.342260 2.109268 1.527874 0.000000 5 H 2.242102 1.108597 2.265492 2.900092 0.000000 6 H 2.845546 2.252604 1.113956 2.219893 2.445080 7 H 2.245721 3.172629 2.338742 1.065057 3.931455 8 H 1.064440 2.341683 3.175994 2.242802 2.848033 9 C 3.310511 2.653947 1.505250 2.608559 3.424968 10 C 2.555027 1.507389 2.596281 3.193508 2.168415 11 O 4.182467 3.189377 2.451068 3.717176 3.811523 12 O 2.963642 2.454869 3.315186 3.574511 3.278544 13 O 3.851801 3.684093 2.347357 2.803444 4.546751 14 O 3.700319 2.329201 3.333948 4.292269 2.415073 15 C 5.221107 4.950424 3.708456 4.231898 5.810700 16 H 5.371632 5.095642 4.119136 4.572461 6.037851 17 H 5.801560 5.281434 4.017537 4.846060 6.002735 18 H 5.710254 5.673636 4.333253 4.582678 6.546211 19 C 4.944049 3.667202 4.454052 5.446722 3.866801 20 H 5.214974 3.934583 4.329848 5.453385 4.271164 21 H 5.105532 4.061650 4.969167 5.722777 4.402632 22 H 5.695289 4.332457 5.188659 6.260301 4.270521 6 7 8 9 10 6 H 0.000000 7 H 2.837920 0.000000 8 H 3.860074 2.907834 0.000000 9 C 2.127217 3.115363 4.329749 0.000000 10 C 3.430289 4.183327 3.097467 2.925230 0.000000 11 O 2.907674 4.308489 5.156349 1.208349 3.004934 12 O 4.314116 4.414483 3.302466 3.361655 1.205705 13 O 2.886604 2.819926 4.807420 1.374304 4.027560 14 O 3.863319 5.311522 4.243975 3.512422 1.375060 15 C 4.175630 4.166666 6.139676 2.406915 4.996878 16 H 4.787903 4.597252 6.201142 2.771366 4.836377 17 H 4.274393 4.891568 6.785670 2.629567 5.313150 18 H 4.725407 4.257243 6.583141 3.248194 5.870833 19 C 5.034304 6.399251 5.451838 4.194280 2.404603 20 H 4.887417 6.315795 5.871824 3.718476 2.786420 21 H 5.706719 6.641578 5.453095 4.714264 2.603564 22 H 5.605220 7.252041 6.167749 5.029049 3.244529 11 12 13 14 15 11 O 0.000000 12 O 3.441519 0.000000 13 O 2.259229 4.189856 0.000000 14 O 3.175125 2.269576 4.805100 0.000000 15 C 2.677485 4.986939 1.455024 5.627358 0.000000 16 H 2.825351 4.590571 2.083668 5.495792 1.094725 17 H 2.533570 5.461953 2.102012 5.692631 1.094813 18 H 3.712735 5.820679 2.001107 6.605528 1.095026 19 C 3.504276 2.718988 5.404525 1.454889 5.900434 20 H 2.806437 3.034437 4.855471 2.065468 5.137673 21 H 4.136916 2.449413 5.791235 2.108461 6.249334 22 H 4.280088 3.708513 6.305579 2.007625 6.804281 16 17 18 19 20 16 H 0.000000 17 H 1.802734 0.000000 18 H 1.815288 1.817039 0.000000 19 C 5.563737 5.875563 6.952957 0.000000 20 H 4.789537 5.004196 6.220316 1.097572 0.000000 21 H 5.752223 6.370163 7.265732 1.094802 1.810609 22 H 6.530224 6.665674 7.870831 1.093945 1.815761 21 22 21 H 0.000000 22 H 1.816324 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2971002 0.7779193 0.5707811 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 430.0251943028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000555 0.000083 0.000232 Rot= 1.000000 0.000040 -0.000016 0.000079 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205599691504 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.92D-04 Max=3.91D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.17D-05 Max=8.36D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.09D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.29D-06 Max=3.98D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.27D-07 Max=5.18D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.79D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.38D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000558404 -0.000342950 0.000601016 2 6 0.000261639 -0.000143258 0.000383495 3 6 0.000053061 0.000248849 -0.000482069 4 6 0.000220494 0.000347428 -0.000652472 5 1 -0.000005009 0.000022013 0.000065894 6 1 -0.000037434 -0.000006719 -0.000043566 7 1 0.000002673 0.000056522 -0.000128661 8 1 0.000077826 -0.000081530 0.000111490 9 6 0.000146190 0.000387555 -0.000197310 10 6 0.000279173 -0.000470789 -0.000009184 11 8 -0.000124841 0.000524030 0.000466975 12 8 -0.000453473 -0.000749882 0.000025199 13 8 0.000302313 0.000486389 -0.000464299 14 8 0.000925902 -0.000648602 -0.000421061 15 6 -0.000247409 0.000188866 0.000319160 16 1 -0.000066404 0.000041546 0.000012713 17 1 -0.000006205 0.000001919 0.000043003 18 1 -0.000020224 -0.000004285 0.000054914 19 6 -0.001379595 0.000059737 0.000230846 20 1 -0.000218970 -0.000084497 0.000077879 21 1 -0.000136729 0.000091764 -0.000012926 22 1 -0.000131383 0.000075892 0.000018963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379595 RMS 0.000349027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.013971135 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17339 NET REACTION COORDINATE UP TO THIS POINT = 6.76253 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693998 2.362914 0.297760 2 6 0 -1.055460 1.104399 -0.487811 3 6 0 0.483930 1.036952 -0.849973 4 6 0 0.617348 2.283993 0.022555 5 1 0 -1.708691 1.261716 -1.369834 6 1 0 0.670743 1.229022 -1.930967 7 1 0 1.503942 2.822306 0.264399 8 1 0 -1.337849 3.003368 0.853043 9 6 0 1.253779 -0.197114 -0.462752 10 6 0 -1.550567 -0.045232 0.352163 11 8 0 0.959650 -1.356819 -0.631863 12 8 0 -1.451198 -0.220318 1.541013 13 8 0 2.461826 0.174313 0.077025 14 8 0 -2.176536 -0.937498 -0.486007 15 6 0 3.365581 -0.903998 0.448324 16 1 0 2.973614 -1.401068 1.341494 17 1 0 3.468265 -1.613760 -0.378908 18 1 0 4.299525 -0.370133 0.652636 19 6 0 -2.366858 -2.284492 0.029983 20 1 0 -1.403402 -2.803314 -0.053383 21 1 0 -2.716309 -2.257518 1.067232 22 1 0 -3.116437 -2.704265 -0.647251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526969 0.000000 3 C 2.112576 1.582856 0.000000 4 C 1.342235 2.109551 1.527814 0.000000 5 H 2.241229 1.108793 2.264589 2.897285 0.000000 6 H 2.848763 2.253443 1.113705 2.220825 2.444923 7 H 2.245683 3.172942 2.338747 1.065043 3.927744 8 H 1.064455 2.341733 3.175835 2.242768 2.848167 9 C 3.305443 2.650878 1.505167 2.607002 3.424502 10 C 2.556528 1.507428 2.599121 3.199029 2.167577 11 O 4.175543 3.184182 2.450311 3.714963 3.810692 12 O 2.965151 2.455120 3.322990 3.585551 3.276547 13 O 3.846807 3.681766 2.348520 2.802823 4.546324 14 O 3.702017 2.329412 3.333017 4.294465 2.415900 15 C 5.213018 4.945262 3.709013 4.230526 5.808981 16 H 5.358014 5.084994 4.116430 4.568508 6.030398 17 H 5.796226 5.278668 4.019258 4.845759 6.004263 18 H 5.703574 5.670162 4.335492 4.582556 6.546143 19 C 4.946569 3.670485 4.464673 5.456794 3.868884 20 H 5.226515 3.947152 4.352496 5.474476 4.283773 21 H 5.101982 4.059441 4.977021 5.729742 4.397680 22 H 5.695398 4.333471 5.196195 6.266779 4.269997 6 7 8 9 10 6 H 0.000000 7 H 2.837676 0.000000 8 H 3.864383 2.907759 0.000000 9 C 2.128251 3.115803 4.323302 0.000000 10 C 3.430834 4.190525 3.096787 2.924297 0.000000 11 O 2.908214 4.308668 5.147298 1.208315 2.998292 12 O 4.319475 4.429465 3.298227 3.366380 1.205775 13 O 2.890056 2.822148 4.800342 1.374298 4.027803 14 O 3.858590 5.314617 4.245806 3.509384 1.374956 15 C 4.180066 4.169516 6.128095 2.406128 4.991516 16 H 4.788485 4.599669 6.182746 2.768147 4.825482 17 H 4.279769 4.893985 6.777485 2.630183 5.308805 18 H 4.732903 4.261183 6.572721 3.248168 5.866807 19 C 5.041540 6.412287 5.449564 4.208200 2.405081 20 H 4.907864 6.340444 5.877368 3.744392 2.791619 21 H 5.711154 6.652794 5.442696 4.727337 2.600863 22 H 5.609047 7.260991 6.163710 5.041690 3.243645 11 12 13 14 15 11 O 0.000000 12 O 3.438781 0.000000 13 O 2.259075 4.196517 0.000000 14 O 3.167455 2.269201 4.802867 0.000000 15 C 2.675884 4.986256 1.455125 5.620423 0.000000 16 H 2.819955 4.583987 2.083898 5.484406 1.094746 17 H 2.534394 5.461583 2.101904 5.686175 1.094815 18 H 3.711907 5.820866 2.001222 6.599832 1.094992 19 C 3.516287 2.717068 5.418868 1.454944 5.911145 20 H 2.830372 3.035827 4.880908 2.065470 5.157743 21 H 4.148597 2.444413 5.805807 2.108639 6.261345 22 H 4.293057 3.705605 6.318845 2.007705 6.815996 16 17 18 19 20 16 H 0.000000 17 H 1.802692 0.000000 18 H 1.815321 1.817054 0.000000 19 C 5.569663 5.887761 6.963701 0.000000 20 H 4.803150 5.025351 6.240370 1.097439 0.000000 21 H 5.760551 6.383941 7.277090 1.094865 1.810357 22 H 6.537748 6.679784 7.882536 1.093949 1.815758 21 22 21 H 0.000000 22 H 1.816353 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2984988 0.7766544 0.5705438 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9896534902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000576 0.000109 0.000239 Rot= 1.000000 0.000042 -0.000009 0.000080 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205741768204 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=3.93D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.15D-05 Max=8.43D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.08D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.28D-06 Max=3.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.26D-07 Max=5.21D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.85D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.36D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000484901 -0.000301926 0.000508465 2 6 0.000219681 -0.000135472 0.000338908 3 6 0.000032676 0.000185552 -0.000405173 4 6 0.000180295 0.000264237 -0.000541220 5 1 -0.000004623 0.000016988 0.000058377 6 1 -0.000033960 -0.000006960 -0.000035815 7 1 0.000001107 0.000043647 -0.000107428 8 1 0.000068399 -0.000069269 0.000092701 9 6 0.000145224 0.000315132 -0.000186943 10 6 0.000237015 -0.000412827 0.000008301 11 8 -0.000020753 0.000414266 0.000393929 12 8 -0.000377175 -0.000679352 0.000032811 13 8 0.000293505 0.000450699 -0.000468333 14 8 0.000777856 -0.000556034 -0.000346456 15 6 -0.000191330 0.000223373 0.000307790 16 1 -0.000057692 0.000043850 0.000011636 17 1 0.000000761 0.000005089 0.000043321 18 1 -0.000018285 0.000003507 0.000052395 19 6 -0.001284486 0.000101084 0.000179208 20 1 -0.000208720 -0.000065952 0.000071153 21 1 -0.000128273 0.000085984 -0.000019069 22 1 -0.000116123 0.000074383 0.000011443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284486 RMS 0.000307386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 23 Maximum DWI gradient std dev = 0.015932318 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17339 NET REACTION COORDINATE UP TO THIS POINT = 6.93592 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689796 2.359885 0.302791 2 6 0 -1.053400 1.102909 -0.484466 3 6 0 0.484288 1.038557 -0.853898 4 6 0 0.619623 2.286317 0.017232 5 1 0 -1.709740 1.263734 -1.363787 6 1 0 0.666857 1.228281 -1.935792 7 1 0 1.505950 2.827991 0.252402 8 1 0 -1.331526 2.996590 0.864824 9 6 0 1.255330 -0.194034 -0.464636 10 6 0 -1.548240 -0.049246 0.352260 11 8 0 0.959801 -1.354019 -0.629037 12 8 0 -1.453893 -0.225429 1.541419 13 8 0 2.464063 0.177825 0.073339 14 8 0 -2.170930 -0.940999 -0.488736 15 6 0 3.363911 -0.901494 0.451471 16 1 0 2.966698 -1.395992 1.343777 17 1 0 3.468972 -1.613179 -0.373810 18 1 0 4.297933 -0.369109 0.659078 19 6 0 -2.380220 -2.283472 0.031759 20 1 0 -1.423109 -2.814603 -0.045179 21 1 0 -2.733662 -2.248098 1.067465 22 1 0 -3.132150 -2.696575 -0.646983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527079 0.000000 3 C 2.112418 1.582752 0.000000 4 C 1.342212 2.109777 1.527772 0.000000 5 H 2.240383 1.108988 2.263725 2.894620 0.000000 6 H 2.851717 2.254185 1.113473 2.221706 2.444722 7 H 2.245654 3.173193 2.338754 1.065031 3.924237 8 H 1.064468 2.341787 3.175702 2.242741 2.848253 9 C 3.300752 2.648148 1.505095 2.605467 3.424208 10 C 2.557985 1.507461 2.601788 3.204174 2.166752 11 O 4.169240 3.179682 2.449714 3.712874 3.810373 12 O 2.966799 2.455420 3.330428 3.596037 3.274643 13 O 3.841987 3.679602 2.349498 2.801936 4.545896 14 O 3.703527 2.329474 3.331992 4.296366 2.416455 15 C 5.204925 4.940268 3.709450 4.228690 5.807350 16 H 5.344175 5.074265 4.113291 4.563757 6.022800 17 H 5.791233 5.276479 4.021260 4.845387 6.006309 18 H 5.696647 5.666683 4.337570 4.581835 6.546014 19 C 4.948915 3.673488 4.475005 5.466465 3.870369 20 H 5.237764 3.959364 4.374819 5.495092 4.295779 21 H 5.098591 4.057218 4.984871 5.736587 4.392307 22 H 5.695170 4.334016 5.203138 6.272655 4.268618 6 7 8 9 10 6 H 0.000000 7 H 2.837489 0.000000 8 H 3.868321 2.907707 0.000000 9 C 2.129221 3.116022 4.317333 0.000000 10 C 3.431313 4.197206 3.096256 2.923745 0.000000 11 O 2.908900 4.308645 5.139027 1.208276 2.992599 12 O 4.324564 4.443603 3.294565 3.371221 1.205837 13 O 2.893098 2.823725 4.793577 1.374312 4.028391 14 O 3.853931 5.317332 4.247508 3.506821 1.374860 15 C 4.184384 4.171416 6.116621 2.405383 4.986522 16 H 4.788700 4.600752 6.164325 2.764749 4.814716 17 H 4.285502 4.895875 6.769710 2.631052 5.305232 18 H 4.740223 4.264036 6.562094 3.248203 5.862951 19 C 5.048599 6.424800 5.447275 4.222485 2.405551 20 H 4.928214 6.364496 5.882725 3.770592 2.796572 21 H 5.715619 6.663732 5.432660 4.741156 2.598402 22 H 5.612306 7.269229 6.159540 5.054299 3.242778 11 12 13 14 15 11 O 0.000000 12 O 3.436643 0.000000 13 O 2.258912 4.203363 0.000000 14 O 3.160973 2.268857 4.801131 0.000000 15 C 2.674326 4.985608 1.455211 5.614269 0.000000 16 H 2.814496 4.577216 2.084120 5.473604 1.094768 17 H 2.535398 5.461553 2.101780 5.680980 1.094816 18 H 3.711120 5.820883 2.001326 6.594750 1.094958 19 C 3.529345 2.715271 5.433857 1.454975 5.922927 20 H 2.855251 3.036785 4.907014 2.065520 5.179016 21 H 4.161630 2.440007 5.821489 2.108776 6.274806 22 H 4.306605 3.703001 6.332349 2.007744 6.828450 16 17 18 19 20 16 H 0.000000 17 H 1.802653 0.000000 18 H 1.815349 1.817071 0.000000 19 C 5.576607 5.901427 6.975389 0.000000 20 H 4.817890 5.048157 6.261529 1.097307 0.000000 21 H 5.770315 6.399459 7.289768 1.094924 1.810097 22 H 6.546036 6.695012 7.894874 1.093958 1.815742 21 22 21 H 0.000000 22 H 1.816386 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3001343 0.7751947 0.5702515 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9472517366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000591 0.000137 0.000242 Rot= 1.000000 0.000043 -0.000001 0.000080 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205867331497 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.91D-04 Max=3.94D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.12D-05 Max=8.50D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.07D-05 Max=2.75D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.28D-06 Max=3.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.25D-07 Max=5.23D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.90D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.84D-08 Max=1.35D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000417685 -0.000270578 0.000426558 2 6 0.000186736 -0.000132112 0.000293338 3 6 0.000021455 0.000131746 -0.000338126 4 6 0.000147333 0.000192391 -0.000442786 5 1 -0.000003682 0.000012288 0.000050770 6 1 -0.000029897 -0.000006984 -0.000029135 7 1 0.000000050 0.000032849 -0.000088510 8 1 0.000059415 -0.000059308 0.000076437 9 6 0.000145028 0.000251279 -0.000174095 10 6 0.000197455 -0.000361357 0.000020082 11 8 0.000061171 0.000320894 0.000325981 12 8 -0.000307467 -0.000607339 0.000036845 13 8 0.000280548 0.000413708 -0.000452822 14 8 0.000620674 -0.000468943 -0.000274586 15 6 -0.000132428 0.000253807 0.000290200 16 1 -0.000047828 0.000044948 0.000010449 17 1 0.000007150 0.000008597 0.000042656 18 1 -0.000015763 0.000010972 0.000048638 19 6 -0.001189513 0.000131272 0.000133207 20 1 -0.000197144 -0.000048729 0.000064012 21 1 -0.000119478 0.000079366 -0.000024157 22 1 -0.000101500 0.000071234 0.000005044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189513 RMS 0.000269286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 23 Maximum DWI gradient std dev = 0.018108126 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17338 NET REACTION COORDINATE UP TO THIS POINT = 7.10930 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685728 2.356783 0.307574 2 6 0 -1.051411 1.101249 -0.481210 3 6 0 0.484594 1.039792 -0.857602 4 6 0 0.621783 2.288173 0.012305 5 1 0 -1.710736 1.265372 -1.357925 6 1 0 0.663035 1.227429 -1.940328 7 1 0 1.507844 2.832917 0.241251 8 1 0 -1.325373 2.990007 0.875903 9 6 0 1.257086 -0.191265 -0.466606 10 6 0 -1.546055 -0.053217 0.352490 11 8 0 0.960631 -1.351607 -0.626408 12 8 0 -1.456354 -0.230595 1.541884 13 8 0 2.466468 0.181489 0.069366 14 8 0 -2.165979 -0.944196 -0.491223 15 6 0 3.362730 -0.898321 0.454804 16 1 0 2.960288 -1.390169 1.346258 17 1 0 3.470659 -1.612097 -0.368297 18 1 0 4.296534 -0.366949 0.665795 19 6 0 -2.394277 -2.282016 0.033270 20 1 0 -1.443627 -2.825291 -0.036808 21 1 0 -2.752168 -2.238431 1.067189 22 1 0 -3.148059 -2.688356 -0.647520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527177 0.000000 3 C 2.112286 1.582642 0.000000 4 C 1.342191 2.109957 1.527748 0.000000 5 H 2.239577 1.109178 2.262892 2.892109 0.000000 6 H 2.854412 2.254832 1.113258 2.222533 2.444467 7 H 2.245632 3.173391 2.338764 1.065020 3.920946 8 H 1.064478 2.341840 3.175587 2.242718 2.848308 9 C 3.296427 2.645744 1.505033 2.603954 3.424063 10 C 2.559352 1.507489 2.604329 3.208949 2.165945 11 O 4.163530 3.175830 2.449256 3.710899 3.810499 12 O 2.968487 2.455748 3.337469 3.605892 3.272846 13 O 3.837315 3.677575 2.350272 2.800756 4.545437 14 O 3.704819 2.329422 3.331062 4.298065 2.416735 15 C 5.196863 4.935487 3.709765 4.226385 5.805825 16 H 5.330286 5.063648 4.109839 4.558315 6.015228 17 H 5.786568 5.274856 4.023496 4.844900 6.008830 18 H 5.689462 5.663192 4.339418 4.580450 6.545778 19 C 4.951044 3.676202 4.485082 5.475735 3.871255 20 H 5.248514 3.971025 4.396658 5.515055 4.306996 21 H 5.095408 4.055069 4.992814 5.743385 4.386616 22 H 5.694621 4.334132 5.209548 6.277970 4.266443 6 7 8 9 10 6 H 0.000000 7 H 2.837355 0.000000 8 H 3.871899 2.907675 0.000000 9 C 2.130128 3.116025 4.311833 0.000000 10 C 3.431785 4.203385 3.095783 2.923623 0.000000 11 O 2.909704 4.308424 5.131507 1.208229 2.987897 12 O 4.329370 4.456817 3.291347 3.376142 1.205888 13 O 2.895727 2.824637 4.787100 1.374342 4.029340 14 O 3.849568 5.319781 4.248953 3.504980 1.374773 15 C 4.188534 4.172330 6.105302 2.404716 4.982051 16 H 4.788616 4.600553 6.146061 2.761294 4.804388 17 H 4.291496 4.897176 6.762345 2.632173 5.302552 18 H 4.747235 4.265697 6.551269 3.248299 5.859388 19 C 5.055536 6.436795 5.444888 4.237165 2.406018 20 H 4.948327 6.387786 5.887674 3.796929 2.801149 21 H 5.720223 6.674462 5.422997 4.755789 2.596279 22 H 5.615083 7.276799 6.155226 5.066902 3.241974 11 12 13 14 15 11 O 0.000000 12 O 3.435109 0.000000 13 O 2.258767 4.210303 0.000000 14 O 3.155938 2.268550 4.800103 0.000000 15 C 2.672932 4.985094 1.455278 5.609250 0.000000 16 H 2.809186 4.570515 2.084327 5.463867 1.094790 17 H 2.536674 5.461941 2.101642 5.677402 1.094815 18 H 3.710471 5.820811 2.001413 6.590598 1.094927 19 C 3.543478 2.713658 5.449495 1.454983 5.935943 20 H 2.880942 3.037248 4.933643 2.065624 5.201534 21 H 4.176075 2.436365 5.838306 2.108865 6.289903 22 H 4.320726 3.700803 6.346088 2.007736 6.841762 16 17 18 19 20 16 H 0.000000 17 H 1.802617 0.000000 18 H 1.815368 1.817088 0.000000 19 C 5.584863 5.916715 6.988170 0.000000 20 H 4.833933 5.072665 6.283832 1.097175 0.000000 21 H 5.781832 6.416891 7.303955 1.094976 1.809832 22 H 6.555329 6.711462 7.907951 1.093972 1.815711 21 22 21 H 0.000000 22 H 1.816422 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3020444 0.7735080 0.5698906 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8963908367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000597 0.000165 0.000242 Rot= 1.000000 0.000044 0.000007 0.000079 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.205977877401 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=3.96D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.10D-05 Max=8.56D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.07D-05 Max=2.75D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.27D-06 Max=3.99D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.23D-07 Max=5.25D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.93D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.33D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.83D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356229 -0.000245207 0.000353994 2 6 0.000159911 -0.000130589 0.000248627 3 6 0.000016293 0.000086058 -0.000279249 4 6 0.000120293 0.000131508 -0.000357111 5 1 -0.000002477 0.000008121 0.000043271 6 1 -0.000025591 -0.000006976 -0.000023394 7 1 -0.000000577 0.000023917 -0.000071906 8 1 0.000050945 -0.000050980 0.000062370 9 6 0.000144881 0.000195738 -0.000158226 10 6 0.000160339 -0.000315400 0.000026567 11 8 0.000126091 0.000241627 0.000264606 12 8 -0.000243112 -0.000538619 0.000036962 13 8 0.000264255 0.000376898 -0.000421221 14 8 0.000462357 -0.000387194 -0.000209296 15 6 -0.000073734 0.000278228 0.000266683 16 1 -0.000037432 0.000044783 0.000009261 17 1 0.000012661 0.000012165 0.000041005 18 1 -0.000012787 0.000017641 0.000043795 19 6 -0.001095849 0.000152318 0.000094504 20 1 -0.000184403 -0.000033226 0.000056792 21 1 -0.000110420 0.000072419 -0.000028068 22 1 -0.000087874 0.000066769 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095849 RMS 0.000235013 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.020413955 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17336 NET REACTION COORDINATE UP TO THIS POINT = 7.28266 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681825 2.353575 0.312075 2 6 0 -1.049475 1.099385 -0.478102 3 6 0 0.484891 1.040635 -0.861063 4 6 0 0.623829 2.289540 0.007798 5 1 0 -1.711610 1.266585 -1.352350 6 1 0 0.659371 1.226444 -1.944548 7 1 0 1.509625 2.837069 0.231011 8 1 0 -1.319461 2.983574 0.886228 9 6 0 1.259075 -0.188830 -0.468615 10 6 0 -1.544053 -0.057141 0.352822 11 8 0 0.962169 -1.349600 -0.624004 12 8 0 -1.458522 -0.235802 1.542373 13 8 0 2.469020 0.185292 0.065236 14 8 0 -2.161927 -0.947023 -0.493430 15 6 0 3.362173 -0.894423 0.458249 16 1 0 2.954702 -1.383637 1.348894 17 1 0 3.473412 -1.610401 -0.362490 18 1 0 4.295446 -0.363519 0.672604 19 6 0 -2.409017 -2.280124 0.034513 20 1 0 -1.464856 -2.835211 -0.028335 21 1 0 -2.771793 -2.228596 1.066409 22 1 0 -3.164100 -2.679729 -0.648849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527265 0.000000 3 C 2.112176 1.582527 0.000000 4 C 1.342169 2.110098 1.527738 0.000000 5 H 2.238820 1.109364 2.262086 2.889761 0.000000 6 H 2.856847 2.255385 1.113063 2.223306 2.444148 7 H 2.245616 3.173544 2.338777 1.065010 3.917883 8 H 1.064487 2.341892 3.175488 2.242699 2.848345 9 C 3.292474 2.643670 1.504978 2.602464 3.424060 10 C 2.560595 1.507512 2.606768 3.213357 2.165164 11 O 4.158420 3.172622 2.448921 3.709041 3.811037 12 O 2.970146 2.456087 3.344047 3.615033 3.271183 13 O 3.832780 3.675676 2.350832 2.799266 4.544933 14 O 3.705871 2.329285 3.330403 4.299651 2.416730 15 C 5.188909 4.930991 3.709958 4.223630 5.804438 16 H 5.316585 5.053390 4.106211 4.552333 6.007900 17 H 5.782226 5.273786 4.025894 4.844252 6.011766 18 H 5.682060 5.659717 4.340980 4.578368 6.545410 19 C 4.952919 3.678616 4.494909 5.484588 3.871551 20 H 5.258566 3.981944 4.417820 5.534165 4.317248 21 H 5.092473 4.053067 5.000901 5.750171 4.380716 22 H 5.693788 4.333878 5.215485 6.282772 4.263571 6 7 8 9 10 6 H 0.000000 7 H 2.837270 0.000000 8 H 3.875123 2.907662 0.000000 9 C 2.130967 3.115817 4.306808 0.000000 10 C 3.432284 4.209066 3.095305 2.923974 0.000000 11 O 2.910588 4.308010 5.124747 1.208174 2.984257 12 O 4.333849 4.469016 3.288503 3.381067 1.205930 13 O 2.897941 2.824861 4.780900 1.374385 4.030662 14 O 3.845701 5.322073 4.250035 3.504101 1.374700 15 C 4.192452 4.172242 6.094237 2.404156 4.978274 16 H 4.788301 4.599160 6.128218 2.757908 4.794846 17 H 4.297607 4.897825 6.755408 2.633518 5.300872 18 H 4.753789 4.266095 6.540324 3.248453 5.856267 19 C 5.062381 6.448259 5.442341 4.252241 2.406479 20 H 4.968023 6.410114 5.892014 3.823216 2.805214 21 H 5.725037 6.685013 5.413729 4.771251 2.594566 22 H 5.617468 7.283744 6.150786 5.079521 3.241276 11 12 13 14 15 11 O 0.000000 12 O 3.434164 0.000000 13 O 2.258660 4.217208 0.000000 14 O 3.152633 2.268283 4.799991 0.000000 15 C 2.671793 4.984798 1.455323 5.605724 0.000000 16 H 2.804224 4.564154 2.084515 5.455702 1.094811 17 H 2.538256 5.462783 2.101491 5.675760 1.094811 18 H 3.710024 5.820735 2.001479 6.587698 1.094899 19 C 3.558710 2.712257 5.465755 1.454970 5.950325 20 H 2.907286 3.037119 4.960602 2.065787 5.225288 21 H 4.191969 2.433609 5.856221 2.108902 6.306776 22 H 4.335431 3.699085 6.360056 2.007680 6.856036 16 17 18 19 20 16 H 0.000000 17 H 1.802587 0.000000 18 H 1.815379 1.817106 0.000000 19 C 5.594709 5.933727 7.002168 0.000000 20 H 4.851425 5.098854 6.307270 1.097047 0.000000 21 H 5.795386 6.436342 7.319799 1.095021 1.809566 22 H 6.565864 6.729192 7.921861 1.093992 1.815666 21 22 21 H 0.000000 22 H 1.816463 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3042589 0.7715690 0.5694474 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.8355953006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000596 0.000193 0.000237 Rot= 1.000000 0.000045 0.000013 0.000076 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206074995782 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.87D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.90D-04 Max=3.97D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.08D-05 Max=8.62D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.06D-05 Max=2.75D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.26D-06 Max=3.98D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.23D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.97D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.32D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299981 -0.000223166 0.000289785 2 6 0.000137259 -0.000129233 0.000206192 3 6 0.000014947 0.000047674 -0.000227422 4 6 0.000098123 0.000081253 -0.000283913 5 1 -0.000001234 0.000004586 0.000036046 6 1 -0.000021295 -0.000007023 -0.000018502 7 1 -0.000000845 0.000016693 -0.000057569 8 1 0.000042992 -0.000043782 0.000050253 9 6 0.000144189 0.000148351 -0.000139414 10 6 0.000126156 -0.000274481 0.000028413 11 8 0.000177320 0.000174876 0.000211002 12 8 -0.000183329 -0.000476558 0.000033314 13 8 0.000245339 0.000341536 -0.000377374 14 8 0.000310646 -0.000311065 -0.000153132 15 6 -0.000018038 0.000295314 0.000238102 16 1 -0.000027091 0.000043389 0.000008209 17 1 0.000017095 0.000015511 0.000038391 18 1 -0.000009511 0.000023148 0.000038104 19 6 -0.001005095 0.000165940 0.000063952 20 1 -0.000170731 -0.000019850 0.000049797 21 1 -0.000101270 0.000065521 -0.000030728 22 1 -0.000075608 0.000061366 -0.000003506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005095 RMS 0.000204991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.022681345 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17333 NET REACTION COORDINATE UP TO THIS POINT = 7.45599 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678130 2.350255 0.316242 2 6 0 -1.047591 1.097301 -0.475202 3 6 0 0.485215 1.041065 -0.864243 4 6 0 0.625754 2.290409 0.003736 5 1 0 -1.712304 1.267337 -1.347171 6 1 0 0.655961 1.225295 -1.948412 7 1 0 1.511283 2.840442 0.221750 8 1 0 -1.313882 2.977295 0.895711 9 6 0 1.261312 -0.186751 -0.470594 10 6 0 -1.542276 -0.061000 0.353214 11 8 0 0.964447 -1.348013 -0.621842 12 8 0 -1.460319 -0.241048 1.542839 13 8 0 2.471694 0.189217 0.061105 14 8 0 -2.159003 -0.949408 -0.495331 15 6 0 3.362366 -0.889786 0.461707 16 1 0 2.950262 -1.376485 1.351622 17 1 0 3.477263 -1.607999 -0.356563 18 1 0 4.294793 -0.358747 0.679269 19 6 0 -2.424395 -2.277801 0.035502 20 1 0 -1.486650 -2.844202 -0.019831 21 1 0 -2.792430 -2.218665 1.065164 22 1 0 -3.180202 -2.670835 -0.650902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527343 0.000000 3 C 2.112083 1.582406 0.000000 4 C 1.342146 2.110207 1.527743 0.000000 5 H 2.238118 1.109544 2.261307 2.887585 0.000000 6 H 2.859020 2.255841 1.112887 2.224020 2.443755 7 H 2.245606 3.173661 2.338793 1.065002 3.915060 8 H 1.064492 2.341941 3.175401 2.242681 2.848371 9 C 3.288913 2.641940 1.504932 2.601009 3.424201 10 C 2.561692 1.507530 2.609112 3.217392 2.164416 11 O 4.153944 3.170073 2.448697 3.707314 3.811976 12 O 2.971735 2.456422 3.350068 3.623370 3.269691 13 O 3.828390 3.673909 2.351173 2.797462 4.544384 14 O 3.706671 2.329090 3.330160 4.301204 2.416429 15 C 5.181181 4.926869 3.710031 4.220476 5.803232 16 H 5.303380 5.043782 4.102568 4.546014 6.001067 17 H 5.778212 5.273236 4.028353 4.843397 6.015020 18 H 5.674544 5.656319 4.342210 4.575612 6.544909 19 C 4.954509 3.680723 4.504469 5.492992 3.871287 20 H 5.267735 3.991939 4.438083 5.552210 4.326373 21 H 5.089811 4.051274 5.009133 5.756940 4.374728 22 H 5.692721 4.333330 5.221015 6.287113 4.260131 6 7 8 9 10 6 H 0.000000 7 H 2.837231 0.000000 8 H 3.877992 2.907664 0.000000 9 C 2.131730 3.115402 4.302278 0.000000 10 C 3.432824 4.214247 3.094786 2.924821 0.000000 11 O 2.911506 4.307417 5.118793 1.208112 2.981744 12 O 4.337929 4.480098 3.286022 3.385873 1.205961 13 O 2.899742 2.824392 4.774990 1.374438 4.032355 14 O 3.842499 5.324300 4.250673 3.504399 1.374645 15 C 4.196054 4.171174 6.083582 2.403721 4.975356 16 H 4.787828 4.596711 6.111152 2.754721 4.786462 17 H 4.303635 4.897770 6.748939 2.635030 5.300260 18 H 4.759726 4.265216 6.529415 3.248658 5.853746 19 C 5.069141 6.459154 5.439598 4.267676 2.406924 20 H 4.987084 6.431263 5.895582 3.849224 2.808641 21 H 5.730087 6.695362 5.404888 4.787489 2.593314 22 H 5.619564 7.290112 6.146261 5.092173 3.240723 11 12 13 14 15 11 O 0.000000 12 O 3.433759 0.000000 13 O 2.258602 4.223906 0.000000 14 O 3.151322 2.268054 4.800983 0.000000 15 C 2.670967 4.984777 1.455344 5.604016 0.000000 16 H 2.799791 4.558400 2.084678 5.449608 1.094831 17 H 2.540120 5.464064 2.101333 5.676310 1.094805 18 H 3.709817 5.820732 2.001520 6.586354 1.094877 19 C 3.575033 2.711065 5.482565 1.454938 5.966142 20 H 2.934088 3.036287 4.987651 2.066011 5.250198 21 H 4.209293 2.431803 5.875120 2.108883 6.325473 22 H 4.350726 3.697886 6.374227 2.007576 6.871334 16 17 18 19 20 16 H 0.000000 17 H 1.802561 0.000000 18 H 1.815383 1.817122 0.000000 19 C 5.606379 5.952471 7.017457 0.000000 20 H 4.870448 5.126599 6.331770 1.096922 0.000000 21 H 5.811182 6.457807 7.337367 1.095057 1.809301 22 H 6.577844 6.748192 7.936665 1.094015 1.815606 21 22 21 H 0.000000 22 H 1.816509 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3067939 0.7693657 0.5689098 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.7637966882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000585 0.000221 0.000226 Rot= 1.000000 0.000045 0.000019 0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206160392500 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.86D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.89D-04 Max=3.98D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.08D-05 Max=8.67D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.05D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.25D-06 Max=3.97D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.22D-07 Max=5.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=9.99D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.30D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.82D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248499 -0.000202845 0.000233272 2 6 0.000117631 -0.000127217 0.000167091 3 6 0.000015906 0.000016197 -0.000182049 4 6 0.000079913 0.000041277 -0.000222682 5 1 -0.000000110 0.000001692 0.000029240 6 1 -0.000017188 -0.000007124 -0.000014404 7 1 -0.000000842 0.000011043 -0.000045412 8 1 0.000035548 -0.000037391 0.000039913 9 6 0.000142526 0.000108945 -0.000118329 10 6 0.000095735 -0.000238512 0.000026438 11 8 0.000216674 0.000119763 0.000165976 12 8 -0.000127769 -0.000423075 0.000026482 13 8 0.000224647 0.000308565 -0.000325551 14 8 0.000172543 -0.000241211 -0.000107258 15 6 0.000032254 0.000304394 0.000205997 16 1 -0.000017346 0.000040909 0.000007411 17 1 0.000020370 0.000018350 0.000034891 18 1 -0.000006114 0.000027254 0.000031902 19 6 -0.000919101 0.000173581 0.000041576 20 1 -0.000156452 -0.000008965 0.000043272 21 1 -0.000092297 0.000058925 -0.000032103 22 1 -0.000065026 0.000055445 -0.000005673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919101 RMS 0.000179590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 23 Maximum DWI gradient std dev = 0.024644054 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17331 NET REACTION COORDINATE UP TO THIS POINT = 7.62930 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674707 2.346847 0.320010 2 6 0 -1.045767 1.095000 -0.472573 3 6 0 0.485593 1.041074 -0.867097 4 6 0 0.627535 2.290792 0.000142 5 1 0 -1.712770 1.267604 -1.342507 6 1 0 0.652902 1.223956 -1.951873 7 1 0 1.512795 2.843053 0.213534 8 1 0 -1.308749 2.971208 0.904232 9 6 0 1.263797 -0.185042 -0.472457 10 6 0 -1.540756 -0.064774 0.353615 11 8 0 0.967472 -1.346856 -0.619926 12 8 0 -1.461652 -0.246337 1.543224 13 8 0 2.474448 0.193232 0.057148 14 8 0 -2.157390 -0.951288 -0.496919 15 6 0 3.363400 -0.884447 0.465055 16 1 0 2.947258 -1.368861 1.354360 17 1 0 3.482167 -1.604839 -0.350731 18 1 0 4.294695 -0.352657 0.685523 19 6 0 -2.440316 -2.275060 0.036270 20 1 0 -1.508812 -2.852126 -0.011379 21 1 0 -2.813888 -2.208707 1.063524 22 1 0 -3.196285 -2.661823 -0.653551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527414 0.000000 3 C 2.112005 1.582283 0.000000 4 C 1.342122 2.110288 1.527758 0.000000 5 H 2.237477 1.109717 2.260559 2.885593 0.000000 6 H 2.860924 2.256199 1.112734 2.224668 2.443284 7 H 2.245601 3.173747 2.338811 1.064995 3.912489 8 H 1.064495 2.341988 3.175324 2.242664 2.848392 9 C 3.285767 2.640567 1.504893 2.599602 3.424488 10 C 2.562633 1.507540 2.611346 3.221043 2.163712 11 O 4.150142 3.168202 2.448573 3.705741 3.813295 12 O 2.973237 2.456742 3.355419 3.630815 3.268412 13 O 3.824178 3.672288 2.351300 2.795370 4.543798 14 O 3.707212 2.328861 3.330450 4.302785 2.415820 15 C 5.173839 4.923221 3.709991 4.217018 5.802250 16 H 5.291030 5.035130 4.099079 4.539612 5.994989 17 H 5.774541 5.273155 4.030750 4.842311 6.018465 18 H 5.667088 5.653090 4.343084 4.572267 6.544294 19 C 4.955795 3.682526 4.513730 5.500910 3.870506 20 H 5.275876 4.000864 4.457231 5.568995 4.334244 21 H 5.087434 4.049732 5.017464 5.763650 4.368774 22 H 5.691481 4.332575 5.226210 6.291049 4.256274 6 7 8 9 10 6 H 0.000000 7 H 2.837231 0.000000 8 H 3.880503 2.907679 0.000000 9 C 2.132403 3.114795 4.298276 0.000000 10 C 3.433400 4.218916 3.094219 2.926154 0.000000 11 O 2.912406 4.306666 5.113699 1.208042 2.980390 12 O 4.341521 4.489959 3.283943 3.390398 1.205981 13 O 2.901136 2.823258 4.769411 1.374500 4.034393 14 O 3.840094 5.326540 4.250811 3.506030 1.374610 15 C 4.199250 4.169204 6.073543 2.403420 4.973432 16 H 4.787269 4.593407 6.095277 2.751859 4.779581 17 H 4.309348 4.896996 6.742997 2.636628 5.300723 18 H 4.764895 4.263133 6.518780 3.248901 5.851968 19 C 5.075808 6.469435 5.436647 4.283390 2.407339 20 H 5.005294 6.451027 5.898270 3.874698 2.811329 21 H 5.735366 6.705441 5.396511 4.804369 2.592544 22 H 5.621490 7.295953 6.141703 5.104857 3.240343 11 12 13 14 15 11 O 0.000000 12 O 3.433803 0.000000 13 O 2.258601 4.230192 0.000000 14 O 3.152200 2.267861 4.803211 0.000000 15 C 2.670482 4.985053 1.455341 5.604371 0.000000 16 H 2.796040 4.553484 2.084812 5.446010 1.094849 17 H 2.542186 5.465705 2.101172 5.679181 1.094795 18 H 3.709857 5.820866 2.001537 6.586799 1.094860 19 C 3.592378 2.710058 5.499801 1.454892 5.983375 20 H 2.961106 3.034659 5.014505 2.066298 5.276096 21 H 4.227940 2.430957 5.894794 2.108809 6.345920 22 H 4.366594 3.697208 6.388556 2.007428 6.887656 16 17 18 19 20 16 H 0.000000 17 H 1.802539 0.000000 18 H 1.815379 1.817136 0.000000 19 C 5.620009 5.972836 7.034027 0.000000 20 H 4.890999 5.155653 6.357177 1.096802 0.000000 21 H 5.829298 6.481132 7.356613 1.095084 1.809040 22 H 6.591401 6.768355 7.952367 1.094042 1.815535 21 22 21 H 0.000000 22 H 1.816560 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3096451 0.7669054 0.5682705 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.6806573049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000566 0.000247 0.000210 Rot= 1.000000 0.000045 0.000022 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206235849078 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.85D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=3.99D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.09D-05 Max=8.72D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.05D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.24D-06 Max=3.96D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.21D-07 Max=5.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 41 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.28D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.81D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201572 -0.000183540 0.000184059 2 6 0.000100491 -0.000124339 0.000132024 3 6 0.000018190 -0.000008566 -0.000142851 4 6 0.000064799 0.000011053 -0.000172609 5 1 0.000000808 -0.000000620 0.000022985 6 1 -0.000013392 -0.000007220 -0.000011053 7 1 -0.000000683 0.000006834 -0.000035306 8 1 0.000028622 -0.000031655 0.000031214 9 6 0.000139752 0.000077292 -0.000096115 10 6 0.000069960 -0.000207639 0.000021756 11 8 0.000245044 0.000075800 0.000129824 12 8 -0.000076499 -0.000378743 0.000017183 13 8 0.000203270 0.000278525 -0.000270302 14 8 0.000053566 -0.000178558 -0.000071566 15 6 0.000075216 0.000305514 0.000172466 16 1 -0.000008645 0.000037616 0.000006904 17 1 0.000022510 0.000020433 0.000030672 18 1 -0.000002800 0.000029855 0.000025606 19 6 -0.000839662 0.000176491 0.000026624 20 1 -0.000141996 -0.000000754 0.000037399 21 1 -0.000083793 0.000052788 -0.000032216 22 1 -0.000056329 0.000049436 -0.000006696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839662 RMS 0.000158928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 37 Maximum DWI gradient std dev = 0.025984313 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17329 NET REACTION COORDINATE UP TO THIS POINT = 7.80259 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671628 2.343398 0.323311 2 6 0 -1.044016 1.092503 -0.470273 3 6 0 0.486046 1.040679 -0.869585 4 6 0 0.629138 2.290730 -0.002973 5 1 0 -1.712973 1.267372 -1.338463 6 1 0 0.650281 1.222419 -1.954890 7 1 0 1.514120 2.844958 0.206409 8 1 0 -1.304184 2.965377 0.911670 9 6 0 1.266509 -0.183695 -0.474116 10 6 0 -1.539503 -0.068439 0.353977 11 8 0 0.971210 -1.346111 -0.618244 12 8 0 -1.462425 -0.251676 1.543473 13 8 0 2.477239 0.197297 0.053534 14 8 0 -2.157180 -0.952625 -0.498202 15 6 0 3.365307 -0.878508 0.468169 16 1 0 2.945888 -1.360961 1.357019 17 1 0 3.487997 -1.600933 -0.345219 18 1 0 4.295237 -0.345385 0.691112 19 6 0 -2.456639 -2.271932 0.036864 20 1 0 -1.531114 -2.858904 -0.003072 21 1 0 -2.835892 -2.198791 1.061590 22 1 0 -3.212268 -2.652836 -0.656625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527477 0.000000 3 C 2.111939 1.582159 0.000000 4 C 1.342098 2.110347 1.527782 0.000000 5 H 2.236901 1.109881 2.259850 2.883796 0.000000 6 H 2.862558 2.256460 1.112605 2.225244 2.442739 7 H 2.245601 3.173808 2.338829 1.064989 3.910184 8 H 1.064496 2.342031 3.175257 2.242645 2.848408 9 C 3.283058 2.639550 1.504862 2.598268 3.424910 10 C 2.563417 1.507541 2.613445 3.224297 2.163062 11 O 4.147037 3.166997 2.448535 3.704347 3.814950 12 O 2.974653 2.457042 3.359995 3.637301 3.267390 13 O 3.820195 3.670832 2.351232 2.793051 4.543192 14 O 3.707494 2.328617 3.331340 4.304436 2.414900 15 C 5.167060 4.920132 3.709853 4.213392 5.801522 16 H 5.279891 5.027705 4.095908 4.533404 5.989886 17 H 5.771236 5.273460 4.032962 4.840997 6.021943 18 H 5.659910 5.650129 4.343603 4.568494 6.543603 19 C 4.956772 3.684035 4.522658 5.508311 3.869268 20 H 5.282915 4.008636 4.475100 5.584391 4.340794 21 H 5.085330 4.048461 5.025821 5.770228 4.362968 22 H 5.690121 4.331698 5.231150 6.294641 4.252154 6 7 8 9 10 6 H 0.000000 7 H 2.837262 0.000000 8 H 3.882654 2.907702 0.000000 9 C 2.132976 3.114027 4.294825 0.000000 10 C 3.433997 4.223064 3.093612 2.927922 0.000000 11 O 2.913240 4.305794 5.109499 1.207967 2.980157 12 O 4.344540 4.498522 3.282323 3.394462 1.205992 13 O 2.902140 2.821538 4.764223 1.374567 4.036718 14 O 3.838566 5.328841 4.250421 3.509057 1.374598 15 C 4.201961 4.166487 6.064346 2.403252 4.972566 16 H 4.786690 4.589511 6.081007 2.749422 4.774456 17 H 4.314509 4.895552 6.737652 2.638216 5.302185 18 H 4.769175 4.260028 6.508710 3.249168 5.851029 19 C 5.082374 6.479061 5.433493 4.299264 2.407713 20 H 5.022477 6.469264 5.900042 3.899400 2.813228 21 H 5.740839 6.715158 5.388621 4.821691 2.592247 22 H 5.623378 7.301322 6.137153 5.117559 3.240150 11 12 13 14 15 11 O 0.000000 12 O 3.434150 0.000000 13 O 2.258654 4.235853 0.000000 14 O 3.155323 2.267697 4.806721 0.000000 15 C 2.670327 4.985599 1.455316 5.606891 0.000000 16 H 2.793069 4.549561 2.084915 5.445171 1.094864 17 H 2.544345 5.467571 2.101016 5.684340 1.094783 18 H 3.710124 5.821166 2.001531 6.589149 1.094848 19 C 3.610604 2.709201 5.517293 1.454835 6.001892 20 H 2.988077 3.032188 5.040879 2.066643 5.302733 21 H 4.247697 2.431024 5.914962 2.108681 6.367901 22 H 4.382978 3.697019 6.402974 2.007244 6.904919 16 17 18 19 20 16 H 0.000000 17 H 1.802522 0.000000 18 H 1.815370 1.817146 0.000000 19 C 5.635599 5.994575 7.051769 0.000000 20 H 4.912965 5.185656 6.383262 1.096690 0.000000 21 H 5.849634 6.506006 7.377355 1.095101 1.808785 22 H 6.606557 6.789479 7.968900 1.094071 1.815455 21 22 21 H 0.000000 22 H 1.816613 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3127841 0.7642183 0.5675295 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.5868073022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000540 0.000269 0.000188 Rot= 1.000000 0.000045 0.000024 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206303122162 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.84D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.88D-04 Max=4.00D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.09D-05 Max=8.76D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.04D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.23D-06 Max=3.94D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.20D-07 Max=5.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.26D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.81D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159260 -0.000165196 0.000141855 2 6 0.000085669 -0.000120769 0.000101357 3 6 0.000021164 -0.000026848 -0.000109672 4 6 0.000051928 -0.000010272 -0.000132531 5 1 0.000001502 -0.000002450 0.000017404 6 1 -0.000009990 -0.000007235 -0.000008386 7 1 -0.000000506 0.000003893 -0.000027071 8 1 0.000022278 -0.000026560 0.000024008 9 6 0.000135948 0.000052921 -0.000074143 10 6 0.000049406 -0.000181976 0.000015572 11 8 0.000263121 0.000042509 0.000102255 12 8 -0.000029883 -0.000343081 0.000006149 13 8 0.000182516 0.000251544 -0.000216022 14 8 -0.000043044 -0.000124086 -0.000044871 15 6 0.000109562 0.000299439 0.000139843 16 1 -0.000001289 0.000033887 0.000006594 17 1 0.000023622 0.000021607 0.000026008 18 1 0.000000211 0.000031006 0.000019643 19 6 -0.000768039 0.000175848 0.000017784 20 1 -0.000127894 0.000004872 0.000032277 21 1 -0.000076005 0.000047218 -0.000031175 22 1 -0.000049536 0.000043732 -0.000006878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768039 RMS 0.000142713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 39 Maximum DWI gradient std dev = 0.026461228 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17329 NET REACTION COORDINATE UP TO THIS POINT = 7.97588 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668961 2.339963 0.326094 2 6 0 -1.042353 1.089841 -0.468345 3 6 0 0.486590 1.039928 -0.871680 4 6 0 0.630525 2.290298 -0.005616 5 1 0 -1.712898 1.266642 -1.335115 6 1 0 0.648166 1.220707 -1.957437 7 1 0 1.515211 2.846257 0.200382 8 1 0 -1.300302 2.959862 0.917942 9 6 0 1.269415 -0.182677 -0.475497 10 6 0 -1.538496 -0.071982 0.354253 11 8 0 0.975574 -1.345734 -0.616761 12 8 0 -1.462562 -0.257070 1.543538 13 8 0 2.480027 0.201360 0.050394 14 8 0 -2.158357 -0.953415 -0.499206 15 6 0 3.368054 -0.872123 0.470948 16 1 0 2.946211 -1.352998 1.359522 17 1 0 3.494555 -1.596363 -0.340222 18 1 0 4.296454 -0.337172 0.695844 19 6 0 -2.473203 -2.268465 0.037339 20 1 0 -1.553340 -2.864538 0.004997 21 1 0 -2.858129 -2.188975 1.059484 22 1 0 -3.228094 -2.643983 -0.659927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527535 0.000000 3 C 2.111884 1.582036 0.000000 4 C 1.342074 2.110388 1.527812 0.000000 5 H 2.236390 1.110036 2.259186 2.882199 0.000000 6 H 2.863926 2.256629 1.112500 2.225745 2.442134 7 H 2.245605 3.173850 2.338846 1.064986 3.908148 8 H 1.064495 2.342073 3.175197 2.242625 2.848420 9 C 3.280787 2.638868 1.504839 2.597032 3.425443 10 C 2.564052 1.507534 2.615383 3.227154 2.162474 11 O 4.144615 3.166399 2.448565 3.703145 3.816860 12 O 2.975996 2.457319 3.363729 3.642797 3.266651 13 O 3.816511 3.669557 2.351001 2.790601 4.542585 14 O 3.707528 2.328372 3.332852 4.306178 2.413676 15 C 5.161005 4.917648 3.709639 4.209760 5.801056 16 H 5.270238 5.021674 4.093176 4.527649 5.985890 17 H 5.768319 5.274054 4.034889 4.839500 6.025295 18 H 5.653239 5.647528 4.343800 4.564502 6.542884 19 C 4.957447 3.685277 4.531242 5.515187 3.867644 20 H 5.288862 4.015255 4.491629 5.598366 4.346033 21 H 5.083464 4.047461 5.034119 5.776593 4.357401 22 H 5.688683 4.330774 5.235925 6.297951 4.247903 6 7 8 9 10 6 H 0.000000 7 H 2.837316 0.000000 8 H 3.884455 2.907732 0.000000 9 C 2.133444 3.113145 4.291931 0.000000 10 C 3.434595 4.226691 3.092985 2.930034 0.000000 11 O 2.913971 4.304849 5.106180 1.207890 2.980916 12 O 4.346932 4.505756 3.281212 3.397901 1.205994 13 O 2.902786 2.819370 4.759502 1.374638 4.039254 14 O 3.837944 5.331232 4.249506 3.513434 1.374607 15 C 4.204139 4.163242 6.056191 2.403202 4.972733 16 H 4.786145 4.585315 6.068659 2.747470 4.771181 17 H 4.318935 4.893560 6.732964 2.639707 5.304492 18 H 4.772514 4.256174 6.499495 3.249443 5.850953 19 C 5.088850 6.488020 5.430152 4.315170 2.408038 20 H 5.038551 6.485935 5.900943 3.923161 2.814351 21 H 5.746464 6.724412 5.381206 4.839216 2.592382 22 H 5.625367 7.306285 6.132628 5.130265 3.240137 11 12 13 14 15 11 O 0.000000 12 O 3.434616 0.000000 13 O 2.258755 4.240713 0.000000 14 O 3.160578 2.267560 4.811462 0.000000 15 C 2.670464 4.986340 1.455274 5.611508 0.000000 16 H 2.790906 4.546669 2.084987 5.447123 1.094877 17 H 2.546479 5.469484 2.100870 5.691579 1.094771 18 H 3.710577 5.821621 2.001507 6.593367 1.094842 19 C 3.629510 2.708456 5.534861 1.454772 6.021467 20 H 3.014755 3.028900 5.066541 2.067040 5.329816 21 H 4.268270 2.431907 5.935308 2.108507 6.391074 22 H 4.399788 3.697257 6.417412 2.007034 6.922971 16 17 18 19 20 16 H 0.000000 17 H 1.802508 0.000000 18 H 1.815359 1.817152 0.000000 19 C 5.652990 6.017342 7.070487 0.000000 20 H 4.936137 5.216194 6.409753 1.096585 0.000000 21 H 5.871903 6.531995 7.399289 1.095110 1.808536 22 H 6.623206 6.811294 7.986133 1.094100 1.815371 21 22 21 H 0.000000 22 H 1.816667 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3161622 0.7613533 0.5666947 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.4838277903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000510 0.000285 0.000162 Rot= 1.000000 0.000044 0.000024 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206363810694 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=4.02D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.09D-05 Max=8.79D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.04D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.22D-06 Max=3.92D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.20D-07 Max=5.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.81D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121795 -0.000148100 0.000106301 2 6 0.000073140 -0.000116795 0.000075145 3 6 0.000024369 -0.000039136 -0.000082240 4 6 0.000040533 -0.000023944 -0.000100974 5 1 0.000002008 -0.000003901 0.000012593 6 1 -0.000007023 -0.000007105 -0.000006304 7 1 -0.000000438 0.000001997 -0.000020482 8 1 0.000016615 -0.000022157 0.000018111 9 6 0.000131321 0.000035065 -0.000053717 10 6 0.000034093 -0.000161367 0.000008941 11 8 0.000271904 0.000019026 0.000082408 12 8 0.000011637 -0.000314930 -0.000005917 13 8 0.000163657 0.000227430 -0.000166319 14 8 -0.000116761 -0.000078530 -0.000025364 15 6 0.000134826 0.000287525 0.000110174 16 1 0.000004593 0.000030120 0.000006305 17 1 0.000023859 0.000021878 0.000021275 18 1 0.000002731 0.000030907 0.000014366 19 6 -0.000704666 0.000172799 0.000013495 20 1 -0.000114701 0.000008311 0.000027912 21 1 -0.000069049 0.000042278 -0.000029201 22 1 -0.000044442 0.000038630 -0.000006506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704666 RMS 0.000130249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 13 Maximum DWI gradient std dev = 0.026038512 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17330 NET REACTION COORDINATE UP TO THIS POINT = 8.14918 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666757 2.336594 0.328339 2 6 0 -1.040782 1.087050 -0.466812 3 6 0 0.487236 1.038895 -0.873381 4 6 0 0.631663 2.289587 -0.007808 5 1 0 -1.712549 1.265428 -1.332496 6 1 0 0.646592 1.218868 -1.959516 7 1 0 1.516019 2.847087 0.195415 8 1 0 -1.297185 2.954698 0.923024 9 6 0 1.272470 -0.181933 -0.476556 10 6 0 -1.537691 -0.075402 0.354406 11 8 0 0.980438 -1.345653 -0.615431 12 8 0 -1.462014 -0.262526 1.543384 13 8 0 2.482787 0.205373 0.047798 14 8 0 -2.160804 -0.953697 -0.499963 15 6 0 3.371540 -0.865470 0.473333 16 1 0 2.948132 -1.345167 1.361813 17 1 0 3.501609 -1.591267 -0.335861 18 1 0 4.298323 -0.328316 0.699633 19 6 0 -2.489856 -2.264714 0.037753 20 1 0 -1.575323 -2.869110 0.012756 21 1 0 -2.880302 -2.179295 1.057324 22 1 0 -3.243739 -2.635324 -0.663264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527586 0.000000 3 C 2.111837 1.581916 0.000000 4 C 1.342051 2.110415 1.527843 0.000000 5 H 2.235945 1.110179 2.258574 2.880803 0.000000 6 H 2.865045 2.256718 1.112418 2.226169 2.441489 7 H 2.245614 3.173878 2.338862 1.064984 3.906380 8 H 1.064492 2.342114 3.175143 2.242605 2.848426 9 C 3.278939 2.638475 1.504821 2.595914 3.426051 10 C 2.564553 1.507518 2.617145 3.229623 2.161953 11 O 4.142813 3.166301 2.448644 3.702137 3.818914 12 O 2.977280 2.457576 3.366605 3.647322 3.266206 13 O 3.813192 3.668476 2.350650 2.788135 4.542000 14 O 3.707328 2.328132 3.334964 4.308014 2.412170 15 C 5.155782 4.915770 3.709374 4.206282 5.800836 16 H 5.262210 5.017069 4.090948 4.522535 5.983013 17 H 5.765807 5.274832 4.036475 4.837896 6.028385 18 H 5.647268 5.645344 4.343735 4.560514 6.542182 19 C 4.957839 3.686288 4.539501 5.521559 3.865707 20 H 5.293811 4.020811 4.506871 5.611003 4.350050 21 H 5.081777 4.046706 5.042290 5.782673 4.352127 22 H 5.687185 4.329858 5.240630 6.301040 4.243616 6 7 8 9 10 6 H 0.000000 7 H 2.837381 0.000000 8 H 3.885926 2.907767 0.000000 9 C 2.133808 3.112205 4.289570 0.000000 10 C 3.435180 4.229818 3.092358 2.932379 0.000000 11 O 2.914581 4.303880 5.103668 1.207813 2.982464 12 O 4.348685 4.511694 3.280632 3.400597 1.205990 13 O 2.903118 2.816927 4.755312 1.374707 4.041915 14 O 3.838204 5.333717 4.248092 3.519025 1.374635 15 C 4.205777 4.159721 6.049207 2.403249 4.973821 16 H 4.785665 4.581094 6.058390 2.746007 4.769672 17 H 4.322526 4.891197 6.728969 2.641038 5.307434 18 H 4.774934 4.251898 6.491363 3.249713 5.851684 19 C 5.095265 6.496337 5.426641 4.331003 2.408314 20 H 5.053545 6.501127 5.901075 3.945918 2.814772 21 H 5.752201 6.733130 5.374215 4.856723 2.592888 22 H 5.627587 7.310912 6.128110 5.142969 3.240286 11 12 13 14 15 11 O 0.000000 12 O 3.434999 0.000000 13 O 2.258895 4.244662 0.000000 14 O 3.167706 2.267442 4.817304 0.000000 15 C 2.670833 4.987163 1.455221 5.617999 0.000000 16 H 2.789500 4.544718 2.085031 5.451668 1.094888 17 H 2.548488 5.471259 2.100741 5.700557 1.094758 18 H 3.711163 5.822176 2.001471 6.599277 1.094840 19 C 3.648871 2.707793 5.552351 1.454709 6.041818 20 H 3.040963 3.024887 5.091358 2.067480 5.357066 21 H 4.289333 2.433475 5.955544 2.108296 6.415037 22 H 4.416923 3.697839 6.431816 2.006809 6.941624 16 17 18 19 20 16 H 0.000000 17 H 1.802499 0.000000 18 H 1.815347 1.817153 0.000000 19 C 5.671896 6.040759 7.089929 0.000000 20 H 4.960242 5.246871 6.436393 1.096489 0.000000 21 H 5.895687 6.558623 7.422043 1.095112 1.808296 22 H 6.641137 6.833518 8.003904 1.094128 1.815288 21 22 21 H 0.000000 22 H 1.816720 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3197205 0.7583687 0.5657806 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.3739327824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000479 0.000296 0.000135 Rot= 1.000000 0.000044 0.000023 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206419244940 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.83D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.87D-04 Max=4.03D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.09D-05 Max=8.83D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.21D-06 Max=3.89D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.19D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089371 -0.000132581 0.000076877 2 6 0.000062815 -0.000112671 0.000053166 3 6 0.000027443 -0.000046192 -0.000060080 4 6 0.000030081 -0.000031514 -0.000076327 5 1 0.000002384 -0.000005065 0.000008594 6 1 -0.000004508 -0.000006805 -0.000004690 7 1 -0.000000558 0.000000891 -0.000015268 8 1 0.000011716 -0.000018487 0.000013319 9 6 0.000126157 0.000022689 -0.000035748 10 6 0.000023528 -0.000145299 0.000002683 11 8 0.000272827 0.000003938 0.000068989 12 8 0.000047745 -0.000292798 -0.000018434 13 8 0.000147569 0.000205844 -0.000123521 14 8 -0.000169517 -0.000042017 -0.000011153 15 6 0.000151406 0.000271437 0.000084793 16 1 0.000009025 0.000026620 0.000005874 17 1 0.000023410 0.000021398 0.000016852 18 1 0.000004658 0.000029862 0.000009977 19 6 -0.000649087 0.000168311 0.000012271 20 1 -0.000102843 0.000010139 0.000024246 21 1 -0.000062913 0.000038013 -0.000026601 22 1 -0.000040709 0.000034287 -0.000005819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649087 RMS 0.000120616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt185 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 15 Maximum DWI gradient std dev = 0.024924169 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17333 NET REACTION COORDINATE UP TO THIS POINT = 8.32251 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665042 2.333326 0.330055 2 6 0 -1.039301 1.084161 -0.465671 3 6 0 0.487989 1.037665 -0.874711 4 6 0 0.632530 2.288694 -0.009589 5 1 0 -1.711940 1.263758 -1.330595 6 1 0 0.645564 1.216966 -1.961155 7 1 0 1.516506 2.847591 0.191433 8 1 0 -1.294873 2.949889 0.926961 9 6 0 1.275635 -0.181394 -0.477280 10 6 0 -1.537026 -0.078713 0.354415 11 8 0 0.985663 -1.345783 -0.614197 12 8 0 -1.460768 -0.268048 1.542996 13 8 0 2.485511 0.209299 0.045751 14 8 0 -2.164339 -0.953535 -0.500513 15 6 0 3.375627 -0.858719 0.475316 16 1 0 2.951435 -1.337608 1.363869 17 1 0 3.508942 -1.585805 -0.332174 18 1 0 4.300772 -0.319118 0.702499 19 6 0 -2.506478 -2.260736 0.038157 20 1 0 -1.596970 -2.872757 0.020158 21 1 0 -2.902171 -2.169763 1.055218 22 1 0 -3.259214 -2.626871 -0.666476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527634 0.000000 3 C 2.111796 1.581800 0.000000 4 C 1.342029 2.110433 1.527875 0.000000 5 H 2.235560 1.110312 2.258016 2.879599 0.000000 6 H 2.865936 2.256741 1.112357 2.226517 2.440824 7 H 2.245626 3.173896 2.338876 1.064983 3.904863 8 H 1.064487 2.342153 3.175094 2.242585 2.848428 9 C 3.277474 2.638312 1.504806 2.594928 3.426692 10 C 2.564933 1.507497 2.618729 3.231732 2.161500 11 O 4.141531 3.166569 2.448749 3.701307 3.820993 12 O 2.978515 2.457814 3.368657 3.650938 3.266044 13 O 3.810289 3.667593 2.350220 2.785765 4.541455 14 O 3.706912 2.327903 3.337626 4.309934 2.410414 15 C 5.151433 4.914451 3.709083 4.203085 5.800824 16 H 5.255800 5.013796 4.089221 4.518161 5.981163 17 H 5.763704 5.275704 4.037710 4.836275 6.031125 18 H 5.642117 5.643597 4.343474 4.556726 6.541535 19 C 4.957973 3.687111 4.547484 5.527473 3.863526 20 H 5.297908 4.025447 4.520979 5.622467 4.352989 21 H 5.080199 4.046160 5.050288 5.788416 4.347163 22 H 5.685627 4.328983 5.245352 6.303963 4.239352 6 7 8 9 10 6 H 0.000000 7 H 2.837448 0.000000 8 H 3.887098 2.907803 0.000000 9 C 2.134078 3.111261 4.287696 0.000000 10 C 3.435746 4.232479 3.091743 2.934847 0.000000 11 O 2.915072 4.302931 5.101843 1.207739 2.984566 12 O 4.349825 4.516424 3.280570 3.402488 1.205980 13 O 2.903183 2.814388 4.751702 1.374774 4.044630 14 O 3.839285 5.336288 4.246219 3.525644 1.374677 15 C 4.206912 4.156159 6.043430 2.403367 4.975659 16 H 4.785256 4.577065 6.050178 2.744989 4.769706 17 H 4.325280 4.888657 6.725666 2.642175 5.310793 18 H 4.776521 4.247514 6.484446 3.249969 5.853106 19 C 5.101669 6.504067 5.422967 4.346691 2.408543 20 H 5.067583 6.515017 5.900573 3.967713 2.814605 21 H 5.758026 6.741266 5.367559 4.874036 2.593691 22 H 5.630148 7.315274 6.123555 5.155678 3.240565 11 12 13 14 15 11 O 0.000000 12 O 3.435115 0.000000 13 O 2.259061 4.247672 0.000000 14 O 3.176365 2.267341 4.824075 0.000000 15 C 2.671367 4.987940 1.455161 5.626052 0.000000 16 H 2.788740 4.543520 2.085052 5.458441 1.094897 17 H 2.550311 5.472729 2.100628 5.710886 1.094746 18 H 3.711830 5.822747 2.001428 6.606617 1.094841 19 C 3.668481 2.707186 5.569658 1.454647 6.062666 20 H 3.066602 3.020281 5.115309 2.067950 5.384258 21 H 4.310585 2.435588 5.975457 2.108057 6.439400 22 H 4.434287 3.698679 6.446162 2.006576 6.960687 16 17 18 19 20 16 H 0.000000 17 H 1.802492 0.000000 18 H 1.815336 1.817152 0.000000 19 C 5.691967 6.064483 7.109844 0.000000 20 H 4.985000 5.277378 6.462974 1.096403 0.000000 21 H 5.920511 6.585457 7.445246 1.095108 1.808066 22 H 6.660080 6.855911 8.022046 1.094155 1.815209 21 22 21 H 0.000000 22 H 1.816772 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3234026 0.7553204 0.5648045 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.2595098264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000450 0.000301 0.000110 Rot= 1.000000 0.000043 0.000021 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206470442424 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=4.04D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.09D-05 Max=8.85D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=3.87D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.19D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061938 -0.000118838 0.000052923 2 6 0.000054501 -0.000108489 0.000035011 3 6 0.000030174 -0.000049094 -0.000042534 4 6 0.000020324 -0.000034615 -0.000057067 5 1 0.000002684 -0.000005993 0.000005378 6 1 -0.000002424 -0.000006347 -0.000003426 7 1 -0.000000874 0.000000343 -0.000011175 8 1 0.000007619 -0.000015542 0.000009433 9 6 0.000120674 0.000014710 -0.000020707 10 6 0.000016835 -0.000133030 -0.000002760 11 8 0.000267598 -0.000004576 0.000060537 12 8 0.000078398 -0.000275206 -0.000030833 13 8 0.000134531 0.000186482 -0.000088555 14 8 -0.000204748 -0.000013932 -0.000000644 15 6 0.000160410 0.000252849 0.000064188 16 1 0.000012138 0.000023534 0.000005265 17 1 0.000022464 0.000020400 0.000013023 18 1 0.000005998 0.000028186 0.000006526 19 6 -0.000600283 0.000163109 0.000012924 20 1 -0.000092522 0.000010931 0.000021170 21 1 -0.000057481 0.000034402 -0.000023702 22 1 -0.000037957 0.000030715 -0.000004973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600283 RMS 0.000112929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.023454906 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17336 NET REACTION COORDINATE UP TO THIS POINT = 8.49587 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663815 2.330176 0.331280 2 6 0 -1.037899 1.081198 -0.464906 3 6 0 0.488851 1.036318 -0.875708 4 6 0 0.633116 2.287704 -0.011003 5 1 0 -1.711098 1.261668 -1.329368 6 1 0 0.645059 1.215071 -1.962397 7 1 0 1.516649 2.847903 0.188338 8 1 0 -1.293366 2.945407 0.929844 9 6 0 1.278877 -0.180991 -0.477684 10 6 0 -1.536441 -0.081938 0.354268 11 8 0 0.991115 -1.346042 -0.613008 12 8 0 -1.458838 -0.273646 1.542368 13 8 0 2.488209 0.213113 0.044207 14 8 0 -2.168763 -0.953005 -0.500891 15 6 0 3.380166 -0.852007 0.476927 16 1 0 2.955845 -1.330404 1.365693 17 1 0 3.516372 -1.580136 -0.329125 18 1 0 4.303702 -0.309831 0.704541 19 6 0 -2.522993 -2.256578 0.038596 20 1 0 -1.618250 -2.875639 0.027183 21 1 0 -2.923573 -2.160367 1.053250 22 1 0 -3.274561 -2.618601 -0.669442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527677 0.000000 3 C 2.111759 1.581689 0.000000 4 C 1.342010 2.110445 1.527905 0.000000 5 H 2.235233 1.110433 2.257513 2.878572 0.000000 6 H 2.866629 2.256712 1.112315 2.226796 2.440158 7 H 2.245639 3.173908 2.338889 1.064984 3.903579 8 H 1.064482 2.342192 3.175048 2.242565 2.848424 9 C 3.276344 2.638320 1.504794 2.594081 3.427328 10 C 2.565209 1.507474 2.620143 3.233513 2.161114 11 O 4.140658 3.167069 2.448861 3.700633 3.822993 12 O 2.979712 2.458036 3.369954 3.653731 3.266143 13 O 3.807836 3.666907 2.349753 2.783585 4.540964 14 O 3.706299 2.327687 3.340780 4.311927 2.408445 15 C 5.147939 4.913616 3.708786 4.200255 5.800973 16 H 5.250884 5.011677 4.087947 4.514539 5.980179 17 H 5.761999 5.276601 4.038622 4.834724 6.033471 18 H 5.637835 5.642275 4.343086 4.553284 6.540964 19 C 4.957874 3.687786 4.555252 5.532990 3.861159 20 H 5.301314 4.029332 4.534149 5.632959 4.355016 21 H 5.078654 4.045777 5.058094 5.793791 4.342498 22 H 5.683998 4.328164 5.250167 6.306767 4.235139 6 7 8 9 10 6 H 0.000000 7 H 2.837511 0.000000 8 H 3.888008 2.907838 0.000000 9 C 2.134265 3.110357 4.286249 0.000000 10 C 3.436294 4.234721 3.091147 2.937341 0.000000 11 O 2.915460 4.302036 5.100566 1.207668 2.986993 12 O 4.350407 4.520065 3.280986 3.403568 1.205966 13 O 2.903029 2.811906 4.748693 1.374835 4.047345 14 O 3.841113 5.338932 4.243929 3.533096 1.374731 15 C 4.207603 4.152747 6.038823 2.403531 4.978060 16 H 4.784909 4.573368 6.043865 2.744341 4.770983 17 H 4.327262 4.886122 6.723029 2.643116 5.314372 18 H 4.777400 4.243279 6.478773 3.250204 5.855075 19 C 5.108118 6.511287 5.419128 4.362203 2.408732 20 H 5.080838 6.527825 5.899570 3.988654 2.813973 21 H 5.763927 6.748808 5.361131 4.891040 2.594721 22 H 5.633134 7.319436 6.118908 5.168414 3.240941 11 12 13 14 15 11 O 0.000000 12 O 3.434814 0.000000 13 O 2.259244 4.249777 0.000000 14 O 3.186202 2.267251 4.831599 0.000000 15 C 2.672001 4.988550 1.455100 5.635330 0.000000 16 H 2.788487 4.542838 2.085055 5.467007 1.094905 17 H 2.551923 5.473767 2.100533 5.722199 1.094735 18 H 3.712533 5.823241 2.001382 6.615100 1.094843 19 C 3.688173 2.706617 5.586730 1.454588 6.083769 20 H 3.091650 3.015222 5.138452 2.068442 5.411240 21 H 4.331781 2.438114 5.994912 2.107799 6.463829 22 H 4.451807 3.699698 6.460450 2.006342 6.980001 16 17 18 19 20 16 H 0.000000 17 H 1.802489 0.000000 18 H 1.815327 1.817148 0.000000 19 C 5.712849 6.088245 7.130012 0.000000 20 H 5.010160 5.307507 6.489353 1.096324 0.000000 21 H 5.945924 6.612150 7.468574 1.095101 1.807843 22 H 6.679759 6.878299 8.040418 1.094181 1.815137 21 22 21 H 0.000000 22 H 1.816822 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3271628 0.7522547 0.5637837 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.1427437660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000427 0.000302 0.000088 Rot= 1.000000 0.000043 0.000019 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206518133584 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.82D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.86D-04 Max=4.05D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.09D-05 Max=8.88D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.03D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.20D-06 Max=3.84D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.18D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039207 -0.000106897 0.000033707 2 6 0.000047896 -0.000104288 0.000020187 3 6 0.000032409 -0.000048934 -0.000028867 4 6 0.000011273 -0.000034719 -0.000041936 5 1 0.000002941 -0.000006719 0.000002864 6 1 -0.000000735 -0.000005769 -0.000002421 7 1 -0.000001338 0.000000146 -0.000007968 8 1 0.000004286 -0.000013247 0.000006288 9 6 0.000115047 0.000010019 -0.000008612 10 6 0.000013032 -0.000123703 -0.000007224 11 8 0.000257933 -0.000008366 0.000055635 12 8 0.000103804 -0.000260870 -0.000042654 13 8 0.000124276 0.000169124 -0.000061229 14 8 -0.000226325 0.000006937 0.000007307 15 6 0.000163334 0.000233181 0.000048177 16 1 0.000014121 0.000020882 0.000004539 17 1 0.000021204 0.000019102 0.000009913 18 1 0.000006837 0.000026166 0.000003946 19 6 -0.000557031 0.000157619 0.000014604 20 1 -0.000083697 0.000011130 0.000018568 21 1 -0.000052620 0.000031373 -0.000020759 22 1 -0.000035853 0.000027831 -0.000004066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557031 RMS 0.000106501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 13 Maximum DWI gradient std dev = 0.021933235 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17339 NET REACTION COORDINATE UP TO THIS POINT = 8.66926 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663055 2.327144 0.332065 2 6 0 -1.036564 1.078179 -0.464489 3 6 0 0.489819 1.034924 -0.876417 4 6 0 0.633426 2.286682 -0.012094 5 1 0 -1.710050 1.259197 -1.328754 6 1 0 0.645040 1.213242 -1.963291 7 1 0 1.516444 2.848126 0.186028 8 1 0 -1.292628 2.941208 0.931792 9 6 0 1.282169 -0.180666 -0.477799 10 6 0 -1.535883 -0.085102 0.353963 11 8 0 0.996686 -1.346360 -0.611818 12 8 0 -1.456259 -0.279330 1.541503 13 8 0 2.490894 0.216804 0.043091 14 8 0 -2.173890 -0.952177 -0.501129 15 6 0 3.385020 -0.845430 0.478220 16 1 0 2.961079 -1.323585 1.367306 17 1 0 3.523770 -1.574389 -0.326634 18 1 0 4.307008 -0.300647 0.705902 19 6 0 -2.539357 -2.252276 0.039099 20 1 0 -1.639173 -2.877905 0.033828 21 1 0 -2.944409 -2.151088 1.051481 22 1 0 -3.289828 -2.610473 -0.672080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527718 0.000000 3 C 2.111725 1.581582 0.000000 4 C 1.341993 2.110452 1.527932 0.000000 5 H 2.234956 1.110543 2.257063 2.877707 0.000000 6 H 2.867150 2.256644 1.112289 2.227011 2.439507 7 H 2.245655 3.173915 2.338900 1.064985 3.902502 8 H 1.064476 2.342231 3.175005 2.242545 2.848415 9 C 3.275498 2.638445 1.504783 2.593368 3.427930 10 C 2.565393 1.507450 2.621405 3.235005 2.160789 11 O 4.140083 3.167681 2.448967 3.700084 3.824833 12 O 2.980876 2.458246 3.370581 3.655799 3.266473 13 O 3.805842 3.666410 2.349279 2.781659 4.540536 14 O 3.705508 2.327488 3.344362 4.313976 2.406302 15 C 5.145240 4.913184 3.708498 4.197833 5.801236 16 H 5.247275 5.010498 4.087050 4.511623 5.979878 17 H 5.760673 5.277478 4.039261 4.833311 6.035423 18 H 5.634409 5.641342 4.342627 4.550274 6.540483 19 C 4.957563 3.688348 4.562867 5.538169 3.858655 20 H 5.304177 4.032624 4.546579 5.642675 4.356291 21 H 5.077076 4.045515 5.065706 5.798783 4.338110 22 H 5.682280 4.327406 5.255131 6.309487 4.230989 6 7 8 9 10 6 H 0.000000 7 H 2.837563 0.000000 8 H 3.888693 2.907871 0.000000 9 C 2.134385 3.109523 4.285163 0.000000 10 C 3.436828 4.236595 3.090568 2.939792 0.000000 11 O 2.915767 4.301212 5.099699 1.207603 2.989551 12 O 4.350495 4.522749 3.281827 3.403866 1.205950 13 O 2.902694 2.809598 4.746283 1.374891 4.050028 14 O 3.843608 5.341635 4.241266 3.541203 1.374792 15 C 4.207920 4.149615 6.035291 2.403719 4.980846 16 H 4.784601 4.570072 6.039218 2.743978 4.773193 17 H 4.328582 4.883731 6.721008 2.643878 5.318015 18 H 4.777704 4.239373 6.474301 3.250414 5.857448 19 C 5.114661 6.518068 5.415119 4.377535 2.408888 20 H 5.093486 6.539765 5.898179 4.008877 2.812989 21 H 5.769896 6.755765 5.354828 4.907669 2.595914 22 H 5.636595 7.323449 6.114113 5.181202 3.241386 11 12 13 14 15 11 O 0.000000 12 O 3.433990 0.000000 13 O 2.259435 4.251048 0.000000 14 O 3.196903 2.267170 4.839721 0.000000 15 C 2.672686 4.988890 1.455039 5.645529 0.000000 16 H 2.788600 4.542432 2.085046 5.476943 1.094912 17 H 2.553327 5.474286 2.100453 5.734190 1.094726 18 H 3.713237 5.823567 2.001335 6.624459 1.094847 19 C 3.707827 2.706074 5.603552 1.454533 6.104939 20 H 3.116126 3.009840 5.160888 2.068944 5.437918 21 H 4.352743 2.440940 6.013840 2.107529 6.488068 22 H 4.469431 3.700831 6.474697 2.006112 6.999440 16 17 18 19 20 16 H 0.000000 17 H 1.802487 0.000000 18 H 1.815319 1.817144 0.000000 19 C 5.734230 6.111858 7.150258 0.000000 20 H 5.035513 5.337140 6.515444 1.096254 0.000000 21 H 5.971540 6.638457 7.491768 1.095090 1.807629 22 H 6.699926 6.900574 8.058910 1.094206 1.815072 21 22 21 H 0.000000 22 H 1.816868 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3309680 0.7492056 0.5627331 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.0254289629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000409 0.000300 0.000070 Rot= 1.000000 0.000042 0.000017 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206562825107 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.09D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.07D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.08D-05 Max=8.90D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.72D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.19D-06 Max=3.81D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.18D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.20D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.80D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020724 -0.000096633 0.000018488 2 6 0.000042648 -0.000100080 0.000008220 3 6 0.000034082 -0.000046714 -0.000018365 4 6 0.000003064 -0.000033021 -0.000029981 5 1 0.000003166 -0.000007265 0.000000947 6 1 0.000000606 -0.000005119 -0.000001611 7 1 -0.000001888 0.000000153 -0.000005452 8 1 0.000001642 -0.000011492 0.000003751 9 6 0.000109364 0.000007635 0.000000786 10 6 0.000011206 -0.000116515 -0.000010719 11 8 0.000245362 -0.000009066 0.000053077 12 8 0.000124323 -0.000248780 -0.000053570 13 8 0.000116226 0.000153604 -0.000040643 14 8 -0.000237788 0.000022071 0.000013482 15 6 0.000161718 0.000213520 0.000036191 16 1 0.000015184 0.000018615 0.000003801 17 1 0.000019785 0.000017673 0.000007513 18 1 0.000007286 0.000024014 0.000002107 19 6 -0.000518175 0.000152057 0.000016744 20 1 -0.000076177 0.000011015 0.000016339 21 1 -0.000048214 0.000028820 -0.000017946 22 1 -0.000034143 0.000025506 -0.000003157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518175 RMS 0.000100870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 15 Maximum DWI gradient std dev = 0.020555584 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17341 NET REACTION COORDINATE UP TO THIS POINT = 8.84267 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662729 2.324225 0.332465 2 6 0 -1.035285 1.075117 -0.464386 3 6 0 0.490887 1.033532 -0.876883 4 6 0 0.633472 2.285673 -0.012904 5 1 0 -1.708824 1.256390 -1.328684 6 1 0 0.645459 1.211522 -1.963890 7 1 0 1.515898 2.848338 0.184404 8 1 0 -1.292605 2.937245 0.932930 9 6 0 1.285492 -0.180372 -0.477663 10 6 0 -1.535311 -0.088227 0.353501 11 8 0 1.002291 -1.346685 -0.610594 12 8 0 -1.453074 -0.285107 1.540408 13 8 0 2.493581 0.220370 0.042325 14 8 0 -2.179565 -0.951113 -0.501251 15 6 0 3.390072 -0.839047 0.479259 16 1 0 2.966884 -1.317145 1.368742 17 1 0 3.531051 -1.568665 -0.324600 18 1 0 4.310590 -0.291690 0.706732 19 6 0 -2.555548 -2.247857 0.039688 20 1 0 -1.659764 -2.879681 0.040100 21 1 0 -2.964624 -2.141902 1.049949 22 1 0 -3.305059 -2.602443 -0.674341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527756 0.000000 3 C 2.111692 1.581482 0.000000 4 C 1.341978 2.110457 1.527955 0.000000 5 H 2.234726 1.110642 2.256661 2.876986 0.000000 6 H 2.867527 2.256550 1.112275 2.227170 2.438882 7 H 2.245670 3.173921 2.338910 1.064987 3.901610 8 H 1.064469 2.342269 3.174963 2.242526 2.848404 9 C 3.274887 2.638643 1.504772 2.592781 3.428476 10 C 2.565496 1.507427 2.622531 3.236244 2.160520 11 O 4.139715 3.168315 2.449056 3.699634 3.826460 12 O 2.982011 2.458446 3.370622 3.657235 3.267003 13 O 3.804298 3.666093 2.348820 2.780024 4.540177 14 O 3.704553 2.327304 3.348318 4.316068 2.404020 15 C 5.143252 4.913072 3.708227 4.195825 5.801573 16 H 5.244763 5.010053 4.086450 4.509330 5.980086 17 H 5.759699 5.278309 4.039684 4.832085 6.037004 18 H 5.631785 5.640750 4.342140 4.547733 6.540093 19 C 4.957057 3.688827 4.570381 5.543059 3.856051 20 H 5.306618 4.035456 4.558442 5.651781 4.356955 21 H 5.075410 4.045339 5.073127 5.803393 4.333972 22 H 5.680460 4.326709 5.260280 6.312148 4.226905 6 7 8 9 10 6 H 0.000000 7 H 2.837604 0.000000 8 H 3.889187 2.907901 0.000000 9 C 2.134452 3.108779 4.284378 0.000000 10 C 3.437355 4.238147 3.090005 2.942151 0.000000 11 O 2.916018 4.300469 5.099125 1.207543 2.992093 12 O 4.350154 4.524602 3.283038 3.403428 1.205932 13 O 2.902212 2.807537 4.744449 1.374940 4.052658 14 O 3.846695 5.344380 4.238267 3.549819 1.374859 15 C 4.207935 4.146839 6.032717 2.403915 4.983869 16 H 4.784308 4.567194 6.035977 2.743819 4.776056 17 H 4.329360 4.881582 6.719544 2.644489 5.321611 18 H 4.777557 4.235907 6.470934 3.250600 5.860097 19 C 5.121335 6.524478 5.410932 4.392690 2.409016 20 H 5.105680 6.551019 5.896489 4.028508 2.811747 21 H 5.775930 6.762155 5.348558 4.923889 2.597220 22 H 5.640555 7.327352 6.109128 5.194061 3.241875 11 12 13 14 15 11 O 0.000000 12 O 3.432576 0.000000 13 O 2.259627 4.251570 0.000000 14 O 3.208214 2.267095 4.848313 0.000000 15 C 2.673383 4.988883 1.454982 5.656396 0.000000 16 H 2.788955 4.542092 2.085030 5.487876 1.094918 17 H 2.554545 5.474238 2.100387 5.746626 1.094718 18 H 3.713921 5.823649 2.001291 6.634469 1.094850 19 C 3.727357 2.705548 5.620129 1.454483 6.126040 20 H 3.140066 3.004240 5.182721 2.069451 5.464238 21 H 4.373349 2.443976 6.032216 2.107253 6.511934 22 H 4.487121 3.702027 6.488922 2.005888 7.018913 16 17 18 19 20 16 H 0.000000 17 H 1.802486 0.000000 18 H 1.815313 1.817139 0.000000 19 C 5.755855 6.135201 7.170452 0.000000 20 H 5.060897 5.366221 6.541195 1.096189 0.000000 21 H 5.997053 6.664216 7.514641 1.095078 1.807421 22 H 6.720376 6.922675 8.077442 1.094229 1.815016 21 22 21 H 0.000000 22 H 1.816912 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3347971 0.7461965 0.5616651 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.9089345177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000396 0.000296 0.000057 Rot= 1.000000 0.000042 0.000016 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206604866895 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.17D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.08D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.08D-05 Max=8.92D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.72D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.19D-06 Max=3.78D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 65 RMS=7.17D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005967 -0.000087849 0.000006587 2 6 0.000038443 -0.000095842 -0.000001329 3 6 0.000035177 -0.000043278 -0.000010397 4 6 -0.000004173 -0.000030383 -0.000020506 5 1 0.000003358 -0.000007644 -0.000000486 6 1 0.000001647 -0.000004447 -0.000000953 7 1 -0.000002456 0.000000255 -0.000003483 8 1 -0.000000407 -0.000010160 0.000001718 9 6 0.000103683 0.000006753 0.000007856 10 6 0.000010609 -0.000110818 -0.000013312 11 8 0.000231120 -0.000007944 0.000051905 12 8 0.000140393 -0.000238173 -0.000063393 13 8 0.000109717 0.000139770 -0.000025592 14 8 -0.000242008 0.000032889 0.000018402 15 6 0.000156929 0.000194605 0.000027518 16 1 0.000015538 0.000016667 0.000003134 17 1 0.000018319 0.000016225 0.000005731 18 1 0.000007452 0.000021877 0.000000862 19 6 -0.000482763 0.000146500 0.000018970 20 1 -0.000069720 0.000010751 0.000014401 21 1 -0.000044176 0.000026630 -0.000015354 22 1 -0.000032649 0.000023616 -0.000002279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482763 RMS 0.000095749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 17 Maximum DWI gradient std dev = 0.019416983 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17343 NET REACTION COORDINATE UP TO THIS POINT = 9.01610 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662798 2.321405 0.332535 2 6 0 -1.034049 1.072022 -0.464564 3 6 0 0.492047 1.032178 -0.877149 4 6 0 0.633274 2.284706 -0.013472 5 1 0 -1.707446 1.253290 -1.329088 6 1 0 0.646266 1.209943 -1.964239 7 1 0 1.515031 2.848585 0.183375 8 1 0 -1.293231 2.933472 0.933375 9 6 0 1.288832 -0.180078 -0.477316 10 6 0 -1.534696 -0.091333 0.352891 11 8 0 1.007870 -1.346982 -0.609315 12 8 0 -1.449331 -0.290986 1.539093 13 8 0 2.496282 0.223815 0.041832 14 8 0 -2.185664 -0.949860 -0.501275 15 6 0 3.395233 -0.832890 0.480105 16 1 0 2.973051 -1.311059 1.370034 17 1 0 3.538167 -1.563032 -0.322924 18 1 0 4.314365 -0.283033 0.707172 19 6 0 -2.571553 -2.243339 0.040375 20 1 0 -1.680051 -2.881065 0.046010 21 1 0 -2.984194 -2.132793 1.048678 22 1 0 -3.320290 -2.594472 -0.676202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527793 0.000000 3 C 2.111660 1.581386 0.000000 4 C 1.341965 2.110462 1.527975 0.000000 5 H 2.234536 1.110731 2.256304 2.876392 0.000000 6 H 2.867781 2.256437 1.112272 2.227280 2.438290 7 H 2.245686 3.173926 2.338919 1.064990 3.900880 8 H 1.064462 2.342307 3.174922 2.242507 2.848390 9 C 3.274467 2.638881 1.504759 2.592309 3.428956 10 C 2.565527 1.507406 2.623540 3.237263 2.160302 11 O 4.139478 3.168906 2.449125 3.699257 3.827848 12 O 2.983121 2.458637 3.370155 3.658127 3.267702 13 O 3.803180 3.665941 2.348390 2.778691 4.539886 14 O 3.703449 2.327138 3.352595 4.318191 2.401632 15 C 5.141884 4.913209 3.707979 4.194215 5.801953 16 H 5.243148 5.010157 4.086071 4.507568 5.980652 17 H 5.759044 5.279084 4.039942 4.831071 6.038252 18 H 5.629885 5.640450 4.341656 4.545662 6.539790 19 C 4.956370 3.689242 4.577829 5.547703 3.853379 20 H 5.308728 4.037933 4.569869 5.660406 4.357124 21 H 5.073620 4.045220 5.080365 5.807627 4.330059 22 H 5.678526 4.326068 5.265632 6.314764 4.222890 6 7 8 9 10 6 H 0.000000 7 H 2.837631 0.000000 8 H 3.889521 2.907927 0.000000 9 C 2.134477 3.108131 4.283840 0.000000 10 C 3.437878 4.239420 3.089451 2.944390 0.000000 11 O 2.916237 4.299808 5.098749 1.207488 2.994518 12 O 4.349443 4.525740 3.284569 3.402314 1.205913 13 O 2.901608 2.805763 4.743152 1.374983 4.055226 14 O 3.850304 5.347155 4.234964 3.558829 1.374928 15 C 4.207707 4.144450 6.030972 2.404110 4.987013 16 H 4.784010 4.564715 6.033894 2.743795 4.779341 17 H 4.329711 4.879731 6.718574 2.644977 5.325088 18 H 4.777066 4.232927 6.468555 3.250763 5.862916 19 C 5.128157 6.530567 5.406564 4.407678 2.409122 20 H 5.117538 6.561730 5.894564 4.047649 2.810322 21 H 5.782023 6.768006 5.342255 4.939687 2.598600 22 H 5.645014 7.331171 6.103922 5.207001 3.242388 11 12 13 14 15 11 O 0.000000 12 O 3.430542 0.000000 13 O 2.259816 4.251432 0.000000 14 O 3.219943 2.267025 4.857272 0.000000 15 C 2.674067 4.988478 1.454930 5.667733 0.000000 16 H 2.789454 4.541651 2.085010 5.499510 1.094923 17 H 2.555603 5.473604 2.100332 5.759343 1.094711 18 H 3.714571 5.823431 2.001250 6.644952 1.094854 19 C 3.746708 2.705036 5.636471 1.454436 6.146973 20 H 3.163507 2.998506 5.204042 2.069956 5.490170 21 H 4.393520 2.447154 6.050038 2.106973 6.535298 22 H 4.504850 3.703251 6.503139 2.005673 7.038357 16 17 18 19 20 16 H 0.000000 17 H 1.802485 0.000000 18 H 1.815309 1.817134 0.000000 19 C 5.777524 6.158205 7.190500 0.000000 20 H 5.086189 5.394731 6.566577 1.096131 0.000000 21 H 6.022233 6.689329 7.537056 1.095065 1.807220 22 H 6.740948 6.944574 8.095952 1.094250 1.814968 21 22 21 H 0.000000 22 H 1.816953 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3386372 0.7432422 0.5605894 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.7942532958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000386 0.000292 0.000048 Rot= 1.000000 0.000042 0.000015 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206644503888 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=4.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.07D-05 Max=8.94D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.18D-06 Max=3.75D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.17D-07 Max=5.26D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005572 -0.000080306 -0.000002599 2 6 0.000035004 -0.000091574 -0.000008833 3 6 0.000035709 -0.000039249 -0.000004433 4 6 -0.000010351 -0.000027388 -0.000013024 5 1 0.000003513 -0.000007873 -0.000001530 6 1 0.000002432 -0.000003790 -0.000000419 7 1 -0.000002995 0.000000387 -0.000001950 8 1 -0.000001958 -0.000009145 0.000000104 9 6 0.000098033 0.000006746 0.000013004 10 6 0.000010686 -0.000106105 -0.000015088 11 8 0.000216151 -0.000005902 0.000051391 12 8 0.000152456 -0.000228509 -0.000072031 13 8 0.000104154 0.000127453 -0.000014836 14 8 -0.000241145 0.000040586 0.000022416 15 6 0.000150068 0.000176887 0.000021454 16 1 0.000015376 0.000014980 0.000002583 17 1 0.000016878 0.000014825 0.000004447 18 1 0.000007418 0.000019841 0.000000072 19 6 -0.000450056 0.000140961 0.000021048 20 1 -0.000064098 0.000010418 0.000012695 21 1 -0.000040447 0.000024707 -0.000013020 22 1 -0.000031256 0.000022051 -0.000001451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450056 RMS 0.000090967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000007071 Current lowest Hessian eigenvalue = 0.0000000027 Pt190 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 11 Maximum DWI gradient std dev = 0.018565609 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17344 NET REACTION COORDINATE UP TO THIS POINT = 9.18953 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663216 2.318672 0.332324 2 6 0 -1.032848 1.068902 -0.464990 3 6 0 0.493288 1.030884 -0.877253 4 6 0 0.632855 2.283794 -0.013832 5 1 0 -1.705940 1.249938 -1.329904 6 1 0 0.647412 1.208517 -1.964382 7 1 0 1.513868 2.848894 0.182858 8 1 0 -1.294431 2.929847 0.933236 9 6 0 1.292178 -0.179762 -0.476793 10 6 0 -1.534021 -0.094431 0.352141 11 8 0 1.013383 -1.347228 -0.607969 12 8 0 -1.445078 -0.296972 1.537571 13 8 0 2.499002 0.227147 0.041551 14 8 0 -2.192094 -0.948450 -0.501214 15 6 0 3.400434 -0.826966 0.480815 16 1 0 2.979417 -1.305292 1.371217 17 1 0 3.545094 -1.557530 -0.321512 18 1 0 4.318263 -0.274709 0.707342 19 6 0 -2.587368 -2.238737 0.041167 20 1 0 -1.700057 -2.882130 0.051568 21 1 0 -3.003114 -2.123748 1.047680 22 1 0 -3.335543 -2.586525 -0.677655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527828 0.000000 3 C 2.111629 1.581296 0.000000 4 C 1.341954 2.110466 1.527991 0.000000 5 H 2.234382 1.110812 2.255988 2.875911 0.000000 6 H 2.867935 2.256312 1.112276 2.227348 2.437734 7 H 2.245701 3.173931 2.338927 1.064993 3.900291 8 H 1.064455 2.342345 3.174882 2.242488 2.848374 9 C 3.274203 2.639137 1.504745 2.591939 3.429365 10 C 2.565494 1.507389 2.624448 3.238092 2.160129 11 O 4.139318 3.169414 2.449169 3.698935 3.828991 12 O 2.984212 2.458820 3.369249 3.658552 3.268546 13 O 3.802453 3.665937 2.347995 2.777655 4.539661 14 O 3.702207 2.326988 3.357148 4.320332 2.399162 15 C 5.141044 4.913537 3.707756 4.192969 5.802351 16 H 5.242251 5.010661 4.085851 4.506246 5.981457 17 H 5.758673 5.279800 4.040081 4.830277 6.039212 18 H 5.628623 5.640393 4.341192 4.544036 6.539567 19 C 4.955513 3.689608 4.585233 5.552130 3.850663 20 H 5.310575 4.040131 4.580956 5.668644 4.356890 21 H 5.071681 4.045137 5.087426 5.811497 4.326352 22 H 5.676473 4.325480 5.271189 6.317345 4.218943 6 7 8 9 10 6 H 0.000000 7 H 2.837644 0.000000 8 H 3.889721 2.907948 0.000000 9 C 2.134470 3.107579 4.283503 0.000000 10 C 3.438402 4.240454 3.088905 2.946492 0.000000 11 O 2.916440 4.299225 5.098499 1.207439 2.996762 12 O 4.348412 4.526265 3.286378 3.400583 1.205893 13 O 2.900903 2.804285 4.742344 1.375020 4.057728 14 O 3.854369 5.349946 4.231387 3.568140 1.374999 15 C 4.207292 4.142446 6.029932 2.404294 4.990191 16 H 4.783692 4.562598 6.032745 2.743855 4.782868 17 H 4.329734 4.878201 6.718032 2.645371 5.328403 18 H 4.776318 4.230439 6.467035 3.250905 5.865825 19 C 5.135134 6.536376 5.402013 4.422503 2.409210 20 H 5.129139 6.572000 5.892449 4.066378 2.808768 21 H 5.788165 6.773346 5.335871 4.955061 2.600026 22 H 5.649951 7.334920 6.098481 5.220024 3.242914 11 12 13 14 15 11 O 0.000000 12 O 3.427887 0.000000 13 O 2.260000 4.250711 0.000000 14 O 3.231950 2.266959 4.866518 0.000000 15 C 2.674722 4.987645 1.454884 5.679393 0.000000 16 H 2.790023 4.540984 2.084990 5.511612 1.094928 17 H 2.556530 5.472386 2.100285 5.772226 1.094705 18 H 3.715181 5.822875 2.001212 6.655770 1.094857 19 C 3.765843 2.704534 5.652588 1.454394 6.167671 20 H 3.186482 2.992702 5.224921 2.070456 5.515701 21 H 4.413208 2.450425 6.067313 2.106693 6.558079 22 H 4.522596 3.704476 6.517356 2.005467 7.057726 16 17 18 19 20 16 H 0.000000 17 H 1.802484 0.000000 18 H 1.815307 1.817130 0.000000 19 C 5.799091 6.180831 7.210336 0.000000 20 H 5.111298 5.422671 6.591575 1.096077 0.000000 21 H 6.046919 6.713741 7.558925 1.095051 1.807026 22 H 6.761521 6.966265 8.114399 1.094270 1.814929 21 22 21 H 0.000000 22 H 1.816990 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3424812 0.7403514 0.5595134 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.6820654520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000380 0.000287 0.000042 Rot= 1.000000 0.000042 0.000014 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206681912501 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=4.11D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.07D-05 Max=8.96D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.18D-06 Max=3.72D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.16D-07 Max=5.27D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.21D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014372 -0.000073781 -0.000009582 2 6 0.000032121 -0.000087281 -0.000014600 3 6 0.000035717 -0.000035062 -0.000000051 4 6 -0.000015448 -0.000024396 -0.000007176 5 1 0.000003627 -0.000007971 -0.000002266 6 1 0.000002999 -0.000003180 0.000000013 7 1 -0.000003473 0.000000509 -0.000000771 8 1 -0.000003092 -0.000008359 -0.000001160 9 6 0.000092453 0.000007194 0.000016599 10 6 0.000011051 -0.000102012 -0.000016106 11 8 0.000201134 -0.000003551 0.000051006 12 8 0.000160933 -0.000219395 -0.000079482 13 8 0.000099063 0.000116462 -0.000007264 14 8 -0.000236745 0.000046061 0.000025763 15 6 0.000141945 0.000160598 0.000017378 16 1 0.000014861 0.000013507 0.000002159 17 1 0.000015508 0.000013510 0.000003542 18 1 0.000007242 0.000017955 -0.000000386 19 6 -0.000419530 0.000135429 0.000022844 20 1 -0.000059125 0.000010066 0.000011172 21 1 -0.000036984 0.000022970 -0.000010952 22 1 -0.000029885 0.000020727 -0.000000680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419530 RMS 0.000086421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt191 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 15 Maximum DWI gradient std dev = 0.018005991 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17344 NET REACTION COORDINATE UP TO THIS POINT = 9.36298 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663942 2.316011 0.331875 2 6 0 -1.031675 1.065763 -0.465633 3 6 0 0.494599 1.029660 -0.877228 4 6 0 0.632238 2.282943 -0.014015 5 1 0 -1.704328 1.246373 -1.331070 6 1 0 0.648849 1.207249 -1.964356 7 1 0 1.512438 2.849278 0.182777 8 1 0 -1.296135 2.926338 0.932607 9 6 0 1.295519 -0.179413 -0.476129 10 6 0 -1.533278 -0.097532 0.351263 11 8 0 1.018808 -1.347413 -0.606556 12 8 0 -1.440363 -0.303068 1.535852 13 8 0 2.501742 0.230376 0.041431 14 8 0 -2.198784 -0.946908 -0.501077 15 6 0 3.405624 -0.821270 0.481437 16 1 0 2.985860 -1.299806 1.372323 17 1 0 3.551826 -1.552181 -0.320288 18 1 0 4.322227 -0.266722 0.707342 19 6 0 -2.602990 -2.234061 0.042062 20 1 0 -1.719800 -2.882932 0.056785 21 1 0 -3.021387 -2.114764 1.046959 22 1 0 -3.350832 -2.578577 -0.678707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527863 0.000000 3 C 2.111598 1.581210 0.000000 4 C 1.341944 2.110471 1.528004 0.000000 5 H 2.234260 1.110884 2.255708 2.875526 0.000000 6 H 2.868004 2.256180 1.112286 2.227380 2.437217 7 H 2.245715 3.173936 2.338935 1.064996 3.899824 8 H 1.064447 2.342382 3.174841 2.242470 2.848357 9 C 3.274064 2.639395 1.504730 2.591657 3.429705 10 C 2.565407 1.507376 2.625269 3.238757 2.159996 11 O 4.139199 3.169820 2.449191 3.698652 3.829898 12 O 2.985291 2.458997 3.367966 3.658581 3.269508 13 O 3.802076 3.666063 2.347639 2.776895 4.539497 14 O 3.700836 2.326853 3.361937 4.322481 2.396634 15 C 5.140647 4.914006 3.707556 4.192049 5.802752 16 H 5.241919 5.011446 4.085740 4.505281 5.982410 17 H 5.758551 5.280458 4.040138 4.829696 6.039928 18 H 5.627909 5.640537 4.340761 4.542815 6.539415 19 C 4.954498 3.689936 4.592605 5.556362 3.847922 20 H 5.312205 4.042108 4.591767 5.676562 4.356322 21 H 5.069581 4.045076 5.094316 5.815020 4.322835 22 H 5.674297 4.324940 5.276943 6.319892 4.215067 6 7 8 9 10 6 H 0.000000 7 H 2.837644 0.000000 8 H 3.889810 2.907966 0.000000 9 C 2.134441 3.107118 4.283328 0.000000 10 C 3.438928 4.241281 3.088364 2.948453 0.000000 11 O 2.916641 4.298713 5.098326 1.207395 2.998793 12 O 4.347105 4.526271 3.288430 3.398295 1.205873 13 O 2.900117 2.803096 4.741969 1.375052 4.060161 14 O 3.858833 5.352742 4.227559 3.577684 1.375071 15 C 4.206733 4.140805 6.029482 2.404465 4.993345 16 H 4.783344 4.560799 6.032340 2.743958 4.786506 17 H 4.329514 4.876988 6.717857 2.645694 5.331535 18 H 4.775382 4.228420 6.466248 3.251029 5.868761 19 C 5.142255 6.541933 5.397282 4.437169 2.409283 20 H 5.140534 6.581905 5.890177 4.084747 2.807127 21 H 5.794344 6.778207 5.329379 4.970016 2.601477 22 H 5.655335 7.338607 6.092799 5.233126 3.243443 11 12 13 14 15 11 O 0.000000 12 O 3.424630 0.000000 13 O 2.260177 4.249476 0.000000 14 O 3.244137 2.266895 4.875987 0.000000 15 C 2.675340 4.986373 1.454842 5.691265 0.000000 16 H 2.790613 4.540009 2.084970 5.524011 1.094932 17 H 2.557354 5.470602 2.100244 5.785201 1.094701 18 H 3.715750 5.821959 2.001177 6.666822 1.094860 19 C 3.784741 2.704042 5.668486 1.454354 6.188090 20 H 3.209020 2.986876 5.245411 2.070948 5.540826 21 H 4.432394 2.453751 6.084055 2.106414 6.580229 22 H 4.540344 3.705686 6.531572 2.005271 7.076988 16 17 18 19 20 16 H 0.000000 17 H 1.802482 0.000000 18 H 1.815307 1.817126 0.000000 19 C 5.820453 6.203065 7.229914 0.000000 20 H 5.136163 5.450057 6.616183 1.096027 0.000000 21 H 6.071000 6.737432 7.580190 1.095037 1.806837 22 H 6.782009 6.987749 8.132752 1.094289 1.814896 21 22 21 H 0.000000 22 H 1.817025 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463256 0.7375286 0.5584427 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.5728029087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000375 0.000283 0.000038 Rot= 1.000000 0.000042 0.000013 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206717222892 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.08D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.84D-04 Max=4.12D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.06D-05 Max=8.98D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.17D-06 Max=3.68D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.16D-07 Max=5.28D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.22D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020861 -0.000068072 -0.000014783 2 6 0.000029635 -0.000082979 -0.000018895 3 6 0.000035257 -0.000031001 0.000003090 4 6 -0.000019496 -0.000021600 -0.000002695 5 1 0.000003697 -0.000007954 -0.000002759 6 1 0.000003386 -0.000002629 0.000000357 7 1 -0.000003871 0.000000603 0.000000120 8 1 -0.000003886 -0.000007734 -0.000002135 9 6 0.000086937 0.000007762 0.000018945 10 6 0.000011447 -0.000098301 -0.000016487 11 8 0.000186541 -0.000001228 0.000050372 12 8 0.000166215 -0.000210558 -0.000085746 13 8 0.000094138 0.000106634 -0.000001947 14 8 -0.000229873 0.000049965 0.000028636 15 6 0.000133150 0.000145797 0.000014781 16 1 0.000014115 0.000012213 0.000001850 17 1 0.000014225 0.000012299 0.000002918 18 1 0.000006967 0.000016235 -0.000000606 19 6 -0.000390797 0.000129888 0.000024286 20 1 -0.000054658 0.000009708 0.000009806 21 1 -0.000033759 0.000021371 -0.000009139 22 1 -0.000028506 0.000019583 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390797 RMS 0.000082041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 17 Maximum DWI gradient std dev = 0.017732558 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17345 NET REACTION COORDINATE UP TO THIS POINT = 9.53643 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664931 2.313410 0.331227 2 6 0 -1.030526 1.062611 -0.466464 3 6 0 0.495969 1.028508 -0.877100 4 6 0 0.631448 2.282152 -0.014052 5 1 0 -1.702631 1.242630 -1.332534 6 1 0 0.650530 1.206134 -1.964194 7 1 0 1.510775 2.849737 0.183063 8 1 0 -1.298270 2.922919 0.931567 9 6 0 1.298850 -0.179027 -0.475352 10 6 0 -1.532463 -0.100641 0.350269 11 8 0 1.024135 -1.347534 -0.605082 12 8 0 -1.435235 -0.309274 1.533950 13 8 0 2.504497 0.233512 0.041438 14 8 0 -2.205681 -0.945249 -0.500868 15 6 0 3.410768 -0.815787 0.482010 16 1 0 2.992293 -1.294564 1.373378 17 1 0 3.558365 -1.546990 -0.319188 18 1 0 4.326215 -0.259058 0.707250 19 6 0 -2.618417 -2.229317 0.043061 20 1 0 -1.739294 -2.883511 0.061669 21 1 0 -3.039025 -2.105837 1.046513 22 1 0 -3.366164 -2.570604 -0.679368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527896 0.000000 3 C 2.111567 1.581129 0.000000 4 C 1.341936 2.110477 1.528015 0.000000 5 H 2.234164 1.110949 2.255462 2.875226 0.000000 6 H 2.868005 2.256045 1.112301 2.227382 2.436737 7 H 2.245728 3.173943 2.338942 1.064999 3.899462 8 H 1.064438 2.342418 3.174801 2.242452 2.848338 9 C 3.274026 2.639647 1.504713 2.591452 3.429979 10 C 2.565271 1.507365 2.626014 3.239281 2.159897 11 O 4.139098 3.170118 2.449190 3.698397 3.830586 12 O 2.986366 2.459169 3.366358 3.658275 3.270571 13 O 3.802002 3.666300 2.347321 2.776385 4.539387 14 O 3.699345 2.326731 3.366924 4.324628 2.394064 15 C 5.140616 4.914578 3.707379 4.191411 5.803145 16 H 5.242026 5.012421 4.085701 4.504603 5.983446 17 H 5.758642 5.281063 4.040140 4.829315 6.040441 18 H 5.627656 5.640841 4.340366 4.541952 6.539324 19 C 4.953334 3.690231 4.599948 5.560417 3.845171 20 H 5.313652 4.043904 4.602345 5.684208 4.355477 21 H 5.067317 4.045026 5.101038 5.818214 4.319496 22 H 5.671998 4.324441 5.282876 6.322404 4.211261 6 7 8 9 10 6 H 0.000000 7 H 2.837634 0.000000 8 H 3.889808 2.907980 0.000000 9 C 2.134394 3.106740 4.283284 0.000000 10 C 3.439455 4.241932 3.087826 2.950276 0.000000 11 O 2.916845 4.298265 5.098198 1.207356 3.000605 12 O 4.345559 4.525839 3.290698 3.395508 1.205853 13 O 2.899266 2.802173 4.741969 1.375080 4.062521 14 O 3.863639 5.355532 4.223504 3.587406 1.375143 15 C 4.206066 4.139494 6.029516 2.404621 4.996431 16 H 4.782963 4.559274 6.032519 2.744080 4.790159 17 H 4.329116 4.876074 6.717989 2.645963 5.334475 18 H 4.774312 4.226829 6.466075 3.251137 5.871681 19 C 5.149505 6.547260 5.392380 4.451676 2.409343 20 H 5.151754 6.591496 5.887771 4.102797 2.805429 21 H 5.800545 6.782620 5.322765 4.984559 2.602940 22 H 5.661127 7.342236 6.086879 5.246296 3.243969 11 12 13 14 15 11 O 0.000000 12 O 3.420810 0.000000 13 O 2.260347 4.247787 0.000000 14 O 3.256441 2.266834 4.885627 0.000000 15 C 2.675919 4.984664 1.454806 5.703272 0.000000 16 H 2.791193 4.538676 2.084953 5.536584 1.094936 17 H 2.558093 5.468281 2.100209 5.798217 1.094696 18 H 3.716279 5.820675 2.001147 6.678029 1.094862 19 C 3.803395 2.703560 5.684169 1.454318 6.208206 20 H 3.231148 2.981067 5.265549 2.071431 5.565546 21 H 4.451074 2.457108 6.100276 2.106137 6.601722 22 H 4.558086 3.706869 6.545784 2.005084 7.096125 16 17 18 19 20 16 H 0.000000 17 H 1.802480 0.000000 18 H 1.815309 1.817124 0.000000 19 C 5.841540 6.224904 7.249206 0.000000 20 H 5.160741 5.476908 6.640401 1.095981 0.000000 21 H 6.094408 6.760400 7.600819 1.095022 1.806653 22 H 6.802355 7.009038 8.150991 1.094306 1.814871 21 22 21 H 0.000000 22 H 1.817056 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3501690 0.7347750 0.5573811 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4667034987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000372 0.000279 0.000037 Rot= 1.000000 0.000043 0.000013 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206750533086 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.14D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.06D-05 Max=9.00D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.17D-06 Max=3.64D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.15D-07 Max=5.28D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=1.00D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.83D-08 Max=1.22D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025422 -0.000063011 -0.000018546 2 6 0.000027437 -0.000078670 -0.000021952 3 6 0.000034400 -0.000027244 0.000005254 4 6 -0.000022567 -0.000019101 0.000000644 5 1 0.000003722 -0.000007840 -0.000003065 6 1 0.000003619 -0.000002151 0.000000625 7 1 -0.000004180 0.000000661 0.000000772 8 1 -0.000004402 -0.000007222 -0.000002867 9 6 0.000081520 0.000008299 0.000020284 10 6 0.000011731 -0.000094813 -0.000016290 11 8 0.000172655 0.000000849 0.000049232 12 8 0.000168661 -0.000201803 -0.000090869 13 8 0.000089164 0.000097794 0.000001836 14 8 -0.000221266 0.000052720 0.000031147 15 6 0.000124072 0.000132447 0.000013268 16 1 0.000013237 0.000011069 0.000001637 17 1 0.000013036 0.000011198 0.000002499 18 1 0.000006620 0.000014685 -0.000000663 19 6 -0.000363590 0.000124324 0.000025365 20 1 -0.000050604 0.000009360 0.000008573 21 1 -0.000030748 0.000019873 -0.000007563 22 1 -0.000027094 0.000018576 0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363590 RMS 0.000077781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 15 Maximum DWI gradient std dev = 0.017748208 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 9.70988 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666144 2.310858 0.330411 2 6 0 -1.029396 1.059450 -0.467457 3 6 0 0.497386 1.027427 -0.876894 4 6 0 0.630509 2.281417 -0.013969 5 1 0 -1.700864 1.238741 -1.334246 6 1 0 0.652413 1.205159 -1.963923 7 1 0 1.508907 2.850268 0.183653 8 1 0 -1.300771 2.919567 0.930188 9 6 0 1.302165 -0.178602 -0.474487 10 6 0 -1.531578 -0.103760 0.349172 11 8 0 1.029364 -1.347594 -0.603564 12 8 0 -1.429737 -0.315591 1.531876 13 8 0 2.507259 0.236567 0.041547 14 8 0 -2.212745 -0.943484 -0.500590 15 6 0 3.415842 -0.810499 0.482568 16 1 0 2.998656 -1.289531 1.374409 17 1 0 3.564721 -1.541953 -0.318157 18 1 0 4.330191 -0.251692 0.707129 19 6 0 -2.633653 -2.224510 0.044159 20 1 0 -1.758551 -2.883897 0.066229 21 1 0 -3.056044 -2.096970 1.046338 22 1 0 -3.381544 -2.562589 -0.679653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527929 0.000000 3 C 2.111536 1.581052 0.000000 4 C 1.341929 2.110483 1.528022 0.000000 5 H 2.234092 1.111008 2.255244 2.874996 0.000000 6 H 2.867949 2.255908 1.112319 2.227359 2.436295 7 H 2.245740 3.173950 2.338950 1.065002 3.899189 8 H 1.064430 2.342454 3.174761 2.242434 2.848318 9 C 3.274067 2.639886 1.504695 2.591311 3.430193 10 C 2.565094 1.507358 2.626693 3.239685 2.159829 11 O 4.139001 3.170312 2.449170 3.698165 3.831079 12 O 2.987445 2.459338 3.364472 3.657690 3.271714 13 O 3.802186 3.666627 2.347037 2.776092 4.539323 14 O 3.697740 2.326620 3.372077 4.326763 2.391466 15 C 5.140879 4.915222 3.707223 4.191012 5.803523 16 H 5.242470 5.013520 4.085708 4.504152 5.984518 17 H 5.758908 5.281620 4.040105 4.829109 6.040785 18 H 5.627784 5.641270 4.340009 4.541396 6.539284 19 C 4.952029 3.690499 4.607259 5.564307 3.842421 20 H 5.314943 4.045550 4.612720 5.691617 4.354400 21 H 5.064890 4.044980 5.107596 5.821099 4.316324 22 H 5.669578 4.323979 5.288971 6.324879 4.207527 6 7 8 9 10 6 H 0.000000 7 H 2.837613 0.000000 8 H 3.889730 2.907990 0.000000 9 C 2.134336 3.106436 4.283345 0.000000 10 C 3.439984 4.242432 3.087290 2.951967 0.000000 11 O 2.917056 4.297873 5.098096 1.207320 3.002207 12 O 4.343804 4.525041 3.293161 3.392277 1.205833 13 O 2.898367 2.801488 4.742285 1.375103 4.064807 14 O 3.868739 5.358306 4.219240 3.597265 1.375216 15 C 4.205322 4.138474 6.029942 2.404763 4.999424 16 H 4.782550 4.557980 6.033151 2.744205 4.793765 17 H 4.328592 4.875428 6.718374 2.646191 5.337227 18 H 4.773153 4.225615 6.466404 3.251231 5.874551 19 C 5.156864 6.552376 5.387314 4.466027 2.409395 20 H 5.162813 6.600812 5.885251 4.120555 2.803700 21 H 5.806752 6.786616 5.316024 4.998702 2.604404 22 H 5.667282 7.345804 6.080727 5.259526 3.244487 11 12 13 14 15 11 O 0.000000 12 O 3.416476 0.000000 13 O 2.260510 4.245691 0.000000 14 O 3.268819 2.266775 4.895393 0.000000 15 C 2.676459 4.982531 1.454775 5.715355 0.000000 16 H 2.791748 4.536961 2.084938 5.549241 1.094941 17 H 2.558763 5.465455 2.100178 5.811245 1.094692 18 H 3.716770 5.819025 2.001119 6.689333 1.094864 19 C 3.821808 2.703089 5.699639 1.454283 6.228003 20 H 3.252894 2.975304 5.285360 2.071901 5.589871 21 H 4.469261 2.460474 6.115990 2.105864 6.622548 22 H 4.575818 3.708020 6.559985 2.004908 7.115127 16 17 18 19 20 16 H 0.000000 17 H 1.802478 0.000000 18 H 1.815312 1.817122 0.000000 19 C 5.862309 6.246359 7.268196 0.000000 20 H 5.185013 5.503253 6.664236 1.095939 0.000000 21 H 6.117105 6.782656 7.620799 1.095008 1.806475 22 H 6.822522 7.030148 8.169105 1.094322 1.814851 21 22 21 H 0.000000 22 H 1.817085 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3540111 0.7320899 0.5563314 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.3638552563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000369 0.000275 0.000037 Rot= 1.000000 0.000043 0.000013 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206781918227 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.07D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.15D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.05D-05 Max=9.01D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.17D-06 Max=3.60D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.15D-07 Max=5.29D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=9.99D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.82D-08 Max=1.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028390 -0.000058468 -0.000021145 2 6 0.000025445 -0.000074381 -0.000023969 3 6 0.000033203 -0.000023861 0.000006649 4 6 -0.000024746 -0.000016926 0.000003021 5 1 0.000003705 -0.000007647 -0.000003223 6 1 0.000003730 -0.000001743 0.000000825 7 1 -0.000004400 0.000000684 0.000001227 8 1 -0.000004694 -0.000006785 -0.000003396 9 6 0.000076223 0.000008693 0.000020817 10 6 0.000011818 -0.000091435 -0.000015592 11 8 0.000159647 0.000002597 0.000047414 12 8 0.000168612 -0.000192995 -0.000094910 13 8 0.000084031 0.000089791 0.000004628 14 8 -0.000211411 0.000054598 0.000033376 15 6 0.000114962 0.000120443 0.000012536 16 1 0.000012292 0.000010053 0.000001497 17 1 0.000011937 0.000010204 0.000002221 18 1 0.000006222 0.000013293 -0.000000609 19 6 -0.000337726 0.000118733 0.000026106 20 1 -0.000046890 0.000009029 0.000007456 21 1 -0.000027932 0.000018451 -0.000006204 22 1 -0.000025637 0.000017670 0.000001274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337726 RMS 0.000073606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000001 at pt 26 Maximum DWI gradient std dev = 0.018052472 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 9.88334 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667545 2.308346 0.329455 2 6 0 -1.028283 1.056283 -0.468588 3 6 0 0.498839 1.026411 -0.876631 4 6 0 0.629442 2.280731 -0.013792 5 1 0 -1.699044 1.234732 -1.336166 6 1 0 0.654461 1.204310 -1.963568 7 1 0 1.506866 2.850862 0.184491 8 1 0 -1.303576 2.916267 0.928528 9 6 0 1.305460 -0.178142 -0.473558 10 6 0 -1.530626 -0.106892 0.347984 11 8 0 1.034502 -1.347596 -0.602022 12 8 0 -1.423911 -0.322017 1.529643 13 8 0 2.510018 0.239549 0.041746 14 8 0 -2.219945 -0.941621 -0.500242 15 6 0 3.420830 -0.805384 0.483140 16 1 0 3.004908 -1.284677 1.375436 17 1 0 3.570908 -1.537058 -0.317156 18 1 0 4.334130 -0.244594 0.707029 19 6 0 -2.648701 -2.219643 0.045354 20 1 0 -1.777585 -2.884113 0.070474 21 1 0 -3.072461 -2.088162 1.046429 22 1 0 -3.396974 -2.554515 -0.679576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527961 0.000000 3 C 2.111506 1.580979 0.000000 4 C 1.341923 2.110490 1.528028 0.000000 5 H 2.234038 1.111060 2.255052 2.874828 0.000000 6 H 2.867848 2.255772 1.112339 2.227316 2.435886 7 H 2.245752 3.173957 2.338957 1.065006 3.898990 8 H 1.064421 2.342490 3.174722 2.242417 2.848296 9 C 3.274172 2.640111 1.504676 2.591224 3.430357 10 C 2.564883 1.507353 2.627316 3.239988 2.159787 11 O 4.138905 3.170414 2.449133 3.697952 3.831405 12 O 2.988536 2.459503 3.362347 3.656877 3.272923 13 O 3.802579 3.667024 2.346786 2.775981 4.539298 14 O 3.696029 2.326517 3.377367 4.328880 2.388853 15 C 5.141376 4.915912 3.707084 4.190811 5.803882 16 H 5.243168 5.014693 4.085745 4.503879 5.985597 17 H 5.759316 5.282131 4.040048 4.829054 6.040992 18 H 5.628216 5.641793 4.339687 4.541097 6.539284 19 C 4.950594 3.690743 4.614535 5.568042 3.839682 20 H 5.316098 4.047068 4.622911 5.698816 4.353124 21 H 5.062308 4.044932 5.113992 5.823692 4.313312 22 H 5.667040 4.323549 5.295207 6.327314 4.203864 6 7 8 9 10 6 H 0.000000 7 H 2.837585 0.000000 8 H 3.889592 2.907998 0.000000 9 C 2.134269 3.106197 4.283490 0.000000 10 C 3.440513 4.242805 3.086758 2.953539 0.000000 11 O 2.917270 4.297533 5.098012 1.207288 3.003622 12 O 4.341869 4.523941 3.295801 3.388654 1.205812 13 O 2.897437 2.801008 4.742858 1.375123 4.067014 14 O 3.874087 5.361055 4.214785 3.607228 1.375289 15 C 4.204527 4.137703 6.030677 2.404889 5.002307 16 H 4.782113 4.556881 6.034128 2.744326 4.797281 17 H 4.327983 4.875014 6.718960 2.646388 5.339797 18 H 4.771937 4.224727 6.467135 3.251314 5.877349 19 C 5.164310 6.557295 5.382094 4.480222 2.409439 20 H 5.173720 6.609883 5.882631 4.138045 2.801956 21 H 5.812951 6.790223 5.309159 5.012457 2.605861 22 H 5.673757 7.349310 6.074353 5.272805 3.244995 11 12 13 14 15 11 O 0.000000 12 O 3.411686 0.000000 13 O 2.260666 4.243228 0.000000 14 O 3.281250 2.266718 4.905248 0.000000 15 C 2.676962 4.979992 1.454748 5.727472 0.000000 16 H 2.792274 4.534857 2.084925 5.561919 1.094945 17 H 2.559374 5.462161 2.100150 5.824263 1.094689 18 H 3.717226 5.817020 2.001095 6.700690 1.094865 19 C 3.839993 2.702631 5.714894 1.454251 6.247479 20 H 3.274289 2.969612 5.304868 2.072360 5.613815 21 H 4.486979 2.463835 6.131207 2.105595 6.642713 22 H 4.593544 3.709134 6.574165 2.004740 7.133990 16 17 18 19 20 16 H 0.000000 17 H 1.802476 0.000000 18 H 1.815316 1.817121 0.000000 19 C 5.882736 6.267445 7.286876 0.000000 20 H 5.208969 5.529122 6.687699 1.095899 0.000000 21 H 6.139075 6.804221 7.640126 1.094994 1.806303 22 H 6.842489 7.051095 8.187086 1.094337 1.814837 21 22 21 H 0.000000 22 H 1.817110 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3578519 0.7294712 0.5552957 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.2642345151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000367 0.000272 0.000038 Rot= 1.000000 0.000043 0.000012 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206811436759 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.79D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.17D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.05D-05 Max=9.03D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.73D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.16D-06 Max=3.56D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.15D-07 Max=5.30D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=9.98D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.82D-08 Max=1.23D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030050 -0.000054332 -0.000022807 2 6 0.000023604 -0.000070138 -0.000025118 3 6 0.000031737 -0.000020866 0.000007434 4 6 -0.000026135 -0.000015067 0.000004599 5 1 0.000003645 -0.000007389 -0.000003264 6 1 0.000003737 -0.000001402 0.000000966 7 1 -0.000004535 0.000000675 0.000001524 8 1 -0.000004809 -0.000006398 -0.000003757 9 6 0.000071064 0.000008908 0.000020703 10 6 0.000011681 -0.000088107 -0.000014465 11 8 0.000147589 0.000003977 0.000044816 12 8 0.000166387 -0.000184035 -0.000097935 13 8 0.000078690 0.000082497 0.000006810 14 8 -0.000200649 0.000055762 0.000035371 15 6 0.000105974 0.000109648 0.000012369 16 1 0.000011322 0.000009142 0.000001412 17 1 0.000010920 0.000009313 0.000002047 18 1 0.000005786 0.000012046 -0.000000481 19 6 -0.000313062 0.000113111 0.000026553 20 1 -0.000043471 0.000008721 0.000006444 21 1 -0.000025291 0.000017090 -0.000005044 22 1 -0.000024135 0.000016846 0.000001822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313062 RMS 0.000069494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 9 Maximum DWI gradient std dev = 0.018652615 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 10.05680 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669101 2.305865 0.328381 2 6 0 -1.027185 1.053112 -0.469834 3 6 0 0.500320 1.025452 -0.876329 4 6 0 0.628269 2.280088 -0.013543 5 1 0 -1.697183 1.230628 -1.338254 6 1 0 0.656637 1.203572 -1.963153 7 1 0 1.504677 2.851511 0.185524 8 1 0 -1.306630 2.913005 0.926637 9 6 0 1.308734 -0.177650 -0.472587 10 6 0 -1.529613 -0.110036 0.346719 11 8 0 1.039564 -1.347549 -0.600487 12 8 0 -1.417796 -0.328549 1.527262 13 8 0 2.512760 0.242469 0.042029 14 8 0 -2.227257 -0.939664 -0.499823 15 6 0 3.425717 -0.800419 0.483749 16 1 0 3.011021 -1.279977 1.376478 17 1 0 3.576937 -1.532288 -0.316149 18 1 0 4.338008 -0.237729 0.706991 19 6 0 -2.663567 -2.214719 0.046644 20 1 0 -1.796408 -2.884180 0.074412 21 1 0 -3.088297 -2.079416 1.046784 22 1 0 -3.412459 -2.546365 -0.679150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527993 0.000000 3 C 2.111476 1.580909 0.000000 4 C 1.341918 2.110497 1.528032 0.000000 5 H 2.234001 1.111109 2.254883 2.874709 0.000000 6 H 2.867710 2.255636 1.112362 2.227256 2.435508 7 H 2.245762 3.173966 2.338964 1.065009 3.898855 8 H 1.064411 2.342525 3.174683 2.242399 2.848272 9 C 3.274329 2.640321 1.504657 2.591183 3.430476 10 C 2.564644 1.507351 2.627890 3.240206 2.159767 11 O 4.138812 3.170440 2.449082 3.697758 3.831590 12 O 2.989649 2.459666 3.360020 3.655878 3.274183 13 O 3.803135 3.667473 2.346563 2.776019 4.539302 14 O 3.694216 2.326420 3.382767 4.330969 2.386234 15 C 5.142050 4.916629 3.706962 4.190769 5.804219 16 H 5.244051 5.015903 4.085800 4.503746 5.986660 17 H 5.759833 5.282599 4.039976 4.829122 6.041088 18 H 5.628886 5.642383 4.339398 4.541006 6.539315 19 C 4.949036 3.690964 4.621772 5.571633 3.836959 20 H 5.317132 4.048479 4.632936 5.705826 4.351680 21 H 5.059576 4.044879 5.120229 5.826013 4.310452 22 H 5.664386 4.323145 5.301566 6.329705 4.200270 6 7 8 9 10 6 H 0.000000 7 H 2.837549 0.000000 8 H 3.889404 2.908002 0.000000 9 C 2.134196 3.106013 4.283702 0.000000 10 C 3.441041 4.243072 3.086228 2.955003 0.000000 11 O 2.917483 4.297237 5.097945 1.207259 3.004880 12 O 4.339777 4.522598 3.298603 3.384691 1.205792 13 O 2.896492 2.800700 4.743630 1.375140 4.069137 14 O 3.879644 5.363771 4.210154 3.617269 1.375362 15 C 4.203703 4.137140 6.031648 2.405003 5.005068 16 H 4.781661 4.555946 6.035359 2.744440 4.800679 17 H 4.327321 4.874795 6.719700 2.646557 5.342195 18 H 4.770693 4.224109 6.468177 3.251387 5.880058 19 C 5.171823 6.562030 5.376729 4.494266 2.409479 20 H 5.184479 6.618736 5.879925 4.155288 2.800215 21 H 5.819129 6.793469 5.302173 5.025841 2.607306 22 H 5.680513 7.352752 6.067766 5.286127 3.245491 11 12 13 14 15 11 O 0.000000 12 O 3.406507 0.000000 13 O 2.260816 4.240430 0.000000 14 O 3.293724 2.266663 4.915160 0.000000 15 C 2.677433 4.977067 1.454725 5.739592 0.000000 16 H 2.792776 4.532369 2.084913 5.574574 1.094949 17 H 2.559929 5.458435 2.100126 5.837260 1.094686 18 H 3.717651 5.814669 2.001074 6.712065 1.094866 19 C 3.857971 2.702187 5.729935 1.454221 6.266633 20 H 3.295370 2.964013 5.324088 2.072805 5.637394 21 H 4.504261 2.467178 6.145935 2.105331 6.662223 22 H 4.611275 3.710208 6.588317 2.004583 7.152714 16 17 18 19 20 16 H 0.000000 17 H 1.802473 0.000000 18 H 1.815321 1.817120 0.000000 19 C 5.902809 6.288181 7.305245 0.000000 20 H 5.232611 5.554546 6.710806 1.095862 0.000000 21 H 6.160315 6.825121 7.658804 1.094980 1.806136 22 H 6.862247 7.071901 8.204933 1.094352 1.814827 21 22 21 H 0.000000 22 H 1.817132 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3616913 0.7269159 0.5542751 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.1677374489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000366 0.000269 0.000041 Rot= 1.000000 0.000044 0.000012 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206839135230 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.06D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.16D-03 Max=1.80D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.18D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.04D-05 Max=9.04D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.16D-06 Max=3.52D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.15D-07 Max=5.31D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=9.97D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.82D-08 Max=1.24D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030655 -0.000050522 -0.000023710 2 6 0.000021881 -0.000065942 -0.000025547 3 6 0.000030062 -0.000018263 0.000007742 4 6 -0.000026843 -0.000013495 0.000005521 5 1 0.000003551 -0.000007081 -0.000003218 6 1 0.000003662 -0.000001123 0.000001055 7 1 -0.000004589 0.000000640 0.000001689 8 1 -0.000004783 -0.000006044 -0.000003977 9 6 0.000066053 0.000008936 0.000020045 10 6 0.000011317 -0.000084799 -0.000012986 11 8 0.000136490 0.000005013 0.000041399 12 8 0.000162293 -0.000174872 -0.000100012 13 8 0.000073132 0.000075796 0.000008662 14 8 -0.000189221 0.000056320 0.000037174 15 6 0.000097192 0.000099912 0.000012606 16 1 0.000010356 0.000008320 0.000001366 17 1 0.000009977 0.000008514 0.000001943 18 1 0.000005324 0.000010925 -0.000000306 19 6 -0.000289486 0.000107458 0.000026752 20 1 -0.000040312 0.000008439 0.000005532 21 1 -0.000022811 0.000015783 -0.000004061 22 1 -0.000022590 0.000016084 0.000002332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289486 RMS 0.000065429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 17 Maximum DWI gradient std dev = 0.019551977 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 10.23027 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670781 2.303408 0.327209 2 6 0 -1.026099 1.049939 -0.471178 3 6 0 0.501820 1.024543 -0.876003 4 6 0 0.627007 2.279478 -0.013243 5 1 0 -1.695295 1.226448 -1.340477 6 1 0 0.658910 1.202929 -1.962697 7 1 0 1.502368 2.852204 0.186705 8 1 0 -1.309882 2.909769 0.924559 9 6 0 1.311985 -0.177131 -0.471594 10 6 0 -1.528543 -0.113193 0.345387 11 8 0 1.044566 -1.347458 -0.598993 12 8 0 -1.411427 -0.335184 1.524746 13 8 0 2.515472 0.245337 0.042400 14 8 0 -2.234660 -0.937617 -0.499330 15 6 0 3.430497 -0.795584 0.484420 16 1 0 3.016975 -1.275411 1.377555 17 1 0 3.582822 -1.527624 -0.315107 18 1 0 4.341808 -0.231066 0.707051 19 6 0 -2.678258 -2.209738 0.048031 20 1 0 -1.815036 -2.884114 0.078056 21 1 0 -3.103571 -2.070731 1.047400 22 1 0 -3.428005 -2.538124 -0.678383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528024 0.000000 3 C 2.111446 1.580842 0.000000 4 C 1.341914 2.110504 1.528034 0.000000 5 H 2.233976 1.111153 2.254732 2.874632 0.000000 6 H 2.867543 2.255502 1.112386 2.227184 2.435158 7 H 2.245772 3.173974 2.338971 1.065012 3.898771 8 H 1.064402 2.342559 3.174644 2.242382 2.848246 9 C 3.274525 2.640518 1.504638 2.591179 3.430558 10 C 2.564380 1.507350 2.628424 3.240352 2.159765 11 O 4.138729 3.170410 2.449020 3.697583 3.831662 12 O 2.990789 2.459829 3.357524 3.654734 3.275482 13 O 3.803811 3.667952 2.346364 2.776172 4.539328 14 O 3.692306 2.326326 3.388256 4.333026 2.383615 15 C 5.142853 4.917353 3.706853 4.190850 5.804533 16 H 5.245065 5.017122 4.085868 4.503721 5.987695 17 H 5.760427 5.283024 4.039894 4.829285 6.041095 18 H 5.629732 5.643015 4.339138 4.541079 6.539368 19 C 4.947362 3.691165 4.628964 5.575087 3.834260 20 H 5.318062 4.049797 4.642806 5.712669 4.350092 21 H 5.056702 4.044818 5.126309 5.828078 4.307736 22 H 5.661619 4.322763 5.308029 6.332047 4.196744 6 7 8 9 10 6 H 0.000000 7 H 2.837509 0.000000 8 H 3.889177 2.908005 0.000000 9 C 2.134118 3.105877 4.283968 0.000000 10 C 3.441566 4.243251 3.085701 2.956374 0.000000 11 O 2.917686 4.296983 5.097903 1.207232 3.006019 12 O 4.337550 4.521061 3.301554 3.380433 1.205771 13 O 2.895551 2.800529 4.744549 1.375154 4.071167 14 O 3.885374 5.366448 4.205360 3.627368 1.375436 15 C 4.202871 4.136746 6.032790 2.405106 5.007700 16 H 4.781205 4.555146 6.036773 2.744551 4.803942 17 H 4.326631 4.874731 6.720550 2.646700 5.344429 18 H 4.769447 4.223711 6.469448 3.251451 5.882662 19 C 5.179383 6.566591 5.371229 4.508164 2.409516 20 H 5.195094 6.627391 5.877145 4.172306 2.798491 21 H 5.825272 6.796378 5.295072 5.038869 2.608734 22 H 5.687514 7.356126 6.060974 5.299486 3.245975 11 12 13 14 15 11 O 0.000000 12 O 3.401009 0.000000 13 O 2.260961 4.237321 0.000000 14 O 3.306240 2.266610 4.925100 0.000000 15 C 2.677875 4.973778 1.454705 5.751690 0.000000 16 H 2.793265 4.529507 2.084902 5.587170 1.094954 17 H 2.560429 5.454310 2.100104 5.850226 1.094683 18 H 3.718048 5.811985 2.001055 6.723429 1.094866 19 C 3.875769 2.701759 5.744759 1.454192 6.285472 20 H 3.316177 2.958523 5.343036 2.073237 5.660627 21 H 4.521147 2.470493 6.160182 2.105072 6.681092 22 H 4.629025 3.711241 6.602431 2.004434 7.171304 16 17 18 19 20 16 H 0.000000 17 H 1.802470 0.000000 18 H 1.815327 1.817121 0.000000 19 C 5.922524 6.308588 7.323303 0.000000 20 H 5.255945 5.579562 6.733574 1.095828 0.000000 21 H 6.180827 6.845382 7.676840 1.094966 1.805975 22 H 6.881794 7.092586 8.222647 1.094365 1.814821 21 22 21 H 0.000000 22 H 1.817151 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3655289 0.7244207 0.5532707 Standard basis: VSTO-6G (5D, 7F) 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.0742083721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\extension\ex_IRC2_vhp115.chk" B after Tr= -0.000365 0.000267 0.000045 Rot= 1.000000 0.000045 0.000012 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.206865052449 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9948 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.56D-02 Max=1.05D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.15D-03 Max=1.81D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=4.85D-04 Max=4.20D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=8.04D-05 Max=9.05D-04 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=2.02D-05 Max=2.74D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=4.16D-06 Max=3.47D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=7.14D-07 Max=5.32D-06 NDo= 69 LinEq1: Iter= 7 NonCon= 40 RMS=1.46D-07 Max=9.96D-07 NDo= 69 LinEq1: Iter= 8 NonCon= 10 RMS=1.82D-08 Max=1.25D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=1.79D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030419 -0.000046973 -0.000024006 2 6 0.000020244 -0.000061806 -0.000025399 3 6 0.000028228 -0.000016009 0.000007671 4 6 -0.000026959 -0.000012172 0.000005911 5 1 0.000003424 -0.000006733 -0.000003106 6 1 0.000003523 -0.000000897 0.000001097 7 1 -0.000004575 0.000000587 0.000001751 8 1 -0.000004647 -0.000005711 -0.000004082 9 6 0.000061199 0.000008783 0.000018947 10 6 0.000010746 -0.000081488 -0.000011216 11 8 0.000126310 0.000005744 0.000037166 12 8 0.000156626 -0.000165477 -0.000101219 13 8 0.000067373 0.000069591 0.000010364 14 8 -0.000177304 0.000056342 0.000038803 15 6 0.000088650 0.000091083 0.000013136 16 1 0.000009409 0.000007570 0.000001348 17 1 0.000009099 0.000007797 0.000001890 18 1 0.000004843 0.000009915 -0.000000099 19 6 -0.000266907 0.000101773 0.000026762 20 1 -0.000037386 0.000008188 0.000004712 21 1 -0.000020476 0.000014523 -0.000003242 22 1 -0.000020999 0.000015373 0.000002809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266907 RMS 0.000061404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 21 Maximum DWI gradient std dev = 0.020761636 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.17346 NET REACTION COORDINATE UP TO THIS POINT = 10.40373 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001443 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.151342 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05552 -10.40373 2 -0.05550 -10.23027 3 -0.05547 -10.05680 4 -0.05544 -9.88334 5 -0.05541 -9.70988 6 -0.05538 -9.53643 7 -0.05534 -9.36298 8 -0.05530 -9.18953 9 -0.05526 -9.01610 10 -0.05522 -8.84267 11 -0.05518 -8.66926 12 -0.05513 -8.49587 13 -0.05508 -8.32251 14 -0.05502 -8.14918 15 -0.05496 -7.97588 16 -0.05489 -7.80259 17 -0.05482 -7.62930 18 -0.05473 -7.45599 19 -0.05464 -7.28266 20 -0.05453 -7.10930 21 -0.05440 -6.93592 22 -0.05426 -6.76253 23 -0.05410 -6.58914 24 -0.05392 -6.41574 25 -0.05372 -6.24236 26 -0.05349 -6.06899 27 -0.05324 -5.89563 28 -0.05296 -5.72228 29 -0.05264 -5.54893 30 -0.05228 -5.37559 31 -0.05187 -5.20224 32 -0.05140 -5.02888 33 -0.05088 -4.85552 34 -0.05028 -4.68215 35 -0.04960 -4.50878 36 -0.04883 -4.33539 37 -0.04796 -4.16199 38 -0.04698 -3.98859 39 -0.04589 -3.81519 40 -0.04468 -3.64180 41 -0.04332 -3.46844 42 -0.04182 -3.29510 43 -0.04014 -3.12178 44 -0.03827 -2.94845 45 -0.03618 -2.77510 46 -0.03389 -2.60172 47 -0.03139 -2.42831 48 -0.02871 -2.25489 49 -0.02588 -2.08145 50 -0.02295 -1.90800 51 -0.01996 -1.73455 52 -0.01697 -1.56110 53 -0.01404 -1.38765 54 -0.01121 -1.21419 55 -0.00856 -1.04074 56 -0.00615 -0.86729 57 -0.00405 -0.69383 58 -0.00233 -0.52038 59 -0.00105 -0.34693 60 -0.00027 -0.17350 61 0.00000 0.00000 62 -0.00026 0.17350 63 -0.00102 0.34694 64 -0.00223 0.52039 65 -0.00382 0.69384 66 -0.00570 0.86729 67 -0.00780 1.04074 68 -0.01006 1.21419 69 -0.01240 1.38764 70 -0.01478 1.56109 71 -0.01716 1.73453 72 -0.01951 1.90798 73 -0.02182 2.08142 74 -0.02406 2.25487 75 -0.02622 2.42832 76 -0.02831 2.60177 77 -0.03031 2.77522 78 -0.03222 2.94867 79 -0.03405 3.12212 80 -0.03578 3.29557 81 -0.03743 3.46902 82 -0.03900 3.64247 83 -0.04048 3.81592 84 -0.04188 3.98937 85 -0.04321 4.16282 86 -0.04446 4.33627 87 -0.04564 4.50972 88 -0.04676 4.68317 89 -0.04781 4.85662 90 -0.04881 5.03007 91 -0.04975 5.20352 92 -0.05064 5.37697 93 -0.05148 5.55042 94 -0.05228 5.72387 95 -0.05303 5.89732 96 -0.05374 6.07077 97 -0.05442 6.24422 98 -0.05505 6.41767 99 -0.05566 6.59112 100 -0.05623 6.76457 101 -0.05678 6.93802 102 -0.05730 7.11147 103 -0.05779 7.28492 104 -0.05826 7.45837 105 -0.05871 7.63182 106 -0.05913 7.80527 107 -0.05954 7.97872 108 -0.05993 8.15217 109 -0.06030 8.32562 110 -0.06066 8.49907 111 -0.06100 8.67252 112 -0.06132 8.84597 113 -0.06164 9.01942 114 -0.06194 9.19287 115 -0.06223 9.36632 116 -0.06252 9.53977 117 -0.06279 9.71323 118 -0.06305 9.88668 119 -0.06331 10.06013 120 -0.06356 10.23359 121 -0.06380 10.40704 122 -0.06404 10.58050 123 -0.06427 10.75395 124 -0.06449 10.92741 125 -0.06471 11.10087 126 -0.06493 11.27433 127 -0.06514 11.44779 128 -0.06535 11.62125 129 -0.06555 11.79471 130 -0.06575 11.96817 131 -0.06595 12.14163 132 -0.06614 12.31510 133 -0.06633 12.48856 134 -0.06652 12.66203 135 -0.06671 12.83549 136 -0.06689 13.00896 137 -0.06707 13.18242 138 -0.06724 13.35589 139 -0.06742 13.52935 140 -0.06759 13.70282 141 -0.06775 13.87629 142 -0.06792 14.04975 143 -0.06808 14.22322 144 -0.06823 14.39669 145 -0.06839 14.57015 146 -0.06854 14.74362 147 -0.06869 14.91708 148 -0.06883 15.09055 149 -0.06898 15.26401 150 -0.06912 15.43747 151 -0.06925 15.61094 152 -0.06938 15.78440 153 -0.06951 15.95786 154 -0.06964 16.13133 155 -0.06976 16.30479 156 -0.06989 16.47825 157 -0.07000 16.65171 158 -0.07012 16.82518 159 -0.07023 16.99864 160 -0.07034 17.17210 161 -0.07045 17.34557 162 -0.07055 17.51903 163 -0.07066 17.69250 164 -0.07076 17.86596 165 -0.07085 18.03943 166 -0.07095 18.21289 167 -0.07104 18.38636 168 -0.07113 18.55983 169 -0.07122 18.73330 170 -0.07131 18.90676 171 -0.07139 19.08023 172 -0.07148 19.25370 173 -0.07156 19.42717 174 -0.07163 19.60064 175 -0.07171 19.77411 176 -0.07178 19.94757 177 -0.07185 20.12104 178 -0.07192 20.29451 179 -0.07199 20.46798 180 -0.07205 20.64145 181 -0.07212 20.81492 182 -0.07218 20.98839 183 -0.07223 21.16186 184 -0.07229 21.33533 185 -0.07234 21.50880 186 -0.07239 21.68227 187 -0.07244 21.85574 188 -0.07249 22.02921 189 -0.07253 22.20268 190 -0.07258 22.37614 191 -0.07262 22.54961 192 -0.07265 22.72308 193 -0.07269 22.89655 194 -0.07272 23.07001 195 -0.07276 23.24347 196 -0.07278 23.41693 197 -0.07281 23.59039 198 -0.07284 23.76385 -------------------------------------------------------------------------- Total number of points: 197 Total number of gradient calculations: 198 Total number of Hessian calculations: 198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670781 2.303408 0.327209 2 6 0 -1.026099 1.049939 -0.471178 3 6 0 0.501820 1.024543 -0.876003 4 6 0 0.627007 2.279478 -0.013243 5 1 0 -1.695295 1.226448 -1.340477 6 1 0 0.658910 1.202929 -1.962697 7 1 0 1.502368 2.852204 0.186705 8 1 0 -1.309882 2.909769 0.924559 9 6 0 1.311985 -0.177131 -0.471594 10 6 0 -1.528543 -0.113193 0.345387 11 8 0 1.044566 -1.347458 -0.598993 12 8 0 -1.411427 -0.335184 1.524746 13 8 0 2.515472 0.245337 0.042400 14 8 0 -2.234660 -0.937617 -0.499330 15 6 0 3.430497 -0.795584 0.484420 16 1 0 3.016975 -1.275411 1.377555 17 1 0 3.582822 -1.527624 -0.315107 18 1 0 4.341808 -0.231066 0.707051 19 6 0 -2.678258 -2.209738 0.048031 20 1 0 -1.815036 -2.884114 0.078056 21 1 0 -3.103571 -2.070731 1.047400 22 1 0 -3.428005 -2.538124 -0.678383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528024 0.000000 3 C 2.111446 1.580842 0.000000 4 C 1.341914 2.110504 1.528034 0.000000 5 H 2.233976 1.111153 2.254732 2.874632 0.000000 6 H 2.867543 2.255502 1.112386 2.227184 2.435158 7 H 2.245772 3.173974 2.338971 1.065012 3.898771 8 H 1.064402 2.342559 3.174644 2.242382 2.848246 9 C 3.274525 2.640518 1.504638 2.591179 3.430558 10 C 2.564380 1.507350 2.628424 3.240352 2.159765 11 O 4.138729 3.170410 2.449020 3.697583 3.831662 12 O 2.990789 2.459829 3.357524 3.654734 3.275482 13 O 3.803811 3.667952 2.346364 2.776172 4.539328 14 O 3.692306 2.326326 3.388256 4.333026 2.383615 15 C 5.142853 4.917353 3.706853 4.190850 5.804533 16 H 5.245065 5.017122 4.085868 4.503721 5.987695 17 H 5.760427 5.283024 4.039894 4.829285 6.041095 18 H 5.629732 5.643015 4.339138 4.541079 6.539368 19 C 4.947362 3.691165 4.628964 5.575087 3.834260 20 H 5.318062 4.049797 4.642806 5.712669 4.350092 21 H 5.056702 4.044818 5.126309 5.828078 4.307736 22 H 5.661619 4.322763 5.308029 6.332047 4.196744 6 7 8 9 10 6 H 0.000000 7 H 2.837509 0.000000 8 H 3.889177 2.908005 0.000000 9 C 2.134118 3.105877 4.283968 0.000000 10 C 3.441566 4.243251 3.085701 2.956374 0.000000 11 O 2.917686 4.296983 5.097903 1.207232 3.006019 12 O 4.337550 4.521061 3.301554 3.380433 1.205771 13 O 2.895551 2.800529 4.744549 1.375154 4.071167 14 O 3.885374 5.366448 4.205360 3.627368 1.375436 15 C 4.202871 4.136746 6.032790 2.405106 5.007700 16 H 4.781205 4.555146 6.036773 2.744551 4.803942 17 H 4.326631 4.874731 6.720550 2.646700 5.344429 18 H 4.769447 4.223711 6.469448 3.251451 5.882662 19 C 5.179383 6.566591 5.371229 4.508164 2.409516 20 H 5.195094 6.627391 5.877145 4.172306 2.798491 21 H 5.825272 6.796378 5.295072 5.038869 2.608734 22 H 5.687514 7.356126 6.060974 5.299486 3.245975 11 12 13 14 15 11 O 0.000000 12 O 3.401009 0.000000 13 O 2.260961 4.237321 0.000000 14 O 3.306240 2.266610 4.925100 0.000000 15 C 2.677875 4.973778 1.454705 5.751690 0.000000 16 H 2.793265 4.529507 2.084902 5.587170 1.094954 17 H 2.560429 5.454310 2.100104 5.850226 1.094683 18 H 3.718048 5.811985 2.001055 6.723429 1.094866 19 C 3.875769 2.701759 5.744759 1.454192 6.285472 20 H 3.316177 2.958523 5.343036 2.073237 5.660627 21 H 4.521147 2.470493 6.160182 2.105072 6.681092 22 H 4.629025 3.711241 6.602431 2.004434 7.171304 16 17 18 19 20 16 H 0.000000 17 H 1.802470 0.000000 18 H 1.815327 1.817121 0.000000 19 C 5.922524 6.308588 7.323303 0.000000 20 H 5.255945 5.579562 6.733574 1.095828 0.000000 21 H 6.180827 6.845382 7.676840 1.094966 1.805975 22 H 6.881794 7.092586 8.222647 1.094365 1.814821 21 22 21 H 0.000000 22 H 1.817151 0.000000 Symmetry turned off by external request. Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3655289 0.7244207 0.5532707 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18991 -1.18164 -1.14715 -1.12625 -1.12089 Alpha occ. eigenvalues -- -0.98252 -0.96901 -0.88950 -0.87731 -0.77799 Alpha occ. eigenvalues -- -0.76809 -0.69247 -0.67138 -0.65036 -0.63353 Alpha occ. eigenvalues -- -0.61859 -0.60845 -0.59677 -0.58219 -0.54401 Alpha occ. eigenvalues -- -0.54081 -0.53036 -0.52115 -0.50873 -0.48644 Alpha occ. eigenvalues -- -0.47924 -0.47232 -0.45632 -0.42137 -0.41919 Alpha occ. eigenvalues -- -0.41377 -0.40335 -0.38738 Alpha virt. eigenvalues -- 0.01075 0.01411 0.02220 0.03831 0.04856 Alpha virt. eigenvalues -- 0.08269 0.09194 0.10488 0.11126 0.12363 Alpha virt. eigenvalues -- 0.12705 0.13742 0.16145 0.16628 0.17869 Alpha virt. eigenvalues -- 0.18550 0.18980 0.19077 0.19140 0.19759 Alpha virt. eigenvalues -- 0.19816 0.20554 0.20962 0.21115 0.21284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18991 -1.18164 -1.14715 -1.12625 -1.12089 1 1 C 1S 0.09599 0.08325 0.38453 -0.06775 -0.00600 2 1PX 0.02274 0.00913 0.11541 -0.01181 0.00047 3 1PY -0.04335 -0.03665 -0.10367 0.01972 -0.00023 4 1PZ -0.02515 -0.01521 -0.10620 0.02071 -0.00703 5 2 C 1S 0.14967 0.12865 0.37585 -0.09827 0.05433 6 1PX 0.03620 -0.00801 0.13496 -0.01796 -0.02798 7 1PY -0.02296 -0.03173 0.09612 -0.00245 -0.03958 8 1PZ 0.03528 0.06144 0.01890 0.00364 -0.02340 9 3 C 1S 0.17826 0.02959 0.40362 -0.04701 0.02272 10 1PX 0.00346 -0.04581 -0.08098 0.06520 -0.00328 11 1PY -0.05820 0.04765 0.09558 -0.00467 -0.00252 12 1PZ 0.04060 0.01875 0.09297 0.00459 0.00013 13 4 C 1S 0.09270 0.06264 0.39749 -0.04326 0.00376 14 1PX -0.03505 -0.03257 -0.14717 0.03774 0.00234 15 1PY -0.04251 -0.01583 -0.10682 0.00472 -0.00493 16 1PZ -0.01067 -0.00187 -0.03937 0.00272 -0.00532 17 5 H 1S 0.04445 0.03703 0.12636 -0.03914 0.04018 18 6 H 1S 0.06045 0.00423 0.13618 -0.01809 0.01016 19 7 H 1S 0.02167 0.01357 0.10317 -0.00407 0.00153 20 8 H 1S 0.02344 0.02455 0.09628 -0.01806 -0.00411 21 9 C 1S 0.45081 -0.22544 0.05257 0.06671 0.01255 22 1PX -0.02043 -0.02153 -0.01603 0.27473 0.03898 23 1PY -0.21419 0.15793 0.19473 0.18760 0.04392 24 1PZ -0.00648 0.00302 0.00804 0.11635 0.01639 25 10 C 1S 0.25160 0.42991 -0.03479 -0.01814 0.09916 26 1PX 0.02012 -0.00289 0.05946 0.00694 -0.14694 27 1PY -0.02229 -0.07373 0.12877 -0.00777 -0.13210 28 1PZ 0.09596 0.22443 -0.12443 0.08635 -0.30415 29 11 O 1S 0.54708 -0.33047 -0.20604 -0.30685 -0.06551 30 1PX 0.07077 -0.05228 -0.02576 0.04284 0.00189 31 1PY 0.28215 -0.15498 -0.04315 -0.08382 -0.01674 32 1PZ 0.03547 -0.01919 -0.00772 0.01641 0.00107 33 12 O 1S 0.27998 0.56271 -0.20891 0.10623 -0.32674 34 1PX -0.01171 -0.03524 0.02757 -0.00378 -0.02461 35 1PY 0.02768 0.04593 0.01533 0.00665 -0.06135 36 1PZ -0.15297 -0.28581 0.07321 -0.02452 0.05927 37 13 O 1S 0.21175 -0.13883 0.07206 0.75192 0.12154 38 1PX -0.08876 0.03776 -0.05117 -0.04763 -0.00917 39 1PY -0.10395 0.07200 0.02575 -0.16258 -0.02323 40 1PZ -0.03569 0.01767 -0.01746 -0.01576 -0.00329 41 14 O 1S 0.09950 0.19487 -0.12710 -0.09652 0.75721 42 1PX 0.03271 0.04669 0.00632 -0.01469 0.04848 43 1PY 0.02075 0.02190 0.03932 -0.01153 -0.01955 44 1PZ 0.06239 0.12347 -0.05876 -0.01350 0.16111 45 15 C 1S 0.07876 -0.06016 -0.02012 0.24930 0.03779 46 1PX -0.05588 0.03663 -0.00121 -0.12011 -0.01852 47 1PY 0.01712 -0.01416 0.00399 0.11031 0.01775 48 1PZ -0.02585 0.01770 0.00060 -0.05729 -0.00884 49 16 H 1S 0.03545 -0.02556 -0.00867 0.08997 0.01341 50 17 H 1S 0.04044 -0.02921 -0.01063 0.09047 0.01336 51 18 H 1S 0.01767 -0.01552 -0.00760 0.08616 0.01320 52 19 C 1S 0.03333 0.07721 -0.07540 -0.01756 0.23783 53 1PX 0.01417 0.02723 -0.01565 -0.00679 0.05998 54 1PY 0.02565 0.05386 -0.03823 -0.01546 0.15275 55 1PZ 0.00494 0.00814 0.00423 0.00620 -0.04750 56 20 H 1S 0.01470 0.03180 -0.02858 -0.00661 0.08565 57 21 H 1S 0.01924 0.04252 -0.03340 -0.00477 0.08590 58 22 H 1S 0.00670 0.01805 -0.02452 -0.00575 0.08137 6 7 8 9 10 O O O O O Eigenvalues -- -0.98252 -0.96901 -0.88950 -0.87731 -0.77799 1 1 C 1S 0.09505 0.25105 -0.33502 0.01177 -0.20370 2 1PX -0.06261 0.09579 -0.05767 -0.17811 -0.01989 3 1PY -0.04073 0.03206 -0.06920 -0.10194 -0.10289 4 1PZ -0.01137 -0.01966 -0.03183 -0.01648 -0.12861 5 2 C 1S 0.25418 -0.10365 0.07929 0.37279 0.13572 6 1PX -0.11167 0.07659 0.07492 -0.11447 0.11333 7 1PY -0.05251 0.17630 -0.11866 -0.05172 0.07247 8 1PZ 0.04745 0.01316 -0.09576 0.04256 -0.18665 9 3 C 1S -0.21849 -0.09762 0.37517 -0.13789 0.20936 10 1PX -0.15841 -0.06031 0.03021 -0.14210 -0.16717 11 1PY 0.04964 0.15100 -0.13634 -0.07139 0.12047 12 1PZ -0.01118 0.02467 -0.07691 -0.01114 -0.13431 13 4 C 1S -0.08656 0.23069 -0.18955 -0.29968 -0.11019 14 1PX -0.06553 -0.10588 0.11977 -0.04833 0.01237 15 1PY 0.04526 0.04214 -0.11879 -0.01298 -0.10320 16 1PZ 0.03424 0.03356 -0.11278 0.00982 -0.14559 17 5 H 1S 0.12138 -0.06188 0.04117 0.17594 0.11232 18 6 H 1S -0.09512 -0.04723 0.19565 -0.07074 0.16802 19 7 H 1S -0.05106 0.07822 -0.08349 -0.16300 -0.09371 20 8 H 1S 0.04754 0.09194 -0.16913 0.02487 -0.16575 21 9 C 1S -0.26065 -0.20326 0.14777 -0.05352 -0.27037 22 1PX -0.01526 -0.01731 -0.16967 0.04358 -0.07639 23 1PY -0.18588 -0.15066 0.14583 -0.04595 -0.05739 24 1PZ 0.01334 0.00327 -0.09695 0.03562 -0.05851 25 10 C 1S 0.23409 -0.23569 0.01577 0.15281 -0.19777 26 1PX -0.00699 0.01113 0.05594 0.09294 0.02488 27 1PY 0.09281 -0.03823 0.02327 0.20359 -0.01529 28 1PZ -0.15695 0.15552 -0.01179 -0.06530 0.05117 29 11 O 1S 0.11606 0.13361 -0.16728 0.02421 0.24163 30 1PX 0.00239 0.00767 -0.04518 0.00082 -0.08162 31 1PY -0.06584 -0.05252 0.06635 -0.02099 -0.15783 32 1PZ 0.00845 0.00621 -0.02914 0.00983 -0.05229 33 12 O 1S -0.12288 0.10001 -0.01005 -0.14369 0.19925 34 1PX 0.00195 -0.00160 0.01764 0.02060 0.02608 35 1PY 0.03783 -0.02263 -0.00086 0.06409 -0.02308 36 1PZ -0.04782 0.05747 -0.00694 -0.04611 0.12806 37 13 O 1S -0.00632 -0.05400 -0.22913 0.12967 0.26236 38 1PX 0.27180 0.21908 0.08790 -0.02285 0.27164 39 1PY -0.12140 -0.08921 -0.05479 0.01453 0.07634 40 1PZ 0.12753 0.10290 0.03352 -0.00779 0.10237 41 14 O 1S -0.00265 -0.01703 -0.09030 -0.26427 0.15388 42 1PX 0.12114 -0.14904 -0.00745 -0.03607 -0.08199 43 1PY 0.24495 -0.28279 -0.04937 -0.08879 -0.10639 44 1PZ -0.00169 -0.00260 -0.00328 0.01291 -0.10907 45 15 C 1S 0.38003 0.32014 0.40187 -0.17831 -0.15648 46 1PX -0.00125 0.01034 0.08179 -0.04415 -0.06196 47 1PY 0.03768 0.01905 -0.06538 0.04264 0.19554 48 1PZ -0.00191 0.00386 0.03652 -0.01999 -0.03953 49 16 H 1S 0.15903 0.13726 0.19602 -0.09077 -0.12745 50 17 H 1S 0.15656 0.13546 0.19577 -0.09171 -0.13582 51 18 H 1S 0.17732 0.15210 0.20599 -0.09227 -0.05241 52 19 C 1S -0.30918 0.38871 0.14034 0.42168 -0.10090 53 1PX 0.00026 -0.00626 -0.01093 -0.04576 0.01645 54 1PY -0.02106 0.01449 -0.03583 -0.11638 0.08312 55 1PZ 0.02706 -0.03085 0.00763 0.03308 -0.08186 56 20 H 1S -0.12861 0.16397 0.07037 0.21007 -0.06935 57 21 H 1S -0.12653 0.16083 0.06647 0.20683 -0.08584 58 22 H 1S -0.14278 0.18309 0.07115 0.21744 -0.03833 11 12 13 14 15 O O O O O Eigenvalues -- -0.76809 -0.69247 -0.67138 -0.65036 -0.63353 1 1 C 1S -0.26193 0.29089 -0.02838 0.02662 -0.02857 2 1PX 0.22620 -0.14461 0.06091 -0.11068 0.10769 3 1PY 0.02348 0.17180 -0.07117 0.17820 0.04870 4 1PZ -0.02158 0.15418 0.10030 0.12456 -0.03269 5 2 C 1S -0.14013 -0.19810 -0.03511 0.07961 0.06816 6 1PX 0.01139 0.07305 0.10318 -0.30694 -0.00325 7 1PY -0.19657 0.05142 -0.19552 -0.10230 -0.02643 8 1PZ -0.00347 0.04934 0.27935 -0.07982 -0.18899 9 3 C 1S 0.06831 0.15617 -0.03648 -0.02632 -0.09507 10 1PX 0.05448 0.08786 0.02688 0.17669 -0.12215 11 1PY 0.15250 -0.17697 -0.18057 -0.08935 -0.12498 12 1PZ 0.01884 -0.16480 0.25360 -0.19747 0.09546 13 4 C 1S 0.33962 -0.19232 0.03468 0.15069 0.06577 14 1PX 0.19731 -0.17220 0.04534 0.27203 -0.01445 15 1PY 0.03375 0.00391 -0.03607 0.25193 0.10619 16 1PZ -0.03207 0.03548 0.11703 0.07455 0.08569 17 5 H 1S -0.08624 -0.13506 -0.21126 0.19330 0.12739 18 6 H 1S 0.04114 0.16009 -0.18985 0.12477 -0.13071 19 7 H 1S 0.26244 -0.17456 0.04280 0.31540 0.07213 20 8 H 1S -0.20209 0.31049 -0.02809 0.16658 -0.05086 21 9 C 1S -0.16698 0.01502 0.04715 0.02762 0.12334 22 1PX -0.04320 -0.21600 -0.26895 -0.01901 -0.20213 23 1PY -0.02371 0.08575 0.06707 0.04610 -0.12257 24 1PZ -0.00786 -0.19659 0.04660 -0.21564 0.08632 25 10 C 1S 0.24317 0.04168 0.07830 -0.00671 -0.11703 26 1PX -0.02628 -0.07709 0.26107 -0.03278 -0.01062 27 1PY -0.07435 -0.16929 0.19639 0.23618 -0.13266 28 1PZ -0.08135 0.01424 0.03273 -0.04864 -0.15073 29 11 O 1S 0.17626 0.00568 -0.02990 0.00092 -0.29812 30 1PX -0.05659 -0.15084 -0.19906 -0.00959 -0.07243 31 1PY -0.11422 0.04946 0.08515 0.03638 0.35965 32 1PZ -0.01593 -0.13606 0.04444 -0.18061 0.12866 33 12 O 1S -0.21172 -0.10957 -0.11128 0.14201 0.25921 34 1PX -0.03379 -0.06142 0.18668 -0.01587 0.03464 35 1PY -0.03191 -0.08668 0.17071 0.14718 -0.18738 36 1PZ -0.16796 -0.09688 -0.10198 0.15107 0.26345 37 13 O 1S 0.12581 0.14165 0.09783 0.04877 -0.01238 38 1PX 0.14358 0.28394 0.14925 0.13440 0.13695 39 1PY 0.07248 0.10164 0.11135 0.09930 -0.13468 40 1PZ 0.06957 0.05023 0.19025 -0.11808 0.24197 41 14 O 1S -0.23998 -0.10628 0.12094 0.09071 -0.00941 42 1PX 0.16066 0.10786 -0.07776 -0.14299 0.17163 43 1PY 0.16716 0.08498 -0.24108 0.06893 0.15994 44 1PZ 0.16473 0.17367 -0.19135 -0.20320 -0.03236 45 15 C 1S -0.05880 -0.03027 -0.00998 0.00999 -0.05059 46 1PX -0.01657 0.03029 0.01543 0.09795 -0.13536 47 1PY 0.09789 0.19682 0.16230 0.05955 0.18723 48 1PZ -0.00801 -0.02586 0.07094 -0.06401 0.05748 49 16 H 1S -0.05195 -0.08760 -0.01653 -0.06723 -0.01791 50 17 H 1S -0.06233 -0.08230 -0.10515 0.01898 -0.14991 51 18 H 1S -0.00812 0.05839 0.06421 0.06900 -0.03059 52 19 C 1S 0.13473 0.00801 -0.03871 0.03443 0.04202 53 1PX -0.01241 0.02912 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1.10606 53 1PX 0.00000 0.00000 1.11403 54 1PY 0.00000 0.00000 0.00000 0.84218 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.11480 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.84555 57 21 H 1S 0.00000 0.84794 58 22 H 1S 0.00000 0.00000 0.84530 Gross orbital populations: 1 1 1 C 1S 1.12456 2 1PX 1.01354 3 1PY 0.98799 4 1PZ 1.00926 5 2 C 1S 1.11626 6 1PX 1.00784 7 1PY 1.00359 8 1PZ 1.08434 9 3 C 1S 1.11444 10 1PX 0.97431 11 1PY 1.00972 12 1PZ 1.11276 13 4 C 1S 1.12434 14 1PX 1.03195 15 1PY 0.97944 16 1PZ 0.98147 17 5 H 1S 0.81307 18 6 H 1S 0.81492 19 7 H 1S 0.82712 20 8 H 1S 0.82897 21 9 C 1S 1.09730 22 1PX 0.76679 23 1PY 0.83362 24 1PZ 0.68579 25 10 C 1S 1.09512 26 1PX 0.70341 27 1PY 0.78699 28 1PZ 0.79336 29 11 O 1S 1.85113 30 1PX 1.75692 31 1PY 1.32359 32 1PZ 1.56866 33 12 O 1S 1.85044 34 1PX 1.60392 35 1PY 1.73629 36 1PZ 1.30155 37 13 O 1S 1.84952 38 1PX 1.36865 39 1PY 1.46954 40 1PZ 1.73544 41 14 O 1S 1.84918 42 1PX 1.68317 43 1PY 1.36934 44 1PZ 1.52673 45 15 C 1S 1.10572 46 1PX 0.97394 47 1PY 0.98045 48 1PZ 1.11728 49 16 H 1S 0.84839 50 17 H 1S 0.84938 51 18 H 1S 0.84262 52 19 C 1S 1.10606 53 1PX 1.11403 54 1PY 0.84218 55 1PZ 1.11480 56 20 H 1S 0.84555 57 21 H 1S 0.84794 58 22 H 1S 0.84530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135352 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212028 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.211232 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.117207 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.813066 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814919 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.827116 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828971 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.383512 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.378888 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.500299 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.492191 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.423157 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.428425 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.177383 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848394 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.849379 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842620 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 C 4.177068 0.000000 0.000000 0.000000 20 H 0.000000 0.845553 0.000000 0.000000 21 H 0.000000 0.000000 0.847935 0.000000 22 H 0.000000 0.000000 0.000000 0.845304 Mulliken charges: 1 1 C -0.135352 2 C -0.212028 3 C -0.211232 4 C -0.117207 5 H 0.186934 6 H 0.185081 7 H 0.172884 8 H 0.171029 9 C 0.616488 10 C 0.621112 11 O -0.500299 12 O -0.492191 13 O -0.423157 14 O -0.428425 15 C -0.177383 16 H 0.151606 17 H 0.150621 18 H 0.157380 19 C -0.177068 20 H 0.154447 21 H 0.152065 22 H 0.154696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035677 2 C -0.025094 3 C -0.026151 4 C 0.055677 9 C 0.616488 10 C 0.621112 11 O -0.500299 12 O -0.492191 13 O -0.423157 14 O -0.428425 15 C 0.282225 19 C 0.284139 APT charges: 1 1 C -0.135352 2 C -0.212028 3 C -0.211232 4 C -0.117207 5 H 0.186934 6 H 0.185081 7 H 0.172884 8 H 0.171029 9 C 0.616488 10 C 0.621112 11 O -0.500299 12 O -0.492191 13 O -0.423157 14 O -0.428425 15 C -0.177383 16 H 0.151606 17 H 0.150621 18 H 0.157380 19 C -0.177068 20 H 0.154447 21 H 0.152065 22 H 0.154696 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035677 2 C -0.025094 3 C -0.026151 4 C 0.055677 9 C 0.616488 10 C 0.621112 11 O -0.500299 12 O -0.492191 13 O -0.423157 14 O -0.428425 15 C 0.282225 19 C 0.284139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7114 Y= 1.2109 Z= -1.3587 Tot= 1.9541 N-N= 4.280742083721D+02 E-N=-7.715446541583D+02 KE=-3.968065326630D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189912 -1.003221 2 O -1.181642 -0.981852 3 O -1.147152 -1.101821 4 O -1.126251 -0.924739 5 O -1.120893 -0.920827 6 O -0.982520 -0.923200 7 O -0.969013 -0.913128 8 O -0.889501 -0.873643 9 O -0.877311 -0.865188 10 O -0.777994 -0.706455 11 O -0.768085 -0.717203 12 O -0.692468 -0.641171 13 O -0.671383 -0.582260 14 O -0.650360 -0.597962 15 O -0.633528 -0.517951 16 O -0.618588 -0.494001 17 O -0.608448 -0.509369 18 O -0.596766 -0.528463 19 O -0.582187 -0.513498 20 O -0.544008 -0.494054 21 O -0.540813 -0.494503 22 O -0.530358 -0.466867 23 O -0.521146 -0.464044 24 O -0.508726 -0.447346 25 O -0.486444 -0.409355 26 O -0.479242 -0.411880 27 O -0.472317 -0.400080 28 O -0.456318 -0.430102 29 O -0.421365 -0.294424 30 O -0.419187 -0.295969 31 O -0.413768 -0.283769 32 O -0.403347 -0.268145 33 O -0.387377 -0.363835 34 V 0.010753 -0.286139 35 V 0.014110 -0.226193 36 V 0.022199 -0.212730 37 V 0.038307 -0.203998 38 V 0.048562 -0.201845 39 V 0.082691 -0.222639 40 V 0.091936 -0.218874 41 V 0.104883 -0.185253 42 V 0.111258 -0.183598 43 V 0.123626 -0.145340 44 V 0.127054 -0.128286 45 V 0.137416 -0.157615 46 V 0.161451 -0.127869 47 V 0.166276 -0.082052 48 V 0.178686 -0.244541 49 V 0.185502 -0.242239 50 V 0.189804 -0.249473 51 V 0.190768 -0.226381 52 V 0.191400 -0.227917 53 V 0.197590 -0.247873 54 V 0.198165 -0.232321 55 V 0.205538 -0.269072 56 V 0.209621 -0.248958 57 V 0.211151 -0.229387 58 V 0.212837 -0.269501 Total kinetic energy from orbitals=-3.968065326630D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.507 10.440 57.837 6.352 4.691 49.069 This type of calculation cannot be archived. We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 9 minutes 3.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 11:07:36 2017.