Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7272. 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 21-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IR C_redo2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall,phase=(11,12)) pm6 geom=c onnectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=11,102=12,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=11,102=12,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=11,102=12,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.71865 -1.13967 -0.45111 C -1.56551 -1.5553 0.12469 C -0.58461 -0.60636 0.64638 C -0.88543 0.81552 0.51374 C -2.13048 1.19733 -0.14345 C -3.01056 0.27149 -0.59296 H -3.45768 -1.84908 -0.82396 H -1.33685 -2.61443 0.2362 H -2.32796 2.26483 -0.24813 H -3.94755 0.55279 -1.06829 O 1.4594 1.18652 -0.55402 S 1.98394 -0.16858 -0.60376 O 3.25496 -0.65135 -0.16758 C 0.04276 1.76582 0.85099 H -0.06682 2.8053 0.56455 H 0.8672 1.59289 1.5331 C 0.63161 -1.04422 1.10579 H 1.24718 -0.46855 1.78921 H 0.88969 -2.09541 1.12573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718645 -1.139673 -0.451107 2 6 0 -1.565509 -1.555303 0.124685 3 6 0 -0.584607 -0.606358 0.646383 4 6 0 -0.885429 0.815517 0.513743 5 6 0 -2.130481 1.197333 -0.143454 6 6 0 -3.010560 0.271488 -0.592959 7 1 0 -3.457683 -1.849079 -0.823960 8 1 0 -1.336850 -2.614433 0.236196 9 1 0 -2.327957 2.264826 -0.248126 10 1 0 -3.947554 0.552794 -1.068286 11 8 0 1.459401 1.186518 -0.554015 12 16 0 1.983940 -0.168584 -0.603757 13 8 0 3.254960 -0.651347 -0.167575 14 6 0 0.042762 1.765822 0.850993 15 1 0 -0.066815 2.805303 0.564550 16 1 0 0.867200 1.592889 1.533097 17 6 0 0.631611 -1.044221 1.105787 18 1 0 1.247184 -0.468551 1.789205 19 1 0 0.889694 -2.095412 1.125733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458257 1.461107 0.000000 4 C 2.848576 2.496931 1.459389 0.000000 5 C 2.429441 2.822782 2.503372 1.458714 0.000000 6 C 1.448003 2.437283 2.862137 2.457018 1.354172 7 H 1.090162 2.136950 3.458443 3.937767 3.391929 8 H 2.134633 1.089255 2.183229 3.470644 3.911974 9 H 3.432849 3.913272 3.476077 2.182161 1.090639 10 H 2.180727 3.397262 3.948814 3.456653 2.138340 11 O 4.783077 4.138635 2.972092 2.603071 3.613299 12 S 4.804230 3.879717 2.889971 3.232729 4.359595 13 O 6.000234 4.913194 3.925153 4.445077 5.693959 14 C 4.214586 3.760842 2.462254 1.370531 2.456642 15 H 4.860720 4.631895 3.451700 2.152199 2.710268 16 H 4.925672 4.220523 2.780412 2.171428 3.457366 17 C 3.695571 2.459899 1.371846 2.471953 3.770188 18 H 4.604042 3.444256 2.163444 2.797083 4.233079 19 H 4.052156 2.705889 2.149563 3.463972 4.644832 6 7 8 9 10 6 C 0.000000 7 H 2.179469 0.000000 8 H 3.437636 2.491512 0.000000 9 H 2.135007 4.304890 5.002402 0.000000 10 H 1.087670 2.463466 4.306829 2.495358 0.000000 11 O 4.562822 5.784932 4.784421 3.949734 5.468203 12 S 5.013862 5.699457 4.208960 4.963911 5.993229 13 O 6.347387 6.850181 5.010135 6.299168 7.357815 14 C 3.693346 5.303404 4.633351 2.660334 4.591045 15 H 4.052861 5.923615 5.576230 2.462787 4.774943 16 H 4.615543 6.008950 4.923550 3.719312 5.570534 17 C 4.228739 4.592825 2.663943 4.641327 5.314678 18 H 4.934648 5.556101 3.700524 4.940010 6.016120 19 H 4.875254 4.770919 2.453193 5.590388 5.935123 11 12 13 14 15 11 O 0.000000 12 S 1.453932 0.000000 13 O 2.598291 1.427868 0.000000 14 C 2.077620 3.102643 4.147096 0.000000 15 H 2.490178 3.796649 4.849601 1.083779 0.000000 16 H 2.207233 2.985974 3.691921 1.083914 1.811192 17 C 2.901099 2.349058 2.942407 2.882361 3.949629 18 H 2.876625 2.521717 2.809549 2.706159 3.734233 19 H 3.730574 2.810903 3.058178 3.962563 5.024624 16 17 18 19 16 H 0.000000 17 C 2.681873 0.000000 18 H 2.111756 1.085074 0.000000 19 H 3.710797 1.082593 1.792950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112715 0.6908536 0.5919397 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.137494502539 -2.153669851044 -0.852468686628 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.958383268568 -2.939096723655 0.235620502879 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.104747125368 -1.145850558484 1.221486846953 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 -1.673218320115 1.541103786713 0.970833572687 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.026025621316 2.262631459866 -0.271088772667 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.689133906620 0.513037968365 -1.120530118030 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -6.534073924334 -3.494252908070 -1.557058744452 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.526280380748 -4.940562362779 0.446345753683 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.399201179134 4.279900878639 -0.468890186448 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -7.459795954777 1.044629267902 -2.018767971596 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 O11 Shell 11 SP 6 bf 29 - 32 2.757868208059 2.242194071739 -1.046936623511 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 S12 Shell 12 SPD 6 bf 33 - 41 3.749103264077 -0.318577590386 -1.140935380813 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O13 Shell 13 SP 6 bf 42 - 45 6.150982973497 -1.230867447477 -0.316670856718 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 C14 Shell 14 SP 6 bf 46 - 49 0.080808468894 3.336919979424 1.608143711003 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 H15 Shell 15 S 6 bf 50 - 50 -0.126262051569 5.301254389762 1.066844888321 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 H16 Shell 16 S 6 bf 51 - 51 1.638770502438 3.010123970086 2.897133465149 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 1.193571812518 -1.973291712208 2.089634591305 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.356836197317 -0.885433069290 3.381107445590 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.681278002072 -3.959754815562 2.127327068752 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 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3147097290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778065201E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99244 1 1 C 1S 0.00815 0.29042 -0.16788 0.37551 -0.14891 2 1PX 0.00532 0.08267 -0.03732 0.01594 -0.09563 3 1PY 0.00230 0.06405 -0.03370 0.06207 0.10133 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04710 5 2 C 1S 0.02044 0.31355 -0.15228 0.15300 -0.36896 6 1PX 0.01011 -0.00935 0.02580 -0.16206 -0.04616 7 1PY 0.00878 0.11234 -0.04610 0.01499 -0.01341 8 1PZ 0.00328 -0.00477 0.01082 -0.07969 -0.02224 9 3 C 1S 0.06749 0.38694 -0.10599 -0.27093 -0.31981 10 1PX 0.02935 -0.04239 0.05034 -0.15110 -0.04396 11 1PY 0.00787 0.04434 0.00588 -0.07191 0.19086 12 1PZ -0.00165 -0.03436 0.01765 -0.06425 -0.00617 13 4 C 1S 0.04703 0.38665 -0.09378 -0.29621 0.27745 14 1PX 0.02075 -0.01403 0.05370 -0.17128 -0.05060 15 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20612 16 1PZ 0.00198 -0.02346 0.01597 -0.07352 -0.03553 17 5 C 1S 0.01234 0.31334 -0.14635 0.12575 0.39193 18 1PX 0.00714 0.03505 0.00818 -0.14047 0.02508 19 1PY -0.00487 -0.10196 0.05334 -0.09072 0.00508 20 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01299 21 6 C 1S 0.00692 0.28450 -0.16337 0.35598 0.19453 22 1PX 0.00475 0.10053 -0.04687 0.03778 0.05232 23 1PY -0.00079 -0.01982 0.01452 -0.06050 0.13277 24 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02718 25 7 H 1S 0.00148 0.08377 -0.05253 0.14490 -0.06085 26 8 H 1S 0.00777 0.09560 -0.04689 0.04019 -0.16973 27 9 H 1S 0.00348 0.09744 -0.04401 0.02715 0.18068 28 10 H 1S 0.00115 0.08087 -0.05036 0.13529 0.07827 29 11 O 1S 0.40300 0.17224 0.59208 0.15133 0.03338 30 1PX 0.10520 -0.01916 0.04833 0.06493 -0.01664 31 1PY -0.21447 -0.04576 -0.17579 -0.05216 0.01445 32 1PZ 0.01634 0.01603 -0.00722 -0.04664 0.01549 33 12 S 1S 0.62414 -0.03482 0.04121 0.03670 -0.00783 34 1PX 0.15324 -0.15556 -0.28714 0.00748 0.03909 35 1PY 0.12468 0.09538 0.32015 0.08974 0.01915 36 1PZ 0.11729 -0.01003 -0.05770 -0.04703 -0.01499 37 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 38 1D+1 0.02966 -0.01633 -0.02716 0.00320 0.00484 39 1D-1 -0.01115 0.00664 0.01361 0.00006 0.00207 40 1D+2 0.00545 -0.02478 -0.07263 -0.01774 0.00298 41 1D-2 -0.07479 0.00617 -0.00817 -0.01074 -0.00621 42 13 O 1S 0.47653 -0.24402 -0.49701 -0.03438 0.04953 43 1PX -0.23622 0.07412 0.13657 0.01028 -0.00386 44 1PY 0.11711 -0.02569 -0.02516 0.01212 0.00986 45 1PZ -0.06830 0.03242 0.05103 -0.00947 -0.00913 46 14 C 1S 0.03902 0.20250 0.00422 -0.35196 0.29783 47 1PX 0.00704 -0.05692 0.03668 0.04905 -0.08986 48 1PY -0.02376 -0.08028 0.00042 0.08844 -0.01653 49 1PZ -0.00396 -0.02787 -0.00590 0.00473 -0.03659 50 15 H 1S 0.00919 0.06775 0.00091 -0.12345 0.14049 51 16 H 1S 0.03050 0.07830 0.01718 -0.15475 0.09022 52 17 C 1S 0.09248 0.17711 -0.02935 -0.29953 -0.30794 53 1PX 0.01508 -0.09345 0.01913 0.07319 0.10421 54 1PY 0.02790 0.04497 0.00930 -0.06394 0.01430 55 1PZ -0.02721 -0.03525 0.00458 0.01837 0.03989 56 18 H 1S 0.05520 0.06382 -0.00560 -0.13607 -0.09488 57 19 H 1S 0.03373 0.05443 -0.01882 -0.10069 -0.13833 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 1 1 C 1S 0.30815 0.26576 0.10559 0.14542 -0.19174 2 1PX 0.08559 -0.18384 -0.14762 -0.00135 0.05209 3 1PY -0.16064 0.08740 0.17028 -0.11661 0.12763 4 1PZ 0.04255 -0.09418 -0.07208 -0.00368 0.02522 5 2 C 1S 0.26834 -0.20910 -0.29715 -0.04868 0.12728 6 1PX -0.17805 -0.11897 -0.02563 -0.16423 0.19337 7 1PY -0.03352 -0.05229 0.20079 -0.04617 0.03843 8 1PZ -0.08746 -0.06515 -0.00814 -0.09061 0.09388 9 3 C 1S -0.15306 -0.16657 0.20029 -0.16260 0.13014 10 1PX -0.14890 0.23832 -0.02317 0.05169 -0.10684 11 1PY 0.04239 -0.03090 0.31806 0.09739 -0.10793 12 1PZ -0.06096 0.10572 0.00149 0.00068 -0.07646 13 4 C 1S 0.10520 -0.20154 0.22711 0.13990 -0.15581 14 1PX 0.14442 0.18321 0.10340 -0.08942 0.12489 15 1PY 0.13548 0.11253 -0.28261 0.08292 -0.06001 16 1PZ 0.06293 0.08343 0.06120 -0.03757 0.06834 17 5 C 1S -0.29639 -0.17199 -0.28256 0.08110 -0.10916 18 1PX 0.14322 -0.15734 0.06829 0.15536 -0.19426 19 1PY 0.05005 -0.02313 -0.18796 0.05888 -0.06538 20 1PZ 0.07048 -0.08485 0.03767 0.08281 -0.10093 21 6 C 1S -0.25340 0.30966 0.09792 -0.16778 0.18872 22 1PX -0.03507 -0.12679 -0.06211 0.05788 -0.07496 23 1PY -0.20857 -0.13699 -0.22855 -0.06905 0.10493 24 1PZ -0.01926 -0.06664 -0.03096 0.02954 -0.03904 25 7 H 1S 0.15552 0.17756 0.05644 0.11269 -0.16630 26 8 H 1S 0.11189 -0.08052 -0.25494 -0.02147 0.06551 27 9 H 1S -0.12272 -0.06709 -0.24895 0.04955 -0.06185 28 10 H 1S -0.12190 0.19838 0.04968 -0.12428 0.15277 29 11 O 1S 0.05049 -0.04618 -0.03664 -0.41143 -0.30349 30 1PX -0.03123 -0.04678 0.00921 0.08622 0.05598 31 1PY 0.03598 0.02006 -0.03586 -0.24657 -0.16212 32 1PZ 0.03221 0.06665 -0.02039 -0.03958 0.01663 33 12 S 1S -0.03710 0.01419 0.00790 0.41390 0.31701 34 1PX 0.04397 -0.04526 0.00499 -0.07478 -0.00702 35 1PY 0.01866 -0.04691 0.01637 -0.03753 -0.00533 36 1PZ -0.01789 0.06678 -0.02189 0.00018 -0.04348 37 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 38 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 39 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 40 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 41 1D-2 -0.00601 0.00887 -0.00420 0.00765 0.00220 42 13 O 1S 0.06761 -0.04544 0.00985 -0.41211 -0.29645 43 1PX 0.00663 -0.01564 0.00522 -0.19167 -0.15649 44 1PY 0.00847 -0.01254 0.00731 0.05161 0.06852 45 1PZ -0.00957 0.02528 -0.01154 -0.04635 -0.07750 46 14 C 1S 0.37823 0.26301 -0.15398 -0.11645 0.20960 47 1PX -0.01656 0.09877 -0.03091 -0.14313 0.11430 48 1PY 0.00056 0.04045 -0.18317 -0.06418 0.09307 49 1PZ -0.00078 0.05377 0.00329 -0.01973 0.09783 50 15 H 1S 0.17366 0.12867 -0.17567 -0.08343 0.13065 51 16 H 1S 0.16103 0.18874 -0.07484 -0.11667 0.17105 52 17 C 1S -0.32729 0.32717 -0.16772 0.10095 -0.24094 53 1PX 0.03948 0.09166 -0.07835 0.16433 -0.11442 54 1PY 0.00042 0.01058 0.15467 0.00907 0.03071 55 1PZ 0.01143 0.05288 -0.03181 0.01547 -0.11701 56 18 H 1S -0.12881 0.21034 -0.07593 0.10791 -0.17717 57 19 H 1S -0.14469 0.15787 -0.17707 0.06745 -0.15042 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 1 1 C 1S -0.03270 -0.03113 -0.18268 -0.00427 -0.02843 2 1PX 0.27513 0.12698 0.10995 0.00959 -0.16913 3 1PY 0.18983 -0.27659 0.12774 -0.00344 -0.10031 4 1PZ 0.14156 0.06506 0.05645 0.09734 -0.02896 5 2 C 1S -0.00751 0.07970 0.17719 0.00425 0.00148 6 1PX -0.12529 -0.20475 0.06596 -0.09702 0.06570 7 1PY 0.25008 -0.18302 -0.20866 -0.02377 -0.07549 8 1PZ -0.05741 -0.09876 0.03373 0.08257 0.11042 9 3 C 1S -0.10299 -0.02735 -0.21073 -0.00370 0.03515 10 1PX -0.15025 0.07586 -0.14925 -0.06065 -0.17254 11 1PY 0.07302 0.27015 0.03600 0.01858 0.08690 12 1PZ -0.06407 0.05653 -0.06074 0.23567 0.05451 13 4 C 1S -0.09592 -0.01551 0.21244 0.01718 0.06749 14 1PX -0.11848 0.18833 0.11580 -0.07685 -0.14040 15 1PY -0.14140 -0.20249 0.13188 0.00398 -0.14860 16 1PZ -0.05575 0.10835 0.04902 0.23940 0.02312 17 5 C 1S -0.00206 0.07564 -0.17456 -0.00559 0.01404 18 1PX -0.00477 -0.25132 0.03364 -0.08451 0.05743 19 1PY -0.27970 0.06208 -0.22374 -0.04685 0.00836 20 1PZ -0.00071 -0.12404 0.01628 0.08627 0.08614 21 6 C 1S -0.04182 -0.02305 0.19246 0.01159 -0.01727 22 1PX 0.32492 0.00223 -0.13981 0.00300 -0.14046 23 1PY -0.04229 0.31659 0.03663 0.02911 0.02775 24 1PZ 0.16629 0.00450 -0.07113 0.09384 -0.02218 25 7 H 1S -0.25362 0.03098 -0.21560 -0.02956 0.12427 26 8 H 1S -0.17875 0.11331 0.24418 0.01022 0.07232 27 9 H 1S -0.17839 0.10808 -0.25044 -0.03103 0.00012 28 10 H 1S -0.25656 0.03840 0.20746 -0.01930 0.09043 29 11 O 1S 0.01704 -0.02839 0.01985 -0.12512 0.22130 30 1PX -0.02629 -0.04996 -0.03851 0.42058 0.07963 31 1PY 0.04988 -0.03383 -0.02349 -0.08978 0.47024 32 1PZ 0.11508 0.14720 -0.01701 -0.27907 0.06456 33 12 S 1S -0.00362 -0.03346 -0.02013 -0.07737 -0.01231 34 1PX -0.01563 -0.05017 -0.02914 0.20614 0.31400 35 1PY -0.03576 0.00323 -0.01830 0.30807 -0.12389 36 1PZ 0.10652 0.12518 0.02460 -0.27363 0.02483 37 1D 0 0.01297 0.00984 0.00221 -0.01955 0.00901 38 1D+1 -0.00109 -0.00386 0.00299 -0.01030 0.02040 39 1D-1 0.00620 0.01343 -0.00594 -0.00225 -0.00239 40 1D+2 0.00130 0.00340 -0.00630 -0.03313 0.04815 41 1D-2 0.00734 -0.00049 -0.00742 0.03787 0.02841 42 13 O 1S -0.03599 0.03203 0.02085 0.06363 -0.31545 43 1PX -0.04658 0.01049 0.00251 0.27857 -0.38454 44 1PY -0.00606 -0.00706 -0.03693 0.20125 0.17810 45 1PZ 0.05934 0.09074 0.04090 -0.17374 -0.19002 46 14 C 1S 0.05904 -0.05715 -0.02330 0.05252 -0.03550 47 1PX 0.23427 0.18036 -0.20856 -0.08216 0.13009 48 1PY 0.11901 -0.26776 -0.27721 0.01643 0.03436 49 1PZ 0.09852 0.13155 -0.07999 0.24766 0.06110 50 15 H 1S 0.06890 -0.22918 -0.17241 -0.00514 -0.01023 51 16 H 1S 0.18785 0.15699 -0.12322 0.08725 0.08505 52 17 C 1S 0.07089 -0.06154 0.02578 0.06329 -0.01152 53 1PX 0.25879 0.06938 0.28164 -0.06735 0.09029 54 1PY -0.00762 0.30595 -0.17536 0.00304 -0.04048 55 1PZ 0.12400 0.06828 0.11836 0.26252 0.15584 56 18 H 1S 0.18726 0.13681 0.10474 0.11336 0.08601 57 19 H 1S 0.07758 -0.20236 0.17716 0.01968 0.04170 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 1 1 C 1S -0.02331 0.02695 0.03763 -0.05881 0.00801 2 1PX -0.20292 0.22864 0.12246 0.10161 -0.11274 3 1PY 0.01518 0.07474 0.17684 -0.02854 0.30332 4 1PZ -0.07564 0.13371 0.05221 0.03697 0.10509 5 2 C 1S 0.02208 0.06662 0.00117 0.05272 0.06196 6 1PX 0.19066 -0.11515 -0.05727 -0.08159 0.08319 7 1PY -0.00736 0.43537 -0.00571 -0.11334 -0.10032 8 1PZ 0.12512 -0.02585 -0.03861 -0.04609 0.21006 9 3 C 1S 0.02190 0.05036 -0.03270 0.02935 -0.03621 10 1PX -0.19947 -0.19944 0.21618 0.09596 -0.00942 11 1PY -0.03161 -0.01132 -0.16550 0.11224 -0.15909 12 1PZ -0.06474 -0.05142 0.09517 0.05433 0.16813 13 4 C 1S 0.02505 -0.03890 -0.03186 -0.00671 -0.05852 14 1PX -0.20671 0.13899 0.14169 -0.08175 -0.13451 15 1PY -0.06151 0.03761 0.26099 -0.05180 0.17105 16 1PZ -0.04431 0.09127 0.04452 -0.11531 0.11266 17 5 C 1S 0.02201 -0.06571 -0.00337 -0.07176 0.04171 18 1PX 0.15979 -0.05988 -0.04453 0.07655 0.06096 19 1PY 0.09072 0.44763 -0.00644 -0.10643 0.13168 20 1PZ 0.11881 -0.02132 -0.03985 -0.00670 0.19122 21 6 C 1S -0.02296 -0.03169 0.03746 0.05232 0.02149 22 1PX -0.17134 -0.28854 0.16329 -0.09457 -0.01679 23 1PY -0.10718 -0.03477 -0.10612 0.05676 -0.30626 24 1PZ -0.05839 -0.13634 0.06927 -0.07943 0.14961 25 7 H 1S 0.10234 -0.16877 -0.14373 -0.08177 -0.11741 26 8 H 1S 0.05575 -0.28769 -0.01039 0.08340 0.13060 27 9 H 1S 0.04871 0.29748 -0.00164 -0.11612 0.09893 28 10 H 1S 0.09389 0.19809 -0.12681 0.12680 -0.08606 29 11 O 1S -0.16467 0.02515 0.01463 -0.00376 0.05781 30 1PX 0.19830 0.01106 0.20883 0.02429 -0.17641 31 1PY -0.20205 0.03695 0.17314 0.03490 -0.02627 32 1PZ 0.33160 -0.03087 0.28038 -0.05409 -0.05889 33 12 S 1S -0.08459 -0.01278 -0.09968 -0.00941 0.04065 34 1PX -0.06170 0.02731 0.21435 0.00943 -0.10211 35 1PY 0.22079 -0.00733 0.14113 0.03327 -0.15832 36 1PZ 0.34467 0.01218 0.26334 0.04899 -0.03999 37 1D 0 0.02518 0.00338 0.01995 0.01325 -0.00744 38 1D+1 0.00739 0.00589 0.02287 0.00838 -0.00145 39 1D-1 0.03560 -0.00643 0.02980 -0.00829 -0.01527 40 1D+2 -0.04122 0.00034 0.02529 0.00632 -0.00607 41 1D-2 0.03919 0.00125 0.06339 0.01590 -0.05733 42 13 O 1S 0.08906 -0.02427 -0.14031 -0.00538 0.01101 43 1PX 0.13395 -0.03737 -0.13287 -0.00422 -0.10333 44 1PY 0.13582 0.01141 0.36541 0.06511 -0.26203 45 1PZ 0.40533 0.00886 0.15479 0.07313 -0.04538 46 14 C 1S -0.02896 -0.02076 -0.01276 -0.02967 -0.03302 47 1PX 0.12095 -0.11886 -0.16005 -0.17494 0.02602 48 1PY 0.07119 -0.04017 -0.19330 0.42926 -0.11919 49 1PZ 0.10511 -0.05702 -0.09975 -0.26523 0.13861 50 15 H 1S 0.00428 -0.01016 -0.11658 0.35519 -0.13452 51 16 H 1S 0.11010 -0.09510 -0.11403 -0.27054 0.09135 52 17 C 1S -0.04929 0.01753 0.00552 0.03640 -0.03573 53 1PX 0.14354 0.15047 -0.23127 0.02175 -0.04187 54 1PY 0.00281 0.00558 0.08242 0.42867 0.35499 55 1PZ 0.06614 0.12162 -0.08427 0.12036 0.14596 56 18 H 1S 0.08135 0.12166 -0.09431 0.22141 0.17232 57 19 H 1S -0.00238 0.02403 -0.09945 -0.26707 -0.26890 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 1 1 C 1S 0.00769 0.02965 0.00486 0.01692 -0.00621 2 1PX -0.10787 -0.27341 0.09001 -0.02543 0.01671 3 1PY -0.15888 -0.04005 0.02187 0.30215 -0.04340 4 1PZ 0.29499 -0.12314 -0.25723 0.06161 0.02578 5 2 C 1S -0.04254 0.00915 0.00405 -0.02364 0.00198 6 1PX -0.21460 0.27125 0.14788 -0.06144 -0.02132 7 1PY 0.06243 0.09370 -0.01148 -0.31831 0.04189 8 1PZ 0.22206 0.18785 -0.20588 0.01905 -0.00896 9 3 C 1S 0.03789 0.05386 0.01220 0.00549 -0.01499 10 1PX -0.07127 -0.27058 0.02496 0.03321 0.02916 11 1PY 0.00984 -0.07303 0.01609 0.36166 -0.06482 12 1PZ 0.21221 -0.05707 -0.09278 0.02028 -0.01197 13 4 C 1S 0.01851 -0.06403 0.00565 0.01659 -0.00820 14 1PX -0.05926 0.29424 0.00131 0.14405 -0.08590 15 1PY 0.00133 0.02060 0.00604 -0.33077 0.04513 16 1PZ 0.28381 0.05597 0.14450 0.07577 -0.03823 17 5 C 1S -0.03160 -0.00258 -0.00446 -0.01520 0.01768 18 1PX -0.24009 -0.26188 -0.01335 -0.13263 0.06611 19 1PY -0.11454 -0.01800 0.01555 0.26986 -0.04044 20 1PZ 0.21772 -0.21428 -0.10051 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633174 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089205 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852237 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852398 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543428 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821419 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823307 Mulliken charges: 1 1 C -0.055107 2 C -0.259788 3 C 0.204492 4 C -0.142510 5 C -0.069792 6 C -0.221130 7 H 0.141274 8 H 0.160587 9 H 0.143325 10 H 0.154486 11 O -0.638815 12 S 1.198146 13 O -0.633174 14 C -0.089205 15 H 0.147763 16 H 0.147602 17 C -0.543428 18 H 0.178581 19 H 0.176693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099201 3 C 0.204492 4 C -0.142510 5 C 0.073533 6 C -0.066643 11 O -0.638815 12 S 1.198146 13 O -0.633174 14 C 0.206160 17 C -0.188154 APT charges: 1 1 C -0.055107 2 C -0.259788 3 C 0.204492 4 C -0.142510 5 C -0.069792 6 C -0.221130 7 H 0.141274 8 H 0.160587 9 H 0.143325 10 H 0.154486 11 O -0.638815 12 S 1.198146 13 O -0.633174 14 C -0.089205 15 H 0.147763 16 H 0.147602 17 C -0.543428 18 H 0.178581 19 H 0.176693 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099201 3 C 0.204492 4 C -0.142510 5 C 0.073533 6 C -0.066643 11 O -0.638815 12 S 1.198146 13 O -0.633174 14 C 0.206160 17 C -0.188154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8207 Y= 0.5582 Z= -0.3801 Tot= 2.9005 N-N= 3.373147097290D+02 E-N=-6.031462193498D+02 KE=-3.430468520074D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168736 -0.903631 2 O -1.101676 -1.079848 3 O -1.080564 -0.893061 4 O -1.018452 -1.014052 5 O -0.992435 -1.003333 6 O -0.905684 -0.908851 7 O -0.848907 -0.859792 8 O -0.775897 -0.777238 9 O -0.747671 -0.660455 10 O -0.716777 -0.679365 11 O -0.636860 -0.621375 12 O -0.613535 -0.578998 13 O -0.593759 -0.609629 14 O -0.561401 -0.453676 15 O -0.544894 -0.420824 16 O -0.540172 -0.425685 17 O -0.531521 -0.525533 18 O -0.518627 -0.427111 19 O -0.513117 -0.530804 20 O -0.496815 -0.469514 21 O -0.481661 -0.445771 22 O -0.457806 -0.442644 23 O -0.443663 -0.332499 24 O -0.436216 -0.436622 25 O -0.427613 -0.277547 26 O -0.401416 -0.384037 27 O -0.380396 -0.366196 28 O -0.343877 -0.288708 29 O -0.312838 -0.335544 30 V -0.038828 -0.289055 31 V -0.013116 -0.177993 32 V 0.022820 -0.163617 33 V 0.030636 -0.238924 34 V 0.040731 -0.195665 35 V 0.088662 -0.205901 36 V 0.100920 -0.068848 37 V 0.138640 -0.214491 38 V 0.140111 -0.210252 39 V 0.156061 -0.225797 40 V 0.165487 -0.197081 41 V 0.179583 -0.216202 42 V 0.185503 -0.207827 43 V 0.189861 -0.214367 44 V 0.203147 -0.217397 45 V 0.205691 -0.239000 46 V 0.209842 -0.244556 47 V 0.210878 -0.255913 48 V 0.212359 -0.238419 49 V 0.219693 -0.221980 50 V 0.221226 -0.212581 51 V 0.222684 -0.224491 52 V 0.234451 -0.256052 53 V 0.279225 -0.063809 54 V 0.288627 -0.119638 55 V 0.294521 -0.095715 56 V 0.299865 -0.102750 57 V 0.331072 -0.035812 Total kinetic energy from orbitals=-3.430468520074D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.252 -14.940 106.600 18.817 -1.835 37.925 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000014 -0.000000955 -0.000000246 2 6 -0.000000204 -0.000000303 -0.000000126 3 6 0.000004232 -0.000002009 0.000001748 4 6 0.000000928 0.000002734 0.000003796 5 6 -0.000000696 0.000000099 -0.000001305 6 6 0.000000132 0.000001368 0.000000110 7 1 0.000000069 0.000000062 0.000000109 8 1 -0.000000151 -0.000000153 0.000000121 9 1 -0.000000057 -0.000000167 0.000000173 10 1 0.000000065 -0.000000044 0.000000139 11 8 0.000000465 -0.000001673 -0.000000396 12 16 0.000001614 0.000003914 -0.000004206 13 8 -0.000000248 -0.000000225 0.000001163 14 6 -0.000001441 -0.000002433 -0.000003100 15 1 0.000001023 0.000000222 -0.000000382 16 1 -0.000000957 -0.000000367 0.000001321 17 6 -0.000004362 0.000000664 0.000001073 18 1 -0.000000481 -0.000000555 0.000000289 19 1 0.000000055 -0.000000180 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004362 RMS 0.000001547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 11 12 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2693 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766540 -1.137332 -0.432169 2 6 0 -1.612123 -1.553256 0.144177 3 6 0 -0.632325 -0.603964 0.661540 4 6 0 -0.931695 0.813450 0.528669 5 6 0 -2.175220 1.198022 -0.124560 6 6 0 -3.057747 0.272072 -0.573721 7 1 0 -3.505053 -1.847727 -0.804338 8 1 0 -1.384153 -2.612414 0.255951 9 1 0 -2.372816 2.265464 -0.228869 10 1 0 -3.994848 0.555224 -1.047576 11 8 0 1.399427 1.190567 -0.523205 12 16 0 1.930269 -0.169363 -0.579456 13 8 0 3.206382 -0.647419 -0.148301 14 6 0 0.011588 1.761412 0.853689 15 1 0 -0.093735 2.799124 0.557664 16 1 0 0.818418 1.591923 1.558686 17 6 0 0.594647 -1.039082 1.109794 18 1 0 1.197597 -0.470454 1.810982 19 1 0 0.849722 -2.091196 1.130287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355671 0.000000 3 C 2.456736 1.459049 0.000000 4 C 2.845244 2.492411 1.454765 0.000000 5 C 2.428613 2.821139 2.499126 1.456350 0.000000 6 C 1.446119 2.436601 2.859368 2.455290 1.355723 7 H 1.090217 2.137656 3.456633 3.934583 3.392218 8 H 2.135502 1.089164 2.182571 3.466357 3.910242 9 H 3.431526 3.911577 3.472140 2.181522 1.090576 10 H 2.179958 3.397549 3.946056 3.454582 2.139204 11 O 4.773121 4.128365 2.958375 2.585109 3.596815 12 S 4.797778 3.871350 2.880249 3.222530 4.351058 13 O 5.999699 4.911627 3.923443 4.440283 5.689276 14 C 4.215939 3.758573 2.458974 1.376246 2.460997 15 H 4.859973 4.628140 3.447010 2.155439 2.713215 16 H 4.925877 4.219066 2.780548 2.174822 3.456926 17 C 3.699308 2.463053 1.376851 2.469677 3.768346 18 H 4.603350 3.441690 2.165100 2.797610 4.231551 19 H 4.053206 2.706008 2.151289 3.460110 4.641537 6 7 8 9 10 6 C 0.000000 7 H 2.178719 0.000000 8 H 3.436500 2.491420 0.000000 9 H 2.135805 4.304819 5.000619 0.000000 10 H 1.087599 2.464395 4.306837 2.495233 0.000000 11 O 4.551109 5.776175 4.776826 3.933428 5.456815 12 S 5.007515 5.692996 4.201404 4.956595 5.987585 13 O 6.345531 6.849415 5.009754 6.294349 7.356138 14 C 3.698169 5.304876 4.629874 2.666717 4.595784 15 H 4.056031 5.923290 5.571440 2.469339 4.778134 16 H 4.616689 6.008950 4.921878 3.719272 5.570895 17 C 4.230051 4.596232 2.668346 4.638737 5.315969 18 H 4.934178 5.554430 3.697505 4.939037 6.015385 19 H 4.874115 4.771386 2.454858 5.586819 5.934349 11 12 13 14 15 11 O 0.000000 12 S 1.460947 0.000000 13 O 2.604579 1.429300 0.000000 14 C 2.036615 3.076221 4.124702 0.000000 15 H 2.446481 3.768494 4.823672 1.084236 0.000000 16 H 2.198393 2.984962 3.691996 1.084768 1.814222 17 C 2.878488 2.322469 2.925297 2.871989 3.938343 18 H 2.871960 2.518265 2.811640 2.702639 3.732088 19 H 3.715667 2.790026 3.045181 3.952413 5.013306 16 17 18 19 16 H 0.000000 17 C 2.678389 0.000000 18 H 2.112068 1.085611 0.000000 19 H 3.708082 1.082786 1.791973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252697 0.6934958 0.5933490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6680169912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.089559 0.002003 0.034229 Rot= 1.000000 0.000041 -0.000020 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392348124183E-02 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159888 0.000279896 0.000022478 2 6 0.000266183 0.000150158 0.000259639 3 6 -0.000441688 0.000338527 -0.000525497 4 6 -0.000236400 -0.000748165 -0.000496368 5 6 0.000480421 -0.000001996 0.000209978 6 6 -0.000014968 -0.000251300 0.000087930 7 1 0.000005274 0.000003377 0.000008896 8 1 0.000003741 0.000008772 0.000010185 9 1 0.000025657 -0.000005832 0.000006122 10 1 0.000005934 0.000011822 0.000018470 11 8 -0.002287545 0.001037124 0.002074627 12 16 -0.001711974 -0.001068855 0.001851264 13 8 -0.000128619 0.000377889 0.000184377 14 6 0.002603166 -0.000549104 -0.001915142 15 1 0.000154763 -0.000074696 -0.000174274 16 1 -0.000187762 0.000057152 0.000054520 17 6 0.001694568 0.000532665 -0.001633792 18 1 -0.000117471 -0.000116949 0.000043377 19 1 0.000046608 0.000019515 -0.000086790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603166 RMS 0.000806532 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 = 0.000003626 at pt 43 Maximum DWI gradient std dev = 0.070973615 at pt 42 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.26917 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767125 -1.135909 -0.431768 2 6 0 -1.611068 -1.552130 0.145627 3 6 0 -0.633453 -0.602262 0.658384 4 6 0 -0.931372 0.809683 0.525472 5 6 0 -2.172550 1.197540 -0.123396 6 6 0 -3.057609 0.271086 -0.572919 7 1 0 -3.504567 -1.847683 -0.803592 8 1 0 -1.383705 -2.611333 0.257128 9 1 0 -2.370485 2.264827 -0.227778 10 1 0 -3.994427 0.556452 -1.045841 11 8 0 1.386528 1.195075 -0.510777 12 16 0 1.924846 -0.171650 -0.573950 13 8 0 3.205789 -0.645351 -0.147215 14 6 0 0.029018 1.755752 0.838020 15 1 0 -0.075725 2.792276 0.535840 16 1 0 0.814793 1.591261 1.568522 17 6 0 0.605540 -1.034554 1.096282 18 1 0 1.193218 -0.474445 1.817474 19 1 0 0.855540 -2.088059 1.119525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357606 0.000000 3 C 2.454743 1.456330 0.000000 4 C 2.841060 2.486851 1.449141 0.000000 5 C 2.427672 2.819276 2.493850 1.453267 0.000000 6 C 1.443586 2.435756 2.855762 2.453045 1.357835 7 H 1.090273 2.138623 3.454235 3.930564 3.392685 8 H 2.136657 1.089054 2.181799 3.461208 3.908271 9 H 3.429860 3.909642 3.467386 2.180797 1.090493 10 H 2.178863 3.397958 3.942480 3.451877 2.140358 11 O 4.763671 4.118687 2.945791 2.568073 3.580099 12 S 4.792139 3.863444 2.872102 3.213989 4.343539 13 O 5.999777 4.910205 3.923089 4.436862 5.685363 14 C 4.218113 3.756510 2.455884 1.383865 2.466339 15 H 4.859067 4.624219 3.442233 2.159378 2.715594 16 H 4.926332 4.217859 2.781603 2.178970 3.455695 17 C 3.704062 2.466775 1.383378 2.467617 3.766649 18 H 4.602275 3.438094 2.167153 2.798595 4.229764 19 H 4.054232 2.705522 2.153449 3.455845 4.637817 6 7 8 9 10 6 C 0.000000 7 H 2.177651 0.000000 8 H 3.435007 2.491253 0.000000 9 H 2.136882 4.304700 4.998580 0.000000 10 H 1.087528 2.465464 4.306792 2.494987 0.000000 11 O 4.539600 5.767749 4.769970 3.916580 5.445072 12 S 5.002086 5.686857 4.193955 4.950365 5.982525 13 O 6.344386 6.848745 5.009195 6.290506 7.354929 14 C 3.704355 5.307151 4.626516 2.674453 4.601670 15 H 4.059233 5.922858 5.566640 2.475326 4.780884 16 H 4.617805 6.009170 4.920868 3.718384 5.570846 17 C 4.231972 4.600400 2.673483 4.636353 5.317865 18 H 4.933490 5.552022 3.693441 4.938283 6.014398 19 H 4.872645 4.771445 2.455964 5.583017 5.933332 11 12 13 14 15 11 O 0.000000 12 S 1.470277 0.000000 13 O 2.613247 1.430843 0.000000 14 C 1.994102 3.050032 4.102177 0.000000 15 H 2.405128 3.744165 4.801269 1.084742 0.000000 16 H 2.192562 2.988354 3.696357 1.085419 1.817111 17 C 2.857241 2.296703 2.908446 2.860923 3.927192 18 H 2.871484 2.519102 2.817740 2.699716 3.731523 19 H 3.703891 2.771985 3.034750 3.941734 5.002561 16 17 18 19 16 H 0.000000 17 C 2.676135 0.000000 18 H 2.114786 1.085912 0.000000 19 H 3.706839 1.083012 1.790227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384278 0.6958849 0.5946038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9849662624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= 0.000205 -0.000078 -0.000121 Rot= 1.000000 0.000031 -0.000004 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464283135784E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.00D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318213 0.000585846 0.000061327 2 6 0.000512774 0.000377628 0.000574412 3 6 -0.000802481 0.000661482 -0.001170708 4 6 -0.000318462 -0.001527513 -0.001143214 5 6 0.001004341 -0.000076753 0.000498595 6 6 -0.000019124 -0.000513366 0.000222526 7 1 0.000016064 0.000003604 0.000015984 8 1 0.000011791 0.000025495 0.000026089 9 1 0.000060128 -0.000016136 0.000024217 10 1 0.000012197 0.000030960 0.000040099 11 8 -0.005687020 0.002444153 0.005280383 12 16 -0.004311939 -0.002399032 0.004555629 13 8 -0.000241758 0.000822081 0.000459687 14 6 0.006151939 -0.001624026 -0.004907863 15 1 0.000425599 -0.000160636 -0.000502368 16 1 -0.000297328 0.000064456 0.000183742 17 6 0.003886033 0.001428953 -0.004110667 18 1 -0.000218846 -0.000199558 0.000137766 19 1 0.000134305 0.000072362 -0.000245636 ------------------------------------------------------------------- Cartesian Forces: Max 0.006151939 RMS 0.001967262 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 = 0.000005261 at pt 68 Maximum DWI gradient std dev = 0.038626750 at pt 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 0.53828 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767899 -1.134329 -0.431523 2 6 0 -1.609882 -1.550958 0.147213 3 6 0 -0.635234 -0.600439 0.655096 4 6 0 -0.931700 0.805574 0.522229 5 6 0 -2.169895 1.197104 -0.121962 6 6 0 -3.057600 0.269774 -0.572215 7 1 0 -3.503944 -1.847726 -0.803154 8 1 0 -1.383199 -2.610254 0.258054 9 1 0 -2.368344 2.264153 -0.226793 10 1 0 -3.993917 0.557620 -1.044501 11 8 0 1.373413 1.200670 -0.498528 12 16 0 1.919847 -0.174288 -0.568787 13 8 0 3.205454 -0.643657 -0.146119 14 6 0 0.047031 1.750262 0.822443 15 1 0 -0.059755 2.786131 0.516517 16 1 0 0.809560 1.591763 1.579416 17 6 0 0.616666 -1.029967 1.083371 18 1 0 1.187455 -0.479233 1.825426 19 1 0 0.860380 -2.085119 1.110431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359970 0.000000 3 C 2.452354 1.453056 0.000000 4 C 2.836281 2.480688 1.443059 0.000000 5 C 2.426729 2.817430 2.488005 1.449622 0.000000 6 C 1.440564 2.434856 2.851565 2.450375 1.360400 7 H 1.090325 2.139799 3.451336 3.925950 3.393332 8 H 2.138052 1.088935 2.180928 3.455650 3.906312 9 H 3.428008 3.907712 3.462267 2.180007 1.090397 10 H 2.177511 3.398515 3.938336 3.448666 2.141746 11 O 4.754700 4.109561 2.934196 2.551783 3.563264 12 S 4.787012 3.855757 2.864949 3.206520 4.336630 13 O 6.000263 4.908839 3.923607 4.434299 5.681845 14 C 4.221033 3.754910 2.453423 1.393010 2.472377 15 H 4.858274 4.620565 3.437912 2.164007 2.717600 16 H 4.926831 4.216824 2.783442 2.183512 3.453635 17 C 3.709592 2.470898 1.391102 2.466076 3.765315 18 H 4.600847 3.433670 2.169460 2.799977 4.227792 19 H 4.055371 2.704683 2.156030 3.451614 4.634042 6 7 8 9 10 6 C 0.000000 7 H 2.176319 0.000000 8 H 3.433296 2.491019 0.000000 9 H 2.138210 4.304571 4.996542 0.000000 10 H 1.087474 2.466579 4.306730 2.494673 0.000000 11 O 4.528341 5.759699 4.763871 3.899433 5.433216 12 S 4.997217 5.680918 4.186610 4.944849 5.977842 13 O 6.343639 6.848175 5.008651 6.287216 7.353985 14 C 3.711556 5.310133 4.623655 2.683098 4.608377 15 H 4.062568 5.922550 5.562308 2.480836 4.783374 16 H 4.618669 6.009414 4.920481 3.716661 5.570259 17 C 4.234444 4.605120 2.679162 4.634441 5.320315 18 H 4.932564 5.549003 3.688654 4.937760 6.013166 19 H 4.871076 4.771319 2.456818 5.579336 5.932285 11 12 13 14 15 11 O 0.000000 12 S 1.481228 0.000000 13 O 2.623377 1.432390 0.000000 14 C 1.950976 3.024376 4.079779 0.000000 15 H 2.366004 3.723008 4.781644 1.085366 0.000000 16 H 2.188318 2.994403 3.703361 1.086085 1.819884 17 C 2.837396 2.271584 2.891834 2.849954 3.916820 18 H 2.873572 2.522230 2.826012 2.697626 3.732476 19 H 3.694369 2.755634 3.025905 3.931236 4.992841 16 17 18 19 16 H 0.000000 17 C 2.675209 0.000000 18 H 2.119517 1.086165 0.000000 19 H 3.707020 1.083270 1.788034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507617 0.6981035 0.5957327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2732844244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= 0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610314392776E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591315 0.001037982 0.000069455 2 6 0.000862697 0.000708515 0.001040123 3 6 -0.001424351 0.001082553 -0.002068667 4 6 -0.000578973 -0.002604061 -0.002013230 5 6 0.001679374 -0.000181562 0.000980543 6 6 -0.000062479 -0.000962079 0.000376530 7 1 0.000035632 0.000000470 0.000016123 8 1 0.000025047 0.000049209 0.000039408 9 1 0.000103023 -0.000032901 0.000044880 10 1 0.000024848 0.000056048 0.000055680 11 8 -0.010444704 0.004916911 0.009591164 12 16 -0.007480021 -0.004547774 0.007882465 13 8 -0.000234383 0.001238696 0.000861034 14 6 0.011129843 -0.003100938 -0.009032909 15 1 0.000732636 -0.000277689 -0.000868258 16 1 -0.000465617 0.000104485 0.000413819 17 6 0.006852068 0.002699501 -0.007307481 18 1 -0.000384773 -0.000323567 0.000332882 19 1 0.000221448 0.000136200 -0.000413561 ------------------------------------------------------------------- Cartesian Forces: Max 0.011129843 RMS 0.003551047 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 = 0.000005499 at pt 68 Maximum DWI gradient std dev = 0.016236777 at pt 11 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.80745 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768849 -1.132624 -0.431405 2 6 0 -1.608575 -1.549767 0.148915 3 6 0 -0.637516 -0.598654 0.651692 4 6 0 -0.932561 0.801310 0.518921 5 6 0 -2.167252 1.196736 -0.120296 6 6 0 -3.057700 0.268183 -0.571587 7 1 0 -3.503213 -1.847844 -0.802963 8 1 0 -1.382678 -2.609217 0.258759 9 1 0 -2.366368 2.263473 -0.225915 10 1 0 -3.993331 0.558745 -1.043510 11 8 0 1.360157 1.207181 -0.486423 12 16 0 1.915208 -0.177219 -0.563929 13 8 0 3.205315 -0.642248 -0.145007 14 6 0 0.065498 1.744923 0.806969 15 1 0 -0.045487 2.780626 0.499387 16 1 0 0.803011 1.593269 1.590710 17 6 0 0.627907 -1.025392 1.071067 18 1 0 1.180656 -0.484624 1.834230 19 1 0 0.864540 -2.082366 1.102530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362724 0.000000 3 C 2.449653 1.449259 0.000000 4 C 2.831109 2.474159 1.436865 0.000000 5 C 2.425824 2.815647 2.481830 1.445483 0.000000 6 C 1.437132 2.433933 2.846947 2.447376 1.363367 7 H 1.090360 2.141163 3.448001 3.920924 3.394155 8 H 2.139655 1.088820 2.179913 3.449925 3.904422 9 H 3.426032 3.905835 3.457007 2.179106 1.090290 10 H 2.175950 3.399230 3.933799 3.445045 2.143343 11 O 4.746200 4.100949 2.923534 2.536140 3.546375 12 S 4.782338 3.848257 2.858627 3.199980 4.330247 13 O 6.001094 4.907496 3.924791 4.432458 5.678640 14 C 4.224614 3.753735 2.451672 1.403388 2.479012 15 H 4.857633 4.617182 3.434128 2.169095 2.719302 16 H 4.927233 4.215826 2.785929 2.188182 3.450687 17 C 3.715760 2.475315 1.399742 2.465111 3.764321 18 H 4.599087 3.428502 2.171901 2.801670 4.225593 19 H 4.056659 2.703579 2.158895 3.447574 4.630289 6 7 8 9 10 6 C 0.000000 7 H 2.174762 0.000000 8 H 3.431414 2.490705 0.000000 9 H 2.139769 4.304455 4.994563 0.000000 10 H 1.087447 2.467742 4.306668 2.494307 0.000000 11 O 4.517349 5.752021 4.758501 3.882088 5.421314 12 S 4.992821 5.675158 4.179412 4.939952 5.973481 13 O 6.343203 6.847680 5.008161 6.284379 7.353244 14 C 3.719616 5.313713 4.621285 2.692529 4.615775 15 H 4.066052 5.922391 5.558452 2.485960 4.785682 16 H 4.619142 6.009534 4.920591 3.714062 5.569043 17 C 4.237376 4.610268 2.685293 4.632978 5.323229 18 H 4.931363 5.545430 3.683298 4.937370 6.011668 19 H 4.869468 4.771077 2.457541 5.575828 5.931262 11 12 13 14 15 11 O 0.000000 12 S 1.493536 0.000000 13 O 2.634684 1.433919 0.000000 14 C 1.907400 2.999236 4.057499 0.000000 15 H 2.328817 3.704566 4.764349 1.086096 0.000000 16 H 2.184940 3.002346 3.712320 1.086819 1.822293 17 C 2.818927 2.247166 2.875529 2.839137 3.907180 18 H 2.877474 2.526902 2.835748 2.696243 3.734581 19 H 3.686670 2.740544 3.018199 3.920965 4.984037 16 17 18 19 16 H 0.000000 17 C 2.675459 0.000000 18 H 2.125925 1.086453 0.000000 19 H 3.708423 1.083595 1.785523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623086 0.7001736 0.5967464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5377402896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= 0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000017 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.851755756355E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.68D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000995869 0.001632218 0.000043177 2 6 0.001322409 0.001101828 0.001652481 3 6 -0.002307254 0.001479773 -0.003213017 4 6 -0.001052431 -0.003862696 -0.003118461 5 6 0.002479012 -0.000269457 0.001654766 6 6 -0.000151239 -0.001612500 0.000546746 7 1 0.000063246 -0.000006396 0.000008788 8 1 0.000040225 0.000075430 0.000046797 9 1 0.000150421 -0.000052974 0.000063761 10 1 0.000044270 0.000086269 0.000062491 11 8 -0.016334435 0.008537464 0.014784061 12 16 -0.010978910 -0.007583654 0.011611367 13 8 -0.000105322 0.001617788 0.001370987 14 6 0.017350103 -0.004864995 -0.014062987 15 1 0.001037739 -0.000401148 -0.001223456 16 1 -0.000708121 0.000194409 0.000707209 17 6 0.010454252 0.004218419 -0.010953273 18 1 -0.000614828 -0.000493285 0.000601159 19 1 0.000306732 0.000203509 -0.000582597 ------------------------------------------------------------------- Cartesian Forces: Max 0.017350103 RMS 0.005485675 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 = 0.000003986 at pt 69 Maximum DWI gradient std dev = 0.008382250 at pt 15 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.07665 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.769944 -1.130842 -0.431371 2 6 0 -1.607178 -1.548585 0.150710 3 6 0 -0.640068 -0.597078 0.648191 4 6 0 -0.933752 0.797127 0.515526 5 6 0 -2.164636 1.196445 -0.118451 6 6 0 -3.057880 0.266391 -0.571001 7 1 0 -3.502398 -1.848020 -0.802949 8 1 0 -1.382182 -2.608253 0.259279 9 1 0 -2.364521 2.262812 -0.225141 10 1 0 -3.992679 0.559854 -1.042799 11 8 0 1.346807 1.214460 -0.474404 12 16 0 1.910827 -0.180401 -0.559301 13 8 0 3.205327 -0.641028 -0.143873 14 6 0 0.084271 1.739655 0.791546 15 1 0 -0.032609 2.775640 0.484121 16 1 0 0.795423 1.595635 1.601805 17 6 0 0.639138 -1.020861 1.059284 18 1 0 1.173175 -0.490437 1.843317 19 1 0 0.868313 -2.079776 1.095326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365779 0.000000 3 C 2.446779 1.445045 0.000000 4 C 2.825824 2.467581 1.430964 0.000000 5 C 2.424991 2.813964 2.475635 1.440992 0.000000 6 C 1.433410 2.433011 2.842151 2.444206 1.366633 7 H 1.090368 2.142658 3.444357 3.915753 3.395131 8 H 2.141406 1.088718 2.178717 3.444323 3.902645 9 H 3.424002 3.904046 3.451871 2.178053 1.090172 10 H 2.174254 3.400087 3.929114 3.441178 2.145089 11 O 4.738136 4.092825 2.913685 2.520929 3.529485 12 S 4.778004 3.840886 2.852845 3.194127 4.324287 13 O 6.002203 4.906184 3.926368 4.431148 5.675690 14 C 4.228691 3.752891 2.450620 1.414538 2.486113 15 H 4.857132 4.614038 3.430911 2.174294 2.720751 16 H 4.927405 4.214770 2.788907 2.192639 3.446822 17 C 3.722364 2.479907 1.408886 2.464699 3.763597 18 H 4.597011 3.422712 2.174294 2.803569 4.223162 19 H 4.058102 2.702317 2.161837 3.443861 4.626625 6 7 8 9 10 6 C 0.000000 7 H 2.173047 0.000000 8 H 3.429418 2.490300 0.000000 9 H 2.141509 4.304366 4.992687 0.000000 10 H 1.087457 2.468960 4.306623 2.493899 0.000000 11 O 4.506600 5.744695 4.753820 3.864600 5.409408 12 S 4.988769 5.669508 4.172343 4.935540 5.969350 13 O 6.342997 6.847246 5.007769 6.281886 7.352651 14 C 3.728292 5.317708 4.619317 2.702578 4.623665 15 H 4.069629 5.922348 5.555015 2.490754 4.787833 16 H 4.619082 6.009398 4.921078 3.710539 5.567108 17 C 4.240613 4.615672 2.691757 4.631871 5.326457 18 H 4.929864 5.541366 3.677522 4.937023 6.009895 19 H 4.867868 4.770773 2.458249 5.572514 5.930301 11 12 13 14 15 11 O 0.000000 12 S 1.506971 0.000000 13 O 2.646919 1.435440 0.000000 14 C 1.863453 2.974510 4.035301 0.000000 15 H 2.293217 3.688340 4.748918 1.086939 0.000000 16 H 2.181734 3.011446 3.722592 1.087657 1.824080 17 C 2.801724 2.223372 2.859578 2.828429 3.898138 18 H 2.882474 2.532356 2.846269 2.695412 3.737458 19 H 3.680353 2.726216 3.011187 3.910889 4.975972 16 17 18 19 16 H 0.000000 17 C 2.676716 0.000000 18 H 2.133711 1.086855 0.000000 19 H 3.710859 1.084029 1.782815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731678 0.7021316 0.5976627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7848329025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120186168984E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.31D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001482992 0.002270418 0.000005728 2 6 0.001827833 0.001481809 0.002334611 3 6 -0.003210953 0.001654557 -0.004483745 4 6 -0.001579445 -0.004977639 -0.004375535 5 6 0.003292752 -0.000305733 0.002436014 6 6 -0.000268729 -0.002358719 0.000734929 7 1 0.000094738 -0.000016678 -0.000003416 8 1 0.000051720 0.000097557 0.000047970 9 1 0.000196173 -0.000071519 0.000078990 10 1 0.000068859 0.000119281 0.000061227 11 8 -0.022630754 0.012876968 0.020314440 12 16 -0.014524768 -0.011164667 0.015407873 13 8 0.000088505 0.001984206 0.001933549 14 6 0.024039191 -0.006765978 -0.019448277 15 1 0.001309170 -0.000513050 -0.001525288 16 1 -0.000991087 0.000324961 0.000980348 17 6 0.014188546 0.005777913 -0.014608164 18 1 -0.000867080 -0.000682254 0.000867815 19 1 0.000398319 0.000268568 -0.000759068 ------------------------------------------------------------------- Cartesian Forces: Max 0.024039191 RMS 0.007552767 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 = 0.000001683 at pt 25 Maximum DWI gradient std dev = 0.005517972 at pt 12 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.34586 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771140 -1.129042 -0.431372 2 6 0 -1.605743 -1.547442 0.152563 3 6 0 -0.642625 -0.595847 0.644613 4 6 0 -0.935036 0.793247 0.512026 5 6 0 -2.162077 1.196231 -0.116481 6 6 0 -3.058109 0.264490 -0.570419 7 1 0 -3.501521 -1.848246 -0.803047 8 1 0 -1.381747 -2.607384 0.259664 9 1 0 -2.362768 2.262188 -0.224445 10 1 0 -3.991972 0.560970 -1.042292 11 8 0 1.333402 1.222348 -0.462391 12 16 0 1.906584 -0.183790 -0.554804 13 8 0 3.205432 -0.639898 -0.142716 14 6 0 0.103208 1.734339 0.776091 15 1 0 -0.020782 2.771019 0.470338 16 1 0 0.787120 1.598686 1.612153 17 6 0 0.650239 -1.016377 1.047884 18 1 0 1.165380 -0.496478 1.852146 19 1 0 0.872000 -2.077293 1.088331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369011 0.000000 3 C 2.443893 1.440570 0.000000 4 C 2.820722 2.461277 1.425715 0.000000 5 C 2.424254 2.812408 2.469725 1.436331 0.000000 6 C 1.429551 2.432112 2.837436 2.441047 1.370064 7 H 1.090345 2.144213 3.440567 3.910722 3.396222 8 H 2.143231 1.088633 2.177330 3.439117 3.901011 9 H 3.421991 3.902372 3.447103 2.176833 1.090045 10 H 2.172508 3.401054 3.924537 3.437254 2.146904 11 O 4.730461 4.085153 2.904475 2.505878 3.512649 12 S 4.773870 3.833582 2.847254 3.188656 4.318632 13 O 6.003499 4.904919 3.928024 4.430131 5.672936 14 C 4.233060 3.752251 2.450168 1.425951 2.493543 15 H 4.856750 4.611095 3.428243 2.179262 2.722031 16 H 4.927241 4.213587 2.792182 2.196550 3.442079 17 C 3.729172 2.484569 1.418087 2.464747 3.763044 18 H 4.594647 3.416464 2.176441 2.805540 4.220512 19 H 4.059698 2.701039 2.164638 3.440567 4.623111 6 7 8 9 10 6 C 0.000000 7 H 2.171263 0.000000 8 H 3.427373 2.489796 0.000000 9 H 2.143361 4.304324 4.990942 0.000000 10 H 1.087503 2.470243 4.306603 2.493456 0.000000 11 O 4.496057 5.737688 4.749762 3.847020 5.397528 12 S 4.984914 5.663888 4.165367 4.931462 5.965339 13 O 6.342932 6.846850 5.007506 6.279621 7.352138 14 C 3.737308 5.321904 4.617613 2.713068 4.631825 15 H 4.073232 5.922386 5.551922 2.495302 4.789855 16 H 4.618385 6.008907 4.921812 3.706093 5.564409 17 C 4.243980 4.621154 2.698437 4.630985 5.329820 18 H 4.928058 5.536903 3.671482 4.936628 6.007848 19 H 4.866328 4.770478 2.459077 5.569399 5.929435 11 12 13 14 15 11 O 0.000000 12 S 1.521283 0.000000 13 O 2.659821 1.436961 0.000000 14 C 1.819162 2.950028 4.013104 0.000000 15 H 2.258801 3.673766 4.734834 1.087917 0.000000 16 H 2.178023 3.020947 3.733504 1.088640 1.825052 17 C 2.785593 2.200047 2.843989 2.817721 3.889498 18 H 2.887849 2.537826 2.856896 2.694930 3.740710 19 H 3.674950 2.712122 3.004411 3.900907 4.968411 16 17 18 19 16 H 0.000000 17 C 2.678747 0.000000 18 H 2.142519 1.087429 0.000000 19 H 3.714083 1.084600 1.780017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835031 0.7040213 0.5985057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0225072440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165922059969E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001954179 0.002806900 -0.000001441 2 6 0.002264124 0.001761129 0.002963779 3 6 -0.003787025 0.001472716 -0.005698614 4 6 -0.001885215 -0.005607051 -0.005632554 5 6 0.003968658 -0.000281896 0.003184910 6 6 -0.000381435 -0.003020542 0.000945610 7 1 0.000123968 -0.000029040 -0.000015790 8 1 0.000054177 0.000109929 0.000045538 9 1 0.000233796 -0.000083778 0.000091154 10 1 0.000095256 0.000151669 0.000055920 11 8 -0.028357084 0.017205850 0.025457439 12 16 -0.017850972 -0.014727960 0.018929069 13 8 0.000261611 0.002378383 0.002474220 14 6 0.030118773 -0.008639376 -0.024474416 15 1 0.001518824 -0.000601405 -0.001742214 16 1 -0.001256669 0.000468345 0.001144215 17 6 0.017413422 0.007160686 -0.017829329 18 1 -0.001083242 -0.000852215 0.001050113 19 1 0.000503213 0.000327656 -0.000947608 ------------------------------------------------------------------- Cartesian Forces: Max 0.030118773 RMS 0.009459886 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 = 0.000004940 at pt 27 Maximum DWI gradient std dev = 0.004460664 at pt 25 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.61509 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.772394 -1.127278 -0.431363 2 6 0 -1.604321 -1.546368 0.154442 3 6 0 -0.644959 -0.595033 0.640965 4 6 0 -0.936190 0.789817 0.508403 5 6 0 -2.159602 1.196087 -0.114434 6 6 0 -3.058359 0.262569 -0.569805 7 1 0 -3.500608 -1.848513 -0.803200 8 1 0 -1.381407 -2.606625 0.259966 9 1 0 -2.361087 2.261616 -0.223787 10 1 0 -3.991213 0.562114 -1.041911 11 8 0 1.319989 1.230698 -0.450321 12 16 0 1.902361 -0.187351 -0.550336 13 8 0 3.205573 -0.638771 -0.141530 14 6 0 0.122175 1.728871 0.760529 15 1 0 -0.009739 2.766643 0.457706 16 1 0 0.778424 1.602235 1.621323 17 6 0 0.661129 -1.011923 1.036708 18 1 0 1.157590 -0.502584 1.860280 19 1 0 0.875853 -2.074853 1.081153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372298 0.000000 3 C 2.441138 1.436007 0.000000 4 C 2.816036 2.455493 1.421337 0.000000 5 C 2.423630 2.810995 2.464322 1.431683 0.000000 6 C 1.425699 2.431258 2.833010 2.438058 1.373529 7 H 1.090293 2.145758 3.436795 3.906063 3.397394 8 H 2.145052 1.088564 2.175780 3.434496 3.899536 9 H 3.420068 3.900833 3.442868 2.175460 1.089911 10 H 2.170790 3.402089 3.920265 3.433437 2.148706 11 O 4.723136 4.077919 2.895725 2.490758 3.495937 12 S 4.769796 3.826284 2.841521 3.183262 4.313172 13 O 6.004892 4.903714 3.929479 4.429162 5.670320 14 C 4.237537 3.751709 2.450167 1.437194 2.501185 15 H 4.856472 4.608332 3.426070 2.183740 2.723215 16 H 4.926669 4.212234 2.795552 2.199663 3.436539 17 C 3.735990 2.489234 1.426981 2.465117 3.762573 18 H 4.592020 3.409915 2.178178 2.807452 4.217669 19 H 4.061442 2.699880 2.167142 3.437714 4.619791 6 7 8 9 10 6 C 0.000000 7 H 2.169499 0.000000 8 H 3.425342 2.489190 0.000000 9 H 2.145252 4.304346 4.989345 0.000000 10 H 1.087579 2.471598 4.306609 2.492980 0.000000 11 O 4.485698 5.730988 4.746273 3.829417 5.385709 12 S 4.981119 5.658222 4.158438 4.927582 5.961339 13 O 6.342923 6.846470 5.007398 6.277477 7.351635 14 C 3.746415 5.326114 4.616043 2.723837 4.640051 15 H 4.076794 5.922476 5.549107 2.499665 4.791757 16 H 4.616996 6.008003 4.922669 3.700776 5.560945 17 C 4.247330 4.626576 2.705246 4.630194 5.333155 18 H 4.925951 5.532130 3.665311 4.936114 6.005536 19 H 4.864898 4.770265 2.460153 5.566473 5.928687 11 12 13 14 15 11 O 0.000000 12 S 1.536237 0.000000 13 O 2.673142 1.438493 0.000000 14 C 1.774569 2.925634 3.990837 0.000000 15 H 2.225268 3.660376 4.721668 1.089070 0.000000 16 H 2.173256 3.030174 3.744437 1.089800 1.825117 17 C 2.770326 2.176989 2.828724 2.806902 3.881091 18 H 2.893012 2.542661 2.867059 2.694610 3.744024 19 H 3.670060 2.697802 2.997479 3.890906 4.961154 16 17 18 19 16 H 0.000000 17 C 2.681298 0.000000 18 H 2.152006 1.088196 0.000000 19 H 3.717829 1.085312 1.777202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0934916 0.7058844 0.5992997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2582366833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220720105995E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002318145 0.003132374 0.000056637 2 6 0.002537514 0.001881321 0.003435537 3 6 -0.003812015 0.000962346 -0.006717682 4 6 -0.001770198 -0.005621555 -0.006750045 5 6 0.004400549 -0.000210589 0.003779535 6 6 -0.000459375 -0.003448624 0.001180459 7 1 0.000145565 -0.000041385 -0.000023536 8 1 0.000045053 0.000109988 0.000043700 9 1 0.000259025 -0.000087462 0.000102663 10 1 0.000119519 0.000180179 0.000051844 11 8 -0.032671017 0.020836378 0.029561744 12 16 -0.020772393 -0.017779134 0.021940394 13 8 0.000334863 0.002833736 0.002931603 14 6 0.034679025 -0.010299309 -0.028508074 15 1 0.001647119 -0.000658912 -0.001859747 16 1 -0.001451366 0.000593860 0.001152800 17 6 0.019683492 0.008212918 -0.020336491 18 1 -0.001218313 -0.000973614 0.001101490 19 1 0.000621100 0.000377484 -0.001142828 ------------------------------------------------------------------- Cartesian Forces: Max 0.034679025 RMS 0.010964162 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 = 0.000006884 at pt 28 Maximum DWI gradient std dev = 0.003721018 at pt 25 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.88431 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.773671 -1.125592 -0.431306 2 6 0 -1.602950 -1.545386 0.156320 3 6 0 -0.646907 -0.594641 0.637230 4 6 0 -0.937044 0.786896 0.504627 5 6 0 -2.157227 1.196004 -0.112343 6 6 0 -3.058611 0.260700 -0.569127 7 1 0 -3.499685 -1.848817 -0.803360 8 1 0 -1.381192 -2.605987 0.260238 9 1 0 -2.359463 2.261106 -0.223120 10 1 0 -3.990408 0.563299 -1.041585 11 8 0 1.306643 1.239392 -0.438173 12 16 0 1.898054 -0.191066 -0.545803 13 8 0 3.205699 -0.637567 -0.140311 14 6 0 0.141047 1.723195 0.744833 15 1 0 0.000675 2.762446 0.445989 16 1 0 0.769618 1.606118 1.629032 17 6 0 0.671783 -1.007485 1.025601 18 1 0 1.150047 -0.508648 1.867420 19 1 0 0.880065 -2.072404 1.073510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375544 0.000000 3 C 2.438607 1.431506 0.000000 4 C 2.811899 2.450365 1.417888 0.000000 5 C 2.423128 2.809738 2.459540 1.427189 0.000000 6 C 1.421967 2.430467 2.828997 2.435339 1.376931 7 H 1.090219 2.147245 3.433162 3.901915 3.398623 8 H 2.146812 1.088508 2.174123 3.430546 3.898228 9 H 3.418278 3.899445 3.439235 2.173979 1.089776 10 H 2.169157 3.403158 3.916407 3.429839 2.150432 11 O 4.716159 4.071136 2.887305 2.475431 3.479432 12 S 4.765654 3.818925 2.835360 3.177671 4.307802 13 O 6.006306 4.902574 3.930520 4.428020 5.667781 14 C 4.241989 3.751200 2.450472 1.447977 2.508933 15 H 4.856283 4.605751 3.424320 2.187591 2.724338 16 H 4.925660 4.210693 2.798849 2.201841 3.430306 17 C 3.742684 2.493872 1.435345 2.465673 3.762125 18 H 4.589152 3.403187 2.179405 2.809197 4.214660 19 H 4.063337 2.698953 2.169278 3.435274 4.616696 6 7 8 9 10 6 C 0.000000 7 H 2.167827 0.000000 8 H 3.423372 2.488485 0.000000 9 H 2.147126 4.304446 4.987909 0.000000 10 H 1.087671 2.473027 4.306637 2.492471 0.000000 11 O 4.475537 5.724613 4.743330 3.811887 5.374008 12 S 4.977265 5.652439 4.151506 4.923792 5.957252 13 O 6.342898 6.846090 5.007464 6.275364 7.351077 14 C 3.755422 5.330207 4.614527 2.734745 4.648179 15 H 4.080248 5.922596 5.546543 2.503857 4.793524 16 H 4.614909 6.006668 4.923557 3.694674 5.556753 17 C 4.250564 4.631856 2.712139 4.629411 5.336352 18 H 4.923562 5.527126 3.659103 4.935438 6.002970 19 H 4.863619 4.770203 2.461586 5.563730 5.928074 11 12 13 14 15 11 O 0.000000 12 S 1.551632 0.000000 13 O 2.686654 1.440043 0.000000 14 C 1.729793 2.901243 3.968472 0.000000 15 H 2.192484 3.647867 4.709142 1.090438 0.000000 16 H 2.167077 3.038610 3.754889 1.091153 1.824269 17 C 2.755747 2.153971 2.813702 2.795912 3.872818 18 H 2.897573 2.546373 2.876336 2.694329 3.747210 19 H 3.665399 2.682892 2.990100 3.880818 4.954077 16 17 18 19 16 H 0.000000 17 C 2.684143 0.000000 18 H 2.161896 1.089143 0.000000 19 H 3.721872 1.086153 1.774405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1032874 0.7077550 0.6000649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4978835919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281889888011E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002527942 0.003214353 0.000194277 2 6 0.002617258 0.001830195 0.003701519 3 6 -0.003276284 0.000274160 -0.007492366 4 6 -0.001206969 -0.005129628 -0.007651107 5 6 0.004566434 -0.000113220 0.004158677 6 6 -0.000487840 -0.003583430 0.001436275 7 1 0.000156273 -0.000051539 -0.000023374 8 1 0.000025020 0.000098426 0.000046266 9 1 0.000270576 -0.000083058 0.000116282 10 1 0.000138528 0.000202516 0.000053346 11 8 -0.035060092 0.023334647 0.032183790 12 16 -0.023190817 -0.020057136 0.024331237 13 8 0.000263805 0.003362073 0.003276704 14 6 0.037212453 -0.011541983 -0.031118874 15 1 0.001683779 -0.000680284 -0.001878261 16 1 -0.001545738 0.000680200 0.001016059 17 6 0.020872982 0.008864772 -0.022042604 18 1 -0.001255391 -0.001035446 0.001022807 19 1 0.000743966 0.000414383 -0.001330653 ------------------------------------------------------------------- Cartesian Forces: Max 0.037212453 RMS 0.011931499 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 = 0.000007632 at pt 19 Maximum DWI gradient std dev = 0.003119980 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.15354 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.774947 -1.124008 -0.431164 2 6 0 -1.601653 -1.544517 0.158184 3 6 0 -0.648366 -0.594634 0.633359 4 6 0 -0.937477 0.784467 0.500655 5 6 0 -2.154951 1.195976 -0.110226 6 6 0 -3.058851 0.258930 -0.568352 7 1 0 -3.498777 -1.849150 -0.803481 8 1 0 -1.381129 -2.605478 0.260532 9 1 0 -2.357886 2.260663 -0.222392 10 1 0 -3.989558 0.564537 -1.041247 11 8 0 1.293468 1.248340 -0.425969 12 16 0 1.893563 -0.194941 -0.541113 13 8 0 3.205764 -0.636213 -0.139046 14 6 0 0.159694 1.717320 0.729031 15 1 0 0.010511 2.758421 0.435037 16 1 0 0.760923 1.610203 1.635139 17 6 0 0.682234 -1.003044 1.014401 18 1 0 1.142923 -0.514622 1.873380 19 1 0 0.884779 -2.069908 1.065192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378687 0.000000 3 C 2.436348 1.427174 0.000000 4 C 2.808355 2.445932 1.415314 0.000000 5 C 2.422751 2.808645 2.455402 1.422940 0.000000 6 C 1.418428 2.429753 2.825441 2.432939 1.380207 7 H 1.090129 2.148646 3.429746 3.898328 3.399892 8 H 2.148471 1.088460 2.172426 3.427275 3.897091 9 H 3.416653 3.898220 3.436202 2.172444 1.089642 10 H 2.167640 3.404237 3.912997 3.426518 2.152045 11 O 4.709572 4.064851 2.879140 2.459863 3.463240 12 S 4.761328 3.811418 2.828523 3.171642 4.302416 13 O 6.007677 4.901492 3.930987 4.426511 5.665246 14 C 4.246330 3.750705 2.450968 1.458134 2.516691 15 H 4.856165 4.603368 3.422927 2.190772 2.725394 16 H 4.924215 4.208969 2.801958 2.203056 3.423478 17 C 3.749186 2.498488 1.443084 2.466292 3.761661 18 H 4.586064 3.396363 2.180086 2.810707 4.211510 19 H 4.065391 2.698341 2.171048 3.433188 4.613845 6 7 8 9 10 6 C 0.000000 7 H 2.166293 0.000000 8 H 3.421496 2.487687 0.000000 9 H 2.148947 4.304632 4.986642 0.000000 10 H 1.087769 2.474528 4.306684 2.491930 0.000000 11 O 4.465634 5.718616 4.740957 3.794552 5.362510 12 S 4.973243 5.646465 4.144506 4.919999 5.952987 13 O 6.342790 6.845696 5.007719 6.273200 7.350403 14 C 3.764191 5.334108 4.613048 2.745658 4.656080 15 H 4.083531 5.922731 5.544234 2.507844 4.795111 16 H 4.612156 6.004917 4.924419 3.687884 5.551894 17 C 4.253634 4.636965 2.719115 4.628582 5.339349 18 H 4.920909 5.521950 3.652917 4.934585 6.000166 19 H 4.862527 4.770349 2.463464 5.561168 5.927609 11 12 13 14 15 11 O 0.000000 12 S 1.567301 0.000000 13 O 2.700138 1.441614 0.000000 14 C 1.685055 2.876858 3.946038 0.000000 15 H 2.160476 3.636084 4.697101 1.092053 0.000000 16 H 2.159333 3.045898 3.764488 1.092695 1.822571 17 C 2.741716 2.130721 2.798787 2.784756 3.864647 18 H 2.901328 2.548614 2.884433 2.694038 3.750200 19 H 3.660787 2.667088 2.982053 3.870639 4.947141 16 17 18 19 16 H 0.000000 17 C 2.687112 0.000000 18 H 2.171996 1.090245 0.000000 19 H 3.726044 1.087108 1.771644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130156 0.7096611 0.6008174 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7456487263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346287864328E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002578416 0.003079887 0.000408324 2 6 0.002526068 0.001630800 0.003762266 3 6 -0.002312491 -0.000422150 -0.008043552 4 6 -0.000303944 -0.004350241 -0.008315142 5 6 0.004504865 -0.000010379 0.004315320 6 6 -0.000465826 -0.003442120 0.001706276 7 1 0.000154949 -0.000057695 -0.000013537 8 1 -0.000003068 0.000077947 0.000055767 9 1 0.000269328 -0.000072642 0.000134184 10 1 0.000150349 0.000217403 0.000063118 11 8 -0.035292199 0.024513268 0.033062828 12 16 -0.025057793 -0.021511904 0.026057690 13 8 0.000040751 0.003955811 0.003510329 14 6 0.037542020 -0.012164252 -0.032049568 15 1 0.001626369 -0.000661184 -0.001806167 16 1 -0.001536011 0.000718756 0.000780460 17 6 0.021076693 0.009105767 -0.022978380 18 1 -0.001200959 -0.001042046 0.000844193 19 1 0.000859314 0.000434975 -0.001494408 ------------------------------------------------------------------- Cartesian Forces: Max 0.037542020 RMS 0.012315391 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 = 0.000007772 at pt 29 Maximum DWI gradient std dev = 0.002780241 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.42277 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776212 -1.122537 -0.430899 2 6 0 -1.600437 -1.543775 0.160031 3 6 0 -0.649266 -0.594960 0.629264 4 6 0 -0.937402 0.782470 0.496414 5 6 0 -2.152754 1.195997 -0.108084 6 6 0 -3.059067 0.257291 -0.567440 7 1 0 -3.497909 -1.849502 -0.803510 8 1 0 -1.381244 -2.605109 0.260906 9 1 0 -2.356346 2.260290 -0.221542 10 1 0 -3.988667 0.565842 -1.040825 11 8 0 1.280615 1.257476 -0.413778 12 16 0 1.888778 -0.199015 -0.536166 13 8 0 3.205720 -0.634629 -0.137712 14 6 0 0.177962 1.711314 0.713208 15 1 0 0.019742 2.754608 0.424766 16 1 0 0.752497 1.614395 1.639625 17 6 0 0.692570 -0.998579 1.002916 18 1 0 1.136336 -0.520511 1.878053 19 1 0 0.890123 -2.067346 1.056006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381697 0.000000 3 C 2.434375 1.423080 0.000000 4 C 2.805384 2.442168 1.413501 0.000000 5 C 2.422500 2.807720 2.451873 1.418979 0.000000 6 C 1.415124 2.429127 2.822335 2.430856 1.383322 7 H 1.090029 2.149949 3.426585 3.895288 3.401194 8 H 2.150012 1.088416 2.170755 3.424639 3.896124 9 H 3.415206 3.897167 3.433721 2.170901 1.089515 10 H 2.166259 3.405316 3.910020 3.423484 2.153526 11 O 4.703466 4.059153 2.871218 2.444112 3.447499 12 S 4.756690 3.803642 2.820756 3.164937 4.296893 13 O 6.008953 4.900443 3.930743 4.424449 5.662624 14 C 4.250510 3.750243 2.451582 1.467580 2.524344 15 H 4.856107 4.601213 3.421841 2.193305 2.726341 16 H 4.922362 4.207081 2.804820 2.203359 3.416142 17 C 3.755481 2.503113 1.450188 2.466878 3.761163 18 H 4.582763 3.389483 2.180227 2.811952 4.208236 19 H 4.067623 2.698108 2.172498 3.431391 4.611248 6 7 8 9 10 6 C 0.000000 7 H 2.164922 0.000000 8 H 3.419734 2.486804 0.000000 9 H 2.150690 4.304909 4.985548 0.000000 10 H 1.087865 2.476095 4.306749 2.491355 0.000000 11 O 4.456099 5.713098 4.739225 3.777575 5.351343 12 S 4.968940 5.640210 4.137349 4.916121 5.948448 13 O 6.342534 6.845278 5.008186 6.270898 7.349554 14 C 3.772612 5.337778 4.611639 2.756420 4.663640 15 H 4.086579 5.922867 5.542218 2.511545 4.796456 16 H 4.608784 6.002786 4.925234 3.680492 5.546432 17 C 4.256525 4.641913 2.726210 4.627678 5.342121 18 H 4.918010 5.516631 3.646768 4.933556 5.997137 19 H 4.861647 4.770752 2.465863 5.558787 5.927306 11 12 13 14 15 11 O 0.000000 12 S 1.583100 0.000000 13 O 2.713356 1.443212 0.000000 14 C 1.640705 2.852575 3.923625 0.000000 15 H 2.129405 3.624993 4.685485 1.093935 0.000000 16 H 2.150062 3.051828 3.772975 1.094409 1.820137 17 C 2.728113 2.106891 2.783777 2.773494 3.856600 18 H 2.904229 2.549114 2.891138 2.693768 3.753030 19 H 3.656117 2.650092 2.973151 3.860435 4.940371 16 17 18 19 16 H 0.000000 17 C 2.690097 0.000000 18 H 2.182202 1.091486 0.000000 19 H 3.730250 1.088168 1.768920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1227786 0.7116293 0.6015705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0044040156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410680260314E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002486377 0.002781672 0.000687698 2 6 0.002310799 0.001322173 0.003641854 3 6 -0.001094060 -0.001002266 -0.008419633 4 6 0.000773381 -0.003495042 -0.008747348 5 6 0.004273693 0.000081127 0.004269076 6 6 -0.000399487 -0.003079689 0.001982053 7 1 0.000141651 -0.000058612 0.000006992 8 1 -0.000035413 0.000051856 0.000073518 9 1 0.000257002 -0.000058585 0.000157806 10 1 0.000153922 0.000224222 0.000082590 11 8 -0.033294122 0.024336613 0.032050331 12 16 -0.026335436 -0.022208927 0.027082552 13 8 -0.000317366 0.004596963 0.003651282 14 6 0.035664579 -0.011985093 -0.031146723 15 1 0.001478284 -0.000599170 -0.001654443 16 1 -0.001435808 0.000710513 0.000504685 17 6 0.020464579 0.008951747 -0.023207580 18 1 -0.001073507 -0.001005509 0.000604229 19 1 0.000953688 0.000436007 -0.001618938 ------------------------------------------------------------------- Cartesian Forces: Max 0.035664579 RMS 0.012116289 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= -0.0011088410 Current lowest Hessian eigenvalue = 0.0002118034 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007733 at pt 29 Maximum DWI gradient std dev = 0.002569461 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.69199 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777460 -1.121179 -0.430459 2 6 0 -1.599295 -1.543177 0.161867 3 6 0 -0.649534 -0.595568 0.624801 4 6 0 -0.936744 0.780818 0.491792 5 6 0 -2.150603 1.196059 -0.105907 6 6 0 -3.059250 0.255804 -0.566338 7 1 0 -3.497113 -1.849856 -0.803375 8 1 0 -1.381567 -2.604891 0.261439 9 1 0 -2.354830 2.259989 -0.220479 10 1 0 -3.987738 0.567230 -1.040229 11 8 0 1.268312 1.266754 -0.401733 12 16 0 1.883558 -0.203366 -0.530837 13 8 0 3.205511 -0.632707 -0.136268 14 6 0 0.195636 1.705322 0.697534 15 1 0 0.028267 2.751094 0.415142 16 1 0 0.744430 1.618637 1.642570 17 6 0 0.702932 -0.994061 0.990895 18 1 0 1.130365 -0.526385 1.881356 19 1 0 0.896229 -2.064709 1.045724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384560 0.000000 3 C 2.432675 1.419265 0.000000 4 C 2.802922 2.439011 1.412310 0.000000 5 C 2.422370 2.806966 2.448892 1.415317 0.000000 6 C 1.412074 2.428597 2.819641 2.429055 1.386260 7 H 1.089925 2.151154 3.423687 3.892736 3.402521 8 H 2.151427 1.088374 2.169166 3.422566 3.895328 9 H 3.413943 3.896292 3.431726 2.169388 1.089395 10 H 2.165022 3.406393 3.907433 3.420712 2.154867 11 O 4.698013 4.054198 2.863591 2.428331 3.432417 12 S 4.751583 3.795417 2.811739 3.157292 4.291085 13 O 6.010083 4.899387 3.929628 4.421627 5.659793 14 C 4.254501 3.749861 2.452285 1.476253 2.531739 15 H 4.856093 4.599333 3.421041 2.195247 2.727104 16 H 4.920138 4.205068 2.807436 2.202857 3.408367 17 C 3.761586 2.507800 1.456704 2.467354 3.760619 18 H 4.579232 3.382536 2.179853 2.812936 4.204852 19 H 4.070055 2.698302 2.173691 3.429818 4.608909 6 7 8 9 10 6 C 0.000000 7 H 2.163727 0.000000 8 H 3.418101 2.485849 0.000000 9 H 2.152343 4.305276 4.984631 0.000000 10 H 1.087957 2.477724 4.306835 2.490745 0.000000 11 O 4.447123 5.708227 4.738280 3.761187 5.340700 12 S 4.964217 5.633545 4.129899 4.912064 5.943519 13 O 6.342053 6.844827 5.008889 6.268347 7.348458 14 C 3.780576 5.341200 4.610389 2.766818 4.670728 15 H 4.089319 5.922991 5.540563 2.514826 4.797464 16 H 4.604842 6.000316 4.926010 3.672561 5.540423 17 C 4.259243 4.646738 2.733499 4.626681 5.344668 18 H 4.914865 5.511163 3.640621 4.932360 5.993883 19 H 4.861001 4.771455 2.468857 5.556588 5.927178 11 12 13 14 15 11 O 0.000000 12 S 1.598890 0.000000 13 O 2.726016 1.444845 0.000000 14 C 1.597298 2.828616 3.901404 0.000000 15 H 2.099586 3.614667 4.674296 1.096082 0.000000 16 H 2.139497 3.056306 3.780176 1.096259 1.817122 17 C 2.714839 2.082005 2.768389 2.762260 3.848746 18 H 2.906351 2.547611 2.896264 2.693635 3.755832 19 H 3.651332 2.631532 2.963194 3.850351 4.933858 16 17 18 19 16 H 0.000000 17 C 2.693064 0.000000 18 H 2.192506 1.092859 0.000000 19 H 3.734475 1.089338 1.766223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1326635 0.7136893 0.6023362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2759314487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471922460029E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002275290 0.002374451 0.001020014 2 6 0.002022189 0.000945547 0.003367882 3 6 0.000222335 -0.001401570 -0.008667264 4 6 0.001856742 -0.002714224 -0.008952592 5 6 0.003922860 0.000148028 0.004044102 6 6 -0.000298113 -0.002560090 0.002253749 7 1 0.000116843 -0.000053531 0.000039333 8 1 -0.000068043 0.000023328 0.000099860 9 1 0.000235246 -0.000042920 0.000187955 10 1 0.000148392 0.000222523 0.000112549 11 8 -0.029087129 0.022850819 0.029082284 12 16 -0.026968627 -0.022246478 0.027335519 13 8 -0.000779837 0.005263151 0.003726688 14 6 0.031665929 -0.010870387 -0.028335389 15 1 0.001247612 -0.000494282 -0.001434551 16 1 -0.001267484 0.000662015 0.000244177 17 6 0.019187480 0.008419332 -0.022771994 18 1 -0.000894904 -0.000939965 0.000338948 19 1 0.001013800 0.000414254 -0.001691271 ------------------------------------------------------------------- Cartesian Forces: Max 0.031665929 RMS 0.011362326 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 = 0.000007637 at pt 29 Maximum DWI gradient std dev = 0.002594199 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 2.96118 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778692 -1.119931 -0.429765 2 6 0 -1.598206 -1.542741 0.163704 3 6 0 -0.649065 -0.596425 0.619738 4 6 0 -0.935412 0.779406 0.486615 5 6 0 -2.148450 1.196157 -0.103673 6 6 0 -3.059386 0.254489 -0.564962 7 1 0 -3.496440 -1.850190 -0.802955 8 1 0 -1.382138 -2.604847 0.262240 9 1 0 -2.353326 2.259762 -0.219068 10 1 0 -3.986784 0.568729 -1.039324 11 8 0 1.256940 1.276139 -0.390065 12 16 0 1.877705 -0.208138 -0.524964 13 8 0 3.205063 -0.630283 -0.134642 14 6 0 0.212367 1.699595 0.682308 15 1 0 0.035890 2.748030 0.406193 16 1 0 0.736754 1.622911 1.644149 17 6 0 0.713517 -0.989464 0.978001 18 1 0 1.125081 -0.532392 1.883188 19 1 0 0.903260 -2.062012 1.034025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387271 0.000000 3 C 2.431219 1.415751 0.000000 4 C 2.800878 2.436378 1.411605 0.000000 5 C 2.422356 2.806390 2.446391 1.411942 0.000000 6 C 1.409290 2.428175 2.817306 2.427471 1.389004 7 H 1.089821 2.152265 3.421042 3.890583 3.403866 8 H 2.152721 1.088330 2.167708 3.420976 3.894709 9 H 3.412866 3.895607 3.430146 2.167930 1.089287 10 H 2.163936 3.407475 3.905180 3.418149 2.156057 11 O 4.693513 4.050260 2.856406 2.412824 3.418348 12 S 4.745784 3.786474 2.801013 3.148359 4.284794 13 O 6.011005 4.898264 3.927409 4.417773 5.656584 14 C 4.258272 3.749650 2.453098 1.484062 2.538636 15 H 4.856113 4.597803 3.420548 2.196674 2.727566 16 H 4.917587 4.202988 2.809869 2.201709 3.400206 17 C 3.767539 2.512620 1.462690 2.467657 3.760028 18 H 4.575412 3.375459 2.178991 2.813692 4.201369 19 H 4.072710 2.698969 2.174694 3.428416 4.606838 6 7 8 9 10 6 C 0.000000 7 H 2.162714 0.000000 8 H 3.416609 2.484837 0.000000 9 H 2.153900 4.305733 4.983902 0.000000 10 H 1.088041 2.479411 4.306951 2.490100 0.000000 11 O 4.439035 5.704300 4.738385 3.745768 5.330911 12 S 4.958880 5.626282 4.121951 4.907722 5.938040 13 O 6.341239 6.844338 5.009874 6.265396 7.347023 14 C 3.787926 5.344365 4.609461 2.776517 4.677152 15 H 4.091653 5.923093 5.539388 2.517481 4.797998 16 H 4.600372 5.997556 4.926795 3.664117 5.533907 17 C 4.261801 4.651493 2.741085 4.625578 5.346998 18 H 4.911454 5.505489 3.634376 4.931016 5.990384 19 H 4.860607 4.772497 2.472522 5.554577 5.927234 11 12 13 14 15 11 O 0.000000 12 S 1.614505 0.000000 13 O 2.737676 1.446526 0.000000 14 C 1.555774 2.805406 3.879687 0.000000 15 H 2.071583 3.605312 4.663600 1.098453 0.000000 16 H 2.128114 3.059340 3.785965 1.098180 1.813736 17 C 2.701827 2.055410 2.752234 2.751295 3.841225 18 H 2.907894 2.543772 2.899576 2.693868 3.758859 19 H 3.646420 2.610908 2.951936 3.840668 4.927780 16 17 18 19 16 H 0.000000 17 C 2.696070 0.000000 18 H 2.203013 1.094378 0.000000 19 H 3.738801 1.090643 1.763525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427378 0.7158788 0.6031262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5606517334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000010 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527121308150E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001968314 0.001906225 0.001393769 2 6 0.001707030 0.000539105 0.002960727 3 6 0.001506905 -0.001601880 -0.008816187 4 6 0.002797538 -0.002089092 -0.008919731 5 6 0.003484326 0.000180331 0.003658311 6 6 -0.000174108 -0.001945790 0.002508303 7 1 0.000080842 -0.000042217 0.000085323 8 1 -0.000096955 -0.000004797 0.000134128 9 1 0.000205093 -0.000027251 0.000224644 10 1 0.000132513 0.000211575 0.000153561 11 8 -0.022830228 0.020176304 0.024239030 12 16 -0.026861836 -0.021700722 0.026684251 13 8 -0.001306868 0.005928172 0.003766981 14 6 0.025756664 -0.008775961 -0.023679672 15 1 0.000948725 -0.000351822 -0.001159176 16 1 -0.001056553 0.000582825 0.000043573 17 6 0.017336657 0.007508314 -0.021658285 18 1 -0.000687185 -0.000859094 0.000079240 19 1 0.001025758 0.000365774 -0.001698788 ------------------------------------------------------------------- Cartesian Forces: Max 0.026861836 RMS 0.010121459 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 = 0.000007339 at pt 29 Maximum DWI gradient std dev = 0.002955155 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 3.23028 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779908 -1.118791 -0.428681 2 6 0 -1.597137 -1.542507 0.165546 3 6 0 -0.647673 -0.597511 0.613702 4 6 0 -0.933276 0.778120 0.480629 5 6 0 -2.146242 1.196281 -0.101357 6 6 0 -3.059458 0.253374 -0.563176 7 1 0 -3.495984 -1.850467 -0.802016 8 1 0 -1.383016 -2.605012 0.263490 9 1 0 -2.351830 2.259616 -0.217083 10 1 0 -3.985839 0.570364 -1.037875 11 8 0 1.247176 1.285576 -0.379195 12 16 0 1.870942 -0.213552 -0.518345 13 8 0 3.204261 -0.627092 -0.132705 14 6 0 0.227535 1.694574 0.668078 15 1 0 0.042250 2.745674 0.398065 16 1 0 0.729449 1.627234 1.644634 17 6 0 0.724543 -0.984802 0.963811 18 1 0 1.120586 -0.538789 1.883368 19 1 0 0.911392 -2.059333 1.020478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389816 0.000000 3 C 2.429964 1.412566 0.000000 4 C 2.799137 2.434194 1.411254 0.000000 5 C 2.422443 2.806013 2.444321 1.408848 0.000000 6 C 1.406795 2.427881 2.815272 2.426013 1.391515 7 H 1.089722 2.153285 3.418630 3.888717 3.405202 8 H 2.153895 1.088282 2.166435 3.419795 3.894285 9 H 3.411987 3.895138 3.428925 2.166547 1.089193 10 H 2.163014 3.408569 3.903203 3.415722 2.157071 11 O 4.690504 4.047827 2.849966 2.398161 3.405943 12 S 4.738977 3.776427 2.787898 3.137675 4.277765 13 O 6.011626 4.896974 3.923696 4.412484 5.652747 14 C 4.261762 3.749754 2.454098 1.490807 2.544630 15 H 4.856148 4.596754 3.420435 2.197666 2.727552 16 H 4.914761 4.200947 2.812254 2.200127 3.391726 17 C 3.773349 2.517629 1.468178 2.467737 3.759403 18 H 4.571195 3.368141 2.177668 2.814298 4.197828 19 H 4.075584 2.700136 2.175563 3.427153 4.605069 6 7 8 9 10 6 C 0.000000 7 H 2.161885 0.000000 8 H 3.415290 2.483803 0.000000 9 H 2.155348 4.306276 4.983388 0.000000 10 H 1.088119 2.481131 4.307117 2.489428 0.000000 11 O 4.432424 5.701851 4.740002 3.732007 5.322577 12 S 4.952663 5.618172 4.113221 4.902971 5.931806 13 O 6.339929 6.843822 5.011212 6.261817 7.345119 14 C 3.794386 5.347250 4.609122 2.784943 4.682589 15 H 4.093426 5.923158 5.538893 2.519182 4.797853 16 H 4.595404 5.994563 4.927674 3.655158 5.526913 17 C 4.264204 4.656218 2.749060 4.624374 5.349111 18 H 4.907735 5.499500 3.627851 4.929567 5.986606 19 H 4.860476 4.773895 2.476914 5.552792 5.927478 11 12 13 14 15 11 O 0.000000 12 S 1.629672 0.000000 13 O 2.747588 1.448266 0.000000 14 C 1.517803 2.783762 3.859052 0.000000 15 H 2.046427 3.597351 4.653556 1.100931 0.000000 16 H 2.116756 3.061042 3.790200 1.100052 1.810273 17 C 2.689131 2.026288 2.734832 2.741082 3.834324 18 H 2.909213 2.537132 2.900698 2.694880 3.762530 19 H 3.641462 2.587590 2.939114 3.831927 4.922489 16 17 18 19 16 H 0.000000 17 C 2.699310 0.000000 18 H 2.213964 1.096067 0.000000 19 H 3.743454 1.092127 1.760794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530073 0.7182447 0.6039503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8560570386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573977583642E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001591238 0.001419922 0.001794812 2 6 0.001409770 0.000139754 0.002431128 3 6 0.002635499 -0.001614297 -0.008867295 4 6 0.003471498 -0.001638424 -0.008616517 5 6 0.002975471 0.000172461 0.003124053 6 6 -0.000046954 -0.001302743 0.002725655 7 1 0.000033804 -0.000025259 0.000147665 8 1 -0.000117718 -0.000029746 0.000173690 9 1 0.000166937 -0.000012934 0.000266057 10 1 0.000104248 0.000190040 0.000205855 11 8 -0.015020718 0.016580004 0.017945313 12 16 -0.025858787 -0.020586502 0.024910838 13 8 -0.001845344 0.006556077 0.003804255 14 6 0.018466698 -0.005848432 -0.017577961 15 1 0.000608762 -0.000186727 -0.000848173 16 1 -0.000829611 0.000485114 -0.000068919 17 6 0.014937908 0.006191980 -0.019778597 18 1 -0.000473661 -0.000775542 -0.000145191 19 1 0.000973436 0.000285253 -0.001626668 ------------------------------------------------------------------- Cartesian Forces: Max 0.025858787 RMS 0.008543775 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 = 0.000006469 at pt 29 Maximum DWI gradient std dev = 0.003682283 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 3.49918 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781093 -1.117772 -0.426976 2 6 0 -1.596031 -1.542538 0.167347 3 6 0 -0.645079 -0.598815 0.606160 4 6 0 -0.930167 0.776842 0.473529 5 6 0 -2.143942 1.196412 -0.098975 6 6 0 -3.059451 0.252512 -0.560781 7 1 0 -3.495946 -1.850618 -0.800106 8 1 0 -1.384260 -2.605447 0.265457 9 1 0 -2.350385 2.259564 -0.214177 10 1 0 -3.985019 0.572131 -1.035471 11 8 0 1.240178 1.294917 -0.369827 12 16 0 1.862962 -0.219875 -0.510843 13 8 0 3.202930 -0.622720 -0.130246 14 6 0 0.240079 1.690984 0.655778 15 1 0 0.046739 2.744422 0.391095 16 1 0 0.722496 1.631642 1.644430 17 6 0 0.736068 -0.980277 0.948015 18 1 0 1.117039 -0.545974 1.881667 19 1 0 0.920628 -2.056940 1.004718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392127 0.000000 3 C 2.428836 1.409781 0.000000 4 C 2.797570 2.432416 1.411134 0.000000 5 C 2.422601 2.805884 2.442672 1.406076 0.000000 6 C 1.404658 2.427750 2.813486 2.424576 1.393689 7 H 1.089635 2.154195 3.416437 3.887019 3.406449 8 H 2.154944 1.088231 2.165419 3.418972 3.894106 9 H 3.411333 3.894945 3.428025 2.165277 1.089120 10 H 2.162285 3.409672 3.901444 3.413372 2.157850 11 O 4.689878 4.047690 2.844814 2.385383 3.396371 12 S 4.730803 3.764839 2.771563 3.124741 4.269752 13 O 6.011793 4.895371 3.917912 4.405203 5.647943 14 C 4.264850 3.750404 2.455432 1.496110 2.549080 15 H 4.856173 4.596388 3.420833 2.198298 2.726827 16 H 4.911735 4.199138 2.814818 2.198406 3.383098 17 C 3.778879 2.522750 1.473073 2.467578 3.758806 18 H 4.566423 3.360474 2.175953 2.814916 4.194383 19 H 4.078544 2.701735 2.176331 3.426066 4.603697 6 7 8 9 10 6 C 0.000000 7 H 2.161241 0.000000 8 H 3.414215 2.482823 0.000000 9 H 2.156657 4.306881 4.983150 0.000000 10 H 1.088193 2.482802 4.307362 2.488771 0.000000 11 O 4.428305 5.701790 4.743849 3.721145 5.316784 12 S 4.945280 5.609001 4.103418 4.897747 5.924643 13 O 6.337887 6.843346 5.012993 6.257309 7.342596 14 C 3.799489 5.349806 4.609788 2.791166 4.686534 15 H 4.094399 5.923173 5.539372 2.519454 4.796771 16 H 4.589998 5.991423 4.928783 3.645725 5.519523 17 C 4.266403 4.660833 2.757327 4.623143 5.350967 18 H 4.903693 5.493054 3.620782 4.928148 5.982546 19 H 4.860595 4.775571 2.481909 5.551346 5.927880 11 12 13 14 15 11 O 0.000000 12 S 1.643880 0.000000 13 O 2.754474 1.450053 0.000000 14 C 1.486248 2.765165 3.840514 0.000000 15 H 2.025922 3.591548 4.644457 1.103254 0.000000 16 H 2.106801 3.061696 3.792647 1.101672 1.807146 17 C 2.677189 1.994084 2.715862 2.732589 3.828670 18 H 2.910888 2.527222 2.899073 2.697377 3.767499 19 H 3.636817 2.561196 2.924728 3.825159 4.918668 16 17 18 19 16 H 0.000000 17 C 2.703201 0.000000 18 H 2.225748 1.097936 0.000000 19 H 3.748883 1.093838 1.758021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632662 0.7208232 0.6048071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1522358068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611452617590E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001187785 0.000961410 0.002193657 2 6 0.001175864 -0.000209056 0.001789518 3 6 0.003447451 -0.001469982 -0.008772364 4 6 0.003787783 -0.001322561 -0.008008383 5 6 0.002419031 0.000127943 0.002466512 6 6 0.000049572 -0.000716727 0.002875159 7 1 -0.000023109 -0.000005205 0.000228144 8 1 -0.000124971 -0.000048303 0.000211026 9 1 0.000121701 -0.000001618 0.000305595 10 1 0.000061457 0.000156556 0.000267819 11 8 -0.006871665 0.012626281 0.011326301 12 16 -0.023761308 -0.018838320 0.021746855 13 8 -0.002314903 0.007089101 0.003868162 14 6 0.011001724 -0.002610197 -0.011107224 15 1 0.000280621 -0.000030015 -0.000541436 16 1 -0.000615383 0.000385479 -0.000092193 17 6 0.011998100 0.004438288 -0.016998676 18 1 -0.000284390 -0.000701042 -0.000299165 19 1 0.000840209 0.000167968 -0.001459307 ------------------------------------------------------------------- Cartesian Forces: Max 0.023761308 RMS 0.006895511 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 = 0.000004939 at pt 33 Maximum DWI gradient std dev = 0.004420565 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26845 NET REACTION COORDINATE UP TO THIS POINT = 3.76763 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782207 -1.116920 -0.424353 2 6 0 -1.594811 -1.542918 0.168921 3 6 0 -0.641076 -0.600287 0.596624 4 6 0 -0.925990 0.775507 0.465158 5 6 0 -2.141579 1.196524 -0.096654 6 6 0 -3.059377 0.251960 -0.557562 7 1 0 -3.496686 -1.850558 -0.796464 8 1 0 -1.385850 -2.606202 0.268399 9 1 0 -2.349133 2.259617 -0.209981 10 1 0 -3.984608 0.573907 -1.031499 11 8 0 1.237378 1.303881 -0.362719 12 16 0 1.853722 -0.227207 -0.502734 13 8 0 3.200889 -0.616674 -0.126984 14 6 0 0.248810 1.689669 0.646461 15 1 0 0.048724 2.744683 0.385701 16 1 0 0.715923 1.636163 1.644027 17 6 0 0.747527 -0.976564 0.931098 18 1 0 1.114543 -0.554422 1.878129 19 1 0 0.930261 -2.055524 0.987126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394044 0.000000 3 C 2.427704 1.407513 0.000000 4 C 2.796078 2.431085 1.411123 0.000000 5 C 2.422770 2.806070 2.441449 1.403762 0.000000 6 C 1.402997 2.427822 2.811876 2.423097 1.395345 7 H 1.089573 2.154933 3.414437 3.885407 3.407456 8 H 2.155848 1.088179 2.164744 3.418500 3.894241 9 H 3.410940 3.895105 3.427407 2.164193 1.089077 10 H 2.161780 3.410731 3.899836 3.411125 2.158319 11 O 4.692670 4.050704 2.841617 2.375862 3.391117 12 S 4.721184 3.751613 2.751690 3.109509 4.260792 13 O 6.011333 4.893284 3.909549 4.395444 5.641859 14 C 4.267395 3.751880 2.457291 1.499573 2.551348 15 H 4.856165 4.596925 3.421861 2.198644 2.725233 16 H 4.908622 4.197854 2.817837 2.196892 3.374696 17 C 3.783646 2.527493 1.477050 2.467288 3.758394 18 H 4.560975 3.352479 2.174064 2.815842 4.191409 19 H 4.081136 2.703371 2.176995 3.425325 4.602890 6 7 8 9 10 6 C 0.000000 7 H 2.160763 0.000000 8 H 3.413502 2.482047 0.000000 9 H 2.157764 4.307480 4.983268 0.000000 10 H 1.088264 2.484219 4.307711 2.488230 0.000000 11 O 4.427935 5.705259 4.750620 3.714812 5.315004 12 S 4.936715 5.598965 4.092566 4.892238 5.916712 13 O 6.334892 6.843112 5.015250 6.251615 7.339414 14 C 3.802734 5.352008 4.611893 2.794216 4.688529 15 H 4.094351 5.923149 5.541095 2.517906 4.794632 16 H 4.584310 5.988262 4.930259 3.636015 5.511970 17 C 4.268243 4.664942 2.765174 4.622146 5.352462 18 H 4.899433 5.486059 3.612893 4.927075 5.978327 19 H 4.860839 4.777139 2.486802 5.550490 5.928296 11 12 13 14 15 11 O 0.000000 12 S 1.656417 0.000000 13 O 2.756715 1.451803 0.000000 14 C 1.464426 2.751510 3.825207 0.000000 15 H 2.012198 3.588797 4.636562 1.105026 0.000000 16 H 2.099847 3.061914 3.792995 1.102812 1.804814 17 C 2.667273 1.959866 2.695931 2.727368 3.825370 18 H 2.913722 2.514351 2.894338 2.702303 3.774573 19 H 3.633457 2.532826 2.909860 3.821898 4.917398 16 17 18 19 16 H 0.000000 17 C 2.708432 0.000000 18 H 2.238830 1.099896 0.000000 19 H 3.755797 1.095758 1.755321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728636 0.7235763 0.6056617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4270606626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= 0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640357584938E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000843903 0.000581178 0.002525827 2 6 0.001034660 -0.000456402 0.001074557 3 6 0.003738721 -0.001225811 -0.008413569 4 6 0.003731839 -0.001057474 -0.007133438 5 6 0.001879741 0.000066962 0.001762265 6 6 0.000068317 -0.000295248 0.002926131 7 1 -0.000084529 0.000012161 0.000320780 8 1 -0.000113942 -0.000057006 0.000229858 9 1 0.000074459 0.000004302 0.000328054 10 1 0.000005938 0.000113107 0.000332730 11 8 -0.000339303 0.009172748 0.006195611 12 16 -0.020512012 -0.016387423 0.017155718 13 8 -0.002605095 0.007447240 0.003963703 14 6 0.005231967 -0.000002081 -0.006012497 15 1 0.000042773 0.000076930 -0.000306114 16 1 -0.000443377 0.000304246 -0.000064123 17 6 0.008665435 0.002324402 -0.013341803 18 1 -0.000157116 -0.000643175 -0.000345575 19 1 0.000625426 0.000021344 -0.001198114 ------------------------------------------------------------------- Cartesian Forces: Max 0.020512012 RMS 0.005439917 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 = 0.000003009 at pt 33 Maximum DWI gradient std dev = 0.004163625 at pt 35 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 4.03567 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783276 -1.116288 -0.420581 2 6 0 -1.593394 -1.543683 0.169926 3 6 0 -0.635902 -0.601824 0.585074 4 6 0 -0.920859 0.774166 0.455658 5 6 0 -2.139222 1.196591 -0.094619 6 6 0 -3.059335 0.251687 -0.553388 7 1 0 -3.498663 -1.850260 -0.790200 8 1 0 -1.387574 -2.607261 0.272220 9 1 0 -2.348262 2.259745 -0.204456 10 1 0 -3.985057 0.575443 -1.025295 11 8 0 1.239302 1.312313 -0.357699 12 16 0 1.843728 -0.235226 -0.494952 13 8 0 3.198081 -0.608576 -0.122655 14 6 0 0.253802 1.690787 0.640054 15 1 0 0.048389 2.746426 0.381654 16 1 0 0.709682 1.640890 1.643697 17 6 0 0.757573 -0.974848 0.914782 18 1 0 1.112685 -0.564575 1.873615 19 1 0 0.938594 -2.056160 0.969327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395416 0.000000 3 C 2.426362 1.405787 0.000000 4 C 2.794674 2.430302 1.411134 0.000000 5 C 2.422904 2.806601 2.440543 1.402019 0.000000 6 C 1.401856 2.428069 2.810268 2.421619 1.396395 7 H 1.089546 2.155430 3.412531 3.883921 3.408109 8 H 2.156609 1.088129 2.164409 3.418409 3.894719 9 H 3.410798 3.895645 3.426969 2.163371 1.089063 10 H 2.161460 3.411642 3.898216 3.409108 2.158492 11 O 4.699276 4.057002 2.840622 2.370116 3.390727 12 S 4.710729 3.737369 2.729361 3.092810 4.251383 13 O 6.010255 4.890630 3.898763 4.383160 5.634379 14 C 4.269480 3.754324 2.459809 1.501341 2.551576 15 H 4.856178 4.598404 3.423509 2.198802 2.722953 16 H 4.905511 4.197341 2.821533 2.195749 3.366809 17 C 3.786927 2.530895 1.479738 2.467180 3.758385 18 H 4.554804 3.344260 2.172391 2.817469 4.189338 19 H 4.082588 2.704189 2.177563 3.425225 4.602751 6 7 8 9 10 6 C 0.000000 7 H 2.160386 0.000000 8 H 3.413210 2.481630 0.000000 9 H 2.158628 4.307976 4.983763 0.000000 10 H 1.088336 2.485132 4.308140 2.487920 0.000000 11 O 4.431874 5.712901 4.760288 3.713722 5.318138 12 S 4.927528 5.588976 4.081227 4.886926 5.908738 13 O 6.330944 6.843521 5.017858 6.244668 7.335812 14 C 3.804234 5.354029 4.615478 2.794217 4.688849 15 H 4.093407 5.923204 5.544000 2.514820 4.791801 16 H 4.578489 5.985161 4.932162 3.626248 5.504478 17 C 4.269508 4.667853 2.771157 4.621850 5.353488 18 H 4.895139 5.478451 3.603932 4.926796 5.974136 19 H 4.860891 4.777821 2.490125 5.550516 5.928422 11 12 13 14 15 11 O 0.000000 12 S 1.667047 0.000000 13 O 2.753521 1.453364 0.000000 14 C 1.452572 2.743288 3.812817 0.000000 15 H 2.005392 3.589140 4.629355 1.106047 0.000000 16 H 2.096199 3.062628 3.791072 1.103456 1.803406 17 C 2.661274 1.927206 2.677034 2.726696 3.825578 18 H 2.918477 2.500601 2.887197 2.710352 3.784363 19 H 3.632910 2.505830 2.897104 3.823215 4.919620 16 17 18 19 16 H 0.000000 17 C 2.715824 0.000000 18 H 2.253742 1.101722 0.000000 19 H 3.765018 1.097716 1.752961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809420 0.7263679 0.6064479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6571485810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662621859914E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666802 0.000303337 0.002707019 2 6 0.000943767 -0.000577477 0.000367984 3 6 0.003414703 -0.000964481 -0.007650393 4 6 0.003406779 -0.000784214 -0.006157589 5 6 0.001450322 0.000017409 0.001124597 6 6 -0.000018165 -0.000092847 0.002885456 7 1 -0.000140166 0.000021170 0.000404951 8 1 -0.000086101 -0.000055246 0.000210618 9 1 0.000036459 0.000003265 0.000314938 10 1 -0.000051865 0.000069120 0.000389412 11 8 0.003374547 0.006719168 0.003580149 12 16 -0.016480952 -0.013372156 0.011789462 13 8 -0.002637506 0.007575264 0.004034453 14 6 0.002212333 0.001302298 -0.003296880 15 1 -0.000059109 0.000117558 -0.000192552 16 1 -0.000328511 0.000251163 -0.000039965 17 6 0.005373226 0.000185982 -0.009298321 18 1 -0.000112281 -0.000597910 -0.000285735 19 1 0.000369323 -0.000121402 -0.000887603 ------------------------------------------------------------------- Cartesian Forces: Max 0.016480952 RMS 0.004222999 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 = 0.000001742 at pt 33 Maximum DWI gradient std dev = 0.003465656 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26815 NET REACTION COORDINATE UP TO THIS POINT = 4.30382 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784536 -1.115900 -0.415575 2 6 0 -1.591785 -1.544801 0.169994 3 6 0 -0.630274 -0.603370 0.572045 4 6 0 -0.914982 0.772935 0.445187 5 6 0 -2.136847 1.196607 -0.093065 6 6 0 -3.059534 0.251546 -0.548138 7 1 0 -3.502320 -1.849803 -0.780666 8 1 0 -1.389093 -2.608551 0.276207 9 1 0 -2.347780 2.259873 -0.198124 10 1 0 -3.986821 0.576574 -1.016250 11 8 0 1.245256 1.320340 -0.353479 12 16 0 1.833729 -0.243370 -0.488588 13 8 0 3.194621 -0.598141 -0.117056 14 6 0 0.256718 1.693507 0.635069 15 1 0 0.046989 2.749061 0.377669 16 1 0 0.703514 1.646028 1.643311 17 6 0 0.764871 -0.976206 0.900989 18 1 0 1.110446 -0.576782 1.869520 19 1 0 0.943838 -2.059732 0.953165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396245 0.000000 3 C 2.424650 1.404437 0.000000 4 C 2.793535 2.430163 1.411158 0.000000 5 C 2.423056 2.807421 2.439683 1.400774 0.000000 6 C 1.401110 2.428346 2.808380 2.420257 1.396990 7 H 1.089550 2.155673 3.410583 3.882755 3.408508 8 H 2.157274 1.088085 2.164273 3.418739 3.895475 9 H 3.410848 3.896484 3.426536 2.162809 1.089066 10 H 2.161197 3.412273 3.896327 3.407426 2.158498 11 O 4.709389 4.065939 2.841631 2.367309 3.394370 12 S 4.700532 3.723117 2.706631 3.075747 4.242104 13 O 6.008953 4.887561 3.886478 4.368616 5.625500 14 C 4.271516 3.757646 2.463000 1.502129 2.550734 15 H 4.856408 4.600648 3.425676 2.198869 2.720450 16 H 4.902423 4.197672 2.826020 2.194841 3.359261 17 C 3.788290 2.532090 1.481094 2.467622 3.758887 18 H 4.547877 3.335791 2.171232 2.820074 4.188264 19 H 4.082283 2.703312 2.178088 3.425967 4.603147 6 7 8 9 10 6 C 0.000000 7 H 2.160046 0.000000 8 H 3.413221 2.481614 0.000000 9 H 2.159278 4.308336 4.984538 0.000000 10 H 1.088409 2.485468 4.308557 2.487827 0.000000 11 O 4.439756 5.724664 4.772052 3.717091 5.326076 12 S 4.918588 5.580264 4.070082 4.882173 5.901655 13 O 6.326315 6.845149 5.020641 6.236428 7.332232 14 C 3.804833 5.356279 4.620084 2.792560 4.688499 15 H 4.092088 5.923588 5.547669 2.511128 4.788981 16 H 4.572479 5.982102 4.934513 3.616364 5.496931 17 C 4.270061 4.669053 2.773889 4.622646 5.354018 18 H 4.890801 5.470071 3.593664 4.927584 5.969927 19 H 4.860340 4.776878 2.490389 5.551504 5.927909 11 12 13 14 15 11 O 0.000000 12 S 1.676229 0.000000 13 O 2.745266 1.454623 0.000000 14 C 1.446958 2.738807 3.801134 0.000000 15 H 2.002914 3.591307 4.621266 1.106541 0.000000 16 H 2.094452 3.064671 3.786925 1.103827 1.802653 17 C 2.660561 1.900113 2.661397 2.730623 3.829730 18 H 2.925571 2.488971 2.879362 2.721568 3.797076 19 H 3.636352 2.483894 2.889230 3.828854 4.925446 16 17 18 19 16 H 0.000000 17 C 2.725971 0.000000 18 H 2.271045 1.103184 0.000000 19 H 3.777130 1.099445 1.751172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871468 0.7290380 0.6071005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8344217897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000125 -0.000078 0.000035 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679919534504E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000702430 0.000109452 0.002694478 2 6 0.000791911 -0.000597973 -0.000238680 3 6 0.002643800 -0.000761044 -0.006460810 4 6 0.002951991 -0.000535291 -0.005237643 5 6 0.001159494 -0.000015720 0.000603846 6 6 -0.000192707 -0.000044417 0.002799739 7 1 -0.000181227 0.000023346 0.000454121 8 1 -0.000052099 -0.000047913 0.000147868 9 1 0.000018267 -0.000002494 0.000259759 10 1 -0.000098985 0.000037042 0.000429320 11 8 0.004895683 0.004986758 0.002730206 12 16 -0.012353243 -0.010208266 0.006833054 13 8 -0.002425435 0.007469372 0.003983702 14 6 0.001187241 0.001511989 -0.002296939 15 1 -0.000058153 0.000108788 -0.000178039 16 1 -0.000258365 0.000214309 -0.000038480 17 6 0.002658608 -0.001480529 -0.005704868 18 1 -0.000123485 -0.000549056 -0.000181341 19 1 0.000139133 -0.000218354 -0.000599293 ------------------------------------------------------------------- Cartesian Forces: Max 0.012353243 RMS 0.003227400 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 = 0.000001005 at pt 33 Maximum DWI gradient std dev = 0.003491053 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26820 NET REACTION COORDINATE UP TO THIS POINT = 4.57202 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786430 -1.115772 -0.409475 2 6 0 -1.590246 -1.546199 0.168879 3 6 0 -0.625126 -0.604966 0.558646 4 6 0 -0.908648 0.771852 0.433953 5 6 0 -2.134392 1.196558 -0.092183 6 6 0 -3.060264 0.251411 -0.541707 7 1 0 -3.507953 -1.849281 -0.767986 8 1 0 -1.390172 -2.610001 0.279088 9 1 0 -2.347373 2.259915 -0.192125 10 1 0 -3.990213 0.577390 -1.004020 11 8 0 1.254340 1.327816 -0.348943 12 16 0 1.824478 -0.251039 -0.484304 13 8 0 3.190812 -0.585314 -0.110202 14 6 0 0.259160 1.696696 0.630126 15 1 0 0.045943 2.751762 0.372337 16 1 0 0.697229 1.651535 1.642613 17 6 0 0.768801 -0.980854 0.890703 18 1 0 1.107013 -0.590804 1.866728 19 1 0 0.945162 -2.066249 0.939704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396645 0.000000 3 C 2.422688 1.403315 0.000000 4 C 2.792949 2.430679 1.411226 0.000000 5 C 2.423365 2.808374 2.438637 1.399873 0.000000 6 C 1.400593 2.428433 2.806074 2.419137 1.397360 7 H 1.089569 2.155731 3.408660 3.882188 3.408888 8 H 2.157864 1.088049 2.164166 3.419471 3.896358 9 H 3.411052 3.897444 3.425979 2.162461 1.089071 10 H 2.160874 3.412501 3.894060 3.406116 2.158446 11 O 4.722564 4.076735 2.844601 2.366545 3.400979 12 S 4.691890 3.710044 2.685809 3.059326 4.233432 13 O 6.008193 4.884639 3.874162 4.352422 5.615443 14 C 4.273918 3.761572 2.466723 1.502530 2.549698 15 H 4.857097 4.603366 3.428217 2.198883 2.718142 16 H 4.899483 4.198802 2.831149 2.193978 3.351805 17 C 3.787920 2.530958 1.481414 2.468690 3.759750 18 H 4.540439 3.327262 2.170618 2.823572 4.187923 19 H 4.080254 2.700540 2.178614 3.427420 4.603733 6 7 8 9 10 6 C 0.000000 7 H 2.159754 0.000000 8 H 3.413297 2.481946 0.000000 9 H 2.159747 4.308602 4.985415 0.000000 10 H 1.088486 2.485361 4.308834 2.487767 0.000000 11 O 4.451023 5.740120 4.784796 3.723673 5.338315 12 S 4.910850 5.574017 4.059734 4.877970 5.896357 13 O 6.321571 6.848631 5.023576 6.226840 7.329251 14 C 3.805341 5.359087 4.625059 2.790579 4.688332 15 H 4.090935 5.924535 5.551543 2.507687 4.786733 16 H 4.566219 5.979152 4.937321 3.606382 5.489132 17 C 4.269896 4.668622 2.772969 4.624461 5.354093 18 H 4.886316 5.461079 3.582414 4.929326 5.965533 19 H 4.858967 4.774254 2.487139 5.553154 5.926619 11 12 13 14 15 11 O 0.000000 12 S 1.684091 0.000000 13 O 2.732579 1.455528 0.000000 14 C 1.443964 2.736027 3.788171 0.000000 15 H 2.002022 3.593582 4.610762 1.106834 0.000000 16 H 2.093194 3.068265 3.780716 1.104116 1.802297 17 C 2.665039 1.880885 2.650359 2.738049 3.837142 18 H 2.934622 2.481440 2.872369 2.735086 3.812063 19 H 3.643609 2.469005 2.887632 3.837473 4.933937 16 17 18 19 16 H 0.000000 17 C 2.738606 0.000000 18 H 2.290466 1.104152 0.000000 19 H 3.791764 1.100721 1.750002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1917999 0.7313854 0.6075485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9599097480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693578744983E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000896746 -0.000012744 0.002518816 2 6 0.000514332 -0.000561879 -0.000662716 3 6 0.001756221 -0.000649827 -0.005059405 4 6 0.002456455 -0.000383290 -0.004415627 5 6 0.000964744 -0.000049553 0.000187491 6 6 -0.000417078 -0.000038526 0.002699125 7 1 -0.000204022 0.000025224 0.000454772 8 1 -0.000027093 -0.000042149 0.000060646 9 1 0.000021631 -0.000007907 0.000174730 10 1 -0.000128830 0.000023014 0.000448936 11 8 0.005299331 0.003593441 0.002499610 12 16 -0.008763813 -0.007422424 0.003300726 13 8 -0.002037473 0.007140821 0.003760884 14 6 0.000968287 0.001191725 -0.001983102 15 1 -0.000017959 0.000075040 -0.000199312 16 1 -0.000212223 0.000177604 -0.000048268 17 6 0.000877424 -0.002326576 -0.003248665 18 1 -0.000140227 -0.000481770 -0.000098606 19 1 -0.000012961 -0.000250223 -0.000390036 ------------------------------------------------------------------- Cartesian Forces: Max 0.008763813 RMS 0.002495032 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 = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003272157 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26823 NET REACTION COORDINATE UP TO THIS POINT = 4.84025 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789403 -1.115847 -0.402626 2 6 0 -1.589258 -1.547773 0.166634 3 6 0 -0.621172 -0.606732 0.546087 4 6 0 -0.902276 0.770790 0.422389 5 6 0 -2.131861 1.196401 -0.092146 6 6 0 -3.061820 0.251292 -0.534133 7 1 0 -3.515529 -1.848667 -0.753208 8 1 0 -1.390946 -2.611585 0.279707 9 1 0 -2.346496 2.259823 -0.187823 10 1 0 -3.995291 0.578222 -0.988806 11 8 0 1.265698 1.334277 -0.343776 12 16 0 1.816557 -0.257811 -0.481957 13 8 0 3.187123 -0.570507 -0.102422 14 6 0 0.261832 1.699444 0.624679 15 1 0 0.046016 2.753813 0.365117 16 1 0 0.690863 1.656975 1.641456 17 6 0 0.769823 -0.987815 0.883383 18 1 0 1.102474 -0.605596 1.865010 19 1 0 0.943213 -2.074650 0.928732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396770 0.000000 3 C 2.420843 1.402403 0.000000 4 C 2.793081 2.431684 1.411342 0.000000 5 C 2.423892 2.809248 2.437378 1.399204 0.000000 6 C 1.400206 2.428199 2.803541 2.418355 1.397643 7 H 1.089583 2.155729 3.407033 3.882354 3.409396 8 H 2.158353 1.088030 2.164012 3.420470 3.897176 9 H 3.411372 3.898312 3.425274 2.162255 1.089077 10 H 2.160473 3.412315 3.891618 3.405187 2.158360 11 O 4.738188 4.088705 2.849500 2.367412 3.409654 12 S 4.685871 3.699223 2.668547 3.044325 4.225718 13 O 6.008859 4.882751 3.863287 4.335630 5.604789 14 C 4.276827 3.765734 2.470692 1.502819 2.548854 15 H 4.858323 4.606209 3.430911 2.198845 2.716205 16 H 4.896843 4.200531 2.836483 2.193066 3.344440 17 C 3.786595 2.528349 1.481168 2.470045 3.760615 18 H 4.533126 3.319276 2.170371 2.827475 4.187908 19 H 4.077284 2.696628 2.179106 3.429102 4.604134 6 7 8 9 10 6 C 0.000000 7 H 2.159554 0.000000 8 H 3.413242 2.482500 0.000000 9 H 2.160050 4.308827 4.986208 0.000000 10 H 1.088567 2.485049 4.308898 2.487546 0.000000 11 O 4.465032 5.758377 4.797533 3.732144 5.354035 12 S 4.905148 5.570955 4.050736 4.874013 5.893507 13 O 6.317517 6.854397 5.027001 6.216027 7.327505 14 C 3.806133 5.362473 4.629865 2.788827 4.688664 15 H 4.090221 5.926051 5.555146 2.504771 4.785234 16 H 4.559798 5.976427 4.940536 3.596559 5.481061 17 C 4.269219 4.667305 2.769473 4.626670 5.353866 18 H 4.881750 5.452177 3.571319 4.931545 5.960947 19 H 4.856982 4.770783 2.481499 5.554866 5.924821 11 12 13 14 15 11 O 0.000000 12 S 1.690351 0.000000 13 O 2.716308 1.456117 0.000000 14 C 1.441874 2.733617 3.773417 0.000000 15 H 2.001309 3.594750 4.597417 1.107088 0.000000 16 H 2.091821 3.072861 3.772810 1.104403 1.802199 17 C 2.672812 1.868880 2.643728 2.747060 3.846073 18 H 2.944229 2.477725 2.866667 2.749238 3.827716 19 H 3.652952 2.460422 2.891514 3.847143 4.943347 16 17 18 19 16 H 0.000000 17 C 2.752421 0.000000 18 H 2.310547 1.104689 0.000000 19 H 3.807450 1.101513 1.749313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958306 0.7332091 0.6077261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0412212229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000035 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704700160962E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001133300 -0.000057771 0.002267842 2 6 0.000162010 -0.000501664 -0.000869034 3 6 0.001018247 -0.000613277 -0.003789926 4 6 0.001971352 -0.000343030 -0.003685102 5 6 0.000811074 -0.000091223 -0.000131712 6 6 -0.000645852 -0.000007553 0.002575269 7 1 -0.000211107 0.000029509 0.000418584 8 1 -0.000020356 -0.000040041 -0.000018171 9 1 0.000037334 -0.000009640 0.000084559 10 1 -0.000142480 0.000023425 0.000448035 11 8 0.005155943 0.002452610 0.002322930 12 16 -0.005954351 -0.005314457 0.001364999 13 8 -0.001555252 0.006616206 0.003409986 14 6 0.000908283 0.000749338 -0.001823175 15 1 0.000017967 0.000036875 -0.000212477 16 1 -0.000178183 0.000137793 -0.000059117 17 6 -0.000022494 -0.002433281 -0.001974860 18 1 -0.000137646 -0.000400418 -0.000059462 19 1 -0.000081187 -0.000233401 -0.000269168 ------------------------------------------------------------------- Cartesian Forces: Max 0.006616206 RMS 0.001988284 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003176761 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26854 NET REACTION COORDINATE UP TO THIS POINT = 5.10878 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793711 -1.115971 -0.395281 2 6 0 -1.589247 -1.549435 0.163586 3 6 0 -0.618579 -0.608801 0.534821 4 6 0 -0.896232 0.769534 0.410865 5 6 0 -2.129324 1.196094 -0.093008 6 6 0 -3.064415 0.251315 -0.525547 7 1 0 -3.524840 -1.847825 -0.737386 8 1 0 -1.391930 -2.613307 0.277814 9 1 0 -2.344720 2.259613 -0.186033 10 1 0 -4.001937 0.579443 -0.971125 11 8 0 1.278482 1.339442 -0.338132 12 16 0 1.810238 -0.263633 -0.480868 13 8 0 3.184013 -0.554319 -0.094068 14 6 0 0.264768 1.701292 0.618688 15 1 0 0.047180 2.754855 0.356284 16 1 0 0.684459 1.661888 1.639806 17 6 0 0.769007 -0.995748 0.877591 18 1 0 1.097361 -0.620134 1.863534 19 1 0 0.939414 -2.083663 0.919142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.419403 1.401714 0.000000 4 C 2.793819 2.432906 1.411476 0.000000 5 C 2.424547 2.809885 2.436014 1.398698 0.000000 6 C 1.399901 2.427700 2.801124 2.417941 1.397889 7 H 1.089585 2.155761 3.405884 3.883121 3.410005 8 H 2.158717 1.088029 2.163832 3.421554 3.897794 9 H 3.411736 3.898951 3.424470 2.162115 1.089092 10 H 2.160055 3.411856 3.889333 3.404619 2.158247 11 O 4.755531 4.101365 2.855965 2.369635 3.419616 12 S 4.682964 3.691220 2.655168 3.031106 4.219169 13 O 6.011603 4.882689 3.854631 4.319253 5.594238 14 C 4.280117 3.769842 2.474645 1.503092 2.548217 15 H 4.859919 4.608898 3.433554 2.198751 2.714548 16 H 4.894461 4.202566 2.841642 2.192071 3.337211 17 C 3.785184 2.525417 1.480748 2.471250 3.761191 18 H 4.526427 3.312294 2.170267 2.831226 4.187868 19 H 4.074354 2.692655 2.179510 3.430550 4.604172 6 7 8 9 10 6 C 0.000000 7 H 2.159457 0.000000 8 H 3.413013 2.483123 0.000000 9 H 2.160206 4.309027 4.986814 0.000000 10 H 1.088648 2.484731 4.308786 2.487108 0.000000 11 O 4.481060 5.778406 4.809856 3.741316 5.372253 12 S 4.901981 5.571223 4.043569 4.870049 5.893430 13 O 6.314910 6.862633 5.031599 6.204319 7.327519 14 C 3.807252 5.366218 4.634286 2.787244 4.689437 15 H 4.089911 5.927909 5.558270 2.502111 4.784327 16 H 4.553299 5.973887 4.944058 3.587045 5.472746 17 C 4.268383 4.665973 2.765118 4.628603 5.353586 18 H 4.877245 5.443965 3.561435 4.933720 5.956267 19 H 4.854884 4.767522 2.475276 5.556167 5.923023 11 12 13 14 15 11 O 0.000000 12 S 1.694989 0.000000 13 O 2.697582 1.456493 0.000000 14 C 1.440158 2.731013 3.757366 0.000000 15 H 2.000428 3.594505 4.581831 1.107337 0.000000 16 H 2.090233 3.077705 3.763731 1.104706 1.802257 17 C 2.681541 1.861603 2.640311 2.755960 3.854844 18 H 2.952977 2.476188 2.861932 2.762584 3.842555 19 H 3.662424 2.455783 2.898916 3.856333 4.952186 16 17 18 19 16 H 0.000000 17 C 2.766071 0.000000 18 H 2.329843 1.104982 0.000000 19 H 3.822762 1.101963 1.748926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002775 0.7344024 0.6075910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0897961745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713979466955E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001321179 -0.000035871 0.002023044 2 6 -0.000173114 -0.000431673 -0.000895803 3 6 0.000508636 -0.000610130 -0.002850226 4 6 0.001528007 -0.000365749 -0.003055121 5 6 0.000662369 -0.000127115 -0.000347154 6 6 -0.000833154 0.000056078 0.002410180 7 1 -0.000208533 0.000034997 0.000370081 8 1 -0.000029414 -0.000037987 -0.000067472 9 1 0.000052583 -0.000008856 0.000011371 10 1 -0.000143671 0.000030379 0.000429203 11 8 0.004678925 0.001584970 0.002082949 12 16 -0.003783871 -0.003821602 0.000513260 13 8 -0.001050008 0.005941755 0.003015635 14 6 0.000814902 0.000365392 -0.001664549 15 1 0.000036169 0.000005348 -0.000207396 16 1 -0.000152145 0.000099923 -0.000066705 17 6 -0.000367763 -0.002161129 -0.001443094 18 1 -0.000123026 -0.000321678 -0.000050027 19 1 -0.000095716 -0.000197052 -0.000208177 ------------------------------------------------------------------- Cartesian Forces: Max 0.005941755 RMS 0.001617206 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003643663 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 5.37758 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799435 -1.115950 -0.387469 2 6 0 -1.590445 -1.551116 0.160117 3 6 0 -0.617160 -0.611258 0.524562 4 6 0 -0.890743 0.767921 0.399513 5 6 0 -2.126904 1.195649 -0.094682 6 6 0 -3.068136 0.251629 -0.516120 7 1 0 -3.535748 -1.846597 -0.720905 8 1 0 -1.393725 -2.615153 0.273968 9 1 0 -2.341984 2.259344 -0.186777 10 1 0 -4.009964 0.581306 -0.951535 11 8 0 1.291869 1.343314 -0.332265 12 16 0 1.805686 -0.268609 -0.480399 13 8 0 3.181853 -0.537322 -0.085326 14 6 0 0.267739 1.702137 0.612271 15 1 0 0.049014 2.754844 0.346380 16 1 0 0.677945 1.666013 1.637697 17 6 0 0.767249 -1.003811 0.872103 18 1 0 1.091984 -0.633987 1.861649 19 1 0 0.934899 -2.092554 0.909843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418438 1.401227 0.000000 4 C 2.794891 2.434097 1.411602 0.000000 5 C 2.425183 2.810236 2.434688 1.398311 0.000000 6 C 1.399651 2.427088 2.799085 2.417846 1.398106 7 H 1.089579 2.155856 3.405203 3.884211 3.410609 8 H 2.158965 1.088042 2.163664 3.422563 3.898161 9 H 3.412059 3.899327 3.423649 2.161984 1.089122 10 H 2.159682 3.411314 3.887440 3.404363 2.158130 11 O 4.773866 4.114353 2.863371 2.372840 3.430198 12 S 4.683350 3.686298 2.645287 3.019830 4.214036 13 O 6.016802 4.884961 3.848367 4.304041 5.584459 14 C 4.283533 3.773718 2.478414 1.503365 2.547672 15 H 4.861610 4.611270 3.436013 2.198598 2.712978 16 H 4.892115 4.204611 2.846459 2.190993 3.330099 17 C 3.784222 2.522932 1.480362 2.472107 3.761439 18 H 4.520394 3.306321 2.170136 2.834501 4.187606 19 H 4.072104 2.689350 2.179809 3.431578 4.603910 6 7 8 9 10 6 C 0.000000 7 H 2.159432 0.000000 8 H 3.412672 2.483690 0.000000 9 H 2.160251 4.309189 4.987203 0.000000 10 H 1.088720 2.484508 4.308586 2.486528 0.000000 11 O 4.498358 5.799350 4.821762 3.750355 5.391992 12 S 4.901640 5.574838 4.038759 4.866203 5.896279 13 O 6.314301 6.873451 5.038094 6.192286 7.329657 14 C 3.808583 5.370045 4.638308 2.785608 4.690468 15 H 4.089819 5.929830 5.560900 2.499330 4.783738 16 H 4.546706 5.971318 4.947721 3.577809 5.464173 17 C 4.267724 4.665164 2.761158 4.629982 5.353504 18 H 4.872853 5.436535 3.553096 4.935539 5.951538 19 H 4.853128 4.765137 2.469805 5.556937 5.921649 11 12 13 14 15 11 O 0.000000 12 S 1.698307 0.000000 13 O 2.677650 1.456751 0.000000 14 C 1.438661 2.728195 3.740839 0.000000 15 H 1.999416 3.593150 4.565020 1.107579 0.000000 16 H 2.088489 3.082352 3.754071 1.105021 1.802389 17 C 2.689744 1.856916 2.639052 2.763906 3.862607 18 H 2.960225 2.475492 2.857903 2.774491 3.855905 19 H 3.670892 2.453124 2.908248 3.864367 4.959794 16 17 18 19 16 H 0.000000 17 C 2.778861 0.000000 18 H 2.347676 1.105180 0.000000 19 H 3.837006 1.102221 1.748722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2057837 0.7349285 0.6071118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1132865364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000354 -0.000194 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721793983499E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001428736 0.000022940 0.001821549 2 6 -0.000437923 -0.000357483 -0.000813101 3 6 0.000194741 -0.000607127 -0.002235561 4 6 0.001142422 -0.000399647 -0.002537183 5 6 0.000505070 -0.000143506 -0.000460537 6 6 -0.000951174 0.000133381 0.002201954 7 1 -0.000200559 0.000040665 0.000326711 8 1 -0.000045949 -0.000033775 -0.000086142 9 1 0.000059600 -0.000007868 -0.000034878 10 1 -0.000135688 0.000037868 0.000396667 11 8 0.003998161 0.000965859 0.001790279 12 16 -0.002059049 -0.002743882 0.000212575 13 8 -0.000574187 0.005169605 0.002642803 14 6 0.000668570 0.000088018 -0.001484709 15 1 0.000039333 -0.000016262 -0.000188996 16 1 -0.000132443 0.000067674 -0.000069983 17 6 -0.000447158 -0.001799418 -0.001250544 18 1 -0.000107709 -0.000257226 -0.000052519 19 1 -0.000087321 -0.000159816 -0.000178385 ------------------------------------------------------------------- Cartesian Forces: Max 0.005169605 RMS 0.001325155 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004421057 at pt 72 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 5.64647 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806556 -1.115623 -0.379071 2 6 0 -1.592926 -1.552756 0.156553 3 6 0 -0.616632 -0.614112 0.514759 4 6 0 -0.885948 0.765888 0.388303 5 6 0 -2.124778 1.195124 -0.096978 6 6 0 -3.072962 0.252347 -0.506037 7 1 0 -3.548214 -1.844864 -0.703597 8 1 0 -1.396793 -2.617065 0.269028 9 1 0 -2.338550 2.259087 -0.189519 10 1 0 -4.019141 0.583914 -0.930594 11 8 0 1.305087 1.346021 -0.326447 12 16 0 1.803097 -0.272799 -0.480140 13 8 0 3.180919 -0.520076 -0.076210 14 6 0 0.270454 1.702051 0.605574 15 1 0 0.051047 2.753901 0.335927 16 1 0 0.671196 1.669228 1.635184 17 6 0 0.765082 -1.011691 0.866166 18 1 0 1.086366 -0.647247 1.859026 19 1 0 0.930265 -2.101097 0.900015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417894 1.400898 0.000000 4 C 2.796012 2.435084 1.411709 0.000000 5 C 2.425686 2.810336 2.433529 1.398013 0.000000 6 C 1.399441 2.426505 2.797559 2.417975 1.398289 7 H 1.089572 2.156000 3.404896 3.885349 3.411112 8 H 2.159118 1.088060 2.163529 3.423384 3.898296 9 H 3.412276 3.899470 3.422906 2.161846 1.089165 10 H 2.159390 3.410830 3.886049 3.404335 2.158032 11 O 4.792501 4.127309 2.871019 2.376564 3.440843 12 S 4.687159 3.684649 2.638447 3.010651 4.210678 13 O 6.024637 4.889806 3.844409 4.290557 5.576089 14 C 4.286818 3.777244 2.481891 1.503620 2.547094 15 H 4.863160 4.613254 3.438210 2.198385 2.711347 16 H 4.889517 4.206397 2.850876 2.189847 3.323045 17 C 3.783915 2.521211 1.480097 2.472658 3.761511 18 H 4.514786 3.301055 2.169873 2.837252 4.187090 19 H 4.070755 2.686988 2.180008 3.432212 4.603515 6 7 8 9 10 6 C 0.000000 7 H 2.159442 0.000000 8 H 3.412301 2.484131 0.000000 9 H 2.160220 4.309290 4.987388 0.000000 10 H 1.088778 2.484404 4.308372 2.485916 0.000000 11 O 4.516159 5.820526 4.833301 3.758794 5.412319 12 S 4.904324 5.581922 4.036846 4.862936 5.902145 13 O 6.316045 6.886937 5.046979 6.180706 7.334141 14 C 3.809955 5.373710 4.641955 2.783768 4.691552 15 H 4.089756 5.931604 5.563092 2.496219 4.783235 16 H 4.539945 5.968430 4.951290 3.568760 5.455307 17 C 4.267472 4.665067 2.758170 4.630874 5.353791 18 H 4.868552 5.429608 3.546033 4.936939 5.946758 19 H 4.851959 4.763822 2.465677 5.557287 5.920897 11 12 13 14 15 11 O 0.000000 12 S 1.700651 0.000000 13 O 2.657759 1.456949 0.000000 14 C 1.437320 2.725399 3.724713 0.000000 15 H 1.998370 3.591177 4.548064 1.107807 0.000000 16 H 2.086691 3.086626 3.744414 1.105336 1.802545 17 C 2.696801 1.853638 2.639323 2.770733 3.869196 18 H 2.966016 2.474997 2.854552 2.784970 3.867754 19 H 3.677951 2.451395 2.918576 3.871173 4.966108 16 17 18 19 16 H 0.000000 17 C 2.790615 0.000000 18 H 2.364007 1.105357 0.000000 19 H 3.850058 1.102378 1.748642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2125810 0.7347785 0.6062602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142603064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728386515479E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001459175 0.000088438 0.001664591 2 6 -0.000618908 -0.000282822 -0.000681342 3 6 0.000017396 -0.000587817 -0.001852691 4 6 0.000818713 -0.000416706 -0.002121714 5 6 0.000343015 -0.000139844 -0.000488091 6 6 -0.000998496 0.000203562 0.001966074 7 1 -0.000188613 0.000045874 0.000293685 8 1 -0.000062328 -0.000027979 -0.000083758 9 1 0.000057234 -0.000007427 -0.000055757 10 1 -0.000121909 0.000043036 0.000355467 11 8 0.003233261 0.000541464 0.001466653 12 16 -0.000678979 -0.001922096 0.000149759 13 8 -0.000164063 0.004351925 0.002329602 14 6 0.000495011 -0.000089813 -0.001294472 15 1 0.000033976 -0.000028590 -0.000164090 16 1 -0.000116941 0.000041772 -0.000069600 17 6 -0.000420748 -0.001474133 -0.001191351 18 1 -0.000095467 -0.000210338 -0.000058088 19 1 -0.000072981 -0.000128506 -0.000164877 ------------------------------------------------------------------- Cartesian Forces: Max 0.004351925 RMS 0.001090999 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005360923 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 5.91536 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.814969 -1.114900 -0.369951 2 6 0 -1.596652 -1.554291 0.153138 3 6 0 -0.616740 -0.617300 0.504926 4 6 0 -0.881946 0.763463 0.377192 5 6 0 -2.123141 1.194596 -0.099642 6 6 0 -3.078795 0.253520 -0.495503 7 1 0 -3.562165 -1.842580 -0.685130 8 1 0 -1.401355 -2.618965 0.263781 9 1 0 -2.334852 2.258905 -0.193487 10 1 0 -4.029203 0.587245 -0.908877 11 8 0 1.317445 1.347714 -0.320999 12 16 0 1.802663 -0.276176 -0.479860 13 8 0 3.181380 -0.503202 -0.066610 14 6 0 0.272659 1.701173 0.598736 15 1 0 0.052906 2.752211 0.325375 16 1 0 0.664152 1.671468 1.632313 17 6 0 0.762788 -1.019342 0.859319 18 1 0 1.080459 -0.660286 1.855502 19 1 0 0.925750 -2.109310 0.888966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.417691 1.400691 0.000000 4 C 2.796972 2.435773 1.411793 0.000000 5 C 2.425998 2.810243 2.432635 1.397788 0.000000 6 C 1.399264 2.426038 2.796587 2.418219 1.398430 7 H 1.089568 2.156164 3.404861 3.886331 3.411456 8 H 2.159197 1.088077 2.163431 3.423955 3.898242 9 H 3.412362 3.899430 3.422316 2.161702 1.089212 10 H 2.159190 3.410477 3.885187 3.404447 2.157965 11 O 4.810791 4.139855 2.878281 2.380365 3.451097 12 S 4.694471 3.686408 2.634326 3.003749 4.209474 13 O 6.035097 4.897210 3.842575 4.279254 5.569699 14 C 4.289763 3.780335 2.484985 1.503826 2.546410 15 H 4.864436 4.614832 3.440097 2.198124 2.709609 16 H 4.886430 4.207698 2.854846 2.188657 3.316033 17 C 3.784255 2.520282 1.479976 2.473053 3.761610 18 H 4.509288 3.296091 2.169421 2.839629 4.186433 19 H 4.070222 2.685517 2.180104 3.432565 4.603137 6 7 8 9 10 6 C 0.000000 7 H 2.159454 0.000000 8 H 3.411962 2.484412 0.000000 9 H 2.160146 4.309314 4.987396 0.000000 10 H 1.088819 2.484399 4.308189 2.485368 0.000000 11 O 4.533722 5.841332 4.844417 3.766404 5.432362 12 S 4.910137 5.592596 4.038241 4.860831 5.911025 13 O 6.320313 6.903036 5.058366 6.170425 7.341049 14 C 3.811207 5.377023 4.645224 2.781689 4.692521 15 H 4.089602 5.933125 5.564908 2.492781 4.782685 16 H 4.532972 5.964968 4.954495 3.559868 5.446171 17 C 4.267725 4.665647 2.756261 4.631488 5.354514 18 H 4.864325 5.422785 3.539690 4.938054 5.941950 19 H 4.851402 4.763434 2.462930 5.557385 5.920744 11 12 13 14 15 11 O 0.000000 12 S 1.702261 0.000000 13 O 2.639102 1.457112 0.000000 14 C 1.436114 2.722901 3.709800 0.000000 15 H 1.997366 3.589037 4.531966 1.108015 0.000000 16 H 2.084955 3.090437 3.735233 1.105637 1.802697 17 C 2.702545 1.851225 2.640707 2.776569 3.874744 18 H 2.970754 2.474476 2.851851 2.794368 3.878439 19 H 3.683539 2.450110 2.929262 3.876925 4.971306 16 17 18 19 16 H 0.000000 17 C 2.801376 0.000000 18 H 2.379118 1.105539 0.000000 19 H 3.862031 1.102482 1.748656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206404 0.7339656 0.6050211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0929024989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000437 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733961996423E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001426534 0.000140612 0.001537053 2 6 -0.000721949 -0.000211916 -0.000540855 3 6 -0.000076218 -0.000548943 -0.001606712 4 6 0.000555569 -0.000409022 -0.001784683 5 6 0.000188750 -0.000124123 -0.000454100 6 6 -0.000990600 0.000252836 0.001726894 7 1 -0.000172923 0.000049940 0.000268715 8 1 -0.000073941 -0.000021784 -0.000071145 9 1 0.000048222 -0.000007191 -0.000058688 10 1 -0.000105984 0.000045122 0.000311037 11 8 0.002487345 0.000263182 0.001130864 12 16 0.000388493 -0.001270931 0.000169808 13 8 0.000156748 0.003542344 0.002096400 14 6 0.000326114 -0.000191616 -0.001110977 15 1 0.000025478 -0.000033728 -0.000137897 16 1 -0.000103119 0.000021741 -0.000066612 17 6 -0.000360511 -0.001213722 -0.001183647 18 1 -0.000085613 -0.000179188 -0.000064323 19 1 -0.000059327 -0.000103616 -0.000161131 ------------------------------------------------------------------- Cartesian Forces: Max 0.003542344 RMS 0.000909415 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006371526 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 6.18420 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824456 -1.113773 -0.360078 2 6 0 -1.601467 -1.555665 0.150040 3 6 0 -0.617292 -0.620695 0.494792 4 6 0 -0.878806 0.760752 0.366239 5 6 0 -2.122165 1.194126 -0.102385 6 6 0 -3.085469 0.255121 -0.484721 7 1 0 -3.577347 -1.839792 -0.665376 8 1 0 -1.407350 -2.620764 0.258786 9 1 0 -2.331351 2.258831 -0.197897 10 1 0 -4.039858 0.591165 -0.886954 11 8 0 1.328382 1.348566 -0.316290 12 16 0 1.804473 -0.278665 -0.479461 13 8 0 3.183241 -0.487364 -0.056326 14 6 0 0.274199 1.699668 0.591885 15 1 0 0.054357 2.749989 0.315114 16 1 0 0.656925 1.672701 1.629107 17 6 0 0.760524 -1.026775 0.851278 18 1 0 1.074305 -0.673526 1.850978 19 1 0 0.921438 -2.117251 0.876097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396849 0.000000 3 C 2.417747 1.400580 0.000000 4 C 2.797665 2.436138 1.411847 0.000000 5 C 2.426111 2.810016 2.432044 1.397627 0.000000 6 C 1.399119 2.425722 2.796139 2.418502 1.398522 7 H 1.089567 2.156324 3.405013 3.887053 3.411623 8 H 2.159213 1.088092 2.163370 3.424261 3.898050 9 H 3.412318 3.899252 3.421913 2.161567 1.089256 10 H 2.159077 3.410275 3.884814 3.404629 2.157929 11 O 4.828156 4.151630 2.884700 2.383915 3.460618 12 S 4.705171 3.691535 2.632698 2.999264 4.210675 13 O 6.047899 4.906862 3.842599 4.270432 5.565687 14 C 4.292242 3.782928 2.487623 1.503962 2.545613 15 H 4.865399 4.616022 3.441644 2.197834 2.707816 16 H 4.882756 4.208363 2.858315 2.187455 3.309145 17 C 3.785106 2.520012 1.479987 2.473443 3.761884 18 H 4.503656 3.291067 2.168763 2.841874 4.185830 19 H 4.070236 2.684696 2.180084 3.432746 4.602844 6 7 8 9 10 6 C 0.000000 7 H 2.159454 0.000000 8 H 3.411686 2.484528 0.000000 9 H 2.160050 4.309264 4.987263 0.000000 10 H 1.088841 2.484464 4.308051 2.484936 0.000000 11 O 4.550392 5.861200 4.854949 3.773094 5.451358 12 S 4.918992 5.606752 4.043049 4.860370 5.922740 13 O 6.327048 6.921385 5.071906 6.162171 7.350260 14 C 3.812239 5.379860 4.648086 2.779444 4.693275 15 H 4.089329 5.934369 5.566395 2.489180 4.782059 16 H 4.525849 5.960816 4.957102 3.551237 5.436916 17 C 4.268467 4.666729 2.755273 4.632026 5.355636 18 H 4.860205 5.415726 3.533473 4.939139 5.937203 19 H 4.851317 4.763633 2.461271 5.557355 5.921007 11 12 13 14 15 11 O 0.000000 12 S 1.703281 0.000000 13 O 2.622733 1.457259 0.000000 14 C 1.435046 2.720904 3.696730 0.000000 15 H 1.996446 3.587060 4.517559 1.108200 0.000000 16 H 2.083384 3.093664 3.726774 1.105909 1.802836 17 C 2.707014 1.849423 2.642777 2.781598 3.879445 18 H 2.974972 2.473865 2.849574 2.803129 3.888397 19 H 3.687721 2.449018 2.939677 3.881825 4.975597 16 17 18 19 16 H 0.000000 17 C 2.811214 0.000000 18 H 2.393369 1.105732 0.000000 19 H 3.873078 1.102564 1.748744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297545 0.7325417 0.6034101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0497020087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000023 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738719094157E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001347146 0.000171017 0.001422110 2 6 -0.000760275 -0.000149370 -0.000415556 3 6 -0.000122991 -0.000495273 -0.001431184 4 6 0.000350794 -0.000380308 -0.001504520 5 6 0.000055830 -0.000104560 -0.000382868 6 6 -0.000946946 0.000276377 0.001507841 7 1 -0.000154265 0.000052234 0.000247527 8 1 -0.000079171 -0.000016005 -0.000056240 9 1 0.000036278 -0.000006738 -0.000051570 10 1 -0.000091000 0.000044452 0.000268465 11 8 0.001834668 0.000092687 0.000801495 12 16 0.001155855 -0.000756019 0.000197611 13 8 0.000375861 0.002795035 0.001948097 14 6 0.000185792 -0.000240943 -0.000948273 15 1 0.000017100 -0.000033953 -0.000113715 16 1 -0.000089157 0.000006911 -0.000061876 17 6 -0.000296313 -0.001012270 -0.001193526 18 1 -0.000076705 -0.000159708 -0.000070940 19 1 -0.000048210 -0.000083565 -0.000162879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795035 RMS 0.000776971 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007322903 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26879 NET REACTION COORDINATE UP TO THIS POINT = 6.45299 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834664 -1.112313 -0.349585 2 6 0 -1.607102 -1.556837 0.147336 3 6 0 -0.618151 -0.624134 0.484331 4 6 0 -0.876534 0.757907 0.355609 5 6 0 -2.121945 1.193747 -0.104915 6 6 0 -3.092754 0.257053 -0.473867 7 1 0 -3.593281 -1.836631 -0.644577 8 1 0 -1.414454 -2.622394 0.254325 9 1 0 -2.328419 2.258871 -0.202080 10 1 0 -4.050797 0.595461 -0.865303 11 8 0 1.337557 1.348774 -0.312686 12 16 0 1.808401 -0.280216 -0.478953 13 8 0 3.186296 -0.473140 -0.045125 14 6 0 0.275063 1.697712 0.585128 15 1 0 0.055318 2.747452 0.305448 16 1 0 0.649803 1.672955 1.625567 17 6 0 0.758377 -1.033978 0.841927 18 1 0 1.068071 -0.687268 1.845409 19 1 0 0.917358 -2.124937 0.861042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396939 0.000000 3 C 2.417987 1.400544 0.000000 4 C 2.798088 2.436216 1.411868 0.000000 5 C 2.426056 2.809699 2.431728 1.397529 0.000000 6 C 1.399007 2.425541 2.796121 2.418784 1.398568 7 H 1.089567 2.156459 3.405287 3.887507 3.411635 8 H 2.159177 1.088105 2.163340 3.424332 3.897760 9 H 3.412173 3.898976 3.421680 2.161453 1.089294 10 H 2.159036 3.410200 3.884840 3.404844 2.157918 11 O 4.844144 4.162356 2.890051 2.387035 3.469200 12 S 4.718810 3.699684 2.633316 2.997177 4.214273 13 O 6.062441 4.918141 3.844079 4.264113 5.564127 14 C 4.294221 3.785010 2.489772 1.504024 2.544757 15 H 4.866091 4.616876 3.442841 2.197533 2.706079 16 H 4.878570 4.208366 2.861249 2.186278 3.302543 17 C 3.786261 2.520184 1.480093 2.473923 3.762383 18 H 4.497777 3.285750 2.167917 2.844209 4.185473 19 H 4.070465 2.684216 2.179933 3.432827 4.602618 6 7 8 9 10 6 C 0.000000 7 H 2.159439 0.000000 8 H 3.411476 2.484499 0.000000 9 H 2.159943 4.309155 4.987022 0.000000 10 H 1.088847 2.484574 4.307953 2.484630 0.000000 11 O 4.565686 5.879635 4.864693 3.778873 5.468750 12 S 4.930518 5.623880 4.050961 4.861780 5.936858 13 O 6.335888 6.941262 5.086832 6.156346 7.361394 14 C 3.813026 5.382178 4.650507 2.777178 4.693802 15 H 4.088982 5.935371 5.567592 2.485658 4.781412 16 H 4.518754 5.956048 4.958980 3.543077 5.427805 17 C 4.269577 4.668069 2.754911 4.632614 5.357039 18 H 4.856259 5.408259 3.526924 4.940454 5.932636 19 H 4.851480 4.764018 2.460267 5.557253 5.921435 11 12 13 14 15 11 O 0.000000 12 S 1.703804 0.000000 13 O 2.609367 1.457402 0.000000 14 C 1.434127 2.719484 3.685796 0.000000 15 H 1.995627 3.585438 4.505346 1.108360 0.000000 16 H 2.082048 3.096164 3.718970 1.106145 1.802961 17 C 2.710367 1.848089 2.645032 2.785978 3.883467 18 H 2.979172 2.473144 2.847253 2.811636 3.898006 19 H 3.690646 2.447966 2.949178 3.886041 4.979153 16 17 18 19 16 H 0.000000 17 C 2.820172 0.000000 18 H 2.407059 1.105936 0.000000 19 H 3.883306 1.102647 1.748881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2395868 0.7306146 0.6014876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9872303611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742845785203E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.92D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001238005 0.000180952 0.001309194 2 6 -0.000749770 -0.000098761 -0.000317395 3 6 -0.000144268 -0.000434913 -0.001289756 4 6 0.000200872 -0.000339267 -0.001269037 5 6 -0.000046605 -0.000085719 -0.000293946 6 6 -0.000883772 0.000277423 0.001323710 7 1 -0.000134472 0.000052364 0.000227006 8 1 -0.000078604 -0.000011134 -0.000043478 9 1 0.000024419 -0.000005896 -0.000040116 10 1 -0.000078538 0.000041838 0.000231418 11 8 0.001311982 -0.000003746 0.000496382 12 16 0.001649122 -0.000364928 0.000203490 13 8 0.000493784 0.002155224 0.001872445 14 6 0.000085184 -0.000256695 -0.000814300 15 1 0.000010360 -0.000031326 -0.000093237 16 1 -0.000074573 -0.000003443 -0.000056222 17 6 -0.000239348 -0.000857737 -0.001202298 18 1 -0.000068012 -0.000147448 -0.000077573 19 1 -0.000039758 -0.000066788 -0.000166285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155224 RMS 0.000685154 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008100305 at pt 36 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 6.72181 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845179 -1.110633 -0.338733 2 6 0 -1.613220 -1.557799 0.145002 3 6 0 -0.619209 -0.627471 0.473670 4 6 0 -0.875040 0.755080 0.345493 5 6 0 -2.122460 1.193470 -0.106978 6 6 0 -3.100388 0.259187 -0.463049 7 1 0 -3.609380 -1.833262 -0.623260 8 1 0 -1.422192 -2.623816 0.250411 9 1 0 -2.326266 2.259010 -0.205541 10 1 0 -4.061748 0.599911 -0.844194 11 8 0 1.344900 1.348529 -0.310459 12 16 0 1.814099 -0.280876 -0.478404 13 8 0 3.190156 -0.460831 -0.032817 14 6 0 0.275373 1.695478 0.578518 15 1 0 0.055832 2.744789 0.296542 16 1 0 0.643158 1.672339 1.621679 17 6 0 0.756390 -1.040925 0.831337 18 1 0 1.061983 -0.701615 1.838831 19 1 0 0.913516 -2.132345 0.843778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397025 0.000000 3 C 2.418343 1.400568 0.000000 4 C 2.798303 2.436087 1.411853 0.000000 5 C 2.425886 2.809324 2.431613 1.397487 0.000000 6 C 1.398926 2.425455 2.796400 2.419054 1.398576 7 H 1.089565 2.156562 3.405629 3.887752 3.411537 8 H 2.159098 1.088115 2.163335 3.424231 3.897406 9 H 3.411965 3.898634 3.421570 2.161365 1.089324 10 H 2.159049 3.410207 3.885139 3.405076 2.157925 11 O 4.858501 4.171889 2.894332 2.389684 3.476784 12 S 4.734646 3.710213 2.635823 2.997246 4.219970 13 O 6.077919 4.930252 3.846500 4.259974 5.564719 14 C 4.295748 3.786626 2.491458 1.504028 2.543918 15 H 4.866592 4.617463 3.443718 2.197239 2.704510 16 H 4.874079 4.207804 2.863673 2.185164 3.296394 17 C 3.787508 2.520568 1.480251 2.474519 3.763075 18 H 4.491658 3.280064 2.166926 2.846766 4.185474 19 H 4.070628 2.683800 2.179649 3.432848 4.602404 6 7 8 9 10 6 C 0.000000 7 H 2.159417 0.000000 8 H 3.411315 2.484364 0.000000 9 H 2.159830 4.309009 4.986705 0.000000 10 H 1.088842 2.484709 4.307880 2.484429 0.000000 11 O 4.579360 5.896315 4.873489 3.783839 5.484263 12 S 4.944096 5.643138 4.061295 4.864987 5.952744 13 O 6.346217 6.961744 5.102204 6.152908 7.373847 14 C 3.813602 5.384012 4.652492 2.775039 4.694145 15 H 4.088633 5.936191 5.568537 2.482430 4.780821 16 H 4.511899 5.950888 4.960141 3.535590 5.419112 17 C 4.270885 4.669432 2.754857 4.633298 5.358563 18 H 4.852538 5.400384 3.519810 4.942164 5.928340 19 H 4.851664 4.764267 2.459504 5.557090 5.921801 11 12 13 14 15 11 O 0.000000 12 S 1.703912 0.000000 13 O 2.599200 1.457555 0.000000 14 C 1.433367 2.718591 3.676868 0.000000 15 H 1.994915 3.584228 4.495382 1.108495 0.000000 16 H 2.080974 3.097822 3.711465 1.106339 1.803078 17 C 2.712846 1.847118 2.646977 2.789838 3.886955 18 H 2.983719 2.472303 2.844322 2.820142 3.907517 19 H 3.692538 2.446865 2.957274 3.889706 4.982120 16 17 18 19 16 H 0.000000 17 C 2.828297 0.000000 18 H 2.420377 1.106148 0.000000 19 H 3.892793 1.102742 1.749046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2497599 0.7283372 0.5993517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9104660459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000052 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746500297910E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.86D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001114947 0.000177119 0.001195367 2 6 -0.000706962 -0.000061168 -0.000249417 3 6 -0.000150603 -0.000375501 -0.001167075 4 6 0.000098654 -0.000294634 -0.001072042 5 6 -0.000116582 -0.000068926 -0.000200791 6 6 -0.000812167 0.000264105 0.001178027 7 1 -0.000115600 0.000050402 0.000206043 8 1 -0.000073996 -0.000007394 -0.000034547 9 1 0.000014386 -0.000004715 -0.000027562 10 1 -0.000068599 0.000038220 0.000201466 11 8 0.000919583 -0.000055791 0.000228388 12 16 0.001918443 -0.000087450 0.000186939 13 8 0.000525031 0.001646738 0.001844080 14 6 0.000023345 -0.000252778 -0.000710420 15 1 0.000005639 -0.000027515 -0.000076934 16 1 -0.000059917 -0.000010124 -0.000050634 17 6 -0.000192593 -0.000739276 -0.001199051 18 1 -0.000059568 -0.000138866 -0.000083387 19 1 -0.000033547 -0.000052446 -0.000168449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918443 RMS 0.000621356 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008690316 at pt 36 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.99070 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855632 -1.108837 -0.327811 2 6 0 -1.619500 -1.558571 0.142928 3 6 0 -0.620380 -0.630612 0.462977 4 6 0 -0.874167 0.752380 0.336025 5 6 0 -2.123598 1.193290 -0.108396 6 6 0 -3.108129 0.261415 -0.452295 7 1 0 -3.625131 -1.829825 -0.602014 8 1 0 -1.430104 -2.625033 0.246865 9 1 0 -2.324931 2.259231 -0.207957 10 1 0 -4.072507 0.604354 -0.823672 11 8 0 1.350557 1.347977 -0.309736 12 16 0 1.821099 -0.280784 -0.477890 13 8 0 3.194378 -0.450390 -0.019305 14 6 0 0.275320 1.693107 0.572051 15 1 0 0.056023 2.742134 0.288400 16 1 0 0.637316 1.671024 1.617426 17 6 0 0.754573 -1.047606 0.819711 18 1 0 1.056229 -0.716516 1.831357 19 1 0 0.909902 -2.139455 0.824581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397096 0.000000 3 C 2.418759 1.400635 0.000000 4 C 2.798394 2.435837 1.411804 0.000000 5 C 2.425657 2.808918 2.431615 1.397494 0.000000 6 C 1.398872 2.425419 2.796843 2.419314 1.398556 7 H 1.089559 2.156635 3.406001 3.887866 3.411376 8 H 2.158989 1.088124 2.163347 3.424023 3.897017 9 H 3.411729 3.898252 3.421526 2.161304 1.089347 10 H 2.159094 3.410250 3.885587 3.405318 2.157942 11 O 4.871169 4.180211 2.897670 2.391890 3.483420 12 S 4.751843 3.722348 2.639779 2.999057 4.227299 13 O 6.093550 4.942450 3.849345 4.257461 5.566911 14 C 4.296918 3.787862 2.492759 1.503993 2.543153 15 H 4.866973 4.617857 3.444331 2.196962 2.703166 16 H 4.869524 4.206857 2.865673 2.184142 3.290795 17 C 3.788685 2.520981 1.480419 2.475216 3.763890 18 H 4.485374 3.274046 2.165840 2.849579 4.185845 19 H 4.070556 2.683272 2.179249 3.432826 4.602147 6 7 8 9 10 6 C 0.000000 7 H 2.159396 0.000000 8 H 3.411184 2.484169 0.000000 9 H 2.159715 4.308849 4.986343 0.000000 10 H 1.088831 2.484855 4.307817 2.484300 0.000000 11 O 4.591385 5.911118 4.881259 3.788134 5.497884 12 S 4.959025 5.663599 4.073217 4.869713 5.969726 13 O 6.357338 6.981984 5.117202 6.151456 7.386956 14 C 3.814020 5.385443 4.654089 2.773123 4.694361 15 H 4.088331 5.936880 5.569271 2.479618 4.780331 16 H 4.505452 5.945613 4.960723 3.528869 5.411024 17 C 4.272236 4.670651 2.754858 4.634072 5.360073 18 H 4.849051 5.392206 3.512108 4.944301 5.924340 19 H 4.851717 4.764196 2.458692 5.556862 5.921961 11 12 13 14 15 11 O 0.000000 12 S 1.703686 0.000000 13 O 2.591940 1.457725 0.000000 14 C 1.432759 2.718098 3.669494 0.000000 15 H 1.994307 3.583396 4.487334 1.108606 0.000000 16 H 2.080150 3.098588 3.703762 1.106497 1.803188 17 C 2.714712 1.846419 2.648257 2.793300 3.890038 18 H 2.988819 2.471338 2.840327 2.828772 3.917064 19 H 3.693648 2.445684 2.963767 3.892942 4.984628 16 17 18 19 16 H 0.000000 17 C 2.835674 0.000000 18 H 2.433434 1.106366 0.000000 19 H 3.901622 1.102853 1.749219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2599580 0.7258698 0.5971102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8255567391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749799189616E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.95D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000990224 0.000166717 0.001082313 2 6 -0.000646891 -0.000035058 -0.000208714 3 6 -0.000147447 -0.000321792 -0.001058080 4 6 0.000033689 -0.000252415 -0.000908369 5 6 -0.000158414 -0.000054080 -0.000111481 6 6 -0.000738901 0.000245006 0.001066020 7 1 -0.000098893 0.000046930 0.000184930 8 1 -0.000067261 -0.000004737 -0.000029468 9 1 0.000006754 -0.000003367 -0.000015441 10 1 -0.000060409 0.000034380 0.000178324 11 8 0.000634891 -0.000085662 0.000002495 12 16 0.002026656 0.000092125 0.000160334 13 8 0.000494082 0.001268528 0.001835452 14 6 -0.000007964 -0.000238774 -0.000632877 15 1 0.000002728 -0.000023635 -0.000064506 16 1 -0.000046028 -0.000013986 -0.000045932 17 6 -0.000155558 -0.000648069 -0.001179452 18 1 -0.000051771 -0.000131800 -0.000087589 19 1 -0.000029040 -0.000040309 -0.000167959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026656 RMS 0.000574055 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009177430 at pt 36 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 7.25969 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865762 -1.106995 -0.317059 2 6 0 -1.625699 -1.559185 0.140964 3 6 0 -0.621595 -0.633524 0.452379 4 6 0 -0.873739 0.749859 0.327262 5 6 0 -2.125210 1.193206 -0.109061 6 6 0 -3.115795 0.263675 -0.441580 7 1 0 -3.640195 -1.826398 -0.581317 8 1 0 -1.437845 -2.626071 0.243419 9 1 0 -2.324335 2.259530 -0.209151 10 1 0 -4.082952 0.608714 -0.803627 11 8 0 1.354768 1.347192 -0.310532 12 16 0 1.828958 -0.280134 -0.477450 13 8 0 3.198587 -0.441520 -0.004600 14 6 0 0.275092 1.690695 0.565683 15 1 0 0.056026 2.739562 0.280910 16 1 0 0.632489 1.669202 1.612784 17 6 0 0.752916 -1.054039 0.807307 18 1 0 1.050903 -0.731853 1.823150 19 1 0 0.906487 -2.146270 0.803873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419193 1.400733 0.000000 4 C 2.798430 2.435536 1.411729 0.000000 5 C 2.425408 2.808501 2.431669 1.397538 0.000000 6 C 1.398842 2.425399 2.797350 2.419568 1.398520 7 H 1.089550 2.156684 3.406380 3.887916 3.411190 8 H 2.158860 1.088133 2.163371 3.423762 3.896613 9 H 3.411492 3.897853 3.421507 2.161267 1.089365 10 H 2.159157 3.410297 3.886091 3.405566 2.157964 11 O 4.882207 4.187369 2.900220 2.393707 3.489204 12 S 4.769677 3.735380 2.644745 3.002169 4.235786 13 O 6.108749 4.954201 3.852206 4.255979 5.570104 14 C 4.297821 3.788814 2.493768 1.503938 2.542483 15 H 4.867279 4.618117 3.444746 2.196708 2.702051 16 H 4.865113 4.205728 2.867370 2.183228 3.285761 17 C 3.789701 2.521308 1.480570 2.475985 3.764764 18 H 4.479006 3.267787 2.164701 2.852613 4.186524 19 H 4.070189 2.682552 2.178757 3.432772 4.601818 6 7 8 9 10 6 C 0.000000 7 H 2.159381 0.000000 8 H 3.411066 2.483951 0.000000 9 H 2.159600 4.308690 4.985959 0.000000 10 H 1.088817 2.485001 4.307753 2.484216 0.000000 11 O 4.601860 5.924074 4.887982 3.791891 5.509745 12 S 4.974696 5.684484 4.085960 4.875625 5.987247 13 O 6.368648 7.001388 5.131304 6.151438 7.400152 14 C 3.814326 5.386560 4.655370 2.771455 4.694490 15 H 4.088087 5.937463 5.569835 2.477238 4.779944 16 H 4.499506 5.940465 4.960929 3.522889 5.403616 17 C 4.273525 4.671642 2.754757 4.634912 5.361481 18 H 4.845766 5.383855 3.503923 4.946803 5.920604 19 H 4.851571 4.763757 2.457684 5.556573 5.921866 11 12 13 14 15 11 O 0.000000 12 S 1.703205 0.000000 13 O 2.587036 1.457915 0.000000 14 C 1.432288 2.717866 3.663112 0.000000 15 H 1.993798 3.582870 4.480680 1.108696 0.000000 16 H 2.079548 3.098472 3.695394 1.106623 1.803294 17 C 2.716192 1.845913 2.648713 2.796474 3.892834 18 H 2.994555 2.470259 2.835050 2.837578 3.926704 19 H 3.694202 2.444423 2.968758 3.895856 4.986795 16 17 18 19 16 H 0.000000 17 C 2.842418 0.000000 18 H 2.446301 1.106588 0.000000 19 H 3.909889 1.102979 1.749387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2699741 0.7233445 0.5948542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7381606213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000089 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752820488876E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000871688 0.000154859 0.000972808 2 6 -0.000580890 -0.000017515 -0.000189377 3 6 -0.000138448 -0.000275685 -0.000961013 4 6 -0.000005171 -0.000215392 -0.000772359 5 6 -0.000179074 -0.000040723 -0.000030073 6 6 -0.000667946 0.000225861 0.000979630 7 1 -0.000084657 0.000042735 0.000164396 8 1 -0.000059875 -0.000002931 -0.000027487 9 1 0.000001390 -0.000002035 -0.000004377 10 1 -0.000053271 0.000030814 0.000160706 11 8 0.000429355 -0.000106976 -0.000182907 12 16 0.002031569 0.000194076 0.000135764 13 8 0.000427038 0.001002404 0.001826219 14 6 -0.000018704 -0.000220815 -0.000575592 15 1 0.000001210 -0.000020239 -0.000055271 16 1 -0.000033494 -0.000015844 -0.000042432 17 6 -0.000126621 -0.000577057 -0.001144116 18 1 -0.000044966 -0.000125227 -0.000089851 19 1 -0.000025757 -0.000030310 -0.000164667 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031569 RMS 0.000535762 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009657389 at pt 36 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 7.52875 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875418 -1.105135 -0.306650 2 6 0 -1.631665 -1.559669 0.138959 3 6 0 -0.622804 -0.636210 0.441957 4 6 0 -0.873607 0.747532 0.319206 5 6 0 -2.127152 1.193219 -0.108927 6 6 0 -3.123270 0.265947 -0.430856 7 1 0 -3.654395 -1.823011 -0.561494 8 1 0 -1.445208 -2.626962 0.239802 9 1 0 -2.324350 2.259912 -0.209043 10 1 0 -4.093020 0.612984 -0.783903 11 8 0 1.357770 1.346191 -0.312789 12 16 0 1.837327 -0.279125 -0.477084 13 8 0 3.202526 -0.433815 0.011200 14 6 0 0.274837 1.688298 0.559356 15 1 0 0.055957 2.737097 0.273915 16 1 0 0.628783 1.667043 1.607738 17 6 0 0.751398 -1.060263 0.794375 18 1 0 1.046018 -0.747503 1.814384 19 1 0 0.903232 -2.152810 0.782088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419623 1.400851 0.000000 4 C 2.798449 2.435224 1.411634 0.000000 5 C 2.425165 2.808086 2.431738 1.397609 0.000000 6 C 1.398829 2.425376 2.797860 2.419814 1.398472 7 H 1.089539 2.156715 3.406751 3.887943 3.411001 8 H 2.158720 1.088141 2.163402 3.423484 3.896209 9 H 3.411268 3.897450 3.421488 2.161248 1.089378 10 H 2.159226 3.410332 3.886595 3.405814 2.157985 11 O 4.891720 4.193426 2.902108 2.395174 3.494230 12 S 4.787620 3.748761 2.650356 3.006204 4.245048 13 O 6.123161 4.965206 3.854823 4.255033 5.573790 14 C 4.298528 3.789561 2.494570 1.503874 2.541901 15 H 4.867521 4.618277 3.445019 2.196477 2.701128 16 H 4.860995 4.204593 2.868882 2.182428 3.281254 17 C 3.790523 2.521501 1.480693 2.476802 3.765659 18 H 4.472622 3.261387 2.163541 2.855809 4.187426 19 H 4.069542 2.681629 2.178199 3.432696 4.601418 6 7 8 9 10 6 C 0.000000 7 H 2.159376 0.000000 8 H 3.410953 2.483731 0.000000 9 H 2.159485 4.308539 4.985569 0.000000 10 H 1.088802 2.485142 4.307683 2.484156 0.000000 11 O 4.610921 5.935275 4.893669 3.795215 5.520023 12 S 4.990668 5.705236 4.098939 4.882428 6.004915 13 O 6.379716 7.019630 5.144277 6.152319 7.413027 14 C 3.814543 5.387435 4.656408 2.770009 4.694552 15 H 4.087881 5.937946 5.570260 2.475240 4.779628 16 H 4.494089 5.935625 4.960964 3.517553 5.396888 17 C 4.274702 4.672384 2.754483 4.635799 5.362751 18 H 4.842638 5.375443 3.495409 4.949563 5.917071 19 H 4.851220 4.762976 2.456434 5.556234 5.921526 11 12 13 14 15 11 O 0.000000 12 S 1.702533 0.000000 13 O 2.583895 1.458122 0.000000 14 C 1.431928 2.717780 3.657212 0.000000 15 H 1.993379 3.582579 4.474885 1.108768 0.000000 16 H 2.079133 3.097519 3.686013 1.106722 1.803394 17 C 2.717447 1.845542 2.648363 2.799452 3.895441 18 H 3.000935 2.469084 2.828498 2.846566 3.936458 19 H 3.694370 2.443101 2.972535 3.898538 4.988718 16 17 18 19 16 H 0.000000 17 C 2.848647 0.000000 18 H 2.459027 1.106814 0.000000 19 H 3.917690 1.103115 1.749546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2796989 0.7208522 0.5926482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6525212441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755614908890E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000763386 0.000144204 0.000869032 2 6 -0.000516114 -0.000005723 -0.000184890 3 6 -0.000126393 -0.000237103 -0.000874621 4 6 -0.000027145 -0.000184153 -0.000658518 5 6 -0.000185335 -0.000028556 0.000041874 6 6 -0.000601529 0.000209291 0.000911137 7 1 -0.000072700 0.000038443 0.000145036 8 1 -0.000052741 -0.000001682 -0.000027655 9 1 -0.000002128 -0.000000836 0.000005432 10 1 -0.000046806 0.000027719 0.000147130 11 8 0.000278795 -0.000126541 -0.000332646 12 16 0.001976466 0.000239309 0.000119682 13 8 0.000344765 0.000823804 0.001805829 14 6 -0.000017221 -0.000202485 -0.000532550 15 1 0.000000654 -0.000017479 -0.000048471 16 1 -0.000022547 -0.000016393 -0.000040045 17 6 -0.000104031 -0.000520763 -0.001096354 18 1 -0.000039282 -0.000118788 -0.000090315 19 1 -0.000023321 -0.000022266 -0.000159087 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976466 RMS 0.000502600 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010189666 at pt 71 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.79787 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884532 -1.103262 -0.296696 2 6 0 -1.637316 -1.560047 0.136791 3 6 0 -0.623974 -0.638694 0.431750 4 6 0 -0.873660 0.745388 0.311835 5 6 0 -2.129310 1.193332 -0.107981 6 6 0 -3.130487 0.268235 -0.420086 7 1 0 -3.667667 -1.819661 -0.542747 8 1 0 -1.452097 -2.627736 0.235794 9 1 0 -2.324841 2.260388 -0.207608 10 1 0 -4.102685 0.617189 -0.764357 11 8 0 1.359759 1.344957 -0.316423 12 16 0 1.845960 -0.277929 -0.476766 13 8 0 3.206046 -0.426876 0.027951 14 6 0 0.274657 1.685940 0.553020 15 1 0 0.055905 2.734740 0.267264 16 1 0 0.626227 1.664679 1.602281 17 6 0 0.749998 -1.066316 0.781130 18 1 0 1.041533 -0.763356 1.805223 19 1 0 0.900096 -2.159104 0.759606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420037 1.400983 0.000000 4 C 2.798468 2.434921 1.411526 0.000000 5 C 2.424937 2.807680 2.431803 1.397697 0.000000 6 C 1.398829 2.425343 2.798348 2.420052 1.398417 7 H 1.089527 2.156733 3.407109 3.887964 3.410820 8 H 2.158573 1.088149 2.163441 3.423206 3.895813 9 H 3.411060 3.897054 3.421462 2.161244 1.089388 10 H 2.159295 3.410347 3.887073 3.406057 2.158003 11 O 4.899813 4.198441 2.903417 2.396320 3.498577 12 S 4.805326 3.762112 2.656338 3.010881 4.254807 13 O 6.136614 4.975347 3.857069 4.254268 5.577596 14 C 4.299086 3.790160 2.495228 1.503808 2.541386 15 H 4.867697 4.618356 3.445191 2.196269 2.700353 16 H 4.857266 4.203587 2.870308 2.181744 3.277216 17 C 3.791158 2.521549 1.480786 2.477655 3.766556 18 H 4.466272 3.254937 2.162379 2.859105 4.188463 19 H 4.068659 2.680527 2.177597 3.432606 4.600961 6 7 8 9 10 6 C 0.000000 7 H 2.159379 0.000000 8 H 3.410839 2.483518 0.000000 9 H 2.159372 4.308399 4.985183 0.000000 10 H 1.088788 2.485275 4.307605 2.484109 0.000000 11 O 4.618699 5.944833 4.898343 3.798175 5.528886 12 S 5.006649 5.725503 4.111754 4.889896 6.022485 13 O 6.390271 7.036582 5.156092 6.153665 7.425320 14 C 3.814686 5.388122 4.657264 2.768743 4.694553 15 H 4.087687 5.938322 5.570566 2.473553 4.779344 16 H 4.489201 5.931213 4.961002 3.512744 5.390808 17 C 4.275759 4.672895 2.754024 4.636723 5.363884 18 H 4.839621 5.367058 3.486719 4.952474 5.913681 19 H 4.850696 4.761912 2.454955 5.555865 5.920987 11 12 13 14 15 11 O 0.000000 12 S 1.701722 0.000000 13 O 2.582007 1.458341 0.000000 14 C 1.431658 2.717762 3.651401 0.000000 15 H 1.993043 3.582464 4.469505 1.108824 0.000000 16 H 2.078874 3.095789 3.675403 1.106798 1.803487 17 C 2.718578 1.845261 2.647326 2.802302 3.897929 18 H 3.007928 2.467837 2.820822 2.855724 3.946321 19 H 3.694262 2.441741 2.975457 3.901053 4.990468 16 17 18 19 16 H 0.000000 17 C 2.854460 0.000000 18 H 2.471643 1.107044 0.000000 19 H 3.925102 1.103258 1.749695 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2890875 0.7184472 0.5905323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5713841155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758216612708E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666792 0.000135607 0.000772383 2 6 -0.000456367 0.000002410 -0.000189539 3 6 -0.000113200 -0.000205040 -0.000797639 4 6 -0.000038718 -0.000158282 -0.000562305 5 6 -0.000182507 -0.000017462 0.000104111 6 6 -0.000540628 0.000195846 0.000854623 7 1 -0.000062696 0.000034412 0.000127179 8 1 -0.000046297 -0.000000755 -0.000029115 9 1 -0.000004250 0.000000160 0.000013960 10 1 -0.000040876 0.000025103 0.000136344 11 8 0.000166008 -0.000146820 -0.000452096 12 16 0.001889828 0.000246342 0.000113363 13 8 0.000260577 0.000708975 0.001771284 14 6 -0.000009235 -0.000185588 -0.000499023 15 1 0.000000721 -0.000015320 -0.000043420 16 1 -0.000013188 -0.000016157 -0.000038518 17 6 -0.000086261 -0.000475129 -0.001040319 18 1 -0.000034663 -0.000112414 -0.000089339 19 1 -0.000021455 -0.000015890 -0.000151933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889828 RMS 0.000472834 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 15 Maximum DWI gradient std dev = 0.010789769 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 8.06701 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893081 -1.101370 -0.287267 2 6 0 -1.642618 -1.560334 0.134370 3 6 0 -0.625087 -0.641002 0.421782 4 6 0 -0.873819 0.743410 0.305119 5 6 0 -2.131594 1.193549 -0.106235 6 6 0 -3.137410 0.270555 -0.409246 7 1 0 -3.680013 -1.816333 -0.525192 8 1 0 -1.458482 -2.628414 0.231236 9 1 0 -2.325691 2.260968 -0.204863 10 1 0 -4.111938 0.621367 -0.744889 11 8 0 1.360884 1.343457 -0.321336 12 16 0 1.854697 -0.276682 -0.476461 13 8 0 3.209076 -0.420362 0.045489 14 6 0 0.274615 1.683627 0.546641 15 1 0 0.055931 2.732473 0.260835 16 1 0 0.624806 1.662207 1.596418 17 6 0 0.748697 -1.072235 0.767743 18 1 0 1.037391 -0.779323 1.795807 19 1 0 0.897042 -2.165181 0.736737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420432 1.401124 0.000000 4 C 2.798492 2.434635 1.411408 0.000000 5 C 2.424725 2.807288 2.431860 1.397797 0.000000 6 C 1.398840 2.425299 2.798805 2.420280 1.398356 7 H 1.089514 2.156742 3.407453 3.887985 3.410648 8 H 2.158422 1.088156 2.163484 3.422936 3.895430 9 H 3.410871 3.896668 3.421427 2.161249 1.089396 10 H 2.159364 3.410345 3.887522 3.406292 2.158016 11 O 4.906584 4.202463 2.904200 2.397165 3.502306 12 S 4.822583 3.775193 2.662498 3.015999 4.264875 13 O 6.149051 4.984613 3.858897 4.253446 5.581262 14 C 4.299525 3.790651 2.495787 1.503742 2.540918 15 H 4.867797 4.618360 3.445289 2.196080 2.699683 16 H 4.853984 4.202805 2.871720 2.181173 3.273593 17 C 3.791629 2.521466 1.480856 2.478537 3.767452 18 H 4.459992 3.248507 2.161229 2.862445 4.189565 19 H 4.067594 2.679284 2.176970 3.432513 4.600469 6 7 8 9 10 6 C 0.000000 7 H 2.159389 0.000000 8 H 3.410724 2.483316 0.000000 9 H 2.159260 4.308269 4.984806 0.000000 10 H 1.088774 2.485398 4.307520 2.484069 0.000000 11 O 4.625311 5.952854 4.902032 3.800820 5.536478 12 S 5.022461 5.745077 4.124152 4.897864 6.039807 13 O 6.400159 7.052231 5.166826 6.155149 7.436877 14 C 3.814762 5.388657 4.657983 2.767611 4.694496 15 H 4.087478 5.938581 5.570766 2.472107 4.779056 16 H 4.484825 5.927304 4.961174 3.508356 5.385333 17 C 4.276706 4.673204 2.753393 4.637679 5.364897 18 H 4.836679 5.358762 3.477988 4.955439 5.910386 19 H 4.850041 4.760630 2.453286 5.555485 5.920300 11 12 13 14 15 11 O 0.000000 12 S 1.700813 0.000000 13 O 2.580975 1.458568 0.000000 14 C 1.431461 2.717758 3.645406 0.000000 15 H 1.992785 3.582482 4.464198 1.108866 0.000000 16 H 2.078748 3.093339 3.663458 1.106853 1.803571 17 C 2.719638 1.845043 2.645762 2.805070 3.900344 18 H 3.015483 2.466544 2.812238 2.865025 3.956275 19 H 3.693942 2.440364 2.977871 3.903445 4.992090 16 17 18 19 16 H 0.000000 17 C 2.859934 0.000000 18 H 2.484160 1.107274 0.000000 19 H 3.932183 1.103404 1.749837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981284 0.7161580 0.5885292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4963238100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760650388056E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581934 0.000129103 0.000683575 2 6 -0.000403056 0.000008211 -0.000198844 3 6 -0.000100123 -0.000178395 -0.000728890 4 6 -0.000044006 -0.000136929 -0.000480327 5 6 -0.000174139 -0.000007488 0.000156966 6 6 -0.000485501 0.000184947 0.000806025 7 1 -0.000054339 0.000030786 0.000110965 8 1 -0.000040704 0.000000026 -0.000031183 9 1 -0.000005365 0.000000929 0.000021261 10 1 -0.000035430 0.000022885 0.000127437 11 8 0.000079861 -0.000167929 -0.000545843 12 16 0.001788757 0.000229856 0.000115058 13 8 0.000181391 0.000638220 0.001723887 14 6 0.000001704 -0.000170777 -0.000471734 15 1 0.000001154 -0.000013664 -0.000039601 16 1 -0.000005306 -0.000015494 -0.000037611 17 6 -0.000072054 -0.000437255 -0.000979940 18 1 -0.000030938 -0.000106159 -0.000087317 19 1 -0.000019971 -0.000010873 -0.000143883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788757 RMS 0.000445726 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011438738 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.33618 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901074 -1.099450 -0.278404 2 6 0 -1.647567 -1.560541 0.131641 3 6 0 -0.626130 -0.643160 0.412062 4 6 0 -0.874031 0.741577 0.299025 5 6 0 -2.133937 1.193872 -0.103718 6 6 0 -3.144022 0.272920 -0.398330 7 1 0 -3.691466 -1.813012 -0.508885 8 1 0 -1.464375 -2.629013 0.226032 9 1 0 -2.326798 2.261658 -0.200848 10 1 0 -4.120777 0.625547 -0.725445 11 8 0 1.361266 1.341661 -0.327423 12 16 0 1.863429 -0.275483 -0.476135 13 8 0 3.211588 -0.414010 0.063657 14 6 0 0.274748 1.681358 0.540199 15 1 0 0.056079 2.730278 0.254535 16 1 0 0.624478 1.659693 1.590164 17 6 0 0.747479 -1.078047 0.754348 18 1 0 1.033534 -0.795335 1.786247 19 1 0 0.894045 -2.171064 0.713715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397148 0.000000 3 C 2.420808 1.401270 0.000000 4 C 2.798519 2.434363 1.411287 0.000000 5 C 2.424529 2.806909 2.431912 1.397904 0.000000 6 C 1.398859 2.425247 2.799235 2.420496 1.398291 7 H 1.089501 2.156742 3.407783 3.888005 3.410485 8 H 2.158268 1.088164 2.163532 3.422676 3.895060 9 H 3.410697 3.896294 3.421388 2.161260 1.089402 10 H 2.159430 3.410329 3.887942 3.406517 2.158024 11 O 4.912125 4.205543 2.904496 2.397726 3.505472 12 S 4.839267 3.787857 2.668705 3.021419 4.275118 13 O 6.160476 4.993050 3.860308 4.252418 5.584616 14 C 4.299866 3.791059 2.496274 1.503677 2.540479 15 H 4.867812 4.618294 3.445331 2.195908 2.699085 16 H 4.851179 4.202307 2.873165 2.180713 3.270333 17 C 3.791962 2.521272 1.480908 2.479445 3.768348 18 H 4.453809 3.242154 2.160099 2.865787 4.190678 19 H 4.066397 2.677936 2.176331 3.432425 4.599963 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.410609 2.483122 0.000000 9 H 2.159151 4.308148 4.984441 0.000000 10 H 1.088761 2.485514 4.307428 2.484034 0.000000 11 O 4.630859 5.959446 4.904774 3.803187 5.542927 12 S 5.037992 5.763847 4.135991 4.906207 6.056792 13 O 6.409296 7.066623 5.176604 6.156531 7.447613 14 C 3.814776 5.389068 4.658599 2.766575 4.694383 15 H 4.087234 5.938719 5.570869 2.470845 4.778742 16 H 4.480941 5.923940 4.961568 3.504299 5.380422 17 C 4.277564 4.673347 2.752619 4.638664 5.365812 18 H 4.833789 5.350600 3.469322 4.958385 5.907150 19 H 4.849297 4.759187 2.451468 5.555112 5.919515 11 12 13 14 15 11 O 0.000000 12 S 1.699834 0.000000 13 O 2.580506 1.458800 0.000000 14 C 1.431323 2.717733 3.639050 0.000000 15 H 1.992598 3.582596 4.458724 1.108897 0.000000 16 H 2.078736 3.090227 3.650151 1.106891 1.803645 17 C 2.720652 1.844869 2.643829 2.807783 3.902715 18 H 3.023534 2.465227 2.802970 2.874439 3.966296 19 H 3.693440 2.438990 2.980070 3.905738 4.993614 16 17 18 19 16 H 0.000000 17 C 2.865124 0.000000 18 H 2.496585 1.107506 0.000000 19 H 3.938976 1.103549 1.749975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068240 0.7139973 0.5866503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4281244871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762935584850E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000508062 0.000124217 0.000603018 2 6 -0.000356439 0.000012478 -0.000209658 3 6 -0.000087779 -0.000156102 -0.000667357 4 6 -0.000045439 -0.000119330 -0.000410177 5 6 -0.000162597 0.000001254 0.000200940 6 6 -0.000435861 0.000175827 0.000762762 7 1 -0.000047347 0.000027608 0.000096431 8 1 -0.000035948 0.000000748 -0.000033386 9 1 -0.000005760 0.000001451 0.000027387 10 1 -0.000030464 0.000020963 0.000119792 11 8 0.000013325 -0.000188976 -0.000617561 12 16 0.001683071 0.000200789 0.000122139 13 8 0.000109892 0.000596365 0.001666518 14 6 0.000013552 -0.000158083 -0.000448584 15 1 0.000001786 -0.000012408 -0.000036640 16 1 0.000001227 -0.000014618 -0.000037133 17 6 -0.000060496 -0.000405157 -0.000918401 18 1 -0.000027926 -0.000100099 -0.000084612 19 1 -0.000018735 -0.000006929 -0.000135478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683071 RMS 0.000420918 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012117879 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.60536 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908532 -1.097495 -0.270122 2 6 0 -1.652176 -1.560675 0.128581 3 6 0 -0.627100 -0.645191 0.402597 4 6 0 -0.874261 0.739870 0.293515 5 6 0 -2.136290 1.194296 -0.100471 6 6 0 -3.150316 0.275339 -0.387343 7 1 0 -3.702079 -1.809687 -0.493836 8 1 0 -1.469810 -2.629541 0.220145 9 1 0 -2.328078 2.262457 -0.195627 10 1 0 -4.129205 0.629751 -0.705999 11 8 0 1.361004 1.339549 -0.334571 12 16 0 1.872086 -0.274396 -0.475763 13 8 0 3.213574 -0.407628 0.082307 14 6 0 0.275074 1.679126 0.533684 15 1 0 0.056374 2.728137 0.248296 16 1 0 0.625176 1.657185 1.583543 17 6 0 0.746333 -1.083771 0.741039 18 1 0 1.029911 -0.811337 1.776627 19 1 0 0.891085 -2.176770 0.690713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397115 0.000000 3 C 2.421169 1.401420 0.000000 4 C 2.798545 2.434105 1.411163 0.000000 5 C 2.424344 2.806546 2.431963 1.398014 0.000000 6 C 1.398882 2.425190 2.799643 2.420699 1.398223 7 H 1.089488 2.156737 3.408100 3.888023 3.410330 8 H 2.158113 1.088171 2.163584 3.422425 3.894704 9 H 3.410536 3.895934 3.421347 2.161276 1.089406 10 H 2.159493 3.410303 3.888342 3.406730 2.158028 11 O 4.916531 4.207739 2.904336 2.398024 3.508129 12 S 4.855315 3.800023 2.674872 3.027036 4.285438 13 O 6.170924 5.000719 3.861321 4.251089 5.587541 14 C 4.300125 3.791400 2.496708 1.503614 2.540056 15 H 4.867739 4.618158 3.445328 2.195753 2.698533 16 H 4.848858 4.202127 2.874676 2.180355 3.267393 17 C 3.792185 2.520990 1.480950 2.480377 3.769249 18 H 4.447741 3.235917 2.158992 2.869100 4.191764 19 H 4.065111 2.676517 2.175691 3.432347 4.599463 6 7 8 9 10 6 C 0.000000 7 H 2.159425 0.000000 8 H 3.410494 2.482934 0.000000 9 H 2.159044 4.308035 4.984089 0.000000 10 H 1.088748 2.485620 4.307333 2.484002 0.000000 11 O 4.635444 5.964719 4.906617 3.805311 5.548348 12 S 5.053172 5.781762 4.147200 4.914822 6.073383 13 O 6.417641 7.079829 5.185555 6.157638 7.457479 14 C 3.814735 5.389375 4.659135 2.765604 4.694217 15 H 4.086944 5.938735 5.570884 2.469723 4.778385 16 H 4.477525 5.921135 4.962241 3.500501 5.376035 17 C 4.278352 4.673355 2.751731 4.639676 5.366651 18 H 4.830935 5.342606 3.460796 4.961259 5.903952 19 H 4.848501 4.757632 2.449542 5.554759 5.918672 11 12 13 14 15 11 O 0.000000 12 S 1.698810 0.000000 13 O 2.580393 1.459035 0.000000 14 C 1.431232 2.717661 3.632227 0.000000 15 H 1.992479 3.582775 4.452919 1.108918 0.000000 16 H 2.078821 3.086508 3.635515 1.106913 1.803706 17 C 2.721624 1.844727 2.641662 2.810460 3.905059 18 H 3.032011 2.463905 2.793222 2.883937 3.976361 19 H 3.692768 2.437634 2.982278 3.907949 4.995057 16 17 18 19 16 H 0.000000 17 C 2.870075 0.000000 18 H 2.508922 1.107736 0.000000 19 H 3.945512 1.103691 1.750112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3151807 0.7119690 0.5849002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3670675657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765087987555E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000444115 0.000120437 0.000530814 2 6 -0.000316100 0.000015681 -0.000219893 3 6 -0.000076483 -0.000137349 -0.000612179 4 6 -0.000044449 -0.000104798 -0.000350152 5 6 -0.000149339 0.000008635 0.000236566 6 6 -0.000391249 0.000167744 0.000723246 7 1 -0.000041478 0.000024866 0.000083556 8 1 -0.000031948 0.000001459 -0.000035411 9 1 -0.000005652 0.000001725 0.000032402 10 1 -0.000025962 0.000019252 0.000113017 11 8 -0.000037999 -0.000208808 -0.000670091 12 16 0.001578144 0.000166674 0.000132160 13 8 0.000046476 0.000572390 0.001602167 14 6 0.000025132 -0.000147223 -0.000428282 15 1 0.000002498 -0.000011451 -0.000034297 16 1 0.000006539 -0.000013646 -0.000036940 17 6 -0.000050896 -0.000377471 -0.000858054 18 1 -0.000025458 -0.000094306 -0.000081512 19 1 -0.000017662 -0.000003813 -0.000127115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602167 RMS 0.000398141 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012810412 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.87455 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915485 -1.095501 -0.262415 2 6 0 -1.656466 -1.560744 0.125187 3 6 0 -0.627994 -0.647114 0.393386 4 6 0 -0.874481 0.738270 0.288548 5 6 0 -2.138611 1.194815 -0.096548 6 6 0 -3.156292 0.277813 -0.376299 7 1 0 -3.711915 -1.806350 -0.480017 8 1 0 -1.474829 -2.630008 0.213577 9 1 0 -2.329461 2.263360 -0.189286 10 1 0 -4.137224 0.633990 -0.686552 11 8 0 1.360188 1.337113 -0.342662 12 16 0 1.880622 -0.273455 -0.475327 13 8 0 3.215040 -0.401091 0.101311 14 6 0 0.275598 1.676928 0.527093 15 1 0 0.056830 2.726034 0.242066 16 1 0 0.626818 1.654718 1.576582 17 6 0 0.745250 -1.089425 0.727880 18 1 0 1.026482 -0.827294 1.767007 19 1 0 0.888151 -2.182317 0.667847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421517 1.401573 0.000000 4 C 2.798567 2.433855 1.411040 0.000000 5 C 2.424168 2.806195 2.432016 1.398126 0.000000 6 C 1.398910 2.425131 2.800036 2.420889 1.398152 7 H 1.089475 2.156726 3.408406 3.888034 3.410179 8 H 2.157955 1.088178 2.163639 3.422183 3.894362 9 H 3.410384 3.895586 3.421309 2.161294 1.089410 10 H 2.159555 3.410270 3.888726 3.406932 2.158028 11 O 4.919902 4.209116 2.903754 2.398080 3.510330 12 S 4.870702 3.811655 2.680939 3.032768 4.295756 13 O 6.180441 5.007688 3.861961 4.249398 5.589959 14 C 4.300314 3.791690 2.497103 1.503551 2.539639 15 H 4.867575 4.617955 3.445287 2.195611 2.698009 16 H 4.847013 4.202277 2.876271 2.180094 3.264732 17 C 3.792322 2.520639 1.480988 2.481333 3.770158 18 H 4.441801 3.229819 2.157913 2.872367 4.192800 19 H 4.063767 2.675052 2.175057 3.432283 4.598978 6 7 8 9 10 6 C 0.000000 7 H 2.159446 0.000000 8 H 3.410381 2.482748 0.000000 9 H 2.158940 4.307928 4.983749 0.000000 10 H 1.088736 2.485719 4.307234 2.483974 0.000000 11 O 4.639164 5.968790 4.907624 3.807227 5.552854 12 S 5.067959 5.798815 4.157762 4.923622 6.089544 13 O 6.425177 7.091925 5.193799 6.158348 7.466453 14 C 3.814644 5.389597 4.659612 2.764677 4.694002 15 H 4.086602 5.938631 5.570815 2.468708 4.777978 16 H 4.474543 5.918885 4.963223 3.496902 5.372129 17 C 4.279087 4.673255 2.750755 4.640713 5.367433 18 H 4.828107 5.334798 3.452460 4.964029 5.900776 19 H 4.847680 4.756001 2.447542 5.554435 5.917801 11 12 13 14 15 11 O 0.000000 12 S 1.697757 0.000000 13 O 2.580492 1.459272 0.000000 14 C 1.431183 2.717525 3.624882 0.000000 15 H 1.992424 3.582988 4.446686 1.108930 0.000000 16 H 2.078990 3.082240 3.619622 1.106921 1.803756 17 C 2.722553 1.844609 2.639367 2.813111 3.907386 18 H 3.040842 2.462591 2.783160 2.893499 3.986453 19 H 3.691928 2.436308 2.984651 3.910089 4.996428 16 17 18 19 16 H 0.000000 17 C 2.874829 0.000000 18 H 2.521186 1.107966 0.000000 19 H 3.951826 1.103828 1.750250 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232048 0.7100717 0.5832788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3131181647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000119 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767120591532E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388959 0.000117325 0.000466858 2 6 -0.000281348 0.000018096 -0.000228267 3 6 -0.000066325 -0.000121525 -0.000562710 4 6 -0.000041889 -0.000092729 -0.000298991 5 6 -0.000135275 0.000014568 0.000264425 6 6 -0.000351168 0.000160118 0.000686486 7 1 -0.000036528 0.000022523 0.000072278 8 1 -0.000028603 0.000002175 -0.000037066 9 1 -0.000005200 0.000001772 0.000036362 10 1 -0.000021893 0.000017683 0.000106861 11 8 -0.000076946 -0.000226393 -0.000705738 12 16 0.001476568 0.000132377 0.000143137 13 8 -0.000009201 0.000558587 0.001533384 14 6 0.000035728 -0.000137818 -0.000410013 15 1 0.000003208 -0.000010718 -0.000032414 16 1 0.000010749 -0.000012633 -0.000036911 17 6 -0.000042819 -0.000353247 -0.000800376 18 1 -0.000023405 -0.000088848 -0.000078252 19 1 -0.000016693 -0.000001314 -0.000119055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533384 RMS 0.000377107 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013510916 at pt 95 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 9.14374 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.921972 -1.093469 -0.255258 2 6 0 -1.660462 -1.560752 0.121475 3 6 0 -0.628812 -0.648945 0.384423 4 6 0 -0.874671 0.736760 0.284076 5 6 0 -2.140870 1.195418 -0.092013 6 6 0 -3.161956 0.280340 -0.365213 7 1 0 -3.721040 -1.802997 -0.467365 8 1 0 -1.479482 -2.630418 0.206366 9 1 0 -2.330890 2.264355 -0.181924 10 1 0 -4.144844 0.638263 -0.667109 11 8 0 1.358903 1.334358 -0.351570 12 16 0 1.889006 -0.272677 -0.474816 13 8 0 3.215994 -0.394320 0.120561 14 6 0 0.276318 1.674758 0.520426 15 1 0 0.057451 2.723957 0.235800 16 1 0 0.629311 1.652324 1.569312 17 6 0 0.744224 -1.095022 0.714909 18 1 0 1.023213 -0.843187 1.757423 19 1 0 0.885238 -2.187716 0.645180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397029 0.000000 3 C 2.421854 1.401726 0.000000 4 C 2.798582 2.433612 1.410920 0.000000 5 C 2.423999 2.805858 2.432074 1.398238 0.000000 6 C 1.398940 2.425071 2.800418 2.421067 1.398078 7 H 1.089463 2.156710 3.408703 3.888040 3.410032 8 H 2.157797 1.088185 2.163696 3.421948 3.894032 9 H 3.410240 3.895250 3.421277 2.161314 1.089413 10 H 2.159614 3.410233 3.889101 3.407123 2.158025 11 O 4.922348 4.209751 2.902789 2.397921 3.512134 12 S 4.885429 3.822751 2.686871 3.038551 4.306012 13 O 6.189077 5.014019 3.862252 4.247308 5.591819 14 C 4.300445 3.791939 2.497469 1.503488 2.539221 15 H 4.867324 4.617686 3.445216 2.195480 2.697500 16 H 4.845621 4.202755 2.877964 2.179920 3.262310 17 C 3.792390 2.520235 1.481025 2.482310 3.771074 18 H 4.435991 3.223870 2.156861 2.875578 4.193775 19 H 4.062390 2.673563 2.174433 3.432235 4.598519 6 7 8 9 10 6 C 0.000000 7 H 2.159469 0.000000 8 H 3.410269 2.482564 0.000000 9 H 2.158838 4.307824 4.983420 0.000000 10 H 1.088724 2.485812 4.307133 2.483950 0.000000 11 O 4.642123 5.971787 4.907868 3.808970 5.556559 12 S 5.082327 5.815028 4.167692 4.932529 6.105255 13 O 6.431904 7.102991 5.201441 6.158570 7.474530 14 C 3.814509 5.389748 4.660044 2.763775 4.693744 15 H 4.086203 5.938413 5.570669 2.467772 4.777515 16 H 4.471960 5.917166 4.964525 3.493451 5.368655 17 C 4.279781 4.673071 2.749714 4.641773 5.368169 18 H 4.825302 5.327182 3.444337 4.966679 5.897616 19 H 4.846852 4.754321 2.445494 5.554145 5.916924 11 12 13 14 15 11 O 0.000000 12 S 1.696691 0.000000 13 O 2.580702 1.459510 0.000000 14 C 1.431168 2.717310 3.616998 0.000000 15 H 1.992427 3.583208 4.439969 1.108933 0.000000 16 H 2.079229 3.077486 3.602577 1.106918 1.803794 17 C 2.723434 1.844511 2.637021 2.815749 3.909706 18 H 3.049958 2.461295 2.772920 2.903112 3.996567 19 H 3.690918 2.435019 2.987293 3.912167 4.997735 16 17 18 19 16 H 0.000000 17 C 2.879431 0.000000 18 H 2.533401 1.108193 0.000000 19 H 3.957957 1.103960 1.750394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309023 0.7083014 0.5817829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2660271813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000281 -0.000183 -0.000165 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769043908554E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341466 0.000114502 0.000410853 2 6 -0.000251493 0.000019910 -0.000234111 3 6 -0.000057294 -0.000108134 -0.000518313 4 6 -0.000038330 -0.000082671 -0.000255706 5 6 -0.000121008 0.000019031 0.000285098 6 6 -0.000315124 0.000152604 0.000651842 7 1 -0.000032320 0.000020537 0.000062511 8 1 -0.000025807 0.000002888 -0.000038251 9 1 -0.000004516 0.000001619 0.000039331 10 1 -0.000018221 0.000016211 0.000101169 11 8 -0.000105496 -0.000240990 -0.000726479 12 16 0.001379891 0.000100742 0.000154017 13 8 -0.000058187 0.000549795 0.001461815 14 6 0.000044939 -0.000129495 -0.000393245 15 1 0.000003860 -0.000010147 -0.000030892 16 1 0.000013964 -0.000011601 -0.000036943 17 6 -0.000035918 -0.000331794 -0.000746242 18 1 -0.000021677 -0.000083755 -0.000075008 19 1 -0.000015798 0.000000748 -0.000111448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461815 RMS 0.000357518 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014233210 at pt 95 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.41295 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928033 -1.091401 -0.248611 2 6 0 -1.664195 -1.560706 0.117473 3 6 0 -0.629556 -0.650699 0.375692 4 6 0 -0.874815 0.735326 0.280047 5 6 0 -2.143042 1.196091 -0.086932 6 6 0 -3.167316 0.282913 -0.354099 7 1 0 -3.729529 -1.799629 -0.455790 8 1 0 -1.483817 -2.630775 0.198569 9 1 0 -2.332316 2.265427 -0.173652 10 1 0 -4.152076 0.642567 -0.647681 11 8 0 1.357231 1.331300 -0.361170 12 16 0 1.897220 -0.272060 -0.474226 13 8 0 3.216446 -0.387277 0.139968 14 6 0 0.277222 1.672616 0.513682 15 1 0 0.058232 2.721896 0.229459 16 1 0 0.632549 1.650030 1.561762 17 6 0 0.743250 -1.100573 0.702137 18 1 0 1.020080 -0.859015 1.747893 19 1 0 0.882343 -2.192981 0.622740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422182 1.401880 0.000000 4 C 2.798591 2.433374 1.410803 0.000000 5 C 2.423834 2.805532 2.432138 1.398349 0.000000 6 C 1.398972 2.425012 2.800794 2.421235 1.398002 7 H 1.089452 2.156691 3.408993 3.888038 3.409888 8 H 2.157638 1.088191 2.163754 3.421718 3.893712 9 H 3.410102 3.894924 3.421252 2.161334 1.089415 10 H 2.159672 3.410194 3.889470 3.407305 2.158019 11 O 4.923986 4.209728 2.901484 2.397577 3.513602 12 S 4.899519 3.833327 2.692643 3.044328 4.316153 13 O 6.196886 5.019771 3.862213 4.244794 5.593089 14 C 4.300528 3.792157 2.497815 1.503425 2.538797 15 H 4.866987 4.617355 3.445117 2.195358 2.696996 16 H 4.844650 4.203549 2.879761 2.179822 3.260086 17 C 3.792403 2.519791 1.481064 2.483308 3.772000 18 H 4.430308 3.218070 2.155836 2.878736 4.194686 19 H 4.060997 2.672063 2.173823 3.432204 4.598087 6 7 8 9 10 6 C 0.000000 7 H 2.159491 0.000000 8 H 3.410159 2.482380 0.000000 9 H 2.158738 4.307724 4.983101 0.000000 10 H 1.088712 2.485898 4.307031 2.483930 0.000000 11 O 4.644426 5.973843 4.907433 3.810580 5.559578 12 S 5.096268 5.830446 4.177032 4.941473 6.120507 13 O 6.437831 7.113102 5.208568 6.158243 7.481717 14 C 3.814336 5.389843 4.660443 2.762886 4.693447 15 H 4.085748 5.938087 5.570453 2.466897 4.776995 16 H 4.469732 5.915943 4.966144 3.490100 5.365562 17 C 4.280443 4.672817 2.748622 4.642852 5.368870 18 H 4.822515 5.319752 3.436428 4.969208 5.894466 19 H 4.846029 4.752611 2.443419 5.553888 5.916052 11 12 13 14 15 11 O 0.000000 12 S 1.695621 0.000000 13 O 2.580954 1.459749 0.000000 14 C 1.431182 2.717006 3.608581 0.000000 15 H 1.992485 3.583409 4.432750 1.108930 0.000000 16 H 2.079524 3.072307 3.584500 1.106906 1.803821 17 C 2.724262 1.844427 2.634677 2.818382 3.912026 18 H 3.059297 2.460022 2.762604 2.912777 4.006708 19 H 3.689736 2.433772 2.990263 3.914193 4.998984 16 17 18 19 16 H 0.000000 17 C 2.883926 0.000000 18 H 2.545610 1.108419 0.000000 19 H 3.963949 1.104085 1.750545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3382792 0.7066516 0.5804071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2254075161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770866159655E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300544 0.000111649 0.000362320 2 6 -0.000225902 0.000021259 -0.000237157 3 6 -0.000049335 -0.000096730 -0.000478413 4 6 -0.000034180 -0.000074307 -0.000219413 5 6 -0.000106965 0.000022068 0.000299136 6 6 -0.000282637 0.000145047 0.000618897 7 1 -0.000028708 0.000018858 0.000054149 8 1 -0.000023466 0.000003581 -0.000038935 9 1 -0.000003687 0.000001299 0.000041391 10 1 -0.000014909 0.000014809 0.000095837 11 8 -0.000125174 -0.000252098 -0.000734107 12 16 0.001288382 0.000073200 0.000164034 13 8 -0.000101037 0.000542611 0.001388710 14 6 0.000052553 -0.000121930 -0.000377599 15 1 0.000004418 -0.000009680 -0.000029652 16 1 0.000016290 -0.000010555 -0.000036931 17 6 -0.000029935 -0.000312573 -0.000696002 18 1 -0.000020205 -0.000079030 -0.000071905 19 1 -0.000014957 0.000002520 -0.000104359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388710 RMS 0.000339054 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014984757 at pt 95 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.68216 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933710 -1.089302 -0.242425 2 6 0 -1.667695 -1.560612 0.113216 3 6 0 -0.630231 -0.652390 0.367177 4 6 0 -0.874902 0.733951 0.276402 5 6 0 -2.145110 1.196821 -0.081377 6 6 0 -3.172386 0.285520 -0.342966 7 1 0 -3.737453 -1.796246 -0.445182 8 1 0 -1.487882 -2.631082 0.190254 9 1 0 -2.333700 2.266559 -0.164583 10 1 0 -4.158936 0.646891 -0.628272 11 8 0 1.355251 1.327961 -0.371337 12 16 0 1.905256 -0.271593 -0.473556 13 8 0 3.216406 -0.379946 0.159463 14 6 0 0.278295 1.670502 0.506858 15 1 0 0.059162 2.719843 0.223005 16 1 0 0.636422 1.647859 1.553963 17 6 0 0.742323 -1.106093 0.689560 18 1 0 1.017058 -0.874790 1.738419 19 1 0 0.879465 -2.198123 0.600517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422503 1.402033 0.000000 4 C 2.798593 2.433140 1.410690 0.000000 5 C 2.423672 2.805214 2.432209 1.398458 0.000000 6 C 1.399004 2.424954 2.801167 2.421393 1.397925 7 H 1.089441 2.156670 3.409276 3.888030 3.409745 8 H 2.157479 1.088198 2.163814 3.421493 3.893401 9 H 3.409966 3.894607 3.421233 2.161353 1.089416 10 H 2.159728 3.410155 3.889835 3.407477 2.158012 11 O 4.924933 4.209139 2.899885 2.397081 3.514798 12 S 4.913009 3.843417 2.698246 3.050055 4.326143 13 O 6.203921 5.024994 3.861863 4.241844 5.593752 14 C 4.300572 3.792352 2.498151 1.503363 2.538363 15 H 4.866569 4.616966 3.444996 2.195243 2.696490 16 H 4.844058 4.204639 2.881669 2.179791 3.258019 17 C 3.792373 2.519315 1.481108 2.484326 3.772933 18 H 4.424740 3.212404 2.154838 2.881849 4.195538 19 H 4.059598 2.670563 2.173228 3.432188 4.597682 6 7 8 9 10 6 C 0.000000 7 H 2.159513 0.000000 8 H 3.410051 2.482196 0.000000 9 H 2.158640 4.307625 4.982790 0.000000 10 H 1.088701 2.485979 4.306928 2.483912 0.000000 11 O 4.646180 5.975094 4.906405 3.812096 5.562026 12 S 5.109783 5.845129 4.185836 4.950397 6.135306 13 O 6.442977 7.122335 5.215256 6.157327 7.488031 14 C 3.814129 5.389893 4.660821 2.761998 4.693114 15 H 4.085236 5.937660 5.570172 2.466066 4.776417 16 H 4.467810 5.915168 4.968069 3.486806 5.362793 17 C 4.281080 4.672509 2.747492 4.643948 5.369542 18 H 4.819744 5.312492 3.428718 4.971626 5.891321 19 H 4.845219 4.750886 2.441332 5.553665 5.915194 11 12 13 14 15 11 O 0.000000 12 S 1.694558 0.000000 13 O 2.581200 1.459989 0.000000 14 C 1.431222 2.716606 3.599656 0.000000 15 H 1.992592 3.583567 4.425033 1.108921 0.000000 16 H 2.079863 3.066769 3.565522 1.106886 1.803837 17 C 2.725033 1.844354 2.632372 2.821025 3.914354 18 H 3.068804 2.458775 2.752291 2.922504 4.016893 19 H 3.688380 2.432570 2.993592 3.916177 5.000180 16 17 18 19 16 H 0.000000 17 C 2.888366 0.000000 18 H 2.557863 1.108642 0.000000 19 H 3.969850 1.104204 1.750704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453421 0.7051151 0.5791443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1907763822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772593496067E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265259 0.000108624 0.000320653 2 6 -0.000203911 0.000022242 -0.000237370 3 6 -0.000042370 -0.000087035 -0.000442484 4 6 -0.000029792 -0.000067263 -0.000189320 5 6 -0.000093343 0.000023788 0.000307197 6 6 -0.000253335 0.000137300 0.000587294 7 1 -0.000025576 0.000017430 0.000047063 8 1 -0.000021503 0.000004240 -0.000039118 9 1 -0.000002776 0.000000852 0.000042616 10 1 -0.000011904 0.000013456 0.000090791 11 8 -0.000137226 -0.000259510 -0.000730333 12 16 0.001202115 0.000050303 0.000172912 13 8 -0.000138463 0.000534902 0.001314736 14 6 0.000058459 -0.000114873 -0.000362744 15 1 0.000004857 -0.000009279 -0.000028633 16 1 0.000017830 -0.000009500 -0.000036797 17 6 -0.000024700 -0.000295143 -0.000649634 18 1 -0.000018945 -0.000074660 -0.000069032 19 1 -0.000014158 0.000004126 -0.000097796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314736 RMS 0.000321427 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015792779 at pt 95 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.95139 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939046 -1.087176 -0.236640 2 6 0 -1.670993 -1.560475 0.108739 3 6 0 -0.630838 -0.654029 0.358851 4 6 0 -0.874921 0.732623 0.273082 5 6 0 -2.147059 1.197593 -0.075416 6 6 0 -3.177183 0.288154 -0.331821 7 1 0 -3.744884 -1.792849 -0.435418 8 1 0 -1.491725 -2.631343 0.181495 9 1 0 -2.335009 2.267732 -0.154834 10 1 0 -4.165444 0.651227 -0.608882 11 8 0 1.353039 1.324369 -0.381955 12 16 0 1.913115 -0.271261 -0.472804 13 8 0 3.215888 -0.372331 0.178991 14 6 0 0.279520 1.668417 0.499951 15 1 0 0.060226 2.717792 0.216403 16 1 0 0.640820 1.645834 1.545940 17 6 0 0.741438 -1.111593 0.677159 18 1 0 1.014128 -0.890537 1.728991 19 1 0 0.876602 -2.203156 0.578478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396874 0.000000 3 C 2.422819 1.402186 0.000000 4 C 2.798590 2.432908 1.410581 0.000000 5 C 2.423511 2.804904 2.432287 1.398565 0.000000 6 C 1.399036 2.424898 2.801537 2.421544 1.397847 7 H 1.089431 2.156647 3.409554 3.888016 3.409602 8 H 2.157319 1.088204 2.163874 3.421272 3.893098 9 H 3.409833 3.894298 3.421222 2.161372 1.089417 10 H 2.159783 3.410116 3.890198 3.407643 2.158003 11 O 4.925309 4.208073 2.898037 2.396464 3.515782 12 S 4.925947 3.853063 2.703675 3.055695 4.335950 13 O 6.210231 5.029735 3.861218 4.238454 5.593799 14 C 4.300585 3.792531 2.498483 1.503301 2.537915 15 H 4.866073 4.616523 3.444857 2.195132 2.695974 16 H 4.843798 4.206001 2.883689 2.179814 3.256070 17 C 3.792307 2.518814 1.481157 2.485363 3.773874 18 H 4.419271 3.206854 2.153864 2.884931 4.196341 19 H 4.058201 2.669070 2.172649 3.432185 4.597303 6 7 8 9 10 6 C 0.000000 7 H 2.159534 0.000000 8 H 3.409944 2.482011 0.000000 9 H 2.158544 4.307527 4.982487 0.000000 10 H 1.088689 2.486055 4.306824 2.483896 0.000000 11 O 4.647490 5.975678 4.904876 3.813556 5.564015 12 S 5.122885 5.859144 4.194166 4.959248 6.149665 13 O 6.447366 7.130758 5.221567 6.155796 7.493496 14 C 3.813892 5.389908 4.661186 2.761102 4.692749 15 H 4.084668 5.937139 5.569830 2.465263 4.775780 16 H 4.466143 5.914788 4.970281 3.483525 5.360287 17 C 4.281697 4.672154 2.746332 4.645059 5.370189 18 H 4.816985 5.305377 3.421177 4.973950 5.888179 19 H 4.844423 4.749154 2.439244 5.553469 5.914351 11 12 13 14 15 11 O 0.000000 12 S 1.693510 0.000000 13 O 2.581407 1.460230 0.000000 14 C 1.431282 2.716106 3.590254 0.000000 15 H 1.992743 3.583663 4.416838 1.108908 0.000000 16 H 2.080234 3.060934 3.545774 1.106861 1.803844 17 C 2.725746 1.844288 2.630129 2.823690 3.916699 18 H 3.078435 2.457556 2.742040 2.932308 4.027144 19 H 3.686849 2.431413 2.997294 3.918130 5.001329 16 17 18 19 16 H 0.000000 17 C 2.892803 0.000000 18 H 2.570222 1.108863 0.000000 19 H 3.975713 1.104317 1.750875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3520984 0.7036838 0.5779863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1615968494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774230291160E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234707 0.000105263 0.000285169 2 6 -0.000185012 0.000022922 -0.000234902 3 6 -0.000036291 -0.000078715 -0.000410003 4 6 -0.000025405 -0.000061310 -0.000164645 5 6 -0.000080340 0.000024328 0.000309900 6 6 -0.000226835 0.000129379 0.000556759 7 1 -0.000022830 0.000016201 0.000041115 8 1 -0.000019849 0.000004849 -0.000038827 9 1 -0.000001828 0.000000316 0.000043089 10 1 -0.000009165 0.000012137 0.000085974 11 8 -0.000142783 -0.000263203 -0.000716811 12 16 0.001120847 0.000032041 0.000180565 13 8 -0.000170974 0.000525365 0.001240304 14 6 0.000062652 -0.000108141 -0.000348384 15 1 0.000005167 -0.000008916 -0.000027774 16 1 0.000018687 -0.000008441 -0.000036477 17 6 -0.000020076 -0.000279124 -0.000606887 18 1 -0.000017866 -0.000070612 -0.000066441 19 1 -0.000013393 0.000005661 -0.000091723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240304 RMS 0.000304391 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016683200 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.22062 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944084 -1.085030 -0.231194 2 6 0 -1.674118 -1.560302 0.104079 3 6 0 -0.631383 -0.655627 0.350689 4 6 0 -0.874866 0.731331 0.270027 5 6 0 -2.148881 1.198391 -0.069117 6 6 0 -3.181723 0.290802 -0.320665 7 1 0 -3.751891 -1.789441 -0.426369 8 1 0 -1.495388 -2.631559 0.172366 9 1 0 -2.336218 2.268929 -0.144513 10 1 0 -4.171620 0.655563 -0.589504 11 8 0 1.350663 1.320556 -0.392916 12 16 0 1.920799 -0.271043 -0.471973 13 8 0 3.214902 -0.364448 0.198513 14 6 0 0.280879 1.666362 0.492956 15 1 0 0.061407 2.715739 0.209621 16 1 0 0.645638 1.643974 1.537718 17 6 0 0.740593 -1.117086 0.664905 18 1 0 1.011271 -0.906288 1.719590 19 1 0 0.873753 -2.208087 0.556574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423131 1.402337 0.000000 4 C 2.798581 2.432678 1.410476 0.000000 5 C 2.423351 2.804600 2.432370 1.398671 0.000000 6 C 1.399068 2.424843 2.801906 2.421688 1.397768 7 H 1.089422 2.156622 3.409828 3.887999 3.409459 8 H 2.157159 1.088210 2.163934 3.421055 3.892799 9 H 3.409701 3.893993 3.421216 2.161390 1.089418 10 H 2.159837 3.410077 3.890560 3.407803 2.157993 11 O 4.925226 4.206619 2.895989 2.395758 3.516615 12 S 4.938385 3.862312 2.708932 3.061219 4.345553 13 O 6.215867 5.034035 3.860292 4.234624 5.593234 14 C 4.300574 3.792703 2.498819 1.503238 2.537451 15 H 4.865505 4.616027 3.444701 2.195024 2.695443 16 H 4.843822 4.207609 2.885825 2.179882 3.254197 17 C 3.792211 2.518292 1.481213 2.486419 3.774822 18 H 4.413881 3.201394 2.152912 2.887999 4.197107 19 H 4.056811 2.667588 2.172085 3.432194 4.596945 6 7 8 9 10 6 C 0.000000 7 H 2.159554 0.000000 8 H 3.409839 2.481825 0.000000 9 H 2.158448 4.307429 4.982188 0.000000 10 H 1.088678 2.486128 4.306720 2.483881 0.000000 11 O 4.648455 5.975722 4.902934 3.814998 5.565650 12 S 5.135591 5.872566 4.202088 4.967986 6.163601 13 O 6.451024 7.138438 5.227553 6.153639 7.498139 14 C 3.813628 5.389895 4.661548 2.760190 4.692353 15 H 4.084044 5.936528 5.569434 2.464478 4.775085 16 H 4.464678 5.914747 4.972762 3.480220 5.357984 17 C 4.282296 4.671761 2.745147 4.646183 5.370815 18 H 4.814235 5.298378 3.413766 4.976200 5.885036 19 H 4.843643 4.747423 2.437165 5.553298 5.913525 11 12 13 14 15 11 O 0.000000 12 S 1.692481 0.000000 13 O 2.581552 1.460472 0.000000 14 C 1.431359 2.715505 3.580416 0.000000 15 H 1.992930 3.583682 4.408198 1.108891 0.000000 16 H 2.080627 3.054863 3.525386 1.106832 1.803843 17 C 2.726402 1.844226 2.627964 2.826391 3.919072 18 H 3.088155 2.456364 2.731896 2.942215 4.037490 19 H 3.685145 2.430299 3.001365 3.920064 5.002434 16 17 18 19 16 H 0.000000 17 C 2.897286 0.000000 18 H 2.582750 1.109082 0.000000 19 H 3.981589 1.104423 1.751056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585555 0.7023494 0.5769248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1373090959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775779476206E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208123 0.000101516 0.000255122 2 6 -0.000168702 0.000023351 -0.000229964 3 6 -0.000031007 -0.000071530 -0.000380463 4 6 -0.000021228 -0.000056201 -0.000144633 5 6 -0.000068035 0.000023856 0.000307892 6 6 -0.000202819 0.000121269 0.000527033 7 1 -0.000020396 0.000015119 0.000036164 8 1 -0.000018445 0.000005396 -0.000038105 9 1 -0.000000878 -0.000000273 0.000042893 10 1 -0.000006649 0.000010843 0.000081337 11 8 -0.000142896 -0.000263316 -0.000695116 12 16 0.001044185 0.000018105 0.000186999 13 8 -0.000198973 0.000513251 0.001165669 14 6 0.000065194 -0.000101602 -0.000334255 15 1 0.000005346 -0.000008569 -0.000027020 16 1 0.000018962 -0.000007385 -0.000035928 17 6 -0.000015943 -0.000264189 -0.000567386 18 1 -0.000016937 -0.000066842 -0.000064156 19 1 -0.000012658 0.000007201 -0.000086085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165669 RMS 0.000287750 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017682904 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.48986 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948863 -1.082869 -0.226026 2 6 0 -1.677098 -1.560096 0.099272 3 6 0 -0.631870 -0.657194 0.342661 4 6 0 -0.874732 0.730062 0.267180 5 6 0 -2.150570 1.199203 -0.062541 6 6 0 -3.186025 0.293454 -0.309495 7 1 0 -3.758537 -1.786025 -0.417907 8 1 0 -1.498909 -2.631735 0.162937 9 1 0 -2.337308 2.270135 -0.133724 10 1 0 -4.177485 0.659889 -0.570127 11 8 0 1.348188 1.316553 -0.404123 12 16 0 1.928319 -0.270919 -0.471063 13 8 0 3.213460 -0.356317 0.218001 14 6 0 0.282351 1.664339 0.485868 15 1 0 0.062684 2.713681 0.202628 16 1 0 0.650775 1.642296 1.529319 17 6 0 0.739781 -1.122583 0.652764 18 1 0 1.008470 -0.922080 1.710190 19 1 0 0.870918 -2.212926 0.534742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423440 1.402488 0.000000 4 C 2.798569 2.432449 1.410375 0.000000 5 C 2.423190 2.804299 2.432457 1.398776 0.000000 6 C 1.399098 2.424789 2.802275 2.421829 1.397689 7 H 1.089413 2.156596 3.410099 3.887978 3.409315 8 H 2.156999 1.088216 2.163994 3.420839 3.892504 9 H 3.409568 3.893692 3.421216 2.161407 1.089419 10 H 2.159889 3.410039 3.890922 3.407959 2.157982 11 O 4.924793 4.204862 2.893784 2.394993 3.517350 12 S 4.950375 3.871213 2.714023 3.066604 4.354938 13 O 6.220873 5.037930 3.859097 4.230360 5.592063 14 C 4.300545 3.792872 2.499164 1.503176 2.536968 15 H 4.864868 4.615484 3.444533 2.194917 2.694893 16 H 4.844083 4.209435 2.888076 2.179985 3.252365 17 C 3.792090 2.517753 1.481276 2.487493 3.775776 18 H 4.408545 3.195997 2.151979 2.891072 4.197851 19 H 4.055431 2.666122 2.171536 3.432209 4.596603 6 7 8 9 10 6 C 0.000000 7 H 2.159573 0.000000 8 H 3.409734 2.481638 0.000000 9 H 2.158353 4.307330 4.981893 0.000000 10 H 1.088667 2.486199 4.306616 2.483867 0.000000 11 O 4.649169 5.975351 4.900663 3.816453 5.567030 12 S 5.147925 5.885466 4.209668 4.976578 6.177140 13 O 6.453980 7.145431 5.233257 6.150852 7.501992 14 C 3.813340 5.389861 4.661912 2.759256 4.691927 15 H 4.083366 5.935836 5.568987 2.463701 4.774332 16 H 4.463366 5.914989 4.975488 3.476856 5.355827 17 C 4.282880 4.671334 2.743940 4.647320 5.371422 18 H 4.811490 5.291460 3.406444 4.978402 5.881887 19 H 4.842877 4.745697 2.435101 5.553143 5.912713 11 12 13 14 15 11 O 0.000000 12 S 1.691478 0.000000 13 O 2.581622 1.460715 0.000000 14 C 1.431449 2.714802 3.570183 0.000000 15 H 1.993147 3.583614 4.399149 1.108872 0.000000 16 H 2.081031 3.048612 3.504477 1.106802 1.803836 17 C 2.727004 1.844164 2.625884 2.829140 3.921480 18 H 3.097936 2.455198 2.721892 2.952250 4.047964 19 H 3.683270 2.429226 3.005799 3.921988 5.003499 16 17 18 19 16 H 0.000000 17 C 2.901866 0.000000 18 H 2.595512 1.109299 0.000000 19 H 3.987528 1.104524 1.751251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647202 0.7011039 0.5759509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1173564294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777242883736E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184818 0.000097336 0.000229774 2 6 -0.000154552 0.000023567 -0.000222831 3 6 -0.000026420 -0.000065254 -0.000353383 4 6 -0.000017414 -0.000051742 -0.000128547 5 6 -0.000056498 0.000022543 0.000301799 6 6 -0.000180985 0.000113018 0.000497893 7 1 -0.000018214 0.000014142 0.000032066 8 1 -0.000017244 0.000005876 -0.000037000 9 1 0.000000049 -0.000000887 0.000042114 10 1 -0.000004319 0.000009569 0.000076836 11 8 -0.000138565 -0.000260079 -0.000666752 12 16 0.000971687 0.000008020 0.000192271 13 8 -0.000222769 0.000498184 0.001091000 14 6 0.000066200 -0.000095173 -0.000320113 15 1 0.000005400 -0.000008223 -0.000026318 16 1 0.000018755 -0.000006346 -0.000035131 17 6 -0.000012210 -0.000250051 -0.000530684 18 1 -0.000016138 -0.000063302 -0.000062183 19 1 -0.000011946 0.000008800 -0.000080811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091000 RMS 0.000271362 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018821967 at pt 95 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.75910 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953418 -1.080697 -0.221073 2 6 0 -1.679957 -1.559864 0.094351 3 6 0 -0.632303 -0.658737 0.334738 4 6 0 -0.874516 0.728808 0.264486 5 6 0 -2.152122 1.200017 -0.055746 6 6 0 -3.190106 0.296101 -0.298308 7 1 0 -3.764880 -1.782604 -0.409908 8 1 0 -1.502323 -2.631873 0.153275 9 1 0 -2.338262 2.271335 -0.122563 10 1 0 -4.183061 0.664193 -0.550738 11 8 0 1.345669 1.312393 -0.415492 12 16 0 1.935684 -0.270866 -0.470075 13 8 0 3.211572 -0.347966 0.237434 14 6 0 0.283918 1.662351 0.478681 15 1 0 0.064038 2.711615 0.195401 16 1 0 0.656141 1.640813 1.520761 17 6 0 0.739001 -1.128096 0.640698 18 1 0 1.005710 -0.937955 1.700761 19 1 0 0.868094 -2.217680 0.512916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423747 1.402638 0.000000 4 C 2.798555 2.432222 1.410278 0.000000 5 C 2.423028 2.803999 2.432548 1.398879 0.000000 6 C 1.399128 2.424735 2.802644 2.421968 1.397609 7 H 1.089404 2.156570 3.410368 3.887955 3.409170 8 H 2.156839 1.088222 2.164054 3.420626 3.892211 9 H 3.409434 3.893393 3.421219 2.161423 1.089420 10 H 2.159941 3.410001 3.891284 3.408113 2.157971 11 O 4.924107 4.202882 2.891465 2.394194 3.518038 12 S 4.961970 3.879814 2.718957 3.071833 4.364095 13 O 6.225289 5.041450 3.857644 4.225670 5.590296 14 C 4.300502 3.793045 2.499526 1.503114 2.536465 15 H 4.864167 4.614896 3.444355 2.194808 2.694321 16 H 4.844535 4.211452 2.890444 2.180112 3.250540 17 C 3.791946 2.517196 1.481346 2.488587 3.776736 18 H 4.403239 3.190632 2.151063 2.894173 4.198588 19 H 4.054062 2.664673 2.171000 3.432229 4.596273 6 7 8 9 10 6 C 0.000000 7 H 2.159591 0.000000 8 H 3.409628 2.481450 0.000000 9 H 2.158257 4.307229 4.981599 0.000000 10 H 1.088657 2.486267 4.306511 2.483852 0.000000 11 O 4.649714 5.974675 4.898141 3.817949 5.568241 12 S 5.159911 5.897915 4.216968 4.984995 6.190306 13 O 6.456262 7.151790 5.238714 6.147438 7.505083 14 C 3.813029 5.389811 4.662286 2.758294 4.691474 15 H 4.082635 5.935066 5.568494 2.462924 4.773522 16 H 4.462160 5.915461 4.978436 3.473402 5.353762 17 C 4.283451 4.670877 2.742711 4.648467 5.372012 18 H 4.808746 5.284589 3.399162 4.980583 5.878731 19 H 4.842124 4.743979 2.433059 5.553000 5.911913 11 12 13 14 15 11 O 0.000000 12 S 1.690504 0.000000 13 O 2.581607 1.460959 0.000000 14 C 1.431549 2.714001 3.559597 0.000000 15 H 1.993388 3.583450 4.389735 1.108851 0.000000 16 H 2.081439 3.042233 3.483159 1.106772 1.803825 17 C 2.727557 1.844102 2.623896 2.831951 3.923933 18 H 3.107759 2.454056 2.712054 2.962441 4.058598 19 H 3.681227 2.428189 3.010582 3.923911 5.004525 16 17 18 19 16 H 0.000000 17 C 2.906585 0.000000 18 H 2.608571 1.109514 0.000000 19 H 3.993575 1.104620 1.751460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3705984 0.6999396 0.5750566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1012036189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778621566174E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164216 0.000092728 0.000208375 2 6 -0.000142170 0.000023606 -0.000213780 3 6 -0.000022446 -0.000059704 -0.000328316 4 6 -0.000014080 -0.000047764 -0.000115688 5 6 -0.000045758 0.000020567 0.000292225 6 6 -0.000161067 0.000104664 0.000469153 7 1 -0.000016231 0.000013235 0.000028687 8 1 -0.000016202 0.000006284 -0.000035562 9 1 0.000000934 -0.000001503 0.000040833 10 1 -0.000002150 0.000008313 0.000072433 11 8 -0.000130740 -0.000253800 -0.000633095 12 16 0.000902918 0.000001240 0.000196446 13 8 -0.000242635 0.000480051 0.001016429 14 6 0.000065836 -0.000088796 -0.000305765 15 1 0.000005340 -0.000007873 -0.000025620 16 1 0.000018156 -0.000005336 -0.000034085 17 6 -0.000008787 -0.000236470 -0.000496328 18 1 -0.000015447 -0.000059939 -0.000060513 19 1 -0.000011254 0.000010498 -0.000075830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016429 RMS 0.000255134 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020134815 at pt 95 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.02834 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957781 -1.078522 -0.216279 2 6 0 -1.682717 -1.559610 0.089348 3 6 0 -0.632688 -0.660263 0.326893 4 6 0 -0.874218 0.727562 0.261896 5 6 0 -2.153535 1.200821 -0.048783 6 6 0 -3.193982 0.298734 -0.287098 7 1 0 -3.770968 -1.779181 -0.402254 8 1 0 -1.505661 -2.631975 0.143441 9 1 0 -2.339070 2.272516 -0.111117 10 1 0 -4.188366 0.668467 -0.531326 11 8 0 1.343159 1.308107 -0.426950 12 16 0 1.942907 -0.270866 -0.469011 13 8 0 3.209246 -0.339424 0.256801 14 6 0 0.285562 1.660401 0.471392 15 1 0 0.065449 2.709542 0.187919 16 1 0 0.661654 1.639537 1.512065 17 6 0 0.738248 -1.133633 0.628667 18 1 0 1.002977 -0.953952 1.691273 19 1 0 0.865281 -2.222350 0.491023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424053 1.402788 0.000000 4 C 2.798540 2.431995 1.410183 0.000000 5 C 2.422865 2.803700 2.432640 1.398981 0.000000 6 C 1.399157 2.424681 2.803014 2.422105 1.397529 7 H 1.089396 2.156543 3.410636 3.887932 3.409024 8 H 2.156679 1.088228 2.164113 3.420415 3.891917 9 H 3.409298 3.893093 3.421225 2.161438 1.089421 10 H 2.159992 3.409962 3.891646 3.408266 2.157959 11 O 4.923257 4.200749 2.889070 2.393387 3.518719 12 S 4.973220 3.888158 2.723744 3.076893 4.373018 13 O 6.229149 5.044621 3.855945 4.220564 5.587947 14 C 4.300450 3.793225 2.499909 1.503053 2.535939 15 H 4.863407 4.614267 3.444168 2.194696 2.693725 16 H 4.845134 4.213637 2.892928 2.180257 3.248692 17 C 3.791781 2.516623 1.481423 2.489702 3.777701 18 H 4.397940 3.185269 2.150160 2.897321 4.199335 19 H 4.052705 2.663242 2.170476 3.432249 4.595948 6 7 8 9 10 6 C 0.000000 7 H 2.159608 0.000000 8 H 3.409523 2.481261 0.000000 9 H 2.158161 4.307127 4.981305 0.000000 10 H 1.088646 2.486336 4.306406 2.483836 0.000000 11 O 4.650165 5.973797 4.895443 3.819508 5.569363 12 S 5.171572 5.909977 4.224044 4.993216 6.203123 13 O 6.457894 7.157559 5.243948 6.143404 7.507440 14 C 3.812699 5.389752 4.662673 2.757299 4.690993 15 H 4.081853 5.934226 5.567959 2.462139 4.772656 16 H 4.461016 5.916112 4.981586 3.469830 5.351739 17 C 4.284009 4.670392 2.741459 4.649626 5.372586 18 H 4.806001 5.277728 3.391874 4.982769 5.875563 19 H 4.841379 4.742272 2.431043 5.552860 5.911123 11 12 13 14 15 11 O 0.000000 12 S 1.689563 0.000000 13 O 2.581503 1.461205 0.000000 14 C 1.431656 2.713105 3.548701 0.000000 15 H 1.993646 3.583188 4.380000 1.108829 0.000000 16 H 2.081843 3.035772 3.461532 1.106743 1.803810 17 C 2.728065 1.844035 2.622000 2.834835 3.926438 18 H 3.117612 2.452937 2.702402 2.972817 4.069425 19 H 3.679018 2.427187 3.015700 3.925840 5.005513 16 17 18 19 16 H 0.000000 17 C 2.911483 0.000000 18 H 2.621985 1.109729 0.000000 19 H 3.999770 1.104712 1.751683 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761943 0.6988496 0.5742341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0883506981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779916070668E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145787 0.000087695 0.000190250 2 6 -0.000131252 0.000023486 -0.000203102 3 6 -0.000018997 -0.000054702 -0.000304853 4 6 -0.000011264 -0.000044139 -0.000105407 5 6 -0.000035865 0.000018086 0.000279739 6 6 -0.000142828 0.000096280 0.000440642 7 1 -0.000014410 0.000012371 0.000025893 8 1 -0.000015282 0.000006619 -0.000033844 9 1 0.000001760 -0.000002099 0.000039142 10 1 -0.000000118 0.000007076 0.000068095 11 8 -0.000120290 -0.000244835 -0.000595416 12 16 0.000837436 -0.000002793 0.000199554 13 8 -0.000258754 0.000458925 0.000942103 14 6 0.000064267 -0.000082453 -0.000291048 15 1 0.000005182 -0.000007514 -0.000024886 16 1 0.000017251 -0.000004368 -0.000032802 17 6 -0.000005625 -0.000223251 -0.000463857 18 1 -0.000014845 -0.000056707 -0.000059133 19 1 -0.000010580 0.000012323 -0.000071068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942103 RMS 0.000239012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021657669 at pt 95 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.29759 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961980 -1.076348 -0.211591 2 6 0 -1.685397 -1.559338 0.084293 3 6 0 -0.633028 -0.661776 0.319101 4 6 0 -0.873835 0.726316 0.259366 5 6 0 -2.154808 1.201607 -0.041699 6 6 0 -3.197667 0.301345 -0.275863 7 1 0 -3.776845 -1.775762 -0.394838 8 1 0 -1.508947 -2.632044 0.133492 9 1 0 -2.339723 2.273666 -0.099464 10 1 0 -4.193417 0.672701 -0.511877 11 8 0 1.340699 1.303727 -0.438434 12 16 0 1.949997 -0.270899 -0.467871 13 8 0 3.206492 -0.330724 0.276093 14 6 0 0.287267 1.658492 0.463995 15 1 0 0.066900 2.707460 0.180168 16 1 0 0.667243 1.638476 1.503245 17 6 0 0.737520 -1.139203 0.616634 18 1 0 1.000261 -0.970113 1.681691 19 1 0 0.862476 -2.226939 0.468996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.424360 1.402937 0.000000 4 C 2.798526 2.431768 1.410091 0.000000 5 C 2.422699 2.803398 2.432733 1.399083 0.000000 6 C 1.399184 2.424626 2.803383 2.422244 1.397448 7 H 1.089388 2.156516 3.410903 3.887910 3.408877 8 H 2.156519 1.088234 2.164172 3.420204 3.891621 9 H 3.409160 3.892792 3.421232 2.161453 1.089422 10 H 2.160043 3.409924 3.892008 3.408418 2.157947 11 O 4.922322 4.198528 2.886635 2.392590 3.519431 12 S 4.984169 3.896287 2.728393 3.081776 4.381703 13 O 6.232482 5.047461 3.854006 4.215055 5.585031 14 C 4.300392 3.793416 2.500316 1.502992 2.535390 15 H 4.862591 4.613600 3.443974 2.194581 2.693103 16 H 4.845843 4.215965 2.895525 2.180412 3.246795 17 C 3.791597 2.516034 1.481507 2.490837 3.778672 18 H 4.392625 3.179879 2.149269 2.900537 4.200108 19 H 4.051361 2.661832 2.169962 3.432265 4.595623 6 7 8 9 10 6 C 0.000000 7 H 2.159624 0.000000 8 H 3.409416 2.481071 0.000000 9 H 2.158063 4.307022 4.981009 0.000000 10 H 1.088635 2.486403 4.306300 2.483819 0.000000 11 O 4.650587 5.972806 4.892634 3.821150 5.570460 12 S 5.182931 5.921712 4.230949 5.001223 6.215614 13 O 6.458902 7.162771 5.248978 6.138762 7.509089 14 C 3.812349 5.389685 4.663080 2.756267 4.690485 15 H 4.081024 5.933321 5.567385 2.461342 4.771737 16 H 4.459897 5.916897 4.984914 3.466120 5.349716 17 C 4.284557 4.669880 2.740185 4.650796 5.373144 18 H 4.803251 5.270844 3.384533 4.984989 5.872382 19 H 4.840640 4.740578 2.429058 5.552718 5.910337 11 12 13 14 15 11 O 0.000000 12 S 1.688656 0.000000 13 O 2.581310 1.461452 0.000000 14 C 1.431766 2.712120 3.537536 0.000000 15 H 1.993916 3.582825 4.369989 1.108808 0.000000 16 H 2.082239 3.029269 3.439686 1.106717 1.803793 17 C 2.728535 1.843964 2.620197 2.837802 3.929002 18 H 3.127487 2.451838 2.692950 2.983405 4.080475 19 H 3.676647 2.426214 3.021135 3.927781 5.006462 16 17 18 19 16 H 0.000000 17 C 2.916594 0.000000 18 H 2.635807 1.109942 0.000000 19 H 4.006148 1.104799 1.751921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815102 0.6978277 0.5734763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0783400028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781126662356E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129138 0.000082288 0.000174731 2 6 -0.000121475 0.000023239 -0.000191091 3 6 -0.000016004 -0.000050135 -0.000282639 4 6 -0.000009033 -0.000040746 -0.000097117 5 6 -0.000026790 0.000015256 0.000264904 6 6 -0.000126071 0.000087910 0.000412233 7 1 -0.000012713 0.000011532 0.000023578 8 1 -0.000014454 0.000006883 -0.000031891 9 1 0.000002516 -0.000002662 0.000037105 10 1 0.000001788 0.000005861 0.000063798 11 8 -0.000108023 -0.000233573 -0.000554832 12 16 0.000774843 -0.000004615 0.000201595 13 8 -0.000271283 0.000435012 0.000868179 14 6 0.000061691 -0.000076138 -0.000275848 15 1 0.000004941 -0.000007148 -0.000024084 16 1 0.000016119 -0.000003452 -0.000031306 17 6 -0.000002677 -0.000210245 -0.000432837 18 1 -0.000014315 -0.000053560 -0.000058020 19 1 -0.000009922 0.000014293 -0.000066457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868179 RMS 0.000222975 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023436928 at pt 95 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.56684 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966037 -1.074182 -0.206959 2 6 0 -1.688015 -1.559051 0.079212 3 6 0 -0.633327 -0.663282 0.311341 4 6 0 -0.873371 0.725067 0.256857 5 6 0 -2.155943 1.202367 -0.034535 6 6 0 -3.201174 0.303925 -0.264597 7 1 0 -3.782548 -1.772352 -0.387563 8 1 0 -1.512202 -2.632083 0.123481 9 1 0 -2.340215 2.274778 -0.087676 10 1 0 -4.198229 0.676886 -0.492383 11 8 0 1.338326 1.299280 -0.449893 12 16 0 1.956966 -0.270949 -0.466654 13 8 0 3.203316 -0.321897 0.295305 14 6 0 0.289018 1.656626 0.456490 15 1 0 0.068371 2.705372 0.172138 16 1 0 0.672847 1.637638 1.494318 17 6 0 0.736813 -1.144812 0.604562 18 1 0 0.997552 -0.986474 1.671982 19 1 0 0.859680 -2.231445 0.446767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396544 0.000000 3 C 2.424667 1.403087 0.000000 4 C 2.798513 2.431543 1.410001 0.000000 5 C 2.422532 2.803093 2.432825 1.399185 0.000000 6 C 1.399211 2.424570 2.803753 2.422384 1.397367 7 H 1.089380 2.156489 3.411172 3.887890 3.408728 8 H 2.156359 1.088240 2.164230 3.419993 3.891322 9 H 3.409019 3.892488 3.421239 2.161467 1.089424 10 H 2.160093 3.409884 3.892370 3.408572 2.157935 11 O 4.921370 4.196278 2.884189 2.391824 3.520204 12 S 4.994856 3.904237 2.732914 3.086474 4.390149 13 O 6.235312 5.049986 3.851834 4.209155 5.581562 14 C 4.300333 3.793624 2.500753 1.502932 2.534817 15 H 4.861725 4.612898 3.443775 2.194461 2.692454 16 H 4.846627 4.218414 2.898234 2.180570 3.244828 17 C 3.791393 2.515428 1.481598 2.491995 3.779648 18 H 4.387272 3.174434 2.148387 2.903843 4.200924 19 H 4.050028 2.660443 2.169457 3.432272 4.595291 6 7 8 9 10 6 C 0.000000 7 H 2.159639 0.000000 8 H 3.409307 2.480881 0.000000 9 H 2.157965 4.306915 4.980710 0.000000 10 H 1.088625 2.486472 4.306193 2.483800 0.000000 11 O 4.651035 5.971780 4.889774 3.822887 5.571590 12 S 5.194008 5.933168 4.237729 5.009003 6.227799 13 O 6.459306 7.167455 5.253817 6.133525 7.510052 14 C 3.811983 5.389617 4.663509 2.755195 4.689951 15 H 4.080148 5.932356 5.566777 2.460529 4.770767 16 H 4.458768 5.917774 4.988402 3.462253 5.347654 17 C 4.285093 4.669341 2.738884 4.651977 5.373687 18 H 4.800497 5.263904 3.377093 4.987268 5.869189 19 H 4.839904 4.738898 2.427108 5.552567 5.909554 11 12 13 14 15 11 O 0.000000 12 S 1.687784 0.000000 13 O 2.581032 1.461699 0.000000 14 C 1.431878 2.711050 3.526140 0.000000 15 H 1.994192 3.582364 4.359749 1.108787 0.000000 16 H 2.082621 3.022760 3.417702 1.106694 1.803776 17 C 2.728971 1.843885 2.618485 2.840862 3.931630 18 H 3.137380 2.450758 2.683709 2.994230 4.091776 19 H 3.674115 2.425267 3.026870 3.929738 5.007369 16 17 18 19 16 H 0.000000 17 C 2.921949 0.000000 18 H 2.650087 1.110154 0.000000 19 H 4.012739 1.104883 1.752174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865465 0.6968685 0.5727773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707601907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782253496824E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113909 0.000076549 0.000161235 2 6 -0.000112613 0.000022885 -0.000178020 3 6 -0.000013394 -0.000045895 -0.000261368 4 6 -0.000007382 -0.000037503 -0.000090285 5 6 -0.000018562 0.000012208 0.000248216 6 6 -0.000110624 0.000079633 0.000383851 7 1 -0.000011111 0.000010707 0.000021634 8 1 -0.000013691 0.000007077 -0.000029757 9 1 0.000003194 -0.000003180 0.000034798 10 1 0.000003580 0.000004673 0.000059520 11 8 -0.000094640 -0.000220423 -0.000512340 12 16 0.000714823 -0.000004746 0.000202639 13 8 -0.000280407 0.000408626 0.000794782 14 6 0.000058294 -0.000069866 -0.000260098 15 1 0.000004635 -0.000006775 -0.000023190 16 1 0.000014825 -0.000002601 -0.000029629 17 6 0.000000102 -0.000197333 -0.000402900 18 1 -0.000013841 -0.000050457 -0.000057152 19 1 -0.000009277 0.000016420 -0.000061935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794782 RMS 0.000207029 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025536243 at pt 95 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.83609 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969973 -1.072029 -0.202341 2 6 0 -1.690582 -1.558754 0.074130 3 6 0 -0.633589 -0.664783 0.303593 4 6 0 -0.872824 0.723811 0.254336 5 6 0 -2.156941 1.203094 -0.027329 6 6 0 -3.204513 0.306469 -0.253297 7 1 0 -3.788104 -1.768957 -0.380343 8 1 0 -1.515444 -2.632096 0.113456 9 1 0 -2.340542 2.275842 -0.075815 10 1 0 -4.202811 0.681013 -0.472838 11 8 0 1.336072 1.294795 -0.461285 12 16 0 1.963824 -0.270999 -0.465362 13 8 0 3.199723 -0.312977 0.314434 14 6 0 0.290802 1.654807 0.448876 15 1 0 0.069847 2.703278 0.163822 16 1 0 0.678412 1.637027 1.485299 17 6 0 0.736127 -1.150463 0.592417 18 1 0 0.994843 -1.003070 1.662114 19 1 0 0.856890 -2.235862 0.424273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396488 0.000000 3 C 2.424976 1.403237 0.000000 4 C 2.798504 2.431318 1.409912 0.000000 5 C 2.422361 2.802783 2.432915 1.399287 0.000000 6 C 1.399236 2.424511 2.804124 2.422528 1.397286 7 H 1.089372 2.156462 3.411442 3.887874 3.408577 8 H 2.156198 1.088247 2.164288 3.419783 3.891018 9 H 3.408875 3.892179 3.421245 2.161481 1.089425 10 H 2.160142 3.409843 3.892732 3.408728 2.157923 11 O 4.920460 4.194049 2.881761 2.391100 3.521061 12 S 5.005315 3.912039 2.737318 3.090985 4.398355 13 O 6.237657 5.052207 3.849437 4.202878 5.577556 14 C 4.300275 3.793850 2.501220 1.502873 2.534218 15 H 4.860814 4.612165 3.443572 2.194336 2.691778 16 H 4.847455 4.220965 2.901052 2.180726 3.242772 17 C 3.791169 2.514804 1.481697 2.493176 3.780629 18 H 4.381862 3.168909 2.147512 2.907256 4.201800 19 H 4.048708 2.659077 2.168958 3.432266 4.594948 6 7 8 9 10 6 C 0.000000 7 H 2.159655 0.000000 8 H 3.409197 2.480691 0.000000 9 H 2.157864 4.306805 4.980408 0.000000 10 H 1.088614 2.486542 4.306085 2.483778 0.000000 11 O 4.651555 5.970788 4.886915 3.824727 5.572799 12 S 5.204820 5.944391 4.244422 5.016544 6.239694 13 O 6.459124 7.171633 5.258470 6.127710 7.510349 14 C 3.811599 5.389549 4.663965 2.754080 4.689391 15 H 4.079229 5.931338 5.566138 2.459696 4.769748 16 H 4.457602 5.918708 4.992031 3.458214 5.345522 17 C 4.285619 4.668775 2.737556 4.653170 5.374215 18 H 4.797738 5.256881 3.369512 4.989635 5.865984 19 H 4.839168 4.737233 2.425197 5.552399 5.908769 11 12 13 14 15 11 O 0.000000 12 S 1.686950 0.000000 13 O 2.580672 1.461948 0.000000 14 C 1.431988 2.709901 3.514552 0.000000 15 H 1.994470 3.581807 4.349323 1.108768 0.000000 16 H 2.082985 3.016277 3.395652 1.106676 1.803758 17 C 2.729379 1.843799 2.616862 2.844022 3.934329 18 H 3.147292 2.449695 2.674690 3.005318 4.103354 19 H 3.671426 2.424343 3.032889 3.931713 5.008230 16 17 18 19 16 H 0.000000 17 C 2.927571 0.000000 18 H 2.664865 1.110365 0.000000 19 H 4.019565 1.104964 1.752443 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913016 0.6959677 0.5721315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652484941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783296748169E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099858 0.000070564 0.000149248 2 6 -0.000104411 0.000022455 -0.000164158 3 6 -0.000011113 -0.000041939 -0.000240777 4 6 -0.000006314 -0.000034324 -0.000084477 5 6 -0.000011158 0.000009065 0.000230174 6 6 -0.000096356 0.000071482 0.000355435 7 1 -0.000009581 0.000009891 0.000019967 8 1 -0.000012971 0.000007206 -0.000027488 9 1 0.000003787 -0.000003645 0.000032285 10 1 0.000005266 0.000003519 0.000055240 11 8 -0.000080764 -0.000205778 -0.000468779 12 16 0.000657056 -0.000003684 0.000202681 13 8 -0.000286237 0.000380151 0.000722091 14 6 0.000054266 -0.000063664 -0.000243781 15 1 0.000004282 -0.000006398 -0.000022188 16 1 0.000013426 -0.000001823 -0.000027804 17 6 0.000002739 -0.000184415 -0.000373720 18 1 -0.000013416 -0.000047371 -0.000056505 19 1 -0.000008643 0.000018708 -0.000057442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722091 RMS 0.000191196 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028035608 at pt 143 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.10534 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973801 -1.069894 -0.197699 2 6 0 -1.693110 -1.558450 0.069072 3 6 0 -0.633816 -0.666280 0.295842 4 6 0 -0.872198 0.722545 0.251776 5 6 0 -2.157803 1.203783 -0.020113 6 6 0 -3.207692 0.308969 -0.241964 7 1 0 -3.793536 -1.765582 -0.373102 8 1 0 -1.518686 -2.632083 0.103462 9 1 0 -2.340703 2.276854 -0.063937 10 1 0 -4.207174 0.685076 -0.453239 11 8 0 1.333963 1.290295 -0.472573 12 16 0 1.970579 -0.271036 -0.463993 13 8 0 3.195720 -0.303996 0.333479 14 6 0 0.292606 1.653040 0.441151 15 1 0 0.071312 2.701181 0.155217 16 1 0 0.683895 1.636648 1.476201 17 6 0 0.735458 -1.156161 0.580168 18 1 0 0.992129 -1.019935 1.652055 19 1 0 0.854107 -2.240183 0.401456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396432 0.000000 3 C 2.425287 1.403388 0.000000 4 C 2.798499 2.431093 1.409823 0.000000 5 C 2.422189 2.802467 2.433002 1.399390 0.000000 6 C 1.399260 2.424449 2.804494 2.422675 1.397204 7 H 1.089365 2.156435 3.411713 3.887861 3.408425 8 H 2.156036 1.088254 2.164345 3.419572 3.890709 9 H 3.408728 3.891866 3.421248 2.161494 1.089428 10 H 2.160192 3.409800 3.893093 3.408887 2.157911 11 O 4.919642 4.191885 2.879375 2.390433 3.522020 12 S 5.015574 3.919721 2.741612 3.095305 4.406320 13 O 6.239530 5.054129 3.846818 4.196239 5.573026 14 C 4.300222 3.794097 2.501722 1.502815 2.533593 15 H 4.859863 4.611405 3.443366 2.194205 2.691076 16 H 4.848303 4.223601 2.903977 2.180877 3.240612 17 C 3.790926 2.514160 1.481801 2.494381 3.781618 18 H 4.376378 3.163280 2.146644 2.910797 4.202754 19 H 4.047399 2.657735 2.168465 3.432243 4.594586 6 7 8 9 10 6 C 0.000000 7 H 2.159670 0.000000 8 H 3.409083 2.480500 0.000000 9 H 2.157761 4.306692 4.980100 0.000000 10 H 1.088604 2.486613 4.305976 2.483753 0.000000 11 O 4.652183 5.969885 4.884105 3.826676 5.574124 12 S 5.215381 5.955414 4.251061 5.023837 6.251312 13 O 6.458370 7.175318 5.262939 6.121331 7.509995 14 C 3.811201 5.389485 4.664450 2.752920 4.688806 15 H 4.078271 5.930274 5.565472 2.458841 4.768683 16 H 4.456374 5.919669 4.995782 3.453994 5.343293 17 C 4.286134 4.668181 2.736195 4.654377 5.374728 18 H 4.794976 5.249747 3.361749 4.992115 5.862771 19 H 4.838427 4.735586 2.423331 5.552209 5.907978 11 12 13 14 15 11 O 0.000000 12 S 1.686153 0.000000 13 O 2.580237 1.462196 0.000000 14 C 1.432096 2.708681 3.502807 0.000000 15 H 1.994744 3.581160 4.338754 1.108751 0.000000 16 H 2.083330 3.009845 3.373599 1.106663 1.803742 17 C 2.729765 1.843703 2.615325 2.847289 3.937100 18 H 3.157224 2.448647 2.665900 3.016690 4.115232 19 H 3.668578 2.423438 3.039176 3.933707 5.009040 16 17 18 19 16 H 0.000000 17 C 2.933481 0.000000 18 H 2.680180 1.110576 0.000000 19 H 4.026645 1.105043 1.752728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957723 0.6951214 0.5715343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614899770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784256699270E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086727 0.000064371 0.000138300 2 6 -0.000096762 0.000021954 -0.000149774 3 6 -0.000009117 -0.000038162 -0.000220693 4 6 -0.000005779 -0.000031194 -0.000079299 5 6 -0.000004605 0.000005911 0.000211185 6 6 -0.000083135 0.000063576 0.000326983 7 1 -0.000008109 0.000009079 0.000018499 8 1 -0.000012276 0.000007273 -0.000025120 9 1 0.000004290 -0.000004052 0.000029619 10 1 0.000006840 0.000002405 0.000050967 11 8 -0.000066893 -0.000190076 -0.000424911 12 16 0.000601357 -0.000001806 0.000201816 13 8 -0.000288950 0.000350007 0.000650222 14 6 0.000049746 -0.000057554 -0.000226876 15 1 0.000003901 -0.000006021 -0.000021072 16 1 0.000011980 -0.000001124 -0.000025861 17 6 0.000005292 -0.000171487 -0.000344999 18 1 -0.000013026 -0.000044255 -0.000056055 19 1 -0.000008028 0.000021155 -0.000052932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650222 RMS 0.000175516 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031038909 at pt 143 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.37459 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977533 -1.067783 -0.193000 2 6 0 -1.695607 -1.558140 0.064059 3 6 0 -0.634011 -0.667774 0.288076 4 6 0 -0.871495 0.721269 0.249153 5 6 0 -2.158530 1.204430 -0.012915 6 6 0 -3.210717 0.311421 -0.230597 7 1 0 -3.798863 -1.762236 -0.365774 8 1 0 -1.521938 -2.632049 0.093539 9 1 0 -2.340695 2.277808 -0.052093 10 1 0 -4.211324 0.689067 -0.433588 11 8 0 1.332018 1.285805 -0.483729 12 16 0 1.977238 -0.271048 -0.462548 13 8 0 3.191309 -0.294985 0.352439 14 6 0 0.294419 1.651327 0.433319 15 1 0 0.072754 2.699084 0.146325 16 1 0 0.689258 1.636503 1.467036 17 6 0 0.734807 -1.161905 0.567788 18 1 0 0.989407 -1.037098 1.641774 19 1 0 0.851329 -2.244400 0.378261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425601 1.403540 0.000000 4 C 2.798500 2.430869 1.409735 0.000000 5 C 2.422014 2.802145 2.433085 1.399494 0.000000 6 C 1.399283 2.424384 2.804864 2.422828 1.397122 7 H 1.089357 2.156408 3.411988 3.887854 3.408271 8 H 2.155874 1.088261 2.164403 3.419361 3.890393 9 H 3.408577 3.891546 3.421248 2.161507 1.089430 10 H 2.160242 3.409754 3.893454 3.409050 2.157899 11 O 4.918956 4.189822 2.877050 2.389830 3.523097 12 S 5.025654 3.927304 2.745805 3.099435 4.414044 13 O 6.240940 5.055756 3.843980 4.189250 5.567989 14 C 4.300175 3.794369 2.502260 1.502759 2.532943 15 H 4.858876 4.610620 3.443158 2.194067 2.690348 16 H 4.849148 4.226307 2.907005 2.181019 3.238339 17 C 3.790663 2.513495 1.481913 2.495612 3.782612 18 H 4.370806 3.157526 2.145782 2.914481 4.203802 19 H 4.046103 2.656418 2.167975 3.432197 4.594202 6 7 8 9 10 6 C 0.000000 7 H 2.159685 0.000000 8 H 3.408967 2.480309 0.000000 9 H 2.157656 4.306577 4.979786 0.000000 10 H 1.088593 2.486686 4.305865 2.483724 0.000000 11 O 4.652950 5.969121 4.881381 3.828734 5.575594 12 S 5.225701 5.966268 4.257675 5.030874 6.262664 13 O 6.457058 7.178521 5.267219 6.114407 7.509005 14 C 3.810789 5.389427 4.664967 2.751714 4.688197 15 H 4.077277 5.929168 5.564783 2.457962 4.767576 16 H 4.455065 5.920629 4.999642 3.449586 5.340946 17 C 4.286638 4.667558 2.734800 4.655598 5.375226 18 H 4.792214 5.242481 3.353767 4.994734 5.859554 19 H 4.837679 4.733957 2.421515 5.551989 5.907180 11 12 13 14 15 11 O 0.000000 12 S 1.685393 0.000000 13 O 2.579735 1.462445 0.000000 14 C 1.432199 2.707395 3.490937 0.000000 15 H 1.995011 3.580429 4.328084 1.108735 0.000000 16 H 2.083653 3.003487 3.351600 1.106656 1.803727 17 C 2.730134 1.843598 2.613872 2.850667 3.939946 18 H 3.167178 2.447613 2.657346 3.028366 4.127429 19 H 3.665574 2.422550 3.045717 3.935717 5.009790 16 17 18 19 16 H 0.000000 17 C 2.939695 0.000000 18 H 2.696064 1.110785 0.000000 19 H 4.033993 1.105121 1.753028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999542 0.6943267 0.5709821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592151574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000127 -0.000158 -0.000260 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785133802723E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074369 0.000058063 0.000128010 2 6 -0.000089498 0.000021405 -0.000135091 3 6 -0.000007365 -0.000034563 -0.000200942 4 6 -0.000005738 -0.000028061 -0.000074419 5 6 0.000001121 0.000002836 0.000191612 6 6 -0.000070895 0.000055936 0.000298532 7 1 -0.000006674 0.000008278 0.000017152 8 1 -0.000011594 0.000007289 -0.000022701 9 1 0.000004701 -0.000004398 0.000026875 10 1 0.000008311 0.000001340 0.000046694 11 8 -0.000053472 -0.000173635 -0.000381302 12 16 0.000547571 0.000000438 0.000200002 13 8 -0.000288674 0.000318656 0.000579378 14 6 0.000044908 -0.000051582 -0.000209463 15 1 0.000003504 -0.000005651 -0.000019835 16 1 0.000010520 -0.000000514 -0.000023841 17 6 0.000007735 -0.000158506 -0.000316517 18 1 -0.000012668 -0.000041091 -0.000055787 19 1 -0.000007424 0.000023763 -0.000048355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579378 RMS 0.000160036 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034688777 at pt 143 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.64384 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981178 -1.065702 -0.188216 2 6 0 -1.698079 -1.557829 0.059112 3 6 0 -0.634176 -0.669264 0.280286 4 6 0 -0.870718 0.719981 0.246450 5 6 0 -2.159126 1.205031 -0.005760 6 6 0 -3.213593 0.313818 -0.219198 7 1 0 -3.804095 -1.758925 -0.358305 8 1 0 -1.525205 -2.631996 0.083727 9 1 0 -2.340521 2.278701 -0.040325 10 1 0 -4.215264 0.692979 -0.413888 11 8 0 1.330254 1.281343 -0.494731 12 16 0 1.983807 -0.271025 -0.461027 13 8 0 3.186494 -0.285973 0.371312 14 6 0 0.296233 1.649674 0.425382 15 1 0 0.074160 2.696989 0.137147 16 1 0 0.694473 1.636596 1.457815 17 6 0 0.734172 -1.167696 0.555251 18 1 0 0.986675 -1.054581 1.631241 19 1 0 0.848556 -2.248498 0.354642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396318 0.000000 3 C 2.425917 1.403693 0.000000 4 C 2.798507 2.430646 1.409645 0.000000 5 C 2.421836 2.801815 2.433163 1.399599 0.000000 6 C 1.399305 2.424315 2.805233 2.422986 1.397039 7 H 1.089350 2.156382 3.412265 3.887854 3.408115 8 H 2.155710 1.088268 2.164460 3.419150 3.890070 9 H 3.408423 3.891218 3.421243 2.161520 1.089434 10 H 2.160291 3.409705 3.893813 3.409218 2.157886 11 O 4.918436 4.187892 2.874805 2.389300 3.524300 12 S 5.035574 3.934804 2.749904 3.103373 4.421527 13 O 6.241893 5.057088 3.840927 4.181926 5.562458 14 C 4.300138 3.794668 2.502836 1.502704 2.532267 15 H 4.857859 4.609815 3.442948 2.193924 2.689596 16 H 4.849973 4.229068 2.910132 2.181149 3.235943 17 C 3.790378 2.512807 1.482030 2.496869 3.783615 18 H 4.365135 3.151627 2.144926 2.918326 4.204960 19 H 4.044819 2.655129 2.167487 3.432124 4.593790 6 7 8 9 10 6 C 0.000000 7 H 2.159701 0.000000 8 H 3.408848 2.480118 0.000000 9 H 2.157548 4.306459 4.979466 0.000000 10 H 1.088583 2.486762 4.305752 2.483692 0.000000 11 O 4.653877 5.968533 4.878780 3.830901 5.577229 12 S 5.235789 5.976973 4.264283 5.037649 6.273755 13 O 6.455198 7.181245 5.271304 6.106955 7.507391 14 C 3.810364 5.389379 4.665519 2.750460 4.687563 15 H 4.076249 5.928027 5.564073 2.457060 4.766430 16 H 4.453661 5.921568 5.003595 3.444983 5.338465 17 C 4.287133 4.666905 2.733367 4.656834 5.375710 18 H 4.789457 5.235062 3.345532 4.997513 5.856338 19 H 4.836922 4.732350 2.419754 5.551734 5.906370 11 12 13 14 15 11 O 0.000000 12 S 1.684670 0.000000 13 O 2.579174 1.462692 0.000000 14 C 1.432297 2.706050 3.478975 0.000000 15 H 1.995269 3.579619 4.317352 1.108723 0.000000 16 H 2.083953 2.997224 3.329705 1.106655 1.803715 17 C 2.730489 1.843482 2.612500 2.854160 3.942870 18 H 3.177160 2.446592 2.649034 3.040362 4.139962 19 H 3.662410 2.421675 3.052497 3.937742 5.010473 16 17 18 19 16 H 0.000000 17 C 2.946227 0.000000 18 H 2.712543 1.110994 0.000000 19 H 4.041619 1.105197 1.753345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038417 0.6935814 0.5704717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581989542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785928718775E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062676 0.000051711 0.000118076 2 6 -0.000082520 0.000020831 -0.000120357 3 6 -0.000005801 -0.000031113 -0.000181439 4 6 -0.000006157 -0.000024922 -0.000069616 5 6 0.000006038 -0.000000088 0.000171819 6 6 -0.000059561 0.000048617 0.000270112 7 1 -0.000005272 0.000007492 0.000015876 8 1 -0.000010911 0.000007250 -0.000020269 9 1 0.000005021 -0.000004685 0.000024100 10 1 0.000009671 0.000000329 0.000042423 11 8 -0.000040844 -0.000156811 -0.000338465 12 16 0.000495532 0.000002743 0.000197246 13 8 -0.000285498 0.000286545 0.000509754 14 6 0.000039889 -0.000045789 -0.000191593 15 1 0.000003106 -0.000005291 -0.000018483 16 1 0.000009079 0.000000008 -0.000021771 17 6 0.000010076 -0.000145487 -0.000288062 18 1 -0.000012335 -0.000037859 -0.000055675 19 1 -0.000006837 0.000026518 -0.000043678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509754 RMS 0.000144807 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039164676 at pt 143 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.91309 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984739 -1.063656 -0.183324 2 6 0 -1.700528 -1.557518 0.054248 3 6 0 -0.634312 -0.670751 0.272467 4 6 0 -0.869868 0.718683 0.243651 5 6 0 -2.159592 1.205585 0.001331 6 6 0 -3.216323 0.316158 -0.207772 7 1 0 -3.809240 -1.755657 -0.350650 8 1 0 -1.528493 -2.631927 0.074058 9 1 0 -2.340182 2.279531 -0.028670 10 1 0 -4.218999 0.696807 -0.394149 11 8 0 1.328684 1.276929 -0.505561 12 16 0 1.990288 -0.270958 -0.459428 13 8 0 3.181280 -0.276991 0.390097 14 6 0 0.298039 1.648083 0.417342 15 1 0 0.075519 2.694901 0.127689 16 1 0 0.699514 1.636928 1.448551 17 6 0 0.733552 -1.173533 0.542537 18 1 0 0.983934 -1.072408 1.620429 19 1 0 0.845788 -2.252466 0.330559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396259 0.000000 3 C 2.426237 1.403848 0.000000 4 C 2.798521 2.430424 1.409555 0.000000 5 C 2.421656 2.801477 2.433234 1.399707 0.000000 6 C 1.399326 2.424242 2.805601 2.423151 1.396955 7 H 1.089342 2.156356 3.412545 3.887861 3.407959 8 H 2.155545 1.088276 2.164517 3.418938 3.889739 9 H 3.408265 3.890884 3.421234 2.161533 1.089438 10 H 2.160341 3.409653 3.894171 3.409390 2.157873 11 O 4.918109 4.186120 2.872654 2.388847 3.525635 12 S 5.045345 3.942236 2.753912 3.107122 4.428768 13 O 6.242391 5.058122 3.837660 4.174281 5.556446 14 C 4.300112 3.794994 2.503449 1.502651 2.531565 15 H 4.856816 4.608992 3.442737 2.193774 2.688820 16 H 4.850762 4.231875 2.913357 2.181265 3.233418 17 C 3.790071 2.512095 1.482154 2.498154 3.784625 18 H 4.359355 3.145567 2.144074 2.922347 4.206244 19 H 4.043549 2.653870 2.167001 3.432019 4.593344 6 7 8 9 10 6 C 0.000000 7 H 2.159718 0.000000 8 H 3.408725 2.479927 0.000000 9 H 2.157438 4.306338 4.979138 0.000000 10 H 1.088572 2.486840 4.305637 2.483656 0.000000 11 O 4.654981 5.968153 4.876328 3.833172 5.579045 12 S 5.245649 5.987545 4.270902 5.044157 6.284590 13 O 6.452798 7.183491 5.275184 6.098993 7.505162 14 C 3.809926 5.389342 4.666106 2.749157 4.686905 15 H 4.075191 5.926857 5.563347 2.456133 4.765248 16 H 4.452148 5.922468 5.007631 3.440185 5.335835 17 C 4.287617 4.666221 2.731892 4.658087 5.376180 18 H 4.786710 5.227476 3.337012 5.000477 5.853133 19 H 4.836153 4.730767 2.418055 5.551436 5.905546 11 12 13 14 15 11 O 0.000000 12 S 1.683984 0.000000 13 O 2.578563 1.462939 0.000000 14 C 1.432387 2.704653 3.466948 0.000000 15 H 1.995513 3.578738 4.306594 1.108713 0.000000 16 H 2.084228 2.991072 3.307956 1.106661 1.803705 17 C 2.730834 1.843356 2.611206 2.857772 3.945870 18 H 3.187173 2.445583 2.640972 3.052694 4.152844 19 H 3.659087 2.420813 3.059505 3.939776 5.011079 16 17 18 19 16 H 0.000000 17 C 2.953084 0.000000 18 H 2.729641 1.111201 0.000000 19 H 4.049529 1.105273 1.753677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074286 0.6928837 0.5700006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582556807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786642337368E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051572 0.000045396 0.000108231 2 6 -0.000075747 0.000020248 -0.000105780 3 6 -0.000004405 -0.000027817 -0.000162120 4 6 -0.000006985 -0.000021761 -0.000064702 5 6 0.000010173 -0.000002816 0.000152106 6 6 -0.000049091 0.000041666 0.000241813 7 1 -0.000003899 0.000006725 0.000014627 8 1 -0.000010221 0.000007169 -0.000017856 9 1 0.000005250 -0.000004913 0.000021334 10 1 0.000010918 -0.000000620 0.000038166 11 8 -0.000029272 -0.000139916 -0.000296799 12 16 0.000445195 0.000004830 0.000193600 13 8 -0.000279586 0.000254120 0.000441518 14 6 0.000034801 -0.000040216 -0.000173350 15 1 0.000002718 -0.000004945 -0.000017021 16 1 0.000007685 0.000000438 -0.000019682 17 6 0.000012329 -0.000132455 -0.000259513 18 1 -0.000012023 -0.000034541 -0.000055699 19 1 -0.000006267 0.000029409 -0.000038872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445195 RMS 0.000129893 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 = 0.000000022 at pt 26 Maximum DWI gradient std dev = 0.044737359 at pt 143 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.18234 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988221 -1.061648 -0.178307 2 6 0 -1.702958 -1.557209 0.049485 3 6 0 -0.634422 -0.672232 0.264615 4 6 0 -0.868950 0.717376 0.240748 5 6 0 -2.159931 1.206089 0.008339 6 6 0 -3.218909 0.318435 -0.196321 7 1 0 -3.814302 -1.752439 -0.342774 8 1 0 -1.531800 -2.631844 0.064564 9 1 0 -2.339680 2.280297 -0.017161 10 1 0 -4.222529 0.700545 -0.374379 11 8 0 1.327316 1.272579 -0.516206 12 16 0 1.996685 -0.270841 -0.457752 13 8 0 3.175670 -0.268064 0.408791 14 6 0 0.299832 1.646558 0.409204 15 1 0 0.076824 2.692823 0.117955 16 1 0 0.704364 1.637502 1.439251 17 6 0 0.732949 -1.179411 0.529629 18 1 0 0.981185 -1.090594 1.609313 19 1 0 0.843025 -2.256285 0.305978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396199 0.000000 3 C 2.426560 1.404006 0.000000 4 C 2.798543 2.430203 1.409462 0.000000 5 C 2.421473 2.801130 2.433299 1.399816 0.000000 6 C 1.399347 2.424164 2.805968 2.423322 1.396871 7 H 1.089335 2.156329 3.412829 3.887876 3.407801 8 H 2.155379 1.088284 2.164575 3.418725 3.889400 9 H 3.408104 3.890541 3.421218 2.161547 1.089442 10 H 2.160390 3.409597 3.894527 3.409568 2.157860 11 O 4.917993 4.184527 2.870608 2.388476 3.527104 12 S 5.054974 3.949606 2.757835 3.110682 4.435766 13 O 6.242436 5.058853 3.834180 4.166327 5.549966 14 C 4.300098 3.795351 2.504102 1.502601 2.530838 15 H 4.855752 4.608154 3.442525 2.193617 2.688023 16 H 4.851504 4.234716 2.916674 2.181366 3.230760 17 C 3.789742 2.511356 1.482284 2.499467 3.785645 18 H 4.353459 3.139333 2.143228 2.926555 4.207669 19 H 4.042293 2.652644 2.166514 3.431876 4.592860 6 7 8 9 10 6 C 0.000000 7 H 2.159736 0.000000 8 H 3.408598 2.479736 0.000000 9 H 2.157324 4.306216 4.978803 0.000000 10 H 1.088561 2.486921 4.305520 2.483615 0.000000 11 O 4.656273 5.968002 4.874049 3.835545 5.581050 12 S 5.255285 5.997993 4.277541 5.050395 6.295170 13 O 6.449867 7.185257 5.278846 6.090539 7.502326 14 C 3.809476 5.389318 4.666731 2.747805 4.686224 15 H 4.074106 5.925663 5.562607 2.455183 4.764032 16 H 4.450517 5.923314 5.011737 3.435189 5.333049 17 C 4.288092 4.665505 2.730372 4.659357 5.376637 18 H 4.783981 5.219710 3.328182 5.003646 5.849945 19 H 4.835369 4.729210 2.416427 5.551091 5.904707 11 12 13 14 15 11 O 0.000000 12 S 1.683335 0.000000 13 O 2.577908 1.463184 0.000000 14 C 1.432469 2.703210 3.454884 0.000000 15 H 1.995742 3.577794 4.295845 1.108705 0.000000 16 H 2.084478 2.985044 3.286393 1.106673 1.803699 17 C 2.731172 1.843218 2.609989 2.861503 3.948946 18 H 3.197222 2.444585 2.633168 3.065373 4.166085 19 H 3.655599 2.419960 3.066729 3.941814 5.011595 16 17 18 19 16 H 0.000000 17 C 2.960275 0.000000 18 H 2.747373 1.111407 0.000000 19 H 4.057722 1.105348 1.754025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107084 0.6922325 0.5695669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592371821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787275786911E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041000 0.000039173 0.000098287 2 6 -0.000069154 0.000019663 -0.000091551 3 6 -0.000003140 -0.000024653 -0.000142967 4 6 -0.000008157 -0.000018602 -0.000059534 5 6 0.000013535 -0.000005311 0.000132714 6 6 -0.000039447 0.000035136 0.000213736 7 1 -0.000002553 0.000005983 0.000013368 8 1 -0.000009523 0.000007049 -0.000015499 9 1 0.000005392 -0.000005085 0.000018611 10 1 0.000012047 -0.000001504 0.000033938 11 8 -0.000018940 -0.000123221 -0.000256631 12 16 0.000396529 0.000006484 0.000189094 13 8 -0.000271079 0.000221799 0.000374857 14 6 0.000029739 -0.000034910 -0.000154826 15 1 0.000002349 -0.000004619 -0.000015461 16 1 0.000006359 0.000000775 -0.000017600 17 6 0.000014488 -0.000119451 -0.000230781 18 1 -0.000011731 -0.000031125 -0.000055842 19 1 -0.000005713 0.000032419 -0.000033916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396529 RMS 0.000115361 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051790376 at pt 143 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.45159 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991623 -1.059685 -0.173149 2 6 0 -1.705367 -1.556904 0.044837 3 6 0 -0.634505 -0.673706 0.256729 4 6 0 -0.867966 0.716061 0.237734 5 6 0 -2.160146 1.206543 0.015252 6 6 0 -3.221352 0.320647 -0.184853 7 1 0 -3.819280 -1.749276 -0.334649 8 1 0 -1.535127 -2.631748 0.055272 9 1 0 -2.339019 2.280999 -0.005823 10 1 0 -4.225855 0.704188 -0.354591 11 8 0 1.326156 1.268306 -0.526657 12 16 0 2.002999 -0.270668 -0.455999 13 8 0 3.169665 -0.259216 0.427392 14 6 0 0.301604 1.645105 0.400971 15 1 0 0.078065 2.690758 0.107953 16 1 0 0.709008 1.638320 1.429924 17 6 0 0.732361 -1.185328 0.516513 18 1 0 0.978430 -1.109154 1.597867 19 1 0 0.840266 -2.259939 0.280869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.426887 1.404166 0.000000 4 C 2.798574 2.429984 1.409368 0.000000 5 C 2.421289 2.800774 2.433357 1.399928 0.000000 6 C 1.399367 2.424080 2.806334 2.423501 1.396786 7 H 1.089327 2.156303 3.413117 3.887900 3.407642 8 H 2.155212 1.088293 2.164633 3.418512 3.889053 9 H 3.407940 3.890190 3.421196 2.161561 1.089447 10 H 2.160440 3.409537 3.894881 3.409752 2.157846 11 O 4.918102 4.183127 2.868675 2.388188 3.528709 12 S 5.064465 3.956921 2.761675 3.114056 4.442523 13 O 6.242025 5.059277 3.830489 4.158077 5.543032 14 C 4.300099 3.795738 2.504794 1.502552 2.530085 15 H 4.854670 4.607303 3.442311 2.193455 2.687206 16 H 4.852190 4.237585 2.920082 2.181450 3.227968 17 C 3.789390 2.510590 1.482420 2.500809 3.786675 18 H 4.347444 3.132914 2.142388 2.930964 4.209249 19 H 4.041054 2.651456 2.166026 3.431690 4.592333 6 7 8 9 10 6 C 0.000000 7 H 2.159754 0.000000 8 H 3.408468 2.479546 0.000000 9 H 2.157207 4.306090 4.978460 0.000000 10 H 1.088550 2.487004 4.305401 2.483570 0.000000 11 O 4.657759 5.968097 4.871961 3.838011 5.583249 12 S 5.264696 6.008323 4.284208 5.056361 6.305494 13 O 6.446409 7.186539 5.282278 6.081610 7.498892 14 C 3.809015 5.389308 4.667394 2.746404 4.685519 15 H 4.072998 5.924449 5.561855 2.454210 4.762787 16 H 4.448764 5.924096 5.015904 3.429997 5.330101 17 C 4.288557 4.664756 2.728805 4.660647 5.377081 18 H 4.781275 5.211755 3.319016 5.007038 5.846784 19 H 4.834569 4.727685 2.414877 5.550690 5.903850 11 12 13 14 15 11 O 0.000000 12 S 1.682721 0.000000 13 O 2.577219 1.463428 0.000000 14 C 1.432543 2.701727 3.442806 0.000000 15 H 1.995954 3.576794 4.285135 1.108701 0.000000 16 H 2.084703 2.979152 3.265049 1.106692 1.803696 17 C 2.731504 1.843069 2.608846 2.865354 3.952096 18 H 3.207308 2.443597 2.625627 3.078407 4.179692 19 H 3.651944 2.419116 3.074160 3.943849 5.012010 16 17 18 19 16 H 0.000000 17 C 2.967803 0.000000 18 H 2.765755 1.111611 0.000000 19 H 4.066199 1.105423 1.754389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136745 0.6916270 0.5691693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610293447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787830437922E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030954 0.000033116 0.000088103 2 6 -0.000062699 0.000019093 -0.000077831 3 6 -0.000001990 -0.000021643 -0.000123991 4 6 -0.000009631 -0.000015444 -0.000054036 5 6 0.000016175 -0.000007548 0.000113863 6 6 -0.000030615 0.000029041 0.000185991 7 1 -0.000001239 0.000005274 0.000012077 8 1 -0.000008813 0.000006896 -0.000013223 9 1 0.000005450 -0.000005204 0.000015966 10 1 0.000013057 -0.000002319 0.000029757 11 8 -0.000009970 -0.000106961 -0.000218200 12 16 0.000349563 0.000007544 0.000183770 13 8 -0.000260152 0.000189963 0.000309953 14 6 0.000024784 -0.000029905 -0.000136129 15 1 0.000002008 -0.000004317 -0.000013813 16 1 0.000005115 0.000001020 -0.000015550 17 6 0.000016548 -0.000106533 -0.000201825 18 1 -0.000011457 -0.000027602 -0.000056087 19 1 -0.000005179 0.000035529 -0.000028796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349563 RMS 0.000101291 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060899359 at pt 143 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.72084 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994944 -1.057770 -0.167842 2 6 0 -1.707755 -1.556605 0.040318 3 6 0 -0.634563 -0.675170 0.248811 4 6 0 -0.866919 0.714741 0.234605 5 6 0 -2.160239 1.206947 0.022056 6 6 0 -3.223652 0.322791 -0.173374 7 1 0 -3.824171 -1.746177 -0.326256 8 1 0 -1.538470 -2.631644 0.046205 9 1 0 -2.338204 2.281636 0.005322 10 1 0 -4.228977 0.707733 -0.334799 11 8 0 1.325208 1.264121 -0.536906 12 16 0 2.009230 -0.270437 -0.454167 13 8 0 3.163271 -0.250470 0.445897 14 6 0 0.303352 1.643726 0.392649 15 1 0 0.079238 2.688708 0.097689 16 1 0 0.713438 1.639383 1.420576 17 6 0 0.731789 -1.191278 0.503177 18 1 0 0.975672 -1.128094 1.586071 19 1 0 0.837512 -2.263408 0.255212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396074 0.000000 3 C 2.427216 1.404328 0.000000 4 C 2.798615 2.429766 1.409271 0.000000 5 C 2.421102 2.800410 2.433408 1.400043 0.000000 6 C 1.399387 2.423991 2.806697 2.423687 1.396700 7 H 1.089320 2.156277 3.413408 3.887932 3.407482 8 H 2.155043 1.088302 2.164691 3.418298 3.888696 9 H 3.407774 3.889830 3.421167 2.161576 1.089453 10 H 2.160489 3.409472 3.895233 3.409942 2.157832 11 O 4.918444 4.181931 2.866862 2.387984 3.530446 12 S 5.073818 3.964180 2.765434 3.117245 4.449037 13 O 6.241155 5.059386 3.826586 4.149544 5.535655 14 C 4.300114 3.796156 2.505525 1.502506 2.529307 15 H 4.853575 4.606443 3.442096 2.193287 2.686372 16 H 4.852814 4.240475 2.923576 2.181518 3.225040 17 C 3.789014 2.509797 1.482561 2.502181 3.787716 18 H 4.341306 3.126300 2.141555 2.935582 4.210997 19 H 4.039833 2.650308 2.165535 3.431454 4.591757 6 7 8 9 10 6 C 0.000000 7 H 2.159774 0.000000 8 H 3.408333 2.479356 0.000000 9 H 2.157087 4.305963 4.978108 0.000000 10 H 1.088539 2.487090 4.305279 2.483521 0.000000 11 O 4.659440 5.968447 4.870077 3.840565 5.585641 12 S 5.273881 6.018533 4.290903 5.062054 6.315560 13 O 6.442431 7.187330 5.285463 6.072224 7.494864 14 C 3.808544 5.389314 4.668096 2.744954 4.684791 15 H 4.071869 5.923220 5.561095 2.453216 4.761515 16 H 4.446883 5.924807 5.020125 3.424610 5.326987 17 C 4.289014 4.663973 2.727188 4.661958 5.377514 18 H 4.778601 5.203605 3.309495 5.010669 5.843661 19 H 4.833752 4.726195 2.413415 5.550229 5.902974 11 12 13 14 15 11 O 0.000000 12 S 1.682141 0.000000 13 O 2.576503 1.463668 0.000000 14 C 1.432607 2.700211 3.430737 0.000000 15 H 1.996146 3.575745 4.274492 1.108700 0.000000 16 H 2.084903 2.973408 3.243953 1.106718 1.803697 17 C 2.731832 1.842909 2.607778 2.869325 3.955318 18 H 3.217437 2.442619 2.618361 3.091805 4.193668 19 H 3.648117 2.418279 3.081791 3.945873 5.012309 16 17 18 19 16 H 0.000000 17 C 2.975668 0.000000 18 H 2.784795 1.111813 0.000000 19 H 4.074953 1.105498 1.754768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163208 0.6910668 0.5688069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635486522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788307899639E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021441 0.000027292 0.000077601 2 6 -0.000056371 0.000018544 -0.000064764 3 6 -0.000000942 -0.000018804 -0.000105230 4 6 -0.000011357 -0.000012301 -0.000048178 5 6 0.000018135 -0.000009513 0.000095730 6 6 -0.000022584 0.000023397 0.000158698 7 1 0.000000038 0.000004602 0.000010736 8 1 -0.000008095 0.000006718 -0.000011051 9 1 0.000005430 -0.000005274 0.000013423 10 1 0.000013943 -0.000003061 0.000025642 11 8 -0.000002432 -0.000091324 -0.000181687 12 16 0.000304345 0.000007904 0.000177674 13 8 -0.000246975 0.000158954 0.000246989 14 6 0.000020003 -0.000025242 -0.000117369 15 1 0.000001700 -0.000004042 -0.000012091 16 1 0.000003962 0.000001170 -0.000013549 17 6 0.000018506 -0.000093768 -0.000172649 18 1 -0.000011202 -0.000023970 -0.000056418 19 1 -0.000004665 0.000038718 -0.000023504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304345 RMS 0.000087782 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 = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.072953470 at pt 286 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.99009 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998180 -1.055905 -0.162378 2 6 0 -1.710119 -1.556312 0.035940 3 6 0 -0.634594 -0.676622 0.240863 4 6 0 -0.865812 0.713417 0.231360 5 6 0 -2.160214 1.207302 0.028743 6 6 0 -3.225808 0.324865 -0.161890 7 1 0 -3.828970 -1.743147 -0.317582 8 1 0 -1.541824 -2.631532 0.037383 9 1 0 -2.337240 2.282210 0.016258 10 1 0 -4.231894 0.711177 -0.315019 11 8 0 1.324470 1.260033 -0.546951 12 16 0 2.015377 -0.270146 -0.452256 13 8 0 3.156491 -0.241845 0.464301 14 6 0 0.305071 1.642425 0.384242 15 1 0 0.080337 2.686677 0.087170 16 1 0 0.717647 1.640693 1.411215 17 6 0 0.731234 -1.197256 0.489615 18 1 0 0.972914 -1.147422 1.573902 19 1 0 0.834763 -2.266671 0.228991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427550 1.404493 0.000000 4 C 2.798665 2.429550 1.409171 0.000000 5 C 2.420914 2.800036 2.433450 1.400161 0.000000 6 C 1.399407 2.423897 2.807059 2.423881 1.396613 7 H 1.089312 2.156250 3.413704 3.887975 3.407321 8 H 2.154873 1.088312 2.164749 3.418084 3.888332 9 H 3.407604 3.889463 3.421131 2.161592 1.089459 10 H 2.160539 3.409403 3.895582 3.410138 2.157817 11 O 4.919022 4.180944 2.865174 2.387864 3.532312 12 S 5.083031 3.971383 2.769113 3.120253 4.455308 13 O 6.239824 5.059171 3.822471 4.140738 5.527846 14 C 4.300145 3.796607 2.506294 1.502463 2.528505 15 H 4.852470 4.605574 3.441879 2.193113 2.685523 16 H 4.853371 4.243380 2.927154 2.181569 3.221977 17 C 3.788615 2.508973 1.482708 2.503582 3.788769 18 H 4.335047 3.119485 2.140731 2.940418 4.212924 19 H 4.038635 2.649208 2.165042 3.431164 4.591129 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408195 2.479166 0.000000 9 H 2.156963 4.305834 4.977749 0.000000 10 H 1.088529 2.487179 4.305156 2.483466 0.000000 11 O 4.661314 5.969058 4.868405 3.843198 5.588222 12 S 5.282838 6.028621 4.297624 5.067475 6.325364 13 O 6.437936 7.187623 5.288386 6.062399 7.490249 14 C 3.808062 5.389337 4.668837 2.743455 4.684041 15 H 4.070723 5.921980 5.560326 2.452203 4.760220 16 H 4.444874 5.925440 5.024393 3.419033 5.323706 17 C 4.289463 4.663156 2.725519 4.663291 5.377936 18 H 4.775969 5.195257 3.299603 5.014554 5.840586 19 H 4.832917 4.724746 2.412053 5.549700 5.902079 11 12 13 14 15 11 O 0.000000 12 S 1.681597 0.000000 13 O 2.575766 1.463905 0.000000 14 C 1.432661 2.698667 3.418696 0.000000 15 H 1.996319 3.574656 4.263941 1.108702 0.000000 16 H 2.085079 2.967817 3.223128 1.106750 1.803703 17 C 2.732154 1.842736 2.606784 2.873413 3.958606 18 H 3.227608 2.441651 2.611378 3.105568 4.208015 19 H 3.644111 2.417450 3.089614 3.947874 5.012478 16 17 18 19 16 H 0.000000 17 C 2.983871 0.000000 18 H 2.804499 1.112013 0.000000 19 H 4.083977 1.105573 1.755161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186419 0.6905517 0.5684790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667381605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788710013323E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012469 0.000021745 0.000066752 2 6 -0.000050191 0.000018021 -0.000052466 3 6 0.000000015 -0.000016142 -0.000086736 4 6 -0.000013280 -0.000009200 -0.000041946 5 6 0.000019454 -0.000011201 0.000078440 6 6 -0.000015348 0.000018217 0.000131967 7 1 0.000001273 0.000003973 0.000009329 8 1 -0.000007370 0.000006519 -0.000009006 9 1 0.000005341 -0.000005301 0.000010993 10 1 0.000014706 -0.000003731 0.000021634 11 8 0.000003679 -0.000076502 -0.000147212 12 16 0.000260877 0.000007548 0.000170844 13 8 -0.000231711 0.000129060 0.000186171 14 6 0.000015454 -0.000020956 -0.000098667 15 1 0.000001430 -0.000003796 -0.000010309 16 1 0.000002904 0.000001227 -0.000011615 17 6 0.000020371 -0.000081219 -0.000143315 18 1 -0.000010969 -0.000020226 -0.000056819 19 1 -0.000004169 0.000041963 -0.000018040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260877 RMS 0.000074953 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089411901 at pt 380 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 14.25934 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001356 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765853 -1.139813 -0.433579 2 6 0 -1.613997 -1.555149 0.141659 3 6 0 -0.631992 -0.606551 0.667692 4 6 0 -0.934265 0.819785 0.535283 5 6 0 -2.180845 1.198845 -0.125883 6 6 0 -3.058475 0.273105 -0.575732 7 1 0 -3.505415 -1.848230 -0.807117 8 1 0 -1.384650 -2.614252 0.252906 9 1 0 -2.378200 2.266389 -0.230918 10 1 0 -3.995362 0.552564 -1.052531 11 8 0 1.424272 1.184670 -0.548359 12 16 0 1.942509 -0.165604 -0.591592 13 8 0 3.208435 -0.653074 -0.150384 14 6 0 -0.021166 1.772432 0.884762 15 1 0 -0.134997 2.813683 0.607901 16 1 0 0.820880 1.596056 1.543973 17 6 0 0.573472 -1.047159 1.138246 18 1 0 1.201668 -0.464447 1.803894 19 1 0 0.834563 -2.097427 1.157644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352840 0.000000 3 C 2.459782 1.463176 0.000000 4 C 2.851917 2.501457 1.464013 0.000000 5 C 2.430274 2.824425 2.507620 1.461091 0.000000 6 C 1.449887 2.437966 2.864911 2.458756 1.352625 7 H 1.090109 2.136243 3.460259 3.940958 3.391641 8 H 2.133765 1.089346 2.183896 3.474937 3.913708 9 H 3.434175 3.914968 3.480018 2.182814 1.090703 10 H 2.181498 3.396976 3.951579 3.458739 2.137482 11 O 4.793072 4.148953 2.985879 2.621091 3.629815 12 S 4.810688 3.888088 2.899704 3.242941 4.368140 13 O 6.000769 4.914762 3.926868 4.449879 5.698644 14 C 4.213372 3.763258 2.465723 1.365072 2.452472 15 H 4.861709 4.635895 3.456672 2.149356 2.707699 16 H 4.925479 4.221990 2.780320 2.168084 3.457824 17 C 3.691925 2.456880 1.367004 2.474331 3.772110 18 H 4.604740 3.446829 2.161818 2.796576 4.234616 19 H 4.051174 2.705871 2.147917 3.467883 4.648176 6 7 8 9 10 6 C 0.000000 7 H 2.180219 0.000000 8 H 3.438773 2.491603 0.000000 9 H 2.134210 4.304963 5.004187 0.000000 10 H 1.087746 2.462537 4.306821 2.495487 0.000000 11 O 4.574574 5.793726 4.792064 3.966067 5.479615 12 S 5.020215 5.705923 4.216519 4.971238 5.998878 13 O 6.349244 6.850948 5.010518 6.303987 7.359493 14 C 3.688668 5.302041 4.636952 2.654119 4.586438 15 H 4.049969 5.924139 5.581230 2.456646 4.772013 16 H 4.614406 6.008956 4.925231 3.719368 5.570179 17 C 4.227512 4.589496 2.659670 4.643983 5.313461 18 H 4.935121 5.557775 3.703547 4.940990 6.016860 19 H 4.876450 4.770514 2.451645 5.594001 5.935950 11 12 13 14 15 11 O 0.000000 12 S 1.446955 0.000000 13 O 2.592089 1.426486 0.000000 14 C 2.118630 3.129158 4.169525 0.000000 15 H 2.534156 3.825045 4.875648 1.083426 0.000000 16 H 2.216117 2.986995 3.691863 1.083840 1.809019 17 C 2.923962 2.375655 2.959544 2.892740 3.960972 18 H 2.881360 2.525174 2.807471 2.709937 3.736738 19 H 3.745713 2.831839 3.071215 3.972726 5.035997 16 17 18 19 16 H 0.000000 17 C 2.685593 0.000000 18 H 2.111452 1.085021 0.000000 19 H 3.713657 1.082409 1.794165 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973243 0.6881955 0.5905198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9614997654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= 0.008555 0.007193 0.006248 Rot= 0.999979 0.005715 0.002458 -0.001788 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387213780436E-02 A.U. after 19 cycles NFock= 18 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077802 0.000008028 -0.000124118 2 6 0.000055460 -0.000053906 -0.000016252 3 6 -0.000383042 0.000070839 0.000137405 4 6 -0.000483721 -0.000068987 0.000213161 5 6 -0.000125713 0.000081613 0.000058557 6 6 -0.000090029 -0.000128363 -0.000125410 7 1 0.000001669 -0.000001216 -0.000015518 8 1 -0.000000719 -0.000007404 -0.000016396 9 1 -0.000022656 0.000002163 -0.000011564 10 1 0.000001285 -0.000012148 -0.000024726 11 8 0.001260312 0.000164944 -0.001506781 12 16 0.001740084 0.000023385 -0.001571133 13 8 0.000160240 -0.000419405 -0.000113830 14 6 -0.000922191 0.000623311 0.001402629 15 1 -0.000206072 0.000050055 0.000265778 16 1 -0.000165289 0.000089359 -0.000070837 17 6 -0.000572455 -0.000326330 0.001382053 18 1 -0.000081346 -0.000062414 -0.000019249 19 1 -0.000088015 -0.000033523 0.000156233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740084 RMS 0.000528136 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 = 0.000003238 at pt 24 Maximum DWI gradient std dev = 0.069987627 at pt 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.26917 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765704 -1.140914 -0.434664 2 6 0 -1.614849 -1.555869 0.140593 3 6 0 -0.632772 -0.607355 0.670777 4 6 0 -0.936517 0.822364 0.538774 5 6 0 -2.183913 1.199126 -0.125962 6 6 0 -3.059097 0.273162 -0.576966 7 1 0 -3.505197 -1.848740 -0.809310 8 1 0 -1.384653 -2.614935 0.251108 9 1 0 -2.381404 2.266630 -0.231604 10 1 0 -3.995492 0.551105 -1.055772 11 8 0 1.436157 1.183154 -0.560957 12 16 0 1.949348 -0.164024 -0.598195 13 8 0 3.209868 -0.656801 -0.151414 14 6 0 -0.036386 1.777549 0.899990 15 1 0 -0.157478 2.820946 0.635525 16 1 0 0.819720 1.599145 1.539415 17 6 0 0.563193 -1.050424 1.153045 18 1 0 1.201322 -0.462063 1.803385 19 1 0 0.825367 -2.100206 1.174187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351879 0.000000 3 C 2.460911 1.464666 0.000000 4 C 2.854465 2.504930 1.467578 0.000000 5 C 2.430959 2.825753 2.510818 1.462813 0.000000 6 C 1.451185 2.438462 2.866920 2.460050 1.351577 7 H 1.090058 2.135768 3.461578 3.943380 3.391496 8 H 2.133149 1.089415 2.184450 3.478305 3.915106 9 H 3.435153 3.916329 3.483073 2.183365 1.090747 10 H 2.181989 3.396776 3.953591 3.460272 2.136889 11 O 4.803424 4.159694 3.000593 2.639917 3.646147 12 S 4.817964 3.896991 2.911044 3.254824 4.377789 13 O 6.001838 4.916450 3.929926 4.456096 5.704208 14 C 4.212826 3.765621 2.469004 1.361283 2.449291 15 H 4.862559 4.639547 3.461271 2.147229 2.704922 16 H 4.925462 4.223498 2.780810 2.165419 3.457645 17 C 3.689251 2.454466 1.363534 2.476650 3.773981 18 H 4.605106 3.448494 2.160512 2.796310 4.235770 19 H 4.050240 2.705416 2.146671 3.471225 4.650995 6 7 8 9 10 6 C 0.000000 7 H 2.180701 0.000000 8 H 3.439560 2.491635 0.000000 9 H 2.133649 4.304989 5.005617 0.000000 10 H 1.087815 2.461785 4.306764 2.495508 0.000000 11 O 4.586465 5.802676 4.800198 3.981980 5.490641 12 S 5.027535 5.712697 4.224198 4.979748 6.005157 13 O 6.351838 6.851689 5.010582 6.309928 7.361664 14 C 3.685290 5.301352 4.640343 2.649305 4.582978 15 H 4.047312 5.924588 5.585923 2.450515 4.768963 16 H 4.613298 6.009103 4.927216 3.718768 5.569528 17 C 4.226797 4.586932 2.656180 4.646586 5.312756 18 H 4.935362 5.558810 3.705630 4.941950 6.017322 19 H 4.877344 4.769831 2.449737 5.597222 5.936569 11 12 13 14 15 11 O 0.000000 12 S 1.442096 0.000000 13 O 2.588283 1.425254 0.000000 14 C 2.157788 3.155535 4.191619 0.000000 15 H 2.579458 3.856271 4.904387 1.083182 0.000000 16 H 2.228139 2.992357 3.696079 1.083332 1.806857 17 C 2.947667 2.402909 2.976817 2.901889 3.971738 18 H 2.889983 2.532974 2.809523 2.713651 3.740105 19 H 3.763541 2.855428 3.086499 3.981807 5.047166 16 17 18 19 16 H 0.000000 17 C 2.689851 0.000000 18 H 2.112789 1.084582 0.000000 19 H 3.717341 1.082232 1.794644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828684 0.6852941 0.5889671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5788080784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000381 0.000090 0.000336 Rot= 1.000000 -0.000050 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422951135744E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043492 -0.000073668 -0.000187653 2 6 -0.000023004 -0.000080354 -0.000084357 3 6 -0.000354512 0.000025582 0.000338863 4 6 -0.000535062 0.000119629 0.000422885 5 6 -0.000333106 0.000067088 0.000062775 6 6 -0.000119401 -0.000100043 -0.000189065 7 1 0.000004269 -0.000005099 -0.000028220 8 1 0.000000507 -0.000007803 -0.000022961 9 1 -0.000038649 0.000001836 -0.000009278 10 1 0.000001100 -0.000018463 -0.000039049 11 8 0.002052765 -0.000005666 -0.002300695 12 16 0.002648780 0.000337452 -0.002447621 13 8 0.000259223 -0.000714911 -0.000191130 14 6 -0.001748860 0.000803347 0.002083420 15 1 -0.000285425 0.000048132 0.000368982 16 1 -0.000129885 0.000087240 -0.000062382 17 6 -0.001164128 -0.000417555 0.002061654 18 1 -0.000065647 -0.000028349 -0.000001029 19 1 -0.000125472 -0.000038395 0.000224860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648780 RMS 0.000820247 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 = 0.000002063 at pt 14 Maximum DWI gradient std dev = 0.038854412 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.53833 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765589 -1.141971 -0.435966 2 6 0 -1.615659 -1.556452 0.139622 3 6 0 -0.633964 -0.607880 0.673923 4 6 0 -0.939208 0.824688 0.542396 5 6 0 -2.187150 1.199319 -0.125735 6 6 0 -3.059839 0.273021 -0.578306 7 1 0 -3.504713 -1.849390 -0.811969 8 1 0 -1.384498 -2.615460 0.249244 9 1 0 -2.384919 2.266750 -0.231971 10 1 0 -3.995584 0.549571 -1.059324 11 8 0 1.447832 1.182145 -0.573513 12 16 0 1.956499 -0.162528 -0.604979 13 8 0 3.211433 -0.660979 -0.152471 14 6 0 -0.051095 1.782376 0.914989 15 1 0 -0.180473 2.827835 0.663809 16 1 0 0.817461 1.602640 1.536314 17 6 0 0.553076 -1.053171 1.167916 18 1 0 1.199937 -0.459799 1.804253 19 1 0 0.815495 -2.102664 1.191893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351087 0.000000 3 C 2.461896 1.465943 0.000000 4 C 2.856678 2.507915 1.470620 0.000000 5 C 2.431559 2.826888 2.513525 1.464277 0.000000 6 C 1.452256 2.438863 2.868612 2.461176 1.350717 7 H 1.090011 2.135384 3.462718 3.945480 3.391389 8 H 2.132627 1.089472 2.184956 3.481212 3.916300 9 H 3.435972 3.917489 3.485682 2.183865 1.090782 10 H 2.182379 3.396594 3.955290 3.461593 2.136397 11 O 4.813871 4.170546 3.015653 2.659133 3.662498 12 S 4.825556 3.906119 2.923085 3.267443 4.387953 13 O 6.003042 4.918130 3.933551 4.462944 5.710177 14 C 4.212525 3.767868 2.472079 1.358211 2.446588 15 H 4.863301 4.642898 3.465529 2.145465 2.702258 16 H 4.925548 4.225007 2.781502 2.163092 3.457276 17 C 3.686985 2.452364 1.360653 2.478818 3.775722 18 H 4.605360 3.449815 2.159345 2.796092 4.236731 19 H 4.049323 2.704834 2.145602 3.474222 4.653506 6 7 8 9 10 6 C 0.000000 7 H 2.181086 0.000000 8 H 3.440194 2.491656 0.000000 9 H 2.133171 4.304990 5.006834 0.000000 10 H 1.087876 2.461128 4.306686 2.495487 0.000000 11 O 4.598438 5.811606 4.808412 3.997874 5.501539 12 S 5.035282 5.719544 4.231883 4.988831 6.011722 13 O 6.354726 6.852289 5.010384 6.316413 7.364028 14 C 3.682476 5.300904 4.643506 2.645159 4.580034 15 H 4.044833 5.924941 5.590260 2.444754 4.765999 16 H 4.612262 6.009337 4.929254 3.717944 5.568814 17 C 4.226255 4.584709 2.653092 4.649018 5.312220 18 H 4.935515 5.559615 3.707322 4.942820 6.017669 19 H 4.878084 4.769047 2.447757 5.600163 5.937071 11 12 13 14 15 11 O 0.000000 12 S 1.438012 0.000000 13 O 2.585473 1.424105 0.000000 14 C 2.196064 3.181727 4.213495 0.000000 15 H 2.625002 3.888283 4.933879 1.082965 0.000000 16 H 2.241774 2.999727 3.702306 1.082931 1.805059 17 C 2.971498 2.430225 2.994010 2.910210 3.981761 18 H 2.900207 2.542667 2.813425 2.717209 3.743619 19 H 3.782391 2.880063 3.102626 3.990137 5.057732 16 17 18 19 16 H 0.000000 17 C 2.694244 0.000000 18 H 2.114647 1.084180 0.000000 19 H 3.721278 1.082070 1.794934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684471 0.6822927 0.5873684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1888606166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470638990731E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030955 -0.000112575 -0.000254389 2 6 -0.000059147 -0.000075346 -0.000106443 3 6 -0.000397186 0.000033853 0.000456945 4 6 -0.000627575 0.000191409 0.000556657 5 6 -0.000471726 0.000047981 0.000109773 6 6 -0.000154200 -0.000113521 -0.000239044 7 1 0.000009113 -0.000008881 -0.000040705 8 1 0.000003007 -0.000006199 -0.000027108 9 1 -0.000051378 0.000000176 -0.000003828 10 1 0.000001334 -0.000022806 -0.000050578 11 8 0.002433578 0.000010563 -0.002718332 12 16 0.003260997 0.000467904 -0.002991784 13 8 0.000339871 -0.000963384 -0.000236604 14 6 -0.002116470 0.000856383 0.002420437 15 1 -0.000329368 0.000044324 0.000427496 16 1 -0.000128676 0.000088729 -0.000041876 17 6 -0.001456843 -0.000391471 0.002443792 18 1 -0.000072255 -0.000012400 0.000022699 19 1 -0.000152122 -0.000034740 0.000272893 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260997 RMS 0.000986792 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 = 0.000001377 at pt 14 Maximum DWI gradient std dev = 0.021722985 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.80752 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765481 -1.143010 -0.437538 2 6 0 -1.616440 -1.556890 0.138752 3 6 0 -0.635589 -0.608118 0.677198 4 6 0 -0.942383 0.826788 0.546201 5 6 0 -2.190636 1.199412 -0.125152 6 6 0 -3.060726 0.272677 -0.579766 7 1 0 -3.503896 -1.850210 -0.815207 8 1 0 -1.384173 -2.615811 0.247351 9 1 0 -2.388872 2.266737 -0.231865 10 1 0 -3.995670 0.547936 -1.063197 11 8 0 1.459306 1.181614 -0.585981 12 16 0 1.964001 -0.161070 -0.611956 13 8 0 3.213118 -0.665698 -0.153576 14 6 0 -0.065262 1.786820 0.929701 15 1 0 -0.203486 2.834169 0.692274 16 1 0 0.814075 1.606294 1.534801 17 6 0 0.543100 -1.055274 1.182846 18 1 0 1.197487 -0.457426 1.806490 19 1 0 0.805114 -2.104619 1.210626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350445 0.000000 3 C 2.462760 1.467024 0.000000 4 C 2.858589 2.510436 1.473172 0.000000 5 C 2.432072 2.827817 2.515771 1.465503 0.000000 6 C 1.453123 2.439169 2.870026 2.462157 1.350025 7 H 1.089964 2.135080 3.463705 3.947290 3.391316 8 H 2.132188 1.089520 2.185401 3.483673 3.917278 9 H 3.436642 3.918435 3.487863 2.184301 1.090810 10 H 2.182685 3.396426 3.956713 3.462727 2.136000 11 O 4.824390 4.181490 3.031064 2.678777 3.678962 12 S 4.833490 3.915537 2.935922 3.280892 4.398738 13 O 6.004340 4.919787 3.937772 4.470502 5.716643 14 C 4.212414 3.769900 2.474825 1.355757 2.444377 15 H 4.863975 4.645883 3.469335 2.144036 2.699886 16 H 4.925649 4.226357 2.782199 2.161043 3.456774 17 C 3.685112 2.450584 1.358284 2.480752 3.777272 18 H 4.605519 3.450849 2.158281 2.795815 4.237421 19 H 4.048491 2.704227 2.144688 3.476831 4.655689 6 7 8 9 10 6 C 0.000000 7 H 2.181395 0.000000 8 H 3.440685 2.491666 0.000000 9 H 2.132768 4.304976 5.007828 0.000000 10 H 1.087931 2.460579 4.306593 2.495433 0.000000 11 O 4.610520 5.820470 4.816664 4.013896 5.512354 12 S 5.043516 5.726465 4.239626 4.998621 6.018636 13 O 6.357932 6.852671 5.009867 6.323574 7.366610 14 C 3.680207 5.300651 4.646319 2.641727 4.577618 15 H 4.042667 5.925253 5.594128 2.439657 4.763319 16 H 4.611292 6.009562 4.931125 3.717010 5.568067 17 C 4.225851 4.582828 2.650435 4.651196 5.311819 18 H 4.935550 5.560229 3.708707 4.943474 6.017869 19 H 4.878704 4.768258 2.445852 5.602774 5.937495 11 12 13 14 15 11 O 0.000000 12 S 1.434640 0.000000 13 O 2.583678 1.423044 0.000000 14 C 2.233355 3.207629 4.235104 0.000000 15 H 2.670160 3.920519 4.963639 1.082783 0.000000 16 H 2.257076 3.009064 3.710521 1.082575 1.803596 17 C 2.995304 2.457615 3.011111 2.917479 3.990717 18 H 2.911859 2.554261 2.819220 2.720282 3.746839 19 H 3.801985 2.905548 3.119299 3.997471 5.067307 16 17 18 19 16 H 0.000000 17 C 2.698378 0.000000 18 H 2.116545 1.083779 0.000000 19 H 3.725057 1.081919 1.795065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541364 0.6791845 0.5857237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7932707161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524239654760E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016813 -0.000134835 -0.000314091 2 6 -0.000078267 -0.000057298 -0.000107837 3 6 -0.000442161 0.000056948 0.000535743 4 6 -0.000703736 0.000221087 0.000642715 5 6 -0.000571299 0.000025168 0.000166799 6 6 -0.000182521 -0.000132290 -0.000271486 7 1 0.000014957 -0.000012129 -0.000051929 8 1 0.000005794 -0.000003610 -0.000028483 9 1 -0.000061506 -0.000001779 0.000004187 10 1 0.000001285 -0.000025628 -0.000057884 11 8 0.002579638 0.000055261 -0.002875159 12 16 0.003613314 0.000539951 -0.003267370 13 8 0.000384013 -0.001149104 -0.000266226 14 6 -0.002242777 0.000824002 0.002522058 15 1 -0.000341414 0.000033696 0.000445278 16 1 -0.000127623 0.000085432 -0.000015198 17 6 -0.001585820 -0.000300614 0.002595238 18 1 -0.000079398 0.000001488 0.000045854 19 1 -0.000165667 -0.000025746 0.000297793 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613314 RMS 0.001063210 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 = 0.000000925 at pt 33 Maximum DWI gradient std dev = 0.015049951 at pt 25 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.07672 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765338 -1.144050 -0.439402 2 6 0 -1.617198 -1.557193 0.137986 3 6 0 -0.637622 -0.608091 0.680657 4 6 0 -0.946031 0.828715 0.550215 5 6 0 -2.194411 1.199410 -0.124211 6 6 0 -3.061754 0.272149 -0.581334 7 1 0 -3.502703 -1.851203 -0.819076 8 1 0 -1.383682 -2.615993 0.245475 9 1 0 -2.393324 2.266602 -0.231203 10 1 0 -3.995780 0.546184 -1.067336 11 8 0 1.470643 1.181453 -0.598332 12 16 0 1.971830 -0.159613 -0.619091 13 8 0 3.214878 -0.670947 -0.154745 14 6 0 -0.078945 1.790865 0.944103 15 1 0 -0.226132 2.839853 0.720426 16 1 0 0.809681 1.609945 1.534791 17 6 0 0.533258 -1.056703 1.197753 18 1 0 1.194106 -0.454795 1.809899 19 1 0 0.794435 -2.105982 1.230057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349921 0.000000 3 C 2.463526 1.467943 0.000000 4 C 2.860248 2.512559 1.475311 0.000000 5 C 2.432511 2.828565 2.517631 1.466533 0.000000 6 C 1.453832 2.439396 2.871212 2.463017 1.349466 7 H 1.089920 2.134839 3.464565 3.948859 3.391269 8 H 2.131818 1.089560 2.185786 3.485745 3.918067 9 H 3.437192 3.919194 3.489676 2.184672 1.090831 10 H 2.182929 3.396269 3.957910 3.463707 2.135678 11 O 4.834952 4.192507 3.046812 2.698870 3.695638 12 S 4.841711 3.925241 2.949528 3.295145 4.410149 13 O 6.005650 4.921390 3.942537 4.478740 5.723598 14 C 4.212424 3.771676 2.477199 1.353779 2.442603 15 H 4.864591 4.648474 3.472639 2.142873 2.697885 16 H 4.925717 4.227478 2.782789 2.159221 3.456211 17 C 3.683563 2.449093 1.356319 2.482418 3.778599 18 H 4.605608 3.451667 2.157293 2.795422 4.237832 19 H 4.047764 2.703658 2.143900 3.479059 4.657560 6 7 8 9 10 6 C 0.000000 7 H 2.181647 0.000000 8 H 3.441062 2.491671 0.000000 9 H 2.132425 4.304955 5.008626 0.000000 10 H 1.087978 2.460127 4.306494 2.495360 0.000000 11 O 4.622743 5.829228 4.824912 4.030207 5.523161 12 S 5.052209 5.733409 4.247439 5.009146 6.025897 13 O 6.361408 6.852753 5.009005 6.331427 7.369383 14 C 3.678397 5.300526 4.648743 2.638943 4.575665 15 H 4.040846 5.925537 5.597477 2.435351 4.761014 16 H 4.610390 6.009733 4.932720 3.716069 5.567325 17 C 4.225530 4.581245 2.648183 4.653080 5.311502 18 H 4.935462 5.560708 3.709877 4.943860 6.017919 19 H 4.879226 4.767521 2.444117 5.605050 5.937858 11 12 13 14 15 11 O 0.000000 12 S 1.431809 0.000000 13 O 2.582733 1.422057 0.000000 14 C 2.269738 3.233205 4.256436 0.000000 15 H 2.714490 3.952485 4.993214 1.082622 0.000000 16 H 2.273916 3.020122 3.720481 1.082266 1.802435 17 C 3.018933 2.484991 3.028059 2.923658 3.998457 18 H 2.924612 2.567484 2.826670 2.722728 3.749497 19 H 3.821976 2.931546 3.136167 4.003746 5.075684 16 17 18 19 16 H 0.000000 17 C 2.702040 0.000000 18 H 2.118164 1.083392 0.000000 19 H 3.728433 1.081778 1.795097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400196 0.6759826 0.5840405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3950125605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579785903091E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000688 -0.000146722 -0.000365285 2 6 -0.000086351 -0.000035664 -0.000096842 3 6 -0.000483507 0.000084611 0.000588134 4 6 -0.000762780 0.000226559 0.000694687 5 6 -0.000641457 0.000003844 0.000223383 6 6 -0.000203752 -0.000150583 -0.000289178 7 1 0.000021158 -0.000014648 -0.000061648 8 1 0.000008370 -0.000000860 -0.000027775 9 1 -0.000069604 -0.000003602 0.000013341 10 1 0.000000858 -0.000027428 -0.000061516 11 8 0.002586131 0.000102806 -0.002864251 12 16 0.003774497 0.000574545 -0.003352395 13 8 0.000397717 -0.001277493 -0.000285833 14 6 -0.002223038 0.000747511 0.002478021 15 1 -0.000331752 0.000022010 0.000434317 16 1 -0.000126678 0.000078757 0.000011145 17 6 -0.001606645 -0.000182849 0.002593061 18 1 -0.000085413 0.000013440 0.000064496 19 1 -0.000168440 -0.000014235 0.000304136 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774497 RMS 0.001080317 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 = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011741327 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.34593 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765121 -1.145105 -0.441575 2 6 0 -1.617937 -1.557375 0.137327 3 6 0 -0.640049 -0.607820 0.684344 4 6 0 -0.950148 0.830509 0.554464 5 6 0 -2.198506 1.199323 -0.122910 6 6 0 -3.062920 0.271452 -0.583000 7 1 0 -3.501091 -1.852366 -0.823626 8 1 0 -1.383030 -2.616019 0.243660 9 1 0 -2.398330 2.266358 -0.229917 10 1 0 -3.995940 0.544299 -1.071686 11 8 0 1.481910 1.181588 -0.610539 12 16 0 1.979962 -0.158140 -0.626349 13 8 0 3.216674 -0.676716 -0.155993 14 6 0 -0.092196 1.794520 0.958169 15 1 0 -0.248113 2.844858 0.747845 16 1 0 0.804369 1.613477 1.536199 17 6 0 0.523551 -1.057450 1.212558 18 1 0 1.189906 -0.451796 1.814305 19 1 0 0.783665 -2.106692 1.249866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349491 0.000000 3 C 2.464204 1.468723 0.000000 4 C 2.861691 2.514346 1.477099 0.000000 5 C 2.432888 2.829164 2.519170 1.467398 0.000000 6 C 1.454414 2.439561 2.872209 2.463772 1.349013 7 H 1.089877 2.134647 3.465318 3.950222 3.391244 8 H 2.131504 1.089594 2.186112 3.487483 3.918700 9 H 3.437647 3.919798 3.491179 2.184982 1.090845 10 H 2.183126 3.396122 3.958917 3.464553 2.135416 11 O 4.845547 4.203603 3.062910 2.719448 3.712622 12 S 4.850161 3.935218 2.963881 3.310181 4.422189 13 O 6.006898 4.922913 3.947813 4.487637 5.731038 14 C 4.212506 3.773178 2.479186 1.352175 2.441216 15 H 4.865168 4.650678 3.475433 2.141927 2.696300 16 H 4.925711 4.228323 2.783193 2.157585 3.455637 17 C 3.682283 2.447860 1.354675 2.483801 3.779696 18 H 4.605639 3.452324 2.156360 2.794877 4.237963 19 H 4.047160 2.703180 2.143220 3.480925 4.659141 6 7 8 9 10 6 C 0.000000 7 H 2.181856 0.000000 8 H 3.441349 2.491676 0.000000 9 H 2.132134 4.304934 5.009263 0.000000 10 H 1.088019 2.459758 4.306395 2.495280 0.000000 11 O 4.635146 5.837857 4.833152 4.046957 5.534043 12 S 5.061333 5.740319 4.255327 5.020438 6.033503 13 O 6.365113 6.852464 5.007784 6.339987 7.372325 14 C 3.676973 5.300484 4.650767 2.636746 4.574120 15 H 4.039394 5.925816 5.600305 2.431895 4.759146 16 H 4.609551 6.009811 4.933965 3.715199 5.566612 17 C 4.225256 4.579922 2.646310 4.654657 5.311231 18 H 4.935249 5.561090 3.710901 4.943950 6.017819 19 H 4.879670 4.766884 2.442628 5.606997 5.938180 11 12 13 14 15 11 O 0.000000 12 S 1.429398 0.000000 13 O 2.582502 1.421131 0.000000 14 C 2.305285 3.258438 4.277498 0.000000 15 H 2.757654 3.983808 5.022266 1.082476 0.000000 16 H 2.292177 3.032699 3.731985 1.082001 1.801533 17 C 3.042274 2.512265 3.044799 2.928753 4.004926 18 H 2.938210 2.582095 2.835569 2.724462 3.751421 19 H 3.842062 2.957730 3.152904 4.008949 5.082759 16 17 18 19 16 H 0.000000 17 C 2.705079 0.000000 18 H 2.119276 1.083025 0.000000 19 H 3.731229 1.081646 1.795077 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261493 0.6726990 0.5823229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9961452619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634763508504E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021388 -0.000152325 -0.000406715 2 6 -0.000087931 -0.000015509 -0.000079224 3 6 -0.000516729 0.000110228 0.000622179 4 6 -0.000803985 0.000219984 0.000722361 5 6 -0.000689228 -0.000014009 0.000273462 6 6 -0.000217810 -0.000165152 -0.000294796 7 1 0.000027260 -0.000016356 -0.000069675 8 1 0.000010488 0.000001622 -0.000025638 9 1 -0.000075947 -0.000005148 0.000022505 10 1 0.000000120 -0.000028495 -0.000062211 11 8 0.002514951 0.000141913 -0.002749457 12 16 0.003796299 0.000583715 -0.003306697 13 8 0.000388398 -0.001355377 -0.000298561 14 6 -0.002121921 0.000654009 0.002347489 15 1 -0.000308900 0.000012138 0.000404735 16 1 -0.000124459 0.000070036 0.000034153 17 6 -0.001559778 -0.000062494 0.002491847 18 1 -0.000089138 0.000023613 0.000077751 19 1 -0.000163078 -0.000002393 0.000296494 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796299 RMS 0.001059469 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= -0.0000080282 Current lowest Hessian eigenvalue = 0.0000445835 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009882047 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.61515 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764798 -1.146187 -0.444071 2 6 0 -1.618659 -1.557454 0.136785 3 6 0 -0.642861 -0.607326 0.688298 4 6 0 -0.954733 0.832204 0.558965 5 6 0 -2.202947 1.199162 -0.121251 6 6 0 -3.064218 0.270599 -0.584748 7 1 0 -3.499022 -1.853691 -0.828899 8 1 0 -1.382227 -2.615904 0.241944 9 1 0 -2.403940 2.266016 -0.227959 10 1 0 -3.996174 0.542267 -1.076194 11 8 0 1.493175 1.181966 -0.622574 12 16 0 1.988367 -0.156644 -0.633701 13 8 0 3.218476 -0.682982 -0.157330 14 6 0 -0.105066 1.797818 0.971872 15 1 0 -0.269228 2.849215 0.774198 16 1 0 0.798229 1.616821 1.538914 17 6 0 0.513993 -1.057528 1.227187 18 1 0 1.184991 -0.448369 1.819551 19 1 0 0.772988 -2.106719 1.269745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349136 0.000000 3 C 2.464802 1.469385 0.000000 4 C 2.862945 2.515850 1.478594 0.000000 5 C 2.433218 2.829648 2.520444 1.468126 0.000000 6 C 1.454897 2.439678 2.873042 2.464429 1.348646 7 H 1.089835 2.134495 3.465974 3.951407 3.391237 8 H 2.131241 1.089622 2.186385 3.488940 3.919212 9 H 3.438031 3.920284 3.492424 2.185239 1.090854 10 H 2.183287 3.395986 3.959761 3.465282 2.135202 11 O 4.856181 4.214802 3.079383 2.740551 3.730005 12 S 4.858780 3.945448 2.978952 3.325975 4.434854 13 O 6.008024 4.924336 3.953572 4.497170 5.738954 14 C 4.212628 3.774412 2.480797 1.350864 2.440167 15 H 4.865725 4.652525 3.477737 2.141161 2.695139 16 H 4.925607 4.228869 2.783365 2.156107 3.455090 17 C 3.681228 2.446857 1.353290 2.484907 3.780569 18 H 4.605624 3.452858 2.155468 2.794166 4.237830 19 H 4.046692 2.702825 2.142635 3.482455 4.660462 6 7 8 9 10 6 C 0.000000 7 H 2.182034 0.000000 8 H 3.441571 2.491685 0.000000 9 H 2.131890 4.304919 5.009775 0.000000 10 H 1.088055 2.459457 4.306304 2.495201 0.000000 11 O 4.647779 5.846351 4.841399 4.064282 5.545082 12 S 5.070854 5.747131 4.263287 5.032521 6.041441 13 O 6.369007 6.851741 5.006204 6.349262 7.375413 14 C 3.675874 5.300494 4.652405 2.635076 4.572932 15 H 4.038312 5.926113 5.602641 2.429286 4.757740 16 H 4.608769 6.009772 4.934823 3.714455 5.565946 17 C 4.225001 4.578828 2.644786 4.655935 5.310981 18 H 4.934911 5.561403 3.711827 4.943744 6.017572 19 H 4.880055 4.766382 2.441433 5.608636 5.938473 11 12 13 14 15 11 O 0.000000 12 S 1.427311 0.000000 13 O 2.582856 1.420256 0.000000 14 C 2.340065 3.283329 4.298301 0.000000 15 H 2.799421 4.014238 5.050568 1.082340 0.000000 16 H 2.311727 3.046615 3.744855 1.081775 1.800846 17 C 3.065248 2.539346 3.061274 2.932817 4.010146 18 H 2.952448 2.597877 2.845728 2.725465 3.752542 19 H 3.861993 2.983797 3.169225 4.013117 5.088522 16 17 18 19 16 H 0.000000 17 C 2.707417 0.000000 18 H 2.119753 1.082686 0.000000 19 H 3.733342 1.081522 1.795037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125575 0.6693458 0.5805732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5981100890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687648296110E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043679 -0.000153887 -0.000437659 2 6 -0.000085808 0.000001132 -0.000058741 3 6 -0.000540147 0.000130939 0.000641818 4 6 -0.000828314 0.000207879 0.000732196 5 6 -0.000719179 -0.000028064 0.000314399 6 6 -0.000225337 -0.000175100 -0.000291020 7 1 0.000032920 -0.000017257 -0.000075846 8 1 0.000012073 0.000003666 -0.000022641 9 1 -0.000080673 -0.000006430 0.000030882 10 1 -0.000000773 -0.000029005 -0.000060757 11 8 0.002404519 0.000170822 -0.002574620 12 16 0.003719126 0.000573140 -0.003175893 13 8 0.000363516 -0.001390617 -0.000305982 14 6 -0.001980093 0.000560677 0.002170073 15 1 -0.000279630 0.000005356 0.000364973 16 1 -0.000120765 0.000060744 0.000052396 17 6 -0.001472475 0.000045903 0.002331196 18 1 -0.000090411 0.000031843 0.000085996 19 1 -0.000152229 0.000008259 0.000279229 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719126 RMS 0.001015340 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008541371 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.88436 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764342 -1.147303 -0.446891 2 6 0 -1.619366 -1.557445 0.136366 3 6 0 -0.646043 -0.606630 0.692539 4 6 0 -0.959774 0.833828 0.563730 5 6 0 -2.207751 1.198934 -0.119236 6 6 0 -3.065644 0.269599 -0.586564 7 1 0 -3.496472 -1.855172 -0.834914 8 1 0 -1.381282 -2.615664 0.240358 9 1 0 -2.410184 2.265583 -0.225304 10 1 0 -3.996499 0.540077 -1.080815 11 8 0 1.504508 1.182549 -0.634409 12 16 0 1.997010 -0.155131 -0.641115 13 8 0 3.220254 -0.689715 -0.158766 14 6 0 -0.117604 1.800805 0.985189 15 1 0 -0.289377 2.852994 0.799243 16 1 0 0.791344 1.619962 1.542804 17 6 0 0.504600 -1.056971 1.241569 18 1 0 1.179459 -0.444496 1.825500 19 1 0 0.762559 -2.106069 1.289414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348842 0.000000 3 C 2.465324 1.469944 0.000000 4 C 2.864036 2.517119 1.479844 0.000000 5 C 2.433512 2.830045 2.521502 1.468738 0.000000 6 C 1.455301 2.439761 2.873735 2.464999 1.348347 7 H 1.089795 2.134373 3.466542 3.952437 3.391247 8 H 2.131021 1.089645 2.186610 3.490162 3.919632 9 H 3.438360 3.920681 3.493457 2.185449 1.090858 10 H 2.183420 3.395863 3.960465 3.465908 2.135029 11 O 4.866873 4.226139 3.096259 2.762215 3.747871 12 S 4.867504 3.955898 2.994696 3.342494 4.448130 13 O 6.008976 4.925646 3.959782 4.507308 5.747330 14 C 4.212768 3.775398 2.482063 1.349786 2.439409 15 H 4.866279 4.654057 3.479596 2.140544 2.694379 16 H 4.925398 4.229126 2.783297 2.154764 3.454593 17 C 3.680359 2.446054 1.352117 2.485756 3.781236 18 H 4.605569 3.453296 2.154610 2.793295 4.237458 19 H 4.046359 2.702606 2.142134 3.483683 4.661554 6 7 8 9 10 6 C 0.000000 7 H 2.182187 0.000000 8 H 3.441746 2.491703 0.000000 9 H 2.131687 4.304912 5.010195 0.000000 10 H 1.088087 2.459209 4.306223 2.495128 0.000000 11 O 4.660693 5.854720 4.849682 4.082297 5.556360 12 S 5.080732 5.753784 4.271307 5.045405 6.049694 13 O 6.373054 6.850538 5.004270 6.359250 7.378624 14 C 3.675043 5.300536 4.653692 2.633863 4.572049 15 H 4.037580 5.926445 5.604536 2.427462 4.756780 16 H 4.608042 6.009614 4.935301 3.713869 5.565337 17 C 4.224749 4.577934 2.643576 4.656936 5.310737 18 H 4.934459 5.561667 3.712686 4.943265 6.017192 19 H 4.880393 4.766032 2.440546 5.609993 5.938747 11 12 13 14 15 11 O 0.000000 12 S 1.425479 0.000000 13 O 2.583678 1.419425 0.000000 14 C 2.374150 3.307891 4.318868 0.000000 15 H 2.839678 4.043638 5.078000 1.082211 0.000000 16 H 2.332422 3.061713 3.758930 1.081585 1.800336 17 C 3.087809 2.566145 3.077433 2.935942 4.014210 18 H 2.967167 2.614633 2.856972 2.725780 3.752882 19 H 3.881571 3.009479 3.184894 4.016330 5.093048 16 17 18 19 16 H 0.000000 17 C 2.709047 0.000000 18 H 2.119560 1.082375 0.000000 19 H 3.734747 1.081405 1.794998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992608 0.6659352 0.5787922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2018668270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737587284073E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065595 -0.000152642 -0.000457682 2 6 -0.000081654 0.000013944 -0.000038086 3 6 -0.000553186 0.000146027 0.000648923 4 6 -0.000837372 0.000193743 0.000728504 5 6 -0.000734626 -0.000038844 0.000345435 6 6 -0.000227344 -0.000180623 -0.000280312 7 1 0.000037877 -0.000017425 -0.000080031 8 1 0.000013147 0.000005254 -0.000019256 9 1 -0.000083886 -0.000007531 0.000037981 10 1 -0.000001680 -0.000029071 -0.000057868 11 8 0.002278203 0.000190838 -0.002369556 12 16 0.003574367 0.000546740 -0.002993923 13 8 0.000329319 -0.001391272 -0.000308934 14 6 -0.001823051 0.000477315 0.001972303 15 1 -0.000248762 0.000001661 0.000321422 16 1 -0.000115850 0.000052084 0.000065458 17 6 -0.001363340 0.000134957 0.002139412 18 1 -0.000089529 0.000037965 0.000090062 19 1 -0.000138228 0.000016879 0.000256148 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574367 RMS 0.000957987 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007515473 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.15358 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763734 -1.148456 -0.450028 2 6 0 -1.620057 -1.557361 0.136072 3 6 0 -0.649574 -0.605749 0.697072 4 6 0 -0.965258 0.835404 0.568760 5 6 0 -2.212924 1.198646 -0.116871 6 6 0 -3.067191 0.268461 -0.588431 7 1 0 -3.493427 -1.856795 -0.841660 8 1 0 -1.380205 -2.615311 0.238925 9 1 0 -2.417083 2.265064 -0.221945 10 1 0 -3.996927 0.537723 -1.085506 11 8 0 1.515980 1.183313 -0.646016 12 16 0 2.005849 -0.153615 -0.648563 13 8 0 3.221988 -0.696878 -0.160304 14 6 0 -0.129864 1.803546 0.998096 15 1 0 -0.308551 2.856292 0.822838 16 1 0 0.783798 1.622926 1.547718 17 6 0 0.495391 -1.055832 1.255640 18 1 0 1.173403 -0.440196 1.832027 19 1 0 0.752502 -2.104777 1.308637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465775 1.470417 0.000000 4 C 2.864987 2.518194 1.480892 0.000000 5 C 2.433778 2.830379 2.522381 1.469254 0.000000 6 C 1.455642 2.439820 2.874305 2.465489 1.348104 7 H 1.089757 2.134276 3.467033 3.953335 3.391272 8 H 2.130839 1.089664 2.186793 3.491190 3.919985 9 H 3.438649 3.921015 3.494317 2.185622 1.090857 10 H 2.183529 3.395753 3.961046 3.466443 2.134886 11 O 4.877654 4.237651 3.113559 2.784468 3.766291 12 S 4.876274 3.966529 3.011052 3.359689 4.461990 13 O 6.009719 4.926831 3.966407 4.518013 5.756141 14 C 4.212915 3.776170 2.483026 1.348893 2.438892 15 H 4.866839 4.655322 3.481069 2.140049 2.693971 16 H 4.925092 4.229124 2.783010 2.153542 3.454159 17 C 3.679644 2.445422 1.351117 2.486377 3.781723 18 H 4.605482 3.453657 2.153782 2.792287 4.236888 19 H 4.046155 2.702520 2.141708 3.484648 4.662448 6 7 8 9 10 6 C 0.000000 7 H 2.182319 0.000000 8 H 3.441886 2.491730 0.000000 9 H 2.131520 4.304914 5.010547 0.000000 10 H 1.088116 2.459002 4.306156 2.495065 0.000000 11 O 4.673941 5.862993 4.858040 4.101098 5.567951 12 S 5.090923 5.760222 4.279363 5.059085 6.058233 13 O 6.377220 6.848828 5.001994 6.369931 7.381935 14 C 3.674431 5.300600 4.654675 2.633035 4.571420 15 H 4.037158 5.926819 5.606054 2.426320 4.756222 16 H 4.607366 6.009346 4.935433 3.713447 5.564788 17 C 4.224493 4.577213 2.642640 4.657694 5.310490 18 H 4.933908 5.561894 3.713491 4.942553 6.016697 19 H 4.880694 4.765835 2.439953 5.611102 5.939007 11 12 13 14 15 11 O 0.000000 12 S 1.423852 0.000000 13 O 2.584860 1.418635 0.000000 14 C 2.407612 3.332152 4.339230 0.000000 15 H 2.878420 4.071979 5.104536 1.082090 0.000000 16 H 2.354107 3.077849 3.774069 1.081428 1.799964 17 C 3.109930 2.592580 3.093230 2.938251 4.017257 18 H 2.982254 2.632190 2.869140 2.725496 3.752530 19 H 3.900654 3.034558 3.199738 4.018705 5.096473 16 17 18 19 16 H 0.000000 17 C 2.710024 0.000000 18 H 2.118748 1.082095 0.000000 19 H 3.735492 1.081295 1.794972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862652 0.6624793 0.5769801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8080212625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784174932818E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085344 -0.000149366 -0.000466831 2 6 -0.000076301 0.000023438 -0.000019219 3 6 -0.000555966 0.000155874 0.000644549 4 6 -0.000833114 0.000179440 0.000714247 5 6 -0.000738188 -0.000047119 0.000366750 6 6 -0.000225055 -0.000182339 -0.000264712 7 1 0.000041933 -0.000016978 -0.000082148 8 1 0.000013797 0.000006440 -0.000015854 9 1 -0.000085699 -0.000008540 0.000043555 10 1 -0.000002504 -0.000028783 -0.000054109 11 8 0.002149541 0.000203930 -0.002154262 12 16 0.003386452 0.000508142 -0.002785401 13 8 0.000290553 -0.001365151 -0.000307991 14 6 -0.001666341 0.000408306 0.001771757 15 1 -0.000219354 0.000000397 0.000278479 16 1 -0.000110155 0.000044785 0.000073652 17 6 -0.001245116 0.000202345 0.001936296 18 1 -0.000086896 0.000041992 0.000090918 19 1 -0.000122932 0.000023185 0.000230323 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386452 RMS 0.000894257 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006712500 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.42280 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762967 -1.149649 -0.453459 2 6 0 -1.620730 -1.557212 0.135901 3 6 0 -0.653423 -0.604700 0.701882 4 6 0 -0.971157 0.836948 0.574046 5 6 0 -2.218465 1.198300 -0.114168 6 6 0 -3.068853 0.267193 -0.590330 7 1 0 -3.489897 -1.858550 -0.849092 8 1 0 -1.379002 -2.614859 0.237656 9 1 0 -2.424638 2.264458 -0.217898 10 1 0 -3.997464 0.535203 -1.090233 11 8 0 1.527654 1.184243 -0.657371 12 16 0 2.014845 -0.152113 -0.656022 13 8 0 3.223657 -0.704429 -0.161943 14 6 0 -0.141901 1.806110 1.010581 15 1 0 -0.326820 2.859217 0.844931 16 1 0 0.775669 1.625775 1.553493 17 6 0 0.486385 -1.054172 1.269347 18 1 0 1.166911 -0.435514 1.839027 19 1 0 0.742900 -2.102899 1.327225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466162 1.470815 0.000000 4 C 2.865818 2.519111 1.481772 0.000000 5 C 2.434023 2.830666 2.523114 1.469690 0.000000 6 C 1.455933 2.439861 2.874771 2.465911 1.347906 7 H 1.089721 2.134198 3.467455 3.954122 3.391310 8 H 2.130689 1.089680 2.186940 3.492058 3.920288 9 H 3.438908 3.921302 3.495035 2.185764 1.090853 10 H 2.183619 3.395654 3.961523 3.466901 2.134769 11 O 4.888564 4.249374 3.131291 2.807322 3.785323 12 S 4.885038 3.977292 3.027936 3.377502 4.476397 13 O 6.010230 4.927883 3.973397 4.529237 5.765357 14 C 4.213064 3.776762 2.483738 1.348148 2.438567 15 H 4.867405 4.656369 3.482220 2.139654 2.693851 16 H 4.924711 4.228912 2.782546 2.152433 3.453790 17 C 3.679057 2.444930 1.350261 2.486807 3.782058 18 H 4.605369 3.453953 2.152984 2.791178 4.236165 19 H 4.046062 2.702549 2.141348 3.485394 4.663176 6 7 8 9 10 6 C 0.000000 7 H 2.182434 0.000000 8 H 3.442002 2.491767 0.000000 9 H 2.131382 4.304925 5.010850 0.000000 10 H 1.088141 2.458826 4.306103 2.495010 0.000000 11 O 4.687574 5.871215 4.866508 4.120754 5.579924 12 S 5.101383 5.766401 4.287420 5.073536 6.067025 13 O 6.381476 6.846603 4.999389 6.381274 7.385323 14 C 3.673993 5.300678 4.655405 2.632514 4.570994 15 H 4.036992 5.927233 5.607261 2.425733 4.755999 16 H 4.606741 6.008992 4.935282 3.713180 5.564300 17 C 4.224230 4.576639 2.641931 4.658247 5.310238 18 H 4.933282 5.562093 3.714244 4.941661 6.016114 19 H 4.880964 4.765777 2.439617 5.611997 5.939253 11 12 13 14 15 11 O 0.000000 12 S 1.422393 0.000000 13 O 2.586302 1.417884 0.000000 14 C 2.440532 3.356152 4.359426 0.000000 15 H 2.915737 4.099312 5.130229 1.081975 0.000000 16 H 2.376626 3.094899 3.790147 1.081300 1.799701 17 C 3.131611 2.618577 3.108627 2.939884 4.019458 18 H 2.997624 2.650393 2.882082 2.724737 3.751628 19 H 3.919154 3.058870 3.213642 4.020384 5.098971 16 17 18 19 16 H 0.000000 17 C 2.710450 0.000000 18 H 2.117430 1.081846 0.000000 19 H 3.735676 1.081192 1.794966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735701 0.6589902 0.5751365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4169239348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827296079456E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101620 -0.000144603 -0.000465603 2 6 -0.000070076 0.000030375 -0.000003505 3 6 -0.000549185 0.000161344 0.000629752 4 6 -0.000817724 0.000165930 0.000691625 5 6 -0.000732078 -0.000053572 0.000378927 6 6 -0.000219759 -0.000181024 -0.000245775 7 1 0.000044966 -0.000016062 -0.000082239 8 1 0.000014145 0.000007305 -0.000012725 9 1 -0.000086239 -0.000009514 0.000047523 10 1 -0.000003210 -0.000028218 -0.000049880 11 8 0.002025708 0.000211853 -0.001941783 12 16 0.003174230 0.000461086 -0.002567640 13 8 0.000250585 -0.001319525 -0.000303644 14 6 -0.001518804 0.000354245 0.001579710 15 1 -0.000193026 0.000000712 0.000238833 16 1 -0.000104114 0.000039124 0.000077736 17 6 -0.001126305 0.000249124 0.001735189 18 1 -0.000083039 0.000044122 0.000089462 19 1 -0.000107696 0.000027298 0.000204039 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174230 RMS 0.000828738 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006097259 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.69203 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762041 -1.150881 -0.457145 2 6 0 -1.621377 -1.557006 0.135844 3 6 0 -0.657551 -0.603498 0.706937 4 6 0 -0.977442 0.838477 0.579565 5 6 0 -2.224364 1.197898 -0.111148 6 6 0 -3.070625 0.265802 -0.592241 7 1 0 -3.485907 -1.860423 -0.857131 8 1 0 -1.377675 -2.614314 0.236547 9 1 0 -2.432834 2.263764 -0.213202 10 1 0 -3.998118 0.532516 -1.094959 11 8 0 1.539590 1.185329 -0.668452 12 16 0 2.023954 -0.150645 -0.663471 13 8 0 3.225246 -0.712321 -0.163679 14 6 0 -0.153776 1.808565 1.022647 15 1 0 -0.344306 2.861872 0.865549 16 1 0 0.767023 1.628588 1.559975 17 6 0 0.477596 -1.052062 1.282650 18 1 0 1.160063 -0.430510 1.846410 19 1 0 0.733800 -2.100506 1.345046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.466494 1.471151 0.000000 4 C 2.866551 2.519897 1.482514 0.000000 5 C 2.434250 2.830917 2.523726 1.470062 0.000000 6 C 1.456183 2.439889 2.875148 2.466274 1.347743 7 H 1.089688 2.134135 3.467818 3.954814 3.391358 8 H 2.130567 1.089694 2.187059 3.492795 3.920553 9 H 3.439141 3.921553 3.495637 2.185884 1.090846 10 H 2.183694 3.395566 3.961911 3.467294 2.134671 11 O 4.899649 4.261339 3.149449 2.830778 3.805009 12 S 4.893750 3.988132 3.045253 3.395862 4.491306 13 O 6.010496 4.928789 3.980695 4.540922 5.774941 14 C 4.213212 3.777213 2.484253 1.347523 2.438389 15 H 4.867972 4.657237 3.483112 2.139340 2.693950 16 H 4.924279 4.228547 2.781959 2.151427 3.453483 17 C 3.678573 2.444549 1.349523 2.487086 3.782271 18 H 4.605237 3.454192 2.152219 2.790009 4.235338 19 H 4.046058 2.702669 2.141045 3.485962 4.663765 6 7 8 9 10 6 C 0.000000 7 H 2.182535 0.000000 8 H 3.442099 2.491811 0.000000 9 H 2.131267 4.304942 5.011116 0.000000 10 H 1.088165 2.458674 4.306062 2.494961 0.000000 11 O 4.701641 5.879441 4.875115 4.141307 5.592342 12 S 5.112068 5.772297 4.295437 5.088720 6.076038 13 O 6.385796 6.843872 4.996463 6.393231 7.388768 14 C 3.673689 5.300767 4.655937 2.632229 4.570724 15 H 4.037022 5.927677 5.608218 2.425569 4.756031 16 H 4.606166 6.008578 4.934918 3.713043 5.563867 17 C 4.223962 4.576184 2.641400 4.658634 5.309983 18 H 4.932606 5.562268 3.714940 4.940650 6.015472 19 H 4.881204 4.765831 2.439487 5.612714 5.939484 11 12 13 14 15 11 O 0.000000 12 S 1.421077 0.000000 13 O 2.587916 1.417171 0.000000 14 C 2.473000 3.379942 4.379501 0.000000 15 H 2.951782 4.125750 5.155179 1.081867 0.000000 16 H 2.399839 3.112757 3.807059 1.081196 1.799519 17 C 3.152863 2.644080 3.123599 2.940989 4.020991 18 H 3.013222 2.669107 2.895662 2.723640 3.750332 19 H 3.937027 3.082304 3.226548 4.021514 5.100728 16 17 18 19 16 H 0.000000 17 C 2.710454 0.000000 18 H 2.115752 1.081626 0.000000 19 H 3.735430 1.081097 1.794980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611710 0.6554789 0.5732614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0287548592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867016212658E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113668 -0.000138775 -0.000455009 2 6 -0.000063029 0.000035449 0.000008244 3 6 -0.000534090 0.000163404 0.000605929 4 6 -0.000793517 0.000153646 0.000662464 5 6 -0.000718194 -0.000058665 0.000382735 6 6 -0.000212697 -0.000177460 -0.000224635 7 1 0.000046927 -0.000014834 -0.000080477 8 1 0.000014320 0.000007930 -0.000010073 9 1 -0.000085651 -0.000010475 0.000049917 10 1 -0.000003817 -0.000027452 -0.000045435 11 8 0.001909884 0.000215918 -0.001740224 12 16 0.002951967 0.000409315 -0.002352252 13 8 0.000211596 -0.001260850 -0.000296403 14 6 -0.001384746 0.000313407 0.001402858 15 1 -0.000170375 0.000001838 0.000203833 16 1 -0.000098079 0.000035011 0.000078689 17 6 -0.001012351 0.000278320 0.001544532 18 1 -0.000078433 0.000044689 0.000086461 19 1 -0.000093383 0.000029585 0.000178847 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951967 RMS 0.000764416 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005656013 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.96126 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.760968 -1.152150 -0.461040 2 6 0 -1.621988 -1.556745 0.135882 3 6 0 -0.661911 -0.602155 0.712190 4 6 0 -0.984073 0.840002 0.585288 5 6 0 -2.230602 1.197438 -0.107839 6 6 0 -3.072508 0.264297 -0.594141 7 1 0 -3.481500 -1.862402 -0.865668 8 1 0 -1.376219 -2.613684 0.235578 9 1 0 -2.441639 2.262978 -0.207916 10 1 0 -3.998897 0.529665 -1.099646 11 8 0 1.551840 1.186563 -0.679246 12 16 0 2.033139 -0.149233 -0.670892 13 8 0 3.226743 -0.720512 -0.165505 14 6 0 -0.165546 1.810975 1.034308 15 1 0 -0.361157 2.864350 0.884780 16 1 0 0.757916 1.631446 1.567029 17 6 0 0.469034 -1.049566 1.295523 18 1 0 1.152929 -0.425247 1.854101 19 1 0 0.725223 -2.097671 1.362018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466780 1.471435 0.000000 4 C 2.867199 2.520575 1.483142 0.000000 5 C 2.434462 2.831137 2.524238 1.470382 0.000000 6 C 1.456398 2.439905 2.875451 2.466588 1.347609 7 H 1.089655 2.134084 3.468132 3.955428 3.391412 8 H 2.130466 1.089706 2.187154 3.493425 3.920785 9 H 3.439352 3.921774 3.496143 2.185986 1.090838 10 H 2.183755 3.395487 3.962226 3.467633 2.134588 11 O 4.910957 4.273565 3.168012 2.854821 3.825374 12 S 4.902382 3.998992 3.062899 3.414695 4.506667 13 O 6.010519 4.929535 3.988232 4.553007 5.784849 14 C 4.213359 3.777557 2.484620 1.346994 2.438316 15 H 4.868531 4.657964 3.483805 2.139089 2.694200 16 H 4.923822 4.228084 2.781301 2.150518 3.453229 17 C 3.678172 2.444253 1.348885 2.487252 3.782392 18 H 4.605090 3.454379 2.151489 2.788821 4.234454 19 H 4.046119 2.702852 2.140791 3.486392 4.664240 6 7 8 9 10 6 C 0.000000 7 H 2.182624 0.000000 8 H 3.442180 2.491862 0.000000 9 H 2.131172 4.304964 5.011351 0.000000 10 H 1.088187 2.458542 4.306031 2.494917 0.000000 11 O 4.716186 5.887737 4.883882 4.162775 5.605259 12 S 5.122942 5.777901 4.303363 5.104581 6.085244 13 O 6.390161 6.840663 4.993218 6.405745 7.392255 14 C 3.673485 5.300864 4.656319 2.632114 4.570568 15 H 4.037191 5.928136 5.608981 2.425704 4.756244 16 H 4.605639 6.008132 4.934412 3.713007 5.563484 17 C 4.223694 4.575825 2.641005 4.658894 5.309728 18 H 4.931905 5.562418 3.715570 4.939574 6.014797 19 H 4.881415 4.765969 2.439507 5.613285 5.939696 11 12 13 14 15 11 O 0.000000 12 S 1.419883 0.000000 13 O 2.589627 1.416498 0.000000 14 C 2.505109 3.403577 4.399501 0.000000 15 H 2.986754 4.151439 5.179514 1.081767 0.000000 16 H 2.423631 3.131342 3.824721 1.081113 1.799400 17 C 3.173712 2.669047 3.138127 2.941704 4.022022 18 H 3.029011 2.688223 2.909759 2.722339 3.748798 19 H 3.954269 3.104799 3.238440 4.022236 5.101924 16 17 18 19 16 H 0.000000 17 C 2.710165 0.000000 18 H 2.113867 1.081432 0.000000 19 H 3.734892 1.081008 1.795015 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490627 0.6519554 0.5713547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6435949529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903506210642E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121253 -0.000132243 -0.000436518 2 6 -0.000055154 0.000039173 0.000015773 3 6 -0.000512326 0.000162936 0.000574879 4 6 -0.000762766 0.000142714 0.000628415 5 6 -0.000698172 -0.000062653 0.000379075 6 6 -0.000204928 -0.000172361 -0.000202111 7 1 0.000047836 -0.000013443 -0.000077152 8 1 0.000014436 0.000008383 -0.000008020 9 1 -0.000084086 -0.000011405 0.000050842 10 1 -0.000004371 -0.000026557 -0.000040926 11 8 0.001802913 0.000217010 -0.001554182 12 16 0.002730107 0.000356276 -0.002146529 13 8 0.000174813 -0.001194527 -0.000286830 14 6 -0.001265524 0.000282983 0.001244569 15 1 -0.000151344 0.000003208 0.000173897 16 1 -0.000092298 0.000032144 0.000077504 17 6 -0.000906449 0.000293762 0.001369110 18 1 -0.000073481 0.000044096 0.000082523 19 1 -0.000080459 0.000030501 0.000155680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730107 RMS 0.000703139 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005377513 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 3.23049 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759764 -1.153454 -0.465086 2 6 0 -1.622550 -1.556433 0.135990 3 6 0 -0.666455 -0.600681 0.717586 4 6 0 -0.991011 0.841532 0.591175 5 6 0 -2.237155 1.196921 -0.104281 6 6 0 -3.074504 0.262682 -0.596004 7 1 0 -3.476734 -1.864478 -0.874576 8 1 0 -1.374620 -2.612970 0.234712 9 1 0 -2.451008 2.262096 -0.202126 10 1 0 -3.999814 0.526652 -1.104252 11 8 0 1.564441 1.187939 -0.689745 12 16 0 2.042367 -0.147891 -0.678271 13 8 0 3.228137 -0.728962 -0.167411 14 6 0 -0.177267 1.813391 1.045592 15 1 0 -0.377528 2.866724 0.902755 16 1 0 0.748386 1.634420 1.574552 17 6 0 0.460704 -1.046745 1.307955 18 1 0 1.145565 -0.419783 1.862044 19 1 0 0.717167 -2.094461 1.378106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467025 1.471677 0.000000 4 C 2.867777 2.521165 1.483676 0.000000 5 C 2.434659 2.831330 2.524666 1.470658 0.000000 6 C 1.456586 2.439911 2.875693 2.466861 1.347497 7 H 1.089625 2.134042 3.468404 3.955975 3.391471 8 H 2.130382 1.089718 2.187229 3.493967 3.920989 9 H 3.439544 3.921968 3.496569 2.186074 1.090828 10 H 2.183807 3.395413 3.962481 3.467927 2.134518 11 O 4.922535 4.286062 3.186948 2.879426 3.846425 12 S 4.910913 4.009816 3.080771 3.433924 4.522421 13 O 6.010305 4.930104 3.995938 4.565427 5.795035 14 C 4.213503 3.777821 2.484881 1.346545 2.438315 15 H 4.869073 4.658576 3.484346 2.138889 2.694546 16 H 4.923361 4.227569 2.780619 2.149699 3.453019 17 C 3.677836 2.444019 1.348331 2.487336 3.782445 18 H 4.604933 3.454518 2.150796 2.787648 4.233552 19 H 4.046221 2.703072 2.140578 3.486716 4.664621 6 7 8 9 10 6 C 0.000000 7 H 2.182704 0.000000 8 H 3.442247 2.491916 0.000000 9 H 2.131090 4.304987 5.011558 0.000000 10 H 1.088207 2.458427 4.306007 2.494874 0.000000 11 O 4.731247 5.896173 4.892812 4.185143 5.618723 12 S 5.133976 5.783224 4.311143 5.121052 6.094622 13 O 6.394555 6.837015 4.989645 6.418748 7.395777 14 C 3.673352 5.300966 4.656592 2.632116 4.570491 15 H 4.037449 5.928596 5.609592 2.426037 4.756571 16 H 4.605157 6.007675 4.933827 3.713043 5.563142 17 C 4.223429 4.575538 2.640705 4.659060 5.309476 18 H 4.931201 5.562542 3.716128 4.938483 6.014114 19 H 4.881598 4.766159 2.439626 5.613738 5.939886 11 12 13 14 15 11 O 0.000000 12 S 1.418797 0.000000 13 O 2.591375 1.415865 0.000000 14 C 2.536953 3.427113 4.419469 0.000000 15 H 3.020864 4.176534 5.203368 1.081674 0.000000 16 H 2.447923 3.150592 3.843068 1.081047 1.799325 17 C 3.194190 2.693453 3.152202 2.942145 4.022693 18 H 3.044971 2.707652 2.924275 2.720945 3.747156 19 H 3.970898 3.126336 3.249336 4.022671 5.102713 16 17 18 19 16 H 0.000000 17 C 2.709701 0.000000 18 H 2.111907 1.081263 0.000000 19 H 3.734182 1.080927 1.795067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372397 0.6484283 0.5694169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2614841901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936992023043E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124573 -0.000125313 -0.000411901 2 6 -0.000046502 0.000041886 0.000019320 3 6 -0.000485712 0.000160640 0.000538635 4 6 -0.000727559 0.000133104 0.000591074 5 6 -0.000673408 -0.000065645 0.000369009 6 6 -0.000197235 -0.000166335 -0.000178883 7 1 0.000047770 -0.000012018 -0.000072633 8 1 0.000014565 0.000008718 -0.000006594 9 1 -0.000081705 -0.000012262 0.000050469 10 1 -0.000004924 -0.000025589 -0.000036455 11 8 0.001704376 0.000215804 -0.001385807 12 16 0.002515867 0.000304808 -0.001954639 13 8 0.000140839 -0.001124839 -0.000275482 14 6 -0.001160750 0.000259979 0.001105834 15 1 -0.000135525 0.000004474 0.000148838 16 1 -0.000086911 0.000030151 0.000075031 17 6 -0.000810163 0.000299228 0.001211112 18 1 -0.000068498 0.000042722 0.000078080 19 1 -0.000069096 0.000030488 0.000134991 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515867 RMS 0.000645947 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005242936 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 3.49972 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758454 -1.154790 -0.469222 2 6 0 -1.623046 -1.556071 0.136140 3 6 0 -0.671134 -0.599085 0.723066 4 6 0 -0.998216 0.843074 0.597184 5 6 0 -2.243992 1.196346 -0.100517 6 6 0 -3.076617 0.260964 -0.597801 7 1 0 -3.471674 -1.866639 -0.883718 8 1 0 -1.372859 -2.612175 0.233903 9 1 0 -2.460881 2.261117 -0.195929 10 1 0 -4.000885 0.523483 -1.108730 11 8 0 1.577423 1.189452 -0.699948 12 16 0 2.051609 -0.146632 -0.685600 13 8 0 3.229416 -0.737636 -0.169386 14 6 0 -0.188988 1.815848 1.056541 15 1 0 -0.393564 2.869052 0.919625 16 1 0 0.738460 1.637559 1.582472 17 6 0 0.452605 -1.043648 1.319945 18 1 0 1.138017 -0.414161 1.870191 19 1 0 0.709616 -2.090933 1.393313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467239 1.471884 0.000000 4 C 2.868296 2.521681 1.484134 0.000000 5 C 2.434842 2.831498 2.525024 1.470900 0.000000 6 C 1.456749 2.439908 2.875886 2.467102 1.347403 7 H 1.089595 2.134007 3.468641 3.956464 3.391531 8 H 2.130313 1.089728 2.187289 3.494436 3.921166 9 H 3.439718 3.922138 3.496928 2.186152 1.090817 10 H 2.183850 3.395344 3.962686 3.468184 2.134457 11 O 4.934424 4.298830 3.206219 2.904556 3.868150 12 S 4.919341 4.020556 3.098771 3.453475 4.538513 13 O 6.009868 4.930474 4.003743 4.578117 5.805448 14 C 4.213645 3.778029 2.485070 1.346160 2.438362 15 H 4.869590 4.659097 3.484774 2.138728 2.694943 16 H 4.922913 4.227040 2.779948 2.148963 3.452846 17 C 3.677550 2.443829 1.347846 2.487365 3.782450 18 H 4.604766 3.454614 2.150144 2.786517 4.232660 19 H 4.046346 2.703308 2.140400 3.486964 4.664927 6 7 8 9 10 6 C 0.000000 7 H 2.182776 0.000000 8 H 3.442303 2.491972 0.000000 9 H 2.131020 4.305012 5.011739 0.000000 10 H 1.088226 2.458328 4.305988 2.494833 0.000000 11 O 4.746853 5.904815 4.901899 4.208373 5.632774 12 S 5.145147 5.788292 4.318724 5.138054 6.104161 13 O 6.398968 6.832973 4.985728 6.432162 7.399327 14 C 3.673270 5.301070 4.656788 2.632194 4.570467 15 H 4.037756 5.929045 5.610088 2.426489 4.756961 16 H 4.604717 6.007223 4.933209 3.713128 5.562834 17 C 4.223170 4.575305 2.640471 4.659157 5.309231 18 H 4.930508 5.562639 3.716612 4.937411 6.013440 19 H 4.881753 4.766379 2.439801 5.614097 5.940051 11 12 13 14 15 11 O 0.000000 12 S 1.417807 0.000000 13 O 2.593114 1.415271 0.000000 14 C 2.568625 3.450602 4.439444 0.000000 15 H 3.054318 4.201186 5.226865 1.081589 0.000000 16 H 2.472671 3.170465 3.862048 1.080995 1.799283 17 C 3.214330 2.717289 3.165822 2.942404 4.023117 18 H 3.061089 2.727323 2.939126 2.719542 3.745504 19 H 3.986948 3.146924 3.259269 4.022915 5.103218 16 17 18 19 16 H 0.000000 17 C 2.709152 0.000000 18 H 2.109972 1.081116 0.000000 19 H 3.733399 1.080854 1.795133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256977 0.6449046 0.5674489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8824591249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967722101933E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124122 -0.000118237 -0.000383038 2 6 -0.000037278 0.000043790 0.000019529 3 6 -0.000456026 0.000157056 0.000499280 4 6 -0.000689696 0.000124658 0.000551915 5 6 -0.000645123 -0.000067693 0.000353759 6 6 -0.000190072 -0.000159866 -0.000155605 7 1 0.000046863 -0.000010653 -0.000067316 8 1 0.000014744 0.000008972 -0.000005752 9 1 -0.000078669 -0.000012996 0.000049013 10 1 -0.000005503 -0.000024596 -0.000032101 11 8 0.001613358 0.000212722 -0.001235579 12 16 0.002313880 0.000257050 -0.001778554 13 8 0.000109770 -0.001054883 -0.000262929 14 6 -0.001069066 0.000241829 0.000986028 15 1 -0.000122396 0.000005461 0.000128161 16 1 -0.000081983 0.000028687 0.000071920 17 6 -0.000723964 0.000297903 0.001070899 18 1 -0.000063689 0.000040892 0.000073477 19 1 -0.000059272 0.000029904 0.000116892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313880 RMS 0.000593322 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005229235 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 3.76896 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.757064 -1.156155 -0.473390 2 6 0 -1.623462 -1.555660 0.136300 3 6 0 -0.675902 -0.597375 0.728574 4 6 0 -1.005648 0.844633 0.603271 5 6 0 -2.251078 1.195713 -0.096600 6 6 0 -3.078853 0.259148 -0.599505 7 1 0 -3.466388 -1.868878 -0.892962 8 1 0 -1.370916 -2.611302 0.233096 9 1 0 -2.471190 2.260039 -0.189436 10 1 0 -4.002128 0.520160 -1.113034 11 8 0 1.590802 1.191096 -0.709861 12 16 0 2.060845 -0.145462 -0.692871 13 8 0 3.230570 -0.746504 -0.171418 14 6 0 -0.200750 1.818370 1.067201 15 1 0 -0.409387 2.871368 0.935550 16 1 0 0.728153 1.640892 1.590749 17 6 0 0.444734 -1.040315 1.331502 18 1 0 1.130316 -0.408415 1.878510 19 1 0 0.702547 -2.087135 1.407667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472062 0.000000 4 C 2.868764 2.522134 1.484527 0.000000 5 C 2.435011 2.831643 2.525324 1.471114 0.000000 6 C 1.456892 2.439897 2.876038 2.467315 1.347323 7 H 1.089567 2.133978 3.468849 3.956905 3.391591 8 H 2.130253 1.089738 2.187337 3.494844 3.921320 9 H 3.439874 3.922283 3.497230 2.186223 1.090805 10 H 2.183887 3.395278 3.962850 3.468411 2.134405 11 O 4.946659 4.311861 3.225783 2.930172 3.890521 12 S 4.927669 4.031166 3.116812 3.473277 4.554885 13 O 6.009223 4.930624 4.011578 4.591014 5.816036 14 C 4.213782 3.778196 2.485209 1.345830 2.438439 15 H 4.870076 4.659545 3.485118 2.138596 2.695363 16 H 4.922487 4.226519 2.779309 2.148304 3.452702 17 C 3.677304 2.443670 1.347421 2.487359 3.782421 18 H 4.604592 3.454672 2.149531 2.785445 4.231799 19 H 4.046481 2.703546 2.140251 3.487154 4.665171 6 7 8 9 10 6 C 0.000000 7 H 2.182841 0.000000 8 H 3.442347 2.492028 0.000000 9 H 2.130957 4.305035 5.011896 0.000000 10 H 1.088244 2.458241 4.305972 2.494791 0.000000 11 O 4.763022 5.913724 4.911127 4.232406 5.647439 12 S 5.156444 5.793143 4.326056 5.155504 6.113855 13 O 6.403391 6.828587 4.981443 6.445905 7.402905 14 C 3.673222 5.301173 4.656932 2.632319 4.570476 15 H 4.038086 5.929473 5.610495 2.427004 4.757380 16 H 4.604316 6.006787 4.932593 3.713246 5.562557 17 C 4.222921 4.575111 2.640281 4.659206 5.308994 18 H 4.929838 5.562706 3.717023 4.936384 6.012784 19 H 4.881882 4.766608 2.440004 5.614380 5.940193 11 12 13 14 15 11 O 0.000000 12 S 1.416904 0.000000 13 O 2.594813 1.414716 0.000000 14 C 2.600208 3.474090 4.459453 0.000000 15 H 3.087304 4.225525 5.250111 1.081511 0.000000 16 H 2.497857 3.190933 3.881622 1.080954 1.799265 17 C 3.234166 2.740559 3.178990 2.942547 4.023377 18 H 3.077361 2.747186 2.954248 2.718185 3.743907 19 H 4.002464 3.166596 3.268287 4.023038 5.103533 16 17 18 19 16 H 0.000000 17 C 2.708580 0.000000 18 H 2.108127 1.080989 0.000000 19 H 3.732608 1.080787 1.795211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144327 0.6413904 0.5654524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5065742532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995947084039E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120601 -0.000111202 -0.000351751 2 6 -0.000027775 0.000045025 0.000017273 3 6 -0.000424868 0.000152556 0.000458738 4 6 -0.000650653 0.000117185 0.000512309 5 6 -0.000614374 -0.000068843 0.000334644 6 6 -0.000183583 -0.000153312 -0.000132932 7 1 0.000045275 -0.000009408 -0.000061574 8 1 0.000014966 0.000009176 -0.000005383 9 1 -0.000075141 -0.000013561 0.000046718 10 1 -0.000006107 -0.000023606 -0.000027946 11 8 0.001528835 0.000208120 -0.001102890 12 16 0.002126690 0.000214359 -0.001618827 13 8 0.000081478 -0.000986734 -0.000249684 14 6 -0.000988742 0.000226599 0.000883530 15 1 -0.000111427 0.000006113 0.000111226 16 1 -0.000077521 0.000027492 0.000068602 17 6 -0.000647587 0.000292206 0.000947764 18 1 -0.000059189 0.000038832 0.000068899 19 1 -0.000050875 0.000029004 0.000101284 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126690 RMS 0.000545372 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005307244 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.03820 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755619 -1.157548 -0.477533 2 6 0 -1.623784 -1.555201 0.136445 3 6 0 -0.680722 -0.595560 0.734060 4 6 0 -1.013269 0.846209 0.609396 5 6 0 -2.258376 1.195025 -0.092581 6 6 0 -3.081217 0.257239 -0.601093 7 1 0 -3.460944 -1.871188 -0.902187 8 1 0 -1.368770 -2.610350 0.232241 9 1 0 -2.481861 2.258864 -0.182756 10 1 0 -4.003558 0.516689 -1.117122 11 8 0 1.604582 1.192865 -0.719495 12 16 0 2.070059 -0.144383 -0.700081 13 8 0 3.231589 -0.755543 -0.173495 14 6 0 -0.212585 1.820968 1.077623 15 1 0 -0.425096 2.873696 0.950683 16 1 0 0.717473 1.644430 1.599367 17 6 0 0.437084 -1.036777 1.342643 18 1 0 1.122487 -0.402566 1.886976 19 1 0 0.695933 -2.083103 1.421214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467587 1.472216 0.000000 4 C 2.869187 2.522534 1.484866 0.000000 5 C 2.435166 2.831766 2.525574 1.471304 0.000000 6 C 1.457019 2.439879 2.876157 2.467504 1.347254 7 H 1.089540 2.133954 3.469030 3.957302 3.391651 8 H 2.130203 1.089747 2.187376 3.495200 3.921452 9 H 3.440015 3.922407 3.497483 2.186289 1.090793 10 H 2.183917 3.395215 3.962981 3.468613 2.134358 11 O 4.959267 4.325141 3.245597 2.956225 3.913499 12 S 4.935909 4.041616 3.134823 3.493267 4.571479 13 O 6.008386 4.930533 4.019381 4.604057 5.826747 14 C 4.213916 3.778335 2.485316 1.345544 2.438533 15 H 4.870530 4.659932 3.485399 2.138488 2.695785 16 H 4.922089 4.226022 2.778716 2.147713 3.452584 17 C 3.677088 2.443533 1.347047 2.487330 3.782369 18 H 4.604412 3.454697 2.148959 2.784440 4.230979 19 H 4.046616 2.703775 2.140126 3.487304 4.665366 6 7 8 9 10 6 C 0.000000 7 H 2.182900 0.000000 8 H 3.442381 2.492084 0.000000 9 H 2.130900 4.305057 5.012030 0.000000 10 H 1.088262 2.458167 4.305957 2.494750 0.000000 11 O 4.779762 5.922951 4.920474 4.257165 5.662734 12 S 5.167857 5.797819 4.333101 5.173315 6.123705 13 O 6.407814 6.823903 4.976769 6.459895 7.406508 14 C 3.673198 5.301274 4.657040 2.632474 4.570507 15 H 4.038420 5.929876 5.610833 2.427547 4.757804 16 H 4.603952 6.006373 4.931998 3.713385 5.562307 17 C 4.222681 4.574946 2.640120 4.659220 5.308767 18 H 4.929195 5.562744 3.717368 4.935415 6.012153 19 H 4.881986 4.766836 2.440214 5.614603 5.940310 11 12 13 14 15 11 O 0.000000 12 S 1.416078 0.000000 13 O 2.596451 1.414200 0.000000 14 C 2.631776 3.497613 4.479513 0.000000 15 H 3.119981 4.249661 5.273186 1.081439 0.000000 16 H 2.523489 3.211978 3.901754 1.080922 1.799264 17 C 3.253732 2.763277 3.191712 2.942620 4.023529 18 H 3.093785 2.767203 2.969586 2.716905 3.742399 19 H 4.017492 3.185396 3.276440 4.023087 5.103720 16 17 18 19 16 H 0.000000 17 C 2.708025 0.000000 18 H 2.106406 1.080879 0.000000 19 H 3.731850 1.080728 1.795296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034398 0.6378904 0.5634294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1339090705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102190767274E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114823 -0.000104374 -0.000319648 2 6 -0.000018420 0.000045679 0.000013524 3 6 -0.000393506 0.000147418 0.000418646 4 6 -0.000611558 0.000110489 0.000473400 5 6 -0.000582111 -0.000069170 0.000313015 6 6 -0.000177663 -0.000146868 -0.000111548 7 1 0.000043182 -0.000008316 -0.000055717 8 1 0.000015195 0.000009342 -0.000005344 9 1 -0.000071283 -0.000013930 0.000043840 10 1 -0.000006714 -0.000022638 -0.000024060 11 8 0.001449842 0.000202301 -0.000986458 12 16 0.001955341 0.000177391 -0.001475139 13 8 0.000055689 -0.000921596 -0.000236187 14 6 -0.000917994 0.000212993 0.000796212 15 1 -0.000102165 0.000006445 0.000097383 16 1 -0.000073484 0.000026392 0.000065306 17 6 -0.000580377 0.000283804 0.000840377 18 1 -0.000055057 0.000036681 0.000064455 19 1 -0.000043740 0.000027957 0.000087943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955341 RMS 0.000501961 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005447110 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.30744 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.754144 -1.158966 -0.481606 2 6 0 -1.624003 -1.554695 0.136552 3 6 0 -0.685559 -0.593648 0.739484 4 6 0 -1.021046 0.847803 0.615522 5 6 0 -2.265848 1.194282 -0.088508 6 6 0 -3.083712 0.255243 -0.602547 7 1 0 -3.455403 -1.873563 -0.911290 8 1 0 -1.366407 -2.609322 0.231298 9 1 0 -2.492820 2.257595 -0.175992 10 1 0 -4.005188 0.513075 -1.120963 11 8 0 1.618758 1.194752 -0.728864 12 16 0 2.079241 -0.143390 -0.707230 13 8 0 3.232459 -0.764731 -0.175605 14 6 0 -0.224516 1.823643 1.087853 15 1 0 -0.440764 2.876045 0.965163 16 1 0 0.706429 1.648166 1.608322 17 6 0 0.429645 -1.033061 1.353389 18 1 0 1.114549 -0.396630 1.895567 19 1 0 0.689744 -2.078866 1.434009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467730 1.472351 0.000000 4 C 2.869572 2.522889 1.485160 0.000000 5 C 2.435310 2.831871 2.525783 1.471475 0.000000 6 C 1.457130 2.439856 2.876248 2.467673 1.347195 7 H 1.089514 2.133934 3.469189 3.957661 3.391708 8 H 2.130160 1.089757 2.187407 3.495514 3.921566 9 H 3.440142 3.922510 3.497696 2.186350 1.090781 10 H 2.183943 3.395153 3.963084 3.468793 2.134318 11 O 4.972263 4.338652 3.265623 2.982669 3.937032 12 S 4.944078 4.051884 3.152749 3.513391 4.588244 13 O 6.007368 4.930183 4.027098 4.617191 5.837525 14 C 4.214045 3.778453 2.485401 1.345296 2.438638 15 H 4.870953 4.660270 3.485631 2.138397 2.696197 16 H 4.921723 4.225558 2.778172 2.147185 3.452487 17 C 3.676897 2.443412 1.346715 2.487288 3.782301 18 H 4.604226 3.454694 2.148425 2.783504 4.230205 19 H 4.046747 2.703992 2.140022 3.487422 4.665520 6 7 8 9 10 6 C 0.000000 7 H 2.182954 0.000000 8 H 3.442408 2.492139 0.000000 9 H 2.130849 4.305078 5.012143 0.000000 10 H 1.088278 2.458102 4.305942 2.494710 0.000000 11 O 4.797068 5.932533 4.929919 4.282566 5.678661 12 S 5.179377 5.802363 4.339832 5.191404 6.133709 13 O 6.412226 6.818962 4.971685 6.474046 7.410130 14 C 3.673192 5.301371 4.657122 2.632645 4.570551 15 H 4.038749 5.930253 5.611116 2.428096 4.758221 16 H 4.603623 6.005986 4.931435 3.713538 5.562082 17 C 4.222451 4.574802 2.639979 4.659208 5.308549 18 H 4.928581 5.562754 3.717652 4.934509 6.011549 19 H 4.882069 4.767055 2.440420 5.614776 5.940406 11 12 13 14 15 11 O 0.000000 12 S 1.415322 0.000000 13 O 2.598019 1.413719 0.000000 14 C 2.663386 3.521198 4.499632 0.000000 15 H 3.152476 4.273676 5.296147 1.081373 0.000000 16 H 2.549582 3.233584 3.922410 1.080896 1.799275 17 C 3.273059 2.785468 3.203996 2.942651 4.023611 18 H 3.110363 2.787348 2.985096 2.715715 3.740996 19 H 4.032079 3.203384 3.283780 4.023092 5.103823 16 17 18 19 16 H 0.000000 17 C 2.707505 0.000000 18 H 2.104820 1.080784 0.000000 19 H 3.731144 1.080675 1.795386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927132 0.6344086 0.5613826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7645664191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104582778966E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107561 -0.000097835 -0.000288038 2 6 -0.000009596 0.000045834 0.000009172 3 6 -0.000362977 0.000141818 0.000380320 4 6 -0.000573251 0.000104386 0.000436130 5 6 -0.000549141 -0.000068786 0.000290081 6 6 -0.000172053 -0.000140646 -0.000092000 7 1 0.000040761 -0.000007375 -0.000050001 8 1 0.000015384 0.000009479 -0.000005491 9 1 -0.000067234 -0.000014099 0.000040610 10 1 -0.000007268 -0.000021697 -0.000020525 11 8 0.001375598 0.000195532 -0.000884625 12 16 0.001799749 0.000146272 -0.001346684 13 8 0.000032129 -0.000860032 -0.000222803 14 6 -0.000855161 0.000200224 0.000721764 15 1 -0.000094218 0.000006503 0.000086020 16 1 -0.000069826 0.000025296 0.000062139 17 6 -0.000521450 0.000273757 0.000747116 18 1 -0.000051302 0.000034519 0.000060209 19 1 -0.000037706 0.000026851 0.000076604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799749 RMS 0.000462805 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005631264 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.57669 # 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 -2.752661 -1.160408 -0.485572 2 6 0 -1.624114 -1.554146 0.136609 3 6 0 -0.690388 -0.591649 0.744816 4 6 0 -1.028948 0.849413 0.621624 5 6 0 -2.273456 1.193488 -0.084423 6 6 0 -3.086336 0.253164 -0.603858 7 1 0 -3.449816 -1.875996 -0.920192 8 1 0 -1.363821 -2.608220 0.230242 9 1 0 -2.503996 2.256237 -0.169235 10 1 0 -4.007018 0.509326 -1.124541 11 8 0 1.633318 1.196751 -0.737982 12 16 0 2.088383 -0.142477 -0.714320 13 8 0 3.233170 -0.774050 -0.177738 14 6 0 -0.236556 1.826388 1.097936 15 1 0 -0.456441 2.878417 0.979109 16 1 0 0.695027 1.652085 1.617615 17 6 0 0.422405 -1.029189 1.363764 18 1 0 1.106515 -0.390621 1.904267 19 1 0 0.683948 -2.074450 1.446113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869921 2.523204 1.485415 0.000000 5 C 2.435444 2.831960 2.525956 1.471629 0.000000 6 C 1.457229 2.439827 2.876316 2.467826 1.347143 7 H 1.089489 2.133918 3.469329 3.957986 3.391764 8 H 2.130123 1.089766 2.187432 3.495790 3.921663 9 H 3.440257 3.922596 3.497873 2.186407 1.090769 10 H 2.183965 3.395092 3.963164 3.468955 2.134281 11 O 4.985651 4.352379 3.285829 3.009457 3.961065 12 S 4.952193 4.061960 3.170552 3.533603 4.605129 13 O 6.006180 4.929561 4.034685 4.630363 5.848320 14 C 4.214170 3.778555 2.485469 1.345079 2.438750 15 H 4.871347 4.660567 3.485825 2.138320 2.696596 16 H 4.921389 4.225129 2.777678 2.146712 3.452411 17 C 3.676725 2.443303 1.346420 2.487236 3.782223 18 H 4.604035 3.454669 2.147929 2.782636 4.229480 19 H 4.046870 2.704194 2.139934 3.487517 4.665641 6 7 8 9 10 6 C 0.000000 7 H 2.183004 0.000000 8 H 3.442426 2.492193 0.000000 9 H 2.130802 4.305097 5.012238 0.000000 10 H 1.088294 2.458046 4.305928 2.494671 0.000000 11 O 4.814922 5.942493 4.939444 4.308520 5.695206 12 S 5.190997 5.806817 4.346239 5.209692 6.143862 13 O 6.416611 6.813797 4.966181 6.488281 7.413758 14 C 3.673198 5.301465 4.657185 2.632827 4.570606 15 H 4.039069 5.930605 5.611357 2.428637 4.758626 16 H 4.603328 6.005627 4.930909 3.713702 5.561883 17 C 4.222231 4.574673 2.639852 4.659178 5.308340 18 H 4.927996 5.562739 3.717885 4.933666 6.010973 19 H 4.882132 4.767263 2.440618 5.614908 5.940482 11 12 13 14 15 11 O 0.000000 12 S 1.414630 0.000000 13 O 2.599511 1.413273 0.000000 14 C 2.695081 3.544861 4.519803 0.000000 15 H 3.184885 4.297631 5.319026 1.081311 0.000000 16 H 2.576151 3.255736 3.943551 1.080877 1.799294 17 C 3.292180 2.807164 3.215854 2.942654 4.023644 18 H 3.127099 2.807603 3.000737 2.714615 3.739700 19 H 4.046273 3.220625 3.290359 4.023070 5.103868 16 17 18 19 16 H 0.000000 17 C 2.707027 0.000000 18 H 2.103364 1.080703 0.000000 19 H 3.730496 1.080628 1.795480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822443 0.6309485 0.5593151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3986625340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106791104874E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099552 -0.000091640 -0.000257907 2 6 -0.000001674 0.000045559 0.000004981 3 6 -0.000333976 0.000135869 0.000344653 4 6 -0.000536305 0.000098710 0.000401167 5 6 -0.000516139 -0.000067821 0.000266853 6 6 -0.000166437 -0.000134659 -0.000074718 7 1 0.000038169 -0.000006576 -0.000044595 8 1 0.000015480 0.000009589 -0.000005688 9 1 -0.000063118 -0.000014081 0.000037233 10 1 -0.000007722 -0.000020779 -0.000017391 11 8 0.001305440 0.000188074 -0.000795574 12 16 0.001659168 0.000120727 -0.001232384 13 8 0.000010522 -0.000802165 -0.000209823 14 6 -0.000798774 0.000187872 0.000657934 15 1 -0.000087286 0.000006344 0.000076617 16 1 -0.000066475 0.000024154 0.000059107 17 6 -0.000469906 0.000262700 0.000666351 18 1 -0.000047906 0.000032390 0.000056192 19 1 -0.000032612 0.000025733 0.000066993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659168 RMS 0.000427537 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005847225 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.84593 # 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 -2.751185 -1.161872 -0.489403 2 6 0 -1.624118 -1.553557 0.136611 3 6 0 -0.695193 -0.589572 0.750040 4 6 0 -1.036949 0.851036 0.627681 5 6 0 -2.281166 1.192646 -0.080364 6 6 0 -3.089081 0.251009 -0.605024 7 1 0 -3.444226 -1.878481 -0.928834 8 1 0 -1.361018 -2.607047 0.229062 9 1 0 -2.515324 2.254797 -0.162559 10 1 0 -4.009042 0.505451 -1.127853 11 8 0 1.648242 1.198855 -0.746864 12 16 0 2.097483 -0.141634 -0.721358 13 8 0 3.233708 -0.783482 -0.179884 14 6 0 -0.248708 1.829193 1.107906 15 1 0 -0.472158 2.880806 0.992616 16 1 0 0.683284 1.656164 1.627245 17 6 0 0.415353 -1.025182 1.373796 18 1 0 1.098398 -0.384549 1.913063 19 1 0 0.678515 -2.069878 1.457589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870241 2.523486 1.485638 0.000000 5 C 2.435567 2.832035 2.526100 1.471768 0.000000 6 C 1.457318 2.439795 2.876365 2.467963 1.347098 7 H 1.089465 2.133904 3.469451 3.958281 3.391818 8 H 2.130091 1.089776 2.187453 3.496035 3.921745 9 H 3.440361 3.922666 3.498020 2.186462 1.090756 10 H 2.183984 3.395032 3.963225 3.469101 2.134250 11 O 4.999428 4.366307 3.306187 3.036544 3.985537 12 S 4.960269 4.071848 3.188212 3.553866 4.622093 13 O 6.004825 4.928656 4.042106 4.643525 5.859081 14 C 4.214292 3.778645 2.485526 1.344890 2.438865 15 H 4.871714 4.660829 3.485988 2.138254 2.696977 16 H 4.921087 4.224736 2.777231 2.146290 3.452353 17 C 3.676569 2.443204 1.346157 2.487180 3.782137 18 H 4.603842 3.454627 2.147469 2.781831 4.228800 19 H 4.046986 2.704383 2.139861 3.487593 4.665734 6 7 8 9 10 6 C 0.000000 7 H 2.183051 0.000000 8 H 3.442439 2.492246 0.000000 9 H 2.130760 4.305116 5.012316 0.000000 10 H 1.088310 2.457998 4.305913 2.494633 0.000000 11 O 4.833297 5.952843 4.949037 4.334940 5.712339 12 S 5.202705 5.811215 4.352331 5.228109 6.154153 13 O 6.420948 6.808433 4.960256 6.502523 7.417372 14 C 3.673215 5.301556 4.657234 2.633015 4.570669 15 H 4.039378 5.930934 5.611561 2.429165 4.759017 16 H 4.603066 6.005297 4.930421 3.713873 5.561710 17 C 4.222019 4.574557 2.639736 4.659132 5.308140 18 H 4.927441 5.562701 3.718075 4.932883 6.010425 19 H 4.882179 4.767457 2.440804 5.615007 5.940540 11 12 13 14 15 11 O 0.000000 12 S 1.413995 0.000000 13 O 2.600929 1.412859 0.000000 14 C 2.726887 3.568610 4.540011 0.000000 15 H 3.217273 4.321563 5.341836 1.081255 0.000000 16 H 2.603203 3.278410 3.965130 1.080861 1.799319 17 C 3.311126 2.828407 3.227301 2.942640 4.023645 18 H 3.143996 2.827959 3.016476 2.713601 3.738505 19 H 4.060123 3.237190 3.296232 4.023031 5.103873 16 17 18 19 16 H 0.000000 17 C 2.706591 0.000000 18 H 2.102028 1.080634 0.000000 19 H 3.729905 1.080586 1.795575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720219 0.6275130 0.5572301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0363180086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108833932244E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091385 -0.000085818 -0.000229907 2 6 0.000005056 0.000044904 0.000001491 3 6 -0.000306978 0.000129652 0.000312231 4 6 -0.000501065 0.000093326 0.000368877 5 6 -0.000483656 -0.000066425 0.000244115 6 6 -0.000160516 -0.000128853 -0.000059954 7 1 0.000035540 -0.000005894 -0.000039609 8 1 0.000015448 0.000009665 -0.000005837 9 1 -0.000059029 -0.000013907 0.000033863 10 1 -0.000008029 -0.000019880 -0.000014689 11 8 0.001238824 0.000180159 -0.000717473 12 16 0.001532441 0.000100274 -0.001131043 13 8 -0.000009347 -0.000747859 -0.000197466 14 6 -0.000747564 0.000175741 0.000602686 15 1 -0.000081133 0.000006025 0.000068735 16 1 -0.000063364 0.000022954 0.000056176 17 6 -0.000424849 0.000251011 0.000596530 18 1 -0.000044838 0.000030305 0.000052416 19 1 -0.000028325 0.000024618 0.000058857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532441 RMS 0.000395756 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006094927 at pt 95 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.11518 # 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 -2.749728 -1.163357 -0.493085 2 6 0 -1.624020 -1.552931 0.136564 3 6 0 -0.699961 -0.587429 0.755151 4 6 0 -1.045026 0.852667 0.633682 5 6 0 -2.288946 1.191758 -0.076358 6 6 0 -3.091934 0.248783 -0.606054 7 1 0 -3.438662 -1.881013 -0.937183 8 1 0 -1.358012 -2.605808 0.227769 9 1 0 -2.526747 2.253279 -0.156021 10 1 0 -4.011242 0.501460 -1.130915 11 8 0 1.663507 1.201059 -0.755522 12 16 0 2.106539 -0.140848 -0.728353 13 8 0 3.234061 -0.793009 -0.182037 14 6 0 -0.260970 1.832044 1.117788 15 1 0 -0.487927 2.883205 1.005759 16 1 0 0.671217 1.660375 1.637203 17 6 0 0.408471 -1.021060 1.383518 18 1 0 1.090206 -0.378430 1.921946 19 1 0 0.673410 -2.065173 1.468501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870534 2.523739 1.485833 0.000000 5 C 2.435682 2.832097 2.526219 1.471896 0.000000 6 C 1.457397 2.439760 2.876398 2.468087 1.347059 7 H 1.089442 2.133893 3.469559 3.958550 3.391870 8 H 2.130063 1.089785 2.187469 3.496252 3.921816 9 H 3.440455 3.922722 3.498142 2.186513 1.090744 10 H 2.184000 3.394974 3.963269 3.469234 2.134221 11 O 5.013579 4.380423 3.326680 3.063889 4.010391 12 S 4.968320 4.081559 3.205723 3.574154 4.639097 13 O 6.003302 4.927468 4.049335 4.656634 5.869760 14 C 4.214410 3.778725 2.485572 1.344724 2.438984 15 H 4.872057 4.661063 3.486124 2.138197 2.697340 16 H 4.920818 4.224377 2.776827 2.145912 3.452313 17 C 3.676426 2.443113 1.345921 2.487119 3.782045 18 H 4.603648 3.454571 2.147042 2.781086 4.228165 19 H 4.047093 2.704557 2.139800 3.487655 4.665805 6 7 8 9 10 6 C 0.000000 7 H 2.183094 0.000000 8 H 3.442447 2.492298 0.000000 9 H 2.130720 4.305133 5.012381 0.000000 10 H 1.088324 2.457957 4.305899 2.494597 0.000000 11 O 4.852153 5.963581 4.958697 4.361742 5.730020 12 S 5.214489 5.815586 4.358131 5.246593 6.164564 13 O 6.425211 6.802884 4.953919 6.516706 7.420945 14 C 3.673242 5.301644 4.657271 2.633206 4.570739 15 H 4.039675 5.931242 5.611736 2.429676 4.759394 16 H 4.602836 6.004998 4.929969 3.714049 5.561563 17 C 4.221817 4.574451 2.639630 4.659075 5.307946 18 H 4.926914 5.562645 3.718228 4.932159 6.009903 19 H 4.882211 4.767637 2.440978 5.615078 5.940582 11 12 13 14 15 11 O 0.000000 12 S 1.413411 0.000000 13 O 2.602275 1.412474 0.000000 14 C 2.758813 3.592442 4.560230 0.000000 15 H 3.249676 4.345491 5.364570 1.081202 0.000000 16 H 2.630731 3.301577 3.987092 1.080849 1.799347 17 C 3.329928 2.849247 3.238353 2.942613 4.023620 18 H 3.161059 2.848414 3.032282 2.712664 3.737401 19 H 4.073677 3.253160 3.301456 4.022980 5.103849 16 17 18 19 16 H 0.000000 17 C 2.706194 0.000000 18 H 2.100799 1.080574 0.000000 19 H 3.729366 1.080549 1.795671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620322 0.6241045 0.5551314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6776424469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110727274017E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083489 -0.000080363 -0.000204398 2 6 0.000010454 0.000043920 -0.000000969 3 6 -0.000282231 0.000123210 0.000283302 4 6 -0.000467721 0.000088110 0.000339404 5 6 -0.000452067 -0.000064734 0.000222386 6 6 -0.000154088 -0.000123173 -0.000047764 7 1 0.000032978 -0.000005302 -0.000035100 8 1 0.000015262 0.000009698 -0.000005871 9 1 -0.000055041 -0.000013609 0.000030617 10 1 -0.000008161 -0.000018992 -0.000012421 11 8 0.001175301 0.000171995 -0.000648564 12 16 0.001418266 0.000084313 -0.001041424 13 8 -0.000027681 -0.000696833 -0.000185907 14 6 -0.000700479 0.000163780 0.000554248 15 1 -0.000075575 0.000005597 0.000062027 16 1 -0.000060426 0.000021700 0.000053299 17 6 -0.000385491 0.000238900 0.000536270 18 1 -0.000042063 0.000028273 0.000048890 19 1 -0.000024725 0.000023510 0.000051974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418266 RMS 0.000367057 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006376235 at pt 95 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.38442 # 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 -2.748296 -1.164860 -0.496610 2 6 0 -1.623831 -1.552273 0.136478 3 6 0 -0.704690 -0.585231 0.760155 4 6 0 -1.053161 0.854299 0.639622 5 6 0 -2.296767 1.190826 -0.072426 6 6 0 -3.094879 0.246493 -0.606962 7 1 0 -3.433143 -1.883584 -0.945225 8 1 0 -1.354826 -2.604510 0.226382 9 1 0 -2.538215 2.251690 -0.149660 10 1 0 -4.013592 0.497364 -1.133754 11 8 0 1.679088 1.203357 -0.763966 12 16 0 2.115553 -0.140104 -0.735319 13 8 0 3.234216 -0.802616 -0.184192 14 6 0 -0.273331 1.834927 1.127601 15 1 0 -0.503746 2.885602 1.018589 16 1 0 0.658854 1.664690 1.647470 17 6 0 0.401742 -1.016845 1.392964 18 1 0 1.081948 -0.372278 1.930910 19 1 0 0.668596 -2.060357 1.478914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468147 1.472740 0.000000 4 C 2.870802 2.523966 1.486003 0.000000 5 C 2.435788 2.832150 2.526317 1.472012 0.000000 6 C 1.457468 2.439722 2.876417 2.468200 1.347024 7 H 1.089420 2.133884 3.469654 3.958795 3.391920 8 H 2.130040 1.089794 2.187482 3.496445 3.921877 9 H 3.440541 3.922768 3.498242 2.186562 1.090732 10 H 2.184014 3.394917 3.963299 3.469354 2.134197 11 O 5.028087 4.394720 3.347296 3.091454 4.035568 12 S 4.976358 4.091118 3.223097 3.594447 4.656112 13 O 6.001606 4.925996 4.056357 4.669651 5.880313 14 C 4.214527 3.778796 2.485609 1.344578 2.439104 15 H 4.872379 4.661271 3.486237 2.138145 2.697685 16 H 4.920580 4.224050 2.776459 2.145574 3.452288 17 C 3.676294 2.443028 1.345708 2.487056 3.781948 18 H 4.603456 3.454506 2.146647 2.780396 4.227572 19 H 4.047192 2.704719 2.139749 3.487704 4.665857 6 7 8 9 10 6 C 0.000000 7 H 2.183134 0.000000 8 H 3.442451 2.492349 0.000000 9 H 2.130684 4.305150 5.012435 0.000000 10 H 1.088339 2.457921 4.305884 2.494562 0.000000 11 O 4.871447 5.974694 4.968427 4.388852 5.748198 12 S 5.226331 5.819950 4.363679 5.265096 6.175074 13 O 6.429371 6.797157 4.947191 6.530769 7.424443 14 C 3.673277 5.301731 4.657299 2.633398 4.570816 15 H 4.039961 5.931532 5.611886 2.430167 4.759757 16 H 4.602636 6.004728 4.929550 3.714229 5.561440 17 C 4.221621 4.574353 2.639531 4.659009 5.307760 18 H 4.926414 5.562575 3.718352 4.931486 6.009407 19 H 4.882231 4.767805 2.441142 5.615126 5.940611 11 12 13 14 15 11 O 0.000000 12 S 1.412873 0.000000 13 O 2.603553 1.412115 0.000000 14 C 2.790850 3.616350 4.580428 0.000000 15 H 3.282105 4.369419 5.387207 1.081153 0.000000 16 H 2.658708 3.325197 4.009373 1.080840 1.799377 17 C 3.348620 2.869741 3.249035 2.942575 4.023576 18 H 3.178294 2.868975 3.048132 2.711796 3.736380 19 H 4.086983 3.268621 3.306092 4.022920 5.103802 16 17 18 19 16 H 0.000000 17 C 2.705829 0.000000 18 H 2.099662 1.080524 0.000000 19 H 3.728871 1.080516 1.795765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522585 0.6207251 0.5530226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3227251770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112485071569E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076157 -0.000075270 -0.000181510 2 6 0.000014456 0.000042635 -0.000002273 3 6 -0.000259791 0.000116568 0.000257892 4 6 -0.000436317 0.000082988 0.000312685 5 6 -0.000421653 -0.000062867 0.000201988 6 6 -0.000147035 -0.000117554 -0.000038045 7 1 0.000030551 -0.000004776 -0.000031074 8 1 0.000014916 0.000009677 -0.000005754 9 1 -0.000051198 -0.000013226 0.000027561 10 1 -0.000008108 -0.000018106 -0.000010568 11 8 0.001114494 0.000163744 -0.000587239 12 16 0.001315319 0.000072259 -0.000962301 13 8 -0.000044634 -0.000648776 -0.000175270 14 6 -0.000656661 0.000151994 0.000511125 15 1 -0.000070470 0.000005106 0.000056212 16 1 -0.000057600 0.000020403 0.000050428 17 6 -0.000351154 0.000226500 0.000484358 18 1 -0.000039552 0.000026292 0.000045621 19 1 -0.000021718 0.000022409 0.000046165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315319 RMS 0.000341055 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006702074 at pt 95 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.65367 # 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 -2.746891 -1.166380 -0.499979 2 6 0 -1.623565 -1.551589 0.136371 3 6 0 -0.709381 -0.582992 0.765065 4 6 0 -1.061338 0.855925 0.645501 5 6 0 -2.304605 1.189853 -0.068581 6 6 0 -3.097895 0.244145 -0.607767 7 1 0 -3.427680 -1.886188 -0.952960 8 1 0 -1.351490 -2.603160 0.224936 9 1 0 -2.549687 2.250036 -0.143501 10 1 0 -4.016062 0.493177 -1.136410 11 8 0 1.694958 1.205745 -0.772199 12 16 0 2.124530 -0.139388 -0.742273 13 8 0 3.234161 -0.812285 -0.186347 14 6 0 -0.285774 1.837826 1.137350 15 1 0 -0.519602 2.887986 1.031140 16 1 0 0.646230 1.669080 1.658014 17 6 0 0.395145 -1.012558 1.402174 18 1 0 1.073625 -0.366108 1.939956 19 1 0 0.664034 -2.055453 1.488898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871050 2.524170 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472119 0.000000 6 C 1.457533 2.439683 2.876425 2.468303 1.346994 7 H 1.089399 2.133876 3.469737 3.959019 3.391969 8 H 2.130020 1.089803 2.187492 3.496617 3.921929 9 H 3.440620 3.922804 3.498324 2.186609 1.090719 10 H 2.184025 3.394861 3.963317 3.469465 2.134175 11 O 5.042926 4.409194 3.368027 3.119200 4.061014 12 S 4.984392 4.100554 3.240356 3.614736 4.673112 13 O 5.999728 4.924248 4.063162 4.682543 5.890701 14 C 4.214640 3.778859 2.485638 1.344450 2.439224 15 H 4.872681 4.661457 3.486331 2.138100 2.698014 16 H 4.920369 4.223751 2.776124 2.145272 3.452277 17 C 3.676172 2.442950 1.345516 2.486991 3.781849 18 H 4.603266 3.454434 2.146280 2.779756 4.227017 19 H 4.047282 2.704869 2.139707 3.487742 4.665894 6 7 8 9 10 6 C 0.000000 7 H 2.183171 0.000000 8 H 3.442451 2.492399 0.000000 9 H 2.130651 4.305165 5.012478 0.000000 10 H 1.088352 2.457890 4.305869 2.494529 0.000000 11 O 4.891130 5.986163 4.978240 4.416200 5.766815 12 S 5.238216 5.824323 4.369025 5.283577 6.185657 13 O 6.433395 6.791251 4.940099 6.544659 7.427825 14 C 3.673319 5.301816 4.657317 2.633591 4.570898 15 H 4.040236 5.931805 5.612013 2.430639 4.760107 16 H 4.602464 6.004486 4.929161 3.714412 5.561341 17 C 4.221433 4.574263 2.639439 4.658935 5.307579 18 H 4.925939 5.562495 3.718450 4.930862 6.008936 19 H 4.882240 4.767960 2.441294 5.615156 5.940627 11 12 13 14 15 11 O 0.000000 12 S 1.412377 0.000000 13 O 2.604768 1.411781 0.000000 14 C 2.822978 3.640319 4.600566 0.000000 15 H 3.314550 4.393338 5.409716 1.081108 0.000000 16 H 2.687088 3.349224 4.031902 1.080832 1.799408 17 C 3.367236 2.889957 3.259374 2.942528 4.023515 18 H 3.195710 2.889663 3.064010 2.710990 3.735432 19 H 4.100095 3.283669 3.310207 4.022852 5.103737 16 17 18 19 16 H 0.000000 17 C 2.705490 0.000000 18 H 2.098606 1.080482 0.000000 19 H 3.728413 1.080487 1.795857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426820 0.6173761 0.5509073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9716267347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114119375748E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069532 -0.000070524 -0.000161193 2 6 0.000017119 0.000041084 -0.000002441 3 6 -0.000239624 0.000109753 0.000235842 4 6 -0.000406814 0.000077880 0.000288519 5 6 -0.000392562 -0.000060924 0.000183066 6 6 -0.000139360 -0.000111945 -0.000030581 7 1 0.000028303 -0.000004296 -0.000027514 8 1 0.000014420 0.000009594 -0.000005484 9 1 -0.000047528 -0.000012788 0.000024735 10 1 -0.000007880 -0.000017220 -0.000009085 11 8 0.001056092 0.000155590 -0.000532091 12 16 0.001222383 0.000063493 -0.000892464 13 8 -0.000060353 -0.000603376 -0.000165659 14 6 -0.000615416 0.000140446 0.000472108 15 1 -0.000065719 0.000004583 0.000051083 16 1 -0.000054836 0.000019085 0.000047527 17 6 -0.000321256 0.000213895 0.000439746 18 1 -0.000037277 0.000024366 0.000042613 19 1 -0.000019225 0.000021305 0.000041274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222383 RMS 0.000317402 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007082340 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.92292 # 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 -2.745513 -1.167915 -0.503197 2 6 0 -1.623238 -1.550887 0.136264 3 6 0 -0.714040 -0.580725 0.769902 4 6 0 -1.069543 0.857537 0.651320 5 6 0 -2.312436 1.188839 -0.064832 6 6 0 -3.100960 0.241745 -0.608492 7 1 0 -3.422275 -1.888819 -0.960401 8 1 0 -1.348038 -2.601767 0.223469 9 1 0 -2.561130 2.248322 -0.137560 10 1 0 -4.018616 0.488911 -1.138923 11 8 0 1.711091 1.208221 -0.780219 12 16 0 2.133475 -0.138681 -0.749234 13 8 0 3.233882 -0.822003 -0.188504 14 6 0 -0.298279 1.840725 1.147035 15 1 0 -0.535473 2.890346 1.043426 16 1 0 0.633383 1.673517 1.668792 17 6 0 0.388655 -1.008220 1.411194 18 1 0 1.065235 -0.359940 1.949094 19 1 0 0.659680 -2.050485 1.498527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468290 1.472872 0.000000 4 C 2.871279 2.524354 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 1.089378 2.133871 3.469812 3.959225 3.392015 8 H 2.130003 1.089811 2.187499 3.496770 3.921974 9 H 3.440692 3.922832 3.498390 2.186652 1.090707 10 H 2.184035 3.394807 3.963326 3.469566 2.134155 11 O 5.058071 4.423841 3.388873 3.147095 4.086676 12 S 4.992432 4.109905 3.257532 3.635013 4.690079 13 O 5.997655 4.922232 4.069748 4.695277 5.900884 14 C 4.214752 3.778915 2.485660 1.344336 2.439345 15 H 4.872966 4.661623 3.486407 2.138058 2.698326 16 H 4.920185 4.223478 2.775817 2.145001 3.452278 17 C 3.676059 2.442877 1.345341 2.486925 3.781748 18 H 4.603082 3.454359 2.145940 2.779162 4.226498 19 H 4.047366 2.705008 2.139671 3.487772 4.665917 6 7 8 9 10 6 C 0.000000 7 H 2.183206 0.000000 8 H 3.442449 2.492448 0.000000 9 H 2.130621 4.305180 5.012514 0.000000 10 H 1.088366 2.457864 4.305855 2.494498 0.000000 11 O 4.911151 5.997964 4.988153 4.443725 5.785812 12 S 5.250127 5.828715 4.374228 5.302004 6.196285 13 O 6.437249 6.785157 4.932674 6.558328 7.431051 14 C 3.673368 5.301899 4.657327 2.633783 4.570986 15 H 4.040500 5.932063 5.612120 2.431092 4.760444 16 H 4.602316 6.004270 4.928797 3.714596 5.561264 17 C 4.221251 4.574178 2.639353 4.658856 5.307404 18 H 4.925490 5.562407 3.718529 4.930282 6.008489 19 H 4.882239 4.768104 2.441437 5.615170 5.940633 11 12 13 14 15 11 O 0.000000 12 S 1.411919 0.000000 13 O 2.605923 1.411469 0.000000 14 C 2.855159 3.664329 4.620600 0.000000 15 H 3.346980 4.417230 5.432056 1.081065 0.000000 16 H 2.715807 3.373602 4.054598 1.080826 1.799439 17 C 3.385814 2.909972 3.269408 2.942472 4.023441 18 H 3.213317 2.910509 3.079912 2.710239 3.734550 19 H 4.113066 3.298407 3.313874 4.022778 5.103657 16 17 18 19 16 H 0.000000 17 C 2.705173 0.000000 18 H 2.097621 1.080446 0.000000 19 H 3.727985 1.080462 1.795947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332827 0.6140587 0.5487886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6243747795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115640583220E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063659 -0.000066095 -0.000143301 2 6 0.000018561 0.000039286 -0.000001583 3 6 -0.000221587 0.000102781 0.000216861 4 6 -0.000379111 0.000072757 0.000266629 5 6 -0.000364869 -0.000058969 0.000165634 6 6 -0.000131148 -0.000106351 -0.000025048 7 1 0.000026248 -0.000003845 -0.000024383 8 1 0.000013794 0.000009442 -0.000005072 9 1 -0.000044043 -0.000012322 0.000022150 10 1 -0.000007497 -0.000016331 -0.000007925 11 8 0.000999880 0.000147639 -0.000481934 12 16 0.001138327 0.000057534 -0.000830789 13 8 -0.000074936 -0.000560388 -0.000157132 14 6 -0.000576222 0.000129203 0.000436236 15 1 -0.000061237 0.000004057 0.000046473 16 1 -0.000052098 0.000017764 0.000044587 17 6 -0.000295325 0.000201149 0.000401542 18 1 -0.000035219 0.000022497 0.000039877 19 1 -0.000017178 0.000020191 0.000037177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138327 RMS 0.000295794 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007536315 at pt 95 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.19217 # 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 -2.744159 -1.169464 -0.506275 2 6 0 -1.622867 -1.550173 0.136178 3 6 0 -0.718677 -0.578444 0.774690 4 6 0 -1.077764 0.859126 0.657085 5 6 0 -2.320243 1.187787 -0.061186 6 6 0 -3.104052 0.239300 -0.609161 7 1 0 -3.416926 -1.891471 -0.967569 8 1 0 -1.344507 -2.600341 0.222021 9 1 0 -2.572514 2.246551 -0.131841 10 1 0 -4.021218 0.484579 -1.141338 11 8 0 1.727461 1.210786 -0.788018 12 16 0 2.142395 -0.137968 -0.756224 13 8 0 3.233368 -0.831756 -0.190666 14 6 0 -0.310819 1.843609 1.156644 15 1 0 -0.551327 2.892669 1.055449 16 1 0 0.620360 1.677976 1.679753 17 6 0 0.382243 -1.003854 1.420072 18 1 0 1.056770 -0.353794 1.958341 19 1 0 0.655485 -2.045476 1.507876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871490 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876415 2.468483 1.346945 7 H 1.089358 2.133867 3.469878 3.959414 3.392060 8 H 2.129989 1.089820 2.187505 3.496905 3.922012 9 H 3.440758 3.922853 3.498444 2.186694 1.090695 10 H 2.184042 3.394753 3.963327 3.469659 2.134138 11 O 5.073496 4.438663 3.409837 3.175102 4.112508 12 S 5.000487 4.119212 3.274667 3.655278 4.706999 13 O 5.995372 4.919956 4.076117 4.707825 5.910830 14 C 4.214860 3.778964 2.485674 1.344235 2.439466 15 H 4.873235 4.661770 3.486468 2.138020 2.698622 16 H 4.920022 4.223225 2.775534 2.144758 3.452289 17 C 3.675953 2.442808 1.345182 2.486858 3.781645 18 H 4.602902 3.454281 2.145625 2.778610 4.226012 19 H 4.047442 2.705138 2.139642 3.487795 4.665930 6 7 8 9 10 6 C 0.000000 7 H 2.183239 0.000000 8 H 3.442445 2.492497 0.000000 9 H 2.130592 4.305194 5.012543 0.000000 10 H 1.088379 2.457840 4.305841 2.494469 0.000000 11 O 4.931460 6.010071 4.998186 4.471372 5.805129 12 S 5.262050 5.833137 4.379353 5.320353 6.206932 13 O 6.440900 6.778862 4.924951 6.571735 7.434079 14 C 3.673421 5.301980 4.657330 2.633974 4.571077 15 H 4.040755 5.932306 5.612210 2.431527 4.760768 16 H 4.602190 6.004077 4.928456 3.714780 5.561205 17 C 4.221074 4.574098 2.639273 4.658772 5.307233 18 H 4.925065 5.562315 3.718590 4.929742 6.008065 19 H 4.882230 4.768236 2.441571 5.615171 5.940629 11 12 13 14 15 11 O 0.000000 12 S 1.411495 0.000000 13 O 2.607021 1.411176 0.000000 14 C 2.887345 3.688356 4.640483 0.000000 15 H 3.379346 4.441065 5.454178 1.081024 0.000000 16 H 2.744782 3.398268 4.077380 1.080820 1.799468 17 C 3.404395 2.929874 3.279178 2.942409 4.023356 18 H 3.231133 2.931557 3.095845 2.709538 3.733726 19 H 4.125955 3.312950 3.317174 4.022697 5.103564 16 17 18 19 16 H 0.000000 17 C 2.704874 0.000000 18 H 2.096700 1.080416 0.000000 19 H 3.727582 1.080439 1.796034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240395 0.6107734 0.5466696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2809629482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117057703807E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058500 -0.000061977 -0.000127593 2 6 0.000018957 0.000037271 0.000000111 3 6 -0.000205513 0.000095670 0.000200645 4 6 -0.000353094 0.000067586 0.000246674 5 6 -0.000338607 -0.000057059 0.000149664 6 6 -0.000122530 -0.000100766 -0.000021121 7 1 0.000024391 -0.000003412 -0.000021639 8 1 0.000013064 0.000009223 -0.000004548 9 1 -0.000040748 -0.000011841 0.000019803 10 1 -0.000006989 -0.000015444 -0.000007029 11 8 0.000945697 0.000140033 -0.000435814 12 16 0.001062243 0.000053882 -0.000776204 13 8 -0.000088512 -0.000519598 -0.000149745 14 6 -0.000538683 0.000118348 0.000402770 15 1 -0.000056973 0.000003553 0.000042263 16 1 -0.000049357 0.000016455 0.000041607 17 6 -0.000272953 0.000188327 0.000368980 18 1 -0.000033365 0.000020681 0.000037405 19 1 -0.000015529 0.000019068 0.000033769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062243 RMS 0.000275980 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008068846 at pt 95 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.46142 # 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 -2.742825 -1.171026 -0.509221 2 6 0 -1.622470 -1.549456 0.136136 3 6 0 -0.723303 -0.576163 0.779456 4 6 0 -1.085989 0.860684 0.662797 5 6 0 -2.328008 1.186695 -0.057643 6 6 0 -3.107150 0.236815 -0.609795 7 1 0 -3.411628 -1.894138 -0.974487 8 1 0 -1.340932 -2.598895 0.220633 9 1 0 -2.583816 2.244726 -0.126345 10 1 0 -4.023834 0.480193 -1.143697 11 8 0 1.744045 1.213441 -0.795582 12 16 0 2.151301 -0.137227 -0.763266 13 8 0 3.232604 -0.841531 -0.192840 14 6 0 -0.323366 1.846464 1.166158 15 1 0 -0.567128 2.894947 1.067193 16 1 0 0.607210 1.682432 1.690833 17 6 0 0.375875 -0.999483 1.428865 18 1 0 1.048214 -0.347689 1.967724 19 1 0 0.651397 -2.040452 1.517031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871685 2.524670 1.486500 0.000000 5 C 2.436153 2.832288 2.526556 1.472388 0.000000 6 C 1.457691 2.439559 2.876400 2.468561 1.346924 7 H 1.089339 2.133864 3.469937 3.959588 3.392103 8 H 2.129977 1.089828 2.187508 3.497026 3.922046 9 H 3.440820 3.922869 3.498486 2.186733 1.090683 10 H 2.184049 3.394702 3.963321 3.469744 2.134123 11 O 5.089174 4.453663 3.430923 3.203186 4.138464 12 S 5.008568 4.128518 3.291809 3.675532 4.723863 13 O 5.992864 4.917430 4.082276 4.720158 5.920505 14 C 4.214964 3.779006 2.485681 1.344146 2.439585 15 H 4.873486 4.661901 3.486515 2.137984 2.698903 16 H 4.919877 4.222991 2.775270 2.144540 3.452308 17 C 3.675853 2.442744 1.345036 2.486791 3.781542 18 H 4.602729 3.454202 2.145333 2.778097 4.225556 19 H 4.047511 2.705258 2.139617 3.487810 4.665933 6 7 8 9 10 6 C 0.000000 7 H 2.183269 0.000000 8 H 3.442439 2.492544 0.000000 9 H 2.130566 4.305208 5.012566 0.000000 10 H 1.088391 2.457819 4.305827 2.494441 0.000000 11 O 4.952011 6.022459 5.008361 4.499090 5.824712 12 S 5.273971 5.837596 4.384468 5.338605 6.217575 13 O 6.444312 6.772353 4.916962 6.584842 7.436866 14 C 3.673477 5.302059 4.657325 2.634162 4.571170 15 H 4.040998 5.932534 5.612284 2.431943 4.761080 16 H 4.602083 6.003902 4.928134 3.714964 5.561160 17 C 4.220904 4.574023 2.639198 4.658685 5.307067 18 H 4.924662 5.562221 3.718638 4.929238 6.007662 19 H 4.882214 4.768358 2.441696 5.615162 5.940616 11 12 13 14 15 11 O 0.000000 12 S 1.411101 0.000000 13 O 2.608067 1.410902 0.000000 14 C 2.919474 3.712369 4.660162 0.000000 15 H 3.411585 4.464809 5.476031 1.080986 0.000000 16 H 2.773915 3.423154 4.100159 1.080815 1.799496 17 C 3.423022 2.949756 3.288734 2.942340 4.023263 18 H 3.249179 2.952864 3.111829 2.708883 3.732958 19 H 4.138825 3.327421 3.320196 4.022610 5.103462 16 17 18 19 16 H 0.000000 17 C 2.704591 0.000000 18 H 2.095840 1.080391 0.000000 19 H 3.727202 1.080418 1.796117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149313 0.6075205 0.5445528 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9413570554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118378638205E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053980 -0.000058157 -0.000113815 2 6 0.000018490 0.000035070 0.000002420 3 6 -0.000191204 0.000088429 0.000186842 4 6 -0.000328635 0.000062376 0.000228350 5 6 -0.000313762 -0.000055222 0.000135053 6 6 -0.000113691 -0.000095227 -0.000018437 7 1 0.000022720 -0.000002993 -0.000019235 8 1 0.000012256 0.000008938 -0.000003941 9 1 -0.000037643 -0.000011361 0.000017682 10 1 -0.000006392 -0.000014560 -0.000006341 11 8 0.000893497 0.000132868 -0.000393001 12 16 0.000993297 0.000052130 -0.000727757 13 8 -0.000101153 -0.000480854 -0.000143514 14 6 -0.000502538 0.000107957 0.000371177 15 1 -0.000052886 0.000003087 0.000038365 16 1 -0.000046600 0.000015175 0.000038606 17 6 -0.000253795 0.000175493 0.000341375 18 1 -0.000031715 0.000018923 0.000035210 19 1 -0.000014226 0.000017929 0.000030961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993297 RMS 0.000257756 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008692558 at pt 95 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.73068 # 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 -2.741508 -1.172601 -0.512048 2 6 0 -1.622064 -1.548744 0.136158 3 6 0 -0.727932 -0.573899 0.784227 4 6 0 -1.094208 0.862201 0.668458 5 6 0 -2.335716 1.185563 -0.054207 6 6 0 -3.110235 0.234294 -0.610414 7 1 0 -3.406374 -1.896814 -0.981183 8 1 0 -1.337348 -2.597439 0.219343 9 1 0 -2.595013 2.242850 -0.121072 10 1 0 -4.026434 0.475765 -1.146035 11 8 0 1.760819 1.216189 -0.802890 12 16 0 2.160204 -0.136441 -0.770385 13 8 0 3.231577 -0.851318 -0.195037 14 6 0 -0.335885 1.849278 1.175551 15 1 0 -0.582832 2.897168 1.078632 16 1 0 0.593987 1.686864 1.701964 17 6 0 0.369515 -0.995131 1.437631 18 1 0 1.039544 -0.341650 1.977280 19 1 0 0.647357 -2.035441 1.526077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472464 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 1.089321 2.133862 3.469990 3.959747 3.392144 8 H 2.129967 1.089836 2.187509 3.497132 3.922075 9 H 3.440877 3.922880 3.498519 2.186771 1.090671 10 H 2.184053 3.394651 3.963310 3.469823 2.134110 11 O 5.105081 4.468844 3.452136 3.231308 4.164501 12 S 5.016686 4.137870 3.309006 3.695775 4.740665 13 O 5.990114 4.914664 4.088231 4.732250 5.929880 14 C 4.215064 3.779040 2.485683 1.344067 2.439703 15 H 4.873722 4.662017 3.486551 2.137952 2.699171 16 H 4.919747 4.222770 2.775024 2.144342 3.452333 17 C 3.675759 2.442684 1.344902 2.486724 3.781439 18 H 4.602563 3.454123 2.145061 2.777619 4.225127 19 H 4.047573 2.705369 2.139595 3.487820 4.665929 6 7 8 9 10 6 C 0.000000 7 H 2.183297 0.000000 8 H 3.442431 2.492591 0.000000 9 H 2.130542 4.305220 5.012585 0.000000 10 H 1.088403 2.457801 4.305813 2.494415 0.000000 11 O 4.972759 6.035103 5.018701 4.526829 5.844508 12 S 5.285883 5.842100 4.389640 5.356745 6.228194 13 O 6.447454 6.765611 4.908739 6.597613 7.439374 14 C 3.673535 5.302133 4.657312 2.634348 4.571264 15 H 4.041230 5.932748 5.612342 2.432343 4.761379 16 H 4.601990 6.003742 4.927826 3.715145 5.561128 17 C 4.220738 4.573952 2.639128 4.658594 5.306904 18 H 4.924280 5.562125 3.718675 4.928765 6.007279 19 H 4.882191 4.768470 2.441813 5.615144 5.940595 11 12 13 14 15 11 O 0.000000 12 S 1.410735 0.000000 13 O 2.609061 1.410644 0.000000 14 C 2.951474 3.736336 4.679585 0.000000 15 H 3.443620 4.488418 5.497554 1.080949 0.000000 16 H 2.803092 3.448186 4.122846 1.080810 1.799523 17 C 3.441744 2.969722 3.298133 2.942267 4.023163 18 H 3.267483 2.974501 3.127896 2.708272 3.732240 19 H 4.151745 3.341953 3.323037 4.022521 5.103353 16 17 18 19 16 H 0.000000 17 C 2.704322 0.000000 18 H 2.095039 1.080369 0.000000 19 H 3.726841 1.080400 1.796197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059375 0.6043003 0.5424406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6055001283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119610443688E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050009 -0.000054626 -0.000101734 2 6 0.000017340 0.000032704 0.000005162 3 6 -0.000178457 0.000081105 0.000175109 4 6 -0.000305638 0.000057123 0.000211400 5 6 -0.000290324 -0.000053476 0.000121714 6 6 -0.000104810 -0.000089779 -0.000016696 7 1 0.000021218 -0.000002586 -0.000017121 8 1 0.000011401 0.000008597 -0.000003282 9 1 -0.000034720 -0.000010886 0.000015771 10 1 -0.000005738 -0.000013688 -0.000005812 11 8 0.000843290 0.000126204 -0.000352983 12 16 0.000930836 0.000051948 -0.000684581 13 8 -0.000112952 -0.000444059 -0.000138442 14 6 -0.000467616 0.000098097 0.000341079 15 1 -0.000048960 0.000002671 0.000034725 16 1 -0.000043820 0.000013941 0.000035599 17 6 -0.000237569 0.000162715 0.000318141 18 1 -0.000030255 0.000017222 0.000033274 19 1 -0.000013233 0.000016774 0.000028676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930836 RMS 0.000240966 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009415300 at pt 95 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.99993 # 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 -2.740203 -1.174190 -0.514766 2 6 0 -1.621666 -1.548048 0.136263 3 6 0 -0.732579 -0.571666 0.789032 4 6 0 -1.102406 0.863669 0.674067 5 6 0 -2.343353 1.184390 -0.050878 6 6 0 -3.113288 0.231741 -0.611036 7 1 0 -3.401159 -1.899495 -0.987682 8 1 0 -1.333787 -2.595987 0.218182 9 1 0 -2.606087 2.240924 -0.116016 10 1 0 -4.028991 0.471307 -1.148382 11 8 0 1.777762 1.219038 -0.809919 12 16 0 2.169115 -0.135587 -0.777604 13 8 0 3.230274 -0.861107 -0.197268 14 6 0 -0.348339 1.852037 1.184789 15 1 0 -0.598389 2.899326 1.089728 16 1 0 0.580749 1.691252 1.713071 17 6 0 0.363122 -0.990823 1.446433 18 1 0 1.030732 -0.335701 1.987054 19 1 0 0.643302 -2.030470 1.535108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876357 2.468697 1.346891 7 H 1.089302 2.133861 3.470038 3.959892 3.392183 8 H 2.129959 1.089845 2.187509 3.497225 3.922100 9 H 3.440929 3.922887 3.498543 2.186805 1.090659 10 H 2.184057 3.394602 3.963293 3.469894 2.134098 11 O 5.121198 4.484210 3.473482 3.259428 4.190576 12 S 5.024856 4.147314 3.326311 3.716007 4.757398 13 O 5.987105 4.911665 4.093992 4.744070 5.938923 14 C 4.215158 3.779067 2.485679 1.343997 2.439817 15 H 4.873941 4.662116 3.486576 2.137922 2.699424 16 H 4.919628 4.222561 2.774793 2.144163 3.452362 17 C 3.675670 2.442627 1.344779 2.486657 3.781336 18 H 4.602403 3.454045 2.144808 2.777175 4.224724 19 H 4.047629 2.705472 2.139577 3.487825 4.665917 6 7 8 9 10 6 C 0.000000 7 H 2.183324 0.000000 8 H 3.442423 2.492636 0.000000 9 H 2.130520 4.305231 5.012599 0.000000 10 H 1.088414 2.457784 4.305800 2.494390 0.000000 11 O 4.993664 6.047981 5.029229 4.554545 5.864472 12 S 5.297778 5.846662 4.394937 5.374761 6.238774 13 O 6.450295 6.758617 4.900312 6.610016 7.441564 14 C 3.673593 5.302201 4.657291 2.634530 4.571357 15 H 4.041451 5.932945 5.612385 2.432727 4.761664 16 H 4.601908 6.003593 4.927530 3.715323 5.561105 17 C 4.220577 4.573883 2.639062 4.658502 5.306745 18 H 4.923917 5.562028 3.718702 4.928321 6.006914 19 H 4.882161 4.768573 2.441922 5.615117 5.940566 11 12 13 14 15 11 O 0.000000 12 S 1.410394 0.000000 13 O 2.610007 1.410401 0.000000 14 C 2.983262 3.760215 4.698692 0.000000 15 H 3.475358 4.511840 5.518684 1.080914 0.000000 16 H 2.832190 3.473285 4.145348 1.080805 1.799547 17 C 3.460609 2.989879 3.307437 2.942192 4.023059 18 H 3.286080 2.996547 3.144090 2.707704 3.731572 19 H 4.164787 3.356683 3.325802 4.022429 5.103239 16 17 18 19 16 H 0.000000 17 C 2.704068 0.000000 18 H 2.094298 1.080352 0.000000 19 H 3.726499 1.080384 1.796274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970387 0.6011126 0.5403349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2733252012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120759573276E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046494 -0.000051384 -0.000091109 2 6 0.000015673 0.000030213 0.000008147 3 6 -0.000167092 0.000073725 0.000165158 4 6 -0.000284010 0.000051851 0.000195584 5 6 -0.000268268 -0.000051831 0.000109540 6 6 -0.000096071 -0.000084474 -0.000015609 7 1 0.000019869 -0.000002193 -0.000015263 8 1 0.000010523 0.000008208 -0.000002606 9 1 -0.000031980 -0.000010423 0.000014052 10 1 -0.000005058 -0.000012835 -0.000005396 11 8 0.000795167 0.000120087 -0.000315429 12 16 0.000874302 0.000053017 -0.000645909 13 8 -0.000123996 -0.000409128 -0.000134516 14 6 -0.000433842 0.000088828 0.000312267 15 1 -0.000045176 0.000002319 0.000031291 16 1 -0.000041029 0.000012762 0.000032624 17 6 -0.000224001 0.000150073 0.000298734 18 1 -0.000028990 0.000015580 0.000031591 19 1 -0.000012515 0.000015604 0.000026850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874302 RMS 0.000225496 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010250037 at pt 95 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.26918 # 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 -2.738910 -1.175794 -0.517384 2 6 0 -1.621293 -1.547378 0.136468 3 6 0 -0.737259 -0.569481 0.793897 4 6 0 -1.110571 0.865076 0.679619 5 6 0 -2.350905 1.183175 -0.047658 6 6 0 -3.116296 0.229161 -0.611673 7 1 0 -3.395977 -1.902178 -0.994006 8 1 0 -1.330279 -2.594553 0.217179 9 1 0 -2.617017 2.238949 -0.111175 10 1 0 -4.031481 0.466827 -1.150762 11 8 0 1.794852 1.221995 -0.816638 12 16 0 2.178046 -0.134645 -0.784946 13 8 0 3.228681 -0.870890 -0.199548 14 6 0 -0.360687 1.854731 1.193832 15 1 0 -0.613742 2.901413 1.100432 16 1 0 0.567559 1.695576 1.724076 17 6 0 0.356652 -0.986587 1.455335 18 1 0 1.021742 -0.329870 1.997097 19 1 0 0.639164 -2.025569 1.544217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872186 2.525031 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439435 2.876329 2.468756 1.346877 7 H 1.089284 2.133860 3.470080 3.960025 3.392219 8 H 2.129953 1.089853 2.187508 3.497307 3.922122 9 H 3.440978 3.922890 3.498560 2.186838 1.090647 10 H 2.184059 3.394553 3.963273 3.469959 2.134088 11 O 5.137504 4.499765 3.494968 3.287500 4.216650 12 S 5.033094 4.156896 3.343775 3.736226 4.774058 13 O 5.983822 4.908440 4.099569 4.755588 5.947607 14 C 4.215244 3.779086 2.485671 1.343934 2.439928 15 H 4.874144 4.662201 3.486592 2.137894 2.699664 16 H 4.919516 4.222359 2.774575 2.144001 3.452394 17 C 3.675585 2.442573 1.344664 2.486591 3.781232 18 H 4.602250 3.453968 2.144572 2.776761 4.224342 19 H 4.047678 2.705566 2.139560 3.487826 4.665899 6 7 8 9 10 6 C 0.000000 7 H 2.183348 0.000000 8 H 3.442414 2.492681 0.000000 9 H 2.130499 4.305242 5.012609 0.000000 10 H 1.088424 2.457768 4.305787 2.494367 0.000000 11 O 5.014689 6.061074 5.039967 4.582190 5.884563 12 S 5.309654 5.851291 4.400425 5.392638 6.249305 13 O 6.452805 6.751356 4.891707 6.622016 7.443403 14 C 3.673650 5.302263 4.657262 2.634709 4.571447 15 H 4.041659 5.933126 5.612415 2.433097 4.761935 16 H 4.601834 6.003450 4.927243 3.715497 5.561087 17 C 4.220419 4.573817 2.639000 4.658406 5.306588 18 H 4.923571 5.561932 3.718723 4.927901 6.006564 19 H 4.882126 4.768665 2.442024 5.615082 5.940529 11 12 13 14 15 11 O 0.000000 12 S 1.410076 0.000000 13 O 2.610906 1.410171 0.000000 14 C 3.014747 3.783959 4.717423 0.000000 15 H 3.506698 4.535016 5.539353 1.080880 0.000000 16 H 2.861077 3.498366 4.167571 1.080800 1.799568 17 C 3.479672 3.010338 3.316711 2.942117 4.022955 18 H 3.305010 3.019091 3.160464 2.707181 3.730952 19 H 4.178029 3.371757 3.328603 4.022338 5.103123 16 17 18 19 16 H 0.000000 17 C 2.703831 0.000000 18 H 2.093622 1.080337 0.000000 19 H 3.726177 1.080368 1.796347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882170 0.5979577 0.5382376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9447664203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121832074022E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043350 -0.000048422 -0.000081743 2 6 0.000013642 0.000027629 0.000011226 3 6 -0.000156930 0.000066328 0.000156732 4 6 -0.000263701 0.000046591 0.000180763 5 6 -0.000247581 -0.000050285 0.000098453 6 6 -0.000087619 -0.000079371 -0.000014972 7 1 0.000018656 -0.000001816 -0.000013623 8 1 0.000009642 0.000007780 -0.000001934 9 1 -0.000029416 -0.000009968 0.000012505 10 1 -0.000004382 -0.000012008 -0.000005058 11 8 0.000749264 0.000114533 -0.000280164 12 16 0.000823214 0.000055078 -0.000611070 13 8 -0.000134356 -0.000376018 -0.000131703 14 6 -0.000401198 0.000080188 0.000284607 15 1 -0.000041538 0.000002033 0.000028044 16 1 -0.000038239 0.000011650 0.000029709 17 6 -0.000212858 0.000137659 0.000282666 18 1 -0.000027913 0.000013998 0.000030144 19 1 -0.000012037 0.000014421 0.000025417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823214 RMS 0.000211263 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011205893 at pt 95 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.53842 # 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 -2.737626 -1.177413 -0.519909 2 6 0 -1.620959 -1.546744 0.136787 3 6 0 -0.741987 -0.567361 0.798846 4 6 0 -1.118685 0.866414 0.685107 5 6 0 -2.358356 1.181915 -0.044547 6 6 0 -3.119245 0.226557 -0.612336 7 1 0 -3.390824 -1.904858 -1.000178 8 1 0 -1.326853 -2.593150 0.216357 9 1 0 -2.627784 2.236926 -0.106545 10 1 0 -4.033888 0.462337 -1.153190 11 8 0 1.812070 1.225070 -0.823019 12 16 0 2.187008 -0.133592 -0.792428 13 8 0 3.226783 -0.880656 -0.201894 14 6 0 -0.372884 1.857349 1.202634 15 1 0 -0.628830 2.903422 1.110689 16 1 0 0.554478 1.699820 1.734897 17 6 0 0.350061 -0.982450 1.464405 18 1 0 1.012535 -0.324186 2.007467 19 1 0 0.634875 -2.020770 1.553499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468573 1.473127 0.000000 4 C 2.872327 2.525126 1.486791 0.000000 5 C 2.436441 2.832351 2.526643 1.472657 0.000000 6 C 1.457843 2.439394 2.876299 2.468809 1.346865 7 H 1.089267 2.133860 3.470119 3.960145 3.392254 8 H 2.129948 1.089860 2.187506 3.497376 3.922140 9 H 3.441024 3.922890 3.498569 2.186869 1.090634 10 H 2.184060 3.394506 3.963248 3.470018 2.134078 11 O 5.153982 4.515513 3.516597 3.315479 4.242680 12 S 5.041414 4.166659 3.361446 3.756425 4.790639 13 O 5.980249 4.904995 4.104969 4.766772 5.955899 14 C 4.215323 3.779096 2.485659 1.343877 2.440036 15 H 4.874329 4.662272 3.486601 2.137868 2.699892 16 H 4.919408 4.222162 2.774369 2.143852 3.452427 17 C 3.675503 2.442522 1.344558 2.486527 3.781128 18 H 4.602102 3.453894 2.144352 2.776376 4.223980 19 H 4.047720 2.705653 2.139544 3.487823 4.665873 6 7 8 9 10 6 C 0.000000 7 H 2.183370 0.000000 8 H 3.442404 2.492725 0.000000 9 H 2.130480 4.305251 5.012616 0.000000 10 H 1.088433 2.457754 4.305775 2.494346 0.000000 11 O 5.035800 6.074367 5.050934 4.609717 5.904744 12 S 5.321509 5.856002 4.406166 5.410362 6.259779 13 O 6.454956 6.743810 4.882947 6.633579 7.444860 14 C 3.673704 5.302315 4.657224 2.634883 4.571534 15 H 4.041855 5.933289 5.612430 2.433453 4.762191 16 H 4.601766 6.003311 4.926962 3.715668 5.561072 17 C 4.220264 4.573754 2.638942 4.658307 5.306432 18 H 4.923240 5.561837 3.718738 4.927501 6.006227 19 H 4.882083 4.768748 2.442119 5.615039 5.940483 11 12 13 14 15 11 O 0.000000 12 S 1.409778 0.000000 13 O 2.611760 1.409953 0.000000 14 C 3.045828 3.807514 4.735712 0.000000 15 H 3.537525 4.557878 5.559485 1.080848 0.000000 16 H 2.889612 3.523340 4.189418 1.080796 1.799587 17 C 3.498988 3.031210 3.326026 2.942045 4.022853 18 H 3.324319 3.042224 3.177079 2.706702 3.730381 19 H 4.191551 3.387320 3.331555 4.022250 5.103009 16 17 18 19 16 H 0.000000 17 C 2.703613 0.000000 18 H 2.093014 1.080325 0.000000 19 H 3.725877 1.080355 1.796417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794565 0.5948360 0.5361503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6197737193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122833735336E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040517 -0.000045751 -0.000073454 2 6 0.000011358 0.000024978 0.000014269 3 6 -0.000147808 0.000058972 0.000149628 4 6 -0.000244652 0.000041377 0.000166810 5 6 -0.000228243 -0.000048837 0.000088362 6 6 -0.000079585 -0.000074510 -0.000014602 7 1 0.000017562 -0.000001457 -0.000012173 8 1 0.000008779 0.000007327 -0.000001291 9 1 -0.000027025 -0.000009526 0.000011123 10 1 -0.000003732 -0.000011215 -0.000004767 11 8 0.000705748 0.000109527 -0.000247128 12 16 0.000777130 0.000057900 -0.000579466 13 8 -0.000144097 -0.000344695 -0.000129954 14 6 -0.000369736 0.000072204 0.000258084 15 1 -0.000038043 0.000001818 0.000024968 16 1 -0.000035475 0.000010612 0.000026891 17 6 -0.000203911 0.000125560 0.000269471 18 1 -0.000027016 0.000012479 0.000028902 19 1 -0.000011770 0.000013237 0.000024327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777130 RMS 0.000198204 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012295326 at pt 143 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.80767 # 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 -2.736353 -1.179050 -0.522349 2 6 0 -1.620678 -1.546157 0.137231 3 6 0 -0.746776 -0.565323 0.803902 4 6 0 -1.126731 0.867672 0.690520 5 6 0 -2.365694 1.180609 -0.041547 6 6 0 -3.122125 0.223930 -0.613031 7 1 0 -3.385699 -1.907532 -1.006215 8 1 0 -1.323533 -2.591793 0.215733 9 1 0 -2.638369 2.234855 -0.102124 10 1 0 -4.036198 0.457844 -1.155674 11 8 0 1.829394 1.228272 -0.829028 12 16 0 2.196012 -0.132406 -0.800068 13 8 0 3.224567 -0.890395 -0.204324 14 6 0 -0.384879 1.859879 1.211146 15 1 0 -0.643587 2.905348 1.120434 16 1 0 0.541575 1.703967 1.745451 17 6 0 0.343301 -0.978441 1.473704 18 1 0 1.003069 -0.318680 2.018223 19 1 0 0.630362 -2.016108 1.563048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468606 1.473157 0.000000 4 C 2.872456 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468855 1.346854 7 H 1.089249 2.133860 3.470153 3.960253 3.392286 8 H 2.129945 1.089868 2.187503 3.497435 3.922156 9 H 3.441066 3.922886 3.498572 2.186898 1.090622 10 H 2.184060 3.394460 3.963219 3.470071 2.134070 11 O 5.170618 4.531458 3.538375 3.343312 4.268625 12 S 5.049833 4.176643 3.379370 3.776590 4.807132 13 O 5.976372 4.901335 4.110201 4.777588 5.963771 14 C 4.215391 3.779097 2.485644 1.343827 2.440138 15 H 4.874496 4.662327 3.486603 2.137844 2.700107 16 H 4.919300 4.221969 2.774174 2.143715 3.452460 17 C 3.675424 2.442474 1.344459 2.486465 3.781023 18 H 4.601958 3.453822 2.144147 2.776018 4.223634 19 H 4.047754 2.705733 2.139529 3.487817 4.665841 6 7 8 9 10 6 C 0.000000 7 H 2.183390 0.000000 8 H 3.442394 2.492769 0.000000 9 H 2.130462 4.305259 5.012620 0.000000 10 H 1.088442 2.457741 4.305763 2.494326 0.000000 11 O 5.056965 6.087845 5.062150 4.637079 5.924983 12 S 5.333342 5.860807 4.412214 5.427918 6.270191 13 O 6.456722 6.735964 4.874055 6.644671 7.445906 14 C 3.673754 5.302358 4.657178 2.635052 4.571616 15 H 4.042036 5.933433 5.612430 2.433796 4.762432 16 H 4.601701 6.003172 4.926684 3.715834 5.561058 17 C 4.220111 4.573691 2.638888 4.658204 5.306275 18 H 4.922921 5.561741 3.718749 4.927117 6.005899 19 H 4.882033 4.768820 2.442208 5.614987 5.940427 11 12 13 14 15 11 O 0.000000 12 S 1.409500 0.000000 13 O 2.612568 1.409746 0.000000 14 C 3.076401 3.830820 4.753490 0.000000 15 H 3.567720 4.580349 5.579002 1.080816 0.000000 16 H 2.917655 3.548112 4.210794 1.080791 1.799603 17 C 3.518612 3.052598 3.335450 2.941980 4.022756 18 H 3.344056 3.066036 3.193998 2.706269 3.729860 19 H 4.205438 3.403515 3.334776 4.022167 5.102899 16 17 18 19 16 H 0.000000 17 C 2.703419 0.000000 18 H 2.092482 1.080315 0.000000 19 H 3.725602 1.080342 1.796484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707442 0.5917482 0.5340750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2983278389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123770182115E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037939 -0.000043354 -0.000066104 2 6 0.000008948 0.000022308 0.000017206 3 6 -0.000139596 0.000051701 0.000143646 4 6 -0.000226844 0.000036240 0.000153673 5 6 -0.000210240 -0.000047478 0.000079213 6 6 -0.000072058 -0.000069943 -0.000014378 7 1 0.000016576 -0.000001120 -0.000010892 8 1 0.000007944 0.000006856 -0.000000683 9 1 -0.000024805 -0.000009094 0.000009884 10 1 -0.000003121 -0.000010463 -0.000004513 11 8 0.000664780 0.000105025 -0.000216337 12 16 0.000735621 0.000061287 -0.000550566 13 8 -0.000153259 -0.000315138 -0.000129198 14 6 -0.000339531 0.000064891 0.000232735 15 1 -0.000034705 0.000001667 0.000022062 16 1 -0.000032752 0.000009651 0.000024184 17 6 -0.000196921 0.000113880 0.000258711 18 1 -0.000026296 0.000011026 0.000027843 19 1 -0.000011680 0.000012058 0.000023515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735621 RMS 0.000186269 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013520544 at pt 143 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.07691 # 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 -2.735091 -1.180705 -0.524706 2 6 0 -1.620465 -1.545629 0.137811 3 6 0 -0.751639 -0.563386 0.809085 4 6 0 -1.134690 0.868842 0.695847 5 6 0 -2.372902 1.179255 -0.038661 6 6 0 -3.124927 0.221284 -0.613762 7 1 0 -3.380603 -1.910196 -1.012131 8 1 0 -1.320343 -2.590496 0.215320 9 1 0 -2.648750 2.232738 -0.097910 10 1 0 -4.038401 0.453358 -1.158216 11 8 0 1.846803 1.231611 -0.834640 12 16 0 2.205063 -0.131067 -0.807876 13 8 0 3.222018 -0.900098 -0.206857 14 6 0 -0.396623 1.862313 1.219317 15 1 0 -0.657942 2.907187 1.129603 16 1 0 0.528916 1.708003 1.755658 17 6 0 0.336329 -0.974589 1.483294 18 1 0 0.993303 -0.313383 2.029422 19 1 0 0.625556 -2.011614 1.572952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468636 1.473183 0.000000 4 C 2.872574 2.525282 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457901 2.439313 2.876230 2.468897 1.346845 7 H 1.089231 2.133860 3.470184 3.960349 3.392317 8 H 2.129944 1.089875 2.187499 3.497483 3.922169 9 H 3.441105 3.922880 3.498568 2.186925 1.090610 10 H 2.184059 3.394415 3.963187 3.470118 2.134062 11 O 5.187397 4.547601 3.560301 3.370949 4.294443 12 S 5.058365 4.186882 3.397580 3.796703 4.823526 13 O 5.972179 4.897464 4.115272 4.787999 5.971192 14 C 4.215449 3.779089 2.485627 1.343781 2.440236 15 H 4.874644 4.662367 3.486601 2.137822 2.700311 16 H 4.919191 4.221775 2.773992 2.143590 3.452492 17 C 3.675347 2.442428 1.344366 2.486405 3.780916 18 H 4.601819 3.453752 2.143955 2.775686 4.223301 19 H 4.047780 2.705805 2.139514 3.487808 4.665800 6 7 8 9 10 6 C 0.000000 7 H 2.183409 0.000000 8 H 3.442384 2.492813 0.000000 9 H 2.130445 4.305266 5.012620 0.000000 10 H 1.088450 2.457728 4.305751 2.494309 0.000000 11 O 5.078154 6.101494 5.073631 4.664228 5.945251 12 S 5.345150 5.865721 4.418621 5.445285 6.280537 13 O 6.458079 6.727806 4.865051 6.655257 7.446517 14 C 3.673799 5.302388 4.657121 2.635218 4.571692 15 H 4.042204 5.933556 5.612415 2.434130 4.762657 16 H 4.601636 6.003029 4.926407 3.715996 5.561042 17 C 4.219959 4.573630 2.638840 4.658095 5.306117 18 H 4.922612 5.561645 3.718758 4.926746 6.005579 19 H 4.881974 4.768883 2.442291 5.614925 5.940358 11 12 13 14 15 11 O 0.000000 12 S 1.409240 0.000000 13 O 2.613333 1.409550 0.000000 14 C 3.106362 3.853809 4.770687 0.000000 15 H 3.597159 4.602348 5.597824 1.080785 0.000000 16 H 2.945066 3.572583 4.231602 1.080785 1.799616 17 C 3.538597 3.074599 3.345050 2.941924 4.022667 18 H 3.364271 3.090608 3.211285 2.705886 3.729390 19 H 4.219769 3.420474 3.338384 4.022091 5.102796 16 17 18 19 16 H 0.000000 17 C 2.703251 0.000000 18 H 2.092033 1.080306 0.000000 19 H 3.725355 1.080329 1.796549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620702 0.5886957 0.5320135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9804544884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000479 0.000096 0.000390 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124646909031E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035582 -0.000041238 -0.000059561 2 6 0.000006495 0.000019647 0.000019954 3 6 -0.000132132 0.000044589 0.000138638 4 6 -0.000210238 0.000031233 0.000141316 5 6 -0.000193552 -0.000046202 0.000070947 6 6 -0.000065098 -0.000065698 -0.000014224 7 1 0.000015684 -0.000000810 -0.000009753 8 1 0.000007149 0.000006375 -0.000000123 9 1 -0.000022752 -0.000008674 0.000008781 10 1 -0.000002565 -0.000009756 -0.000004278 11 8 0.000626501 0.000100955 -0.000187838 12 16 0.000698252 0.000065063 -0.000523900 13 8 -0.000161876 -0.000287327 -0.000129337 14 6 -0.000310692 0.000058235 0.000208621 15 1 -0.000031528 0.000001575 0.000019321 16 1 -0.000030100 0.000008769 0.000021624 17 6 -0.000191652 0.000102719 0.000249946 18 1 -0.000025737 0.000009644 0.000026932 19 1 -0.000011741 0.000010898 0.000022933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698252 RMS 0.000175408 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014886783 at pt 143 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.34615 # 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 -2.733843 -1.182382 -0.526984 2 6 0 -1.620329 -1.545170 0.138533 3 6 0 -0.756585 -0.561565 0.814409 4 6 0 -1.142541 0.869914 0.701073 5 6 0 -2.379967 1.177851 -0.035890 6 6 0 -3.127644 0.218621 -0.614529 7 1 0 -3.375536 -1.912848 -1.017937 8 1 0 -1.317301 -2.589272 0.215128 9 1 0 -2.658907 2.230576 -0.093901 10 1 0 -4.040491 0.448886 -1.160815 11 8 0 1.864278 1.235098 -0.839828 12 16 0 2.214167 -0.129554 -0.815854 13 8 0 3.219127 -0.909750 -0.209510 14 6 0 -0.408064 1.864642 1.227094 15 1 0 -0.671824 2.908934 1.138131 16 1 0 0.516568 1.711913 1.765440 17 6 0 0.329105 -0.970920 1.493225 18 1 0 0.983197 -0.308327 2.041114 19 1 0 0.620391 -2.007322 1.583288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872679 2.525344 1.486923 0.000000 5 C 2.436618 2.832369 2.526647 1.472807 0.000000 6 C 1.457928 2.439274 2.876191 2.468932 1.346837 7 H 1.089213 2.133861 3.470211 3.960433 3.392345 8 H 2.129944 1.089882 2.187495 3.497521 3.922179 9 H 3.441142 3.922872 3.498558 2.186950 1.090597 10 H 2.184058 3.394370 3.963150 3.470159 2.134054 11 O 5.204305 4.563942 3.582376 3.398337 4.320093 12 S 5.067020 4.197402 3.416102 3.816738 4.839805 13 O 5.967660 4.893386 4.120185 4.797970 5.978133 14 C 4.215495 3.779070 2.485610 1.343740 2.440330 15 H 4.874772 4.662392 3.486595 2.137802 2.700504 16 H 4.919077 4.221580 2.773821 2.143474 3.452524 17 C 3.675271 2.442386 1.344279 2.486347 3.780805 18 H 4.601683 3.453685 2.143776 2.775378 4.222977 19 H 4.047797 2.705870 2.139498 3.487796 4.665749 6 7 8 9 10 6 C 0.000000 7 H 2.183426 0.000000 8 H 3.442374 2.492856 0.000000 9 H 2.130430 4.305272 5.012618 0.000000 10 H 1.088458 2.457716 4.305739 2.494293 0.000000 11 O 5.099340 6.115304 5.085389 4.691117 5.965522 12 S 5.356930 5.870755 4.425427 5.462442 6.290813 13 O 6.459006 6.719326 4.855954 6.665305 7.446672 14 C 3.673837 5.302404 4.657052 2.635380 4.571761 15 H 4.042357 5.933656 5.612384 2.434454 4.762867 16 H 4.601570 6.002879 4.926128 3.716153 5.561024 17 C 4.219805 4.573569 2.638797 4.657979 5.305954 18 H 4.922309 5.561550 3.718767 4.926381 6.005261 19 H 4.881904 4.768934 2.442372 5.614850 5.940276 11 12 13 14 15 11 O 0.000000 12 S 1.408997 0.000000 13 O 2.614056 1.409363 0.000000 14 C 3.135606 3.876408 4.787232 0.000000 15 H 3.625722 4.623787 5.615869 1.080755 0.000000 16 H 2.971715 3.596654 4.251749 1.080780 1.799626 17 C 3.558990 3.097289 3.354888 2.941880 4.022589 18 H 3.385009 3.116009 3.228994 2.705554 3.728973 19 H 4.234623 3.438316 3.342486 4.022026 5.102701 16 17 18 19 16 H 0.000000 17 C 2.703116 0.000000 18 H 2.091675 1.080300 0.000000 19 H 3.725140 1.080318 1.796613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534287 0.5856803 0.5299682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6662361896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125469258258E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033425 -0.000039379 -0.000053719 2 6 0.000004070 0.000017032 0.000022495 3 6 -0.000125292 0.000037691 0.000134450 4 6 -0.000194806 0.000026393 0.000129753 5 6 -0.000178132 -0.000044999 0.000063481 6 6 -0.000058747 -0.000061800 -0.000014062 7 1 0.000014877 -0.000000528 -0.000008742 8 1 0.000006405 0.000005897 0.000000382 9 1 -0.000020858 -0.000008262 0.000007798 10 1 -0.000002067 -0.000009098 -0.000004058 11 8 0.000591033 0.000097262 -0.000161680 12 16 0.000664485 0.000069045 -0.000498999 13 8 -0.000169925 -0.000261250 -0.000130276 14 6 -0.000283324 0.000052216 0.000185812 15 1 -0.000028528 0.000001523 0.000016754 16 1 -0.000027537 0.000007965 0.000019222 17 6 -0.000187840 0.000092174 0.000242723 18 1 -0.000025321 0.000008340 0.000026138 19 1 -0.000011917 0.000009777 0.000022527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664485 RMS 0.000165557 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016391132 at pt 143 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.61538 # 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 -2.732610 -1.184082 -0.529185 2 6 0 -1.620281 -1.544790 0.139402 3 6 0 -0.761622 -0.559876 0.819884 4 6 0 -1.150263 0.870881 0.706184 5 6 0 -2.386873 1.176398 -0.033236 6 6 0 -3.130271 0.215942 -0.615330 7 1 0 -3.370504 -1.915486 -1.023640 8 1 0 -1.314423 -2.588136 0.215160 9 1 0 -2.668819 2.228370 -0.090097 10 1 0 -4.042464 0.444436 -1.163461 11 8 0 1.881798 1.238740 -0.844575 12 16 0 2.223320 -0.127851 -0.823998 13 8 0 3.215882 -0.919340 -0.212305 14 6 0 -0.419150 1.866856 1.234431 15 1 0 -0.685168 2.910587 1.145956 16 1 0 0.504592 1.715685 1.774725 17 6 0 0.321596 -0.967461 1.503538 18 1 0 0.972719 -0.303537 2.053338 19 1 0 0.614813 -2.003262 1.594120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473229 0.000000 4 C 2.872774 2.525395 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876148 2.468962 1.346829 7 H 1.089195 2.133862 3.470234 3.960505 3.392370 8 H 2.129946 1.089889 2.187491 3.497549 3.922188 9 H 3.441177 3.922861 3.498540 2.186973 1.090584 10 H 2.184055 3.394326 3.963108 3.470195 2.134048 11 O 5.221332 4.580481 3.604596 3.425429 4.345539 12 S 5.075804 4.208221 3.434948 3.836662 4.855949 13 O 5.962807 4.889106 4.124944 4.807466 5.984567 14 C 4.215526 3.779038 2.485592 1.343703 2.440419 15 H 4.874878 4.662400 3.486587 2.137783 2.700687 16 H 4.918956 4.221381 2.773661 2.143367 3.452554 17 C 3.675196 2.442347 1.344199 2.486291 3.780689 18 H 4.601549 3.453622 2.143609 2.775092 4.222660 19 H 4.047805 2.705928 2.139481 3.487781 4.665688 6 7 8 9 10 6 C 0.000000 7 H 2.183441 0.000000 8 H 3.442364 2.492900 0.000000 9 H 2.130416 4.305277 5.012614 0.000000 10 H 1.088464 2.457705 4.305728 2.494280 0.000000 11 O 5.120498 6.129265 5.097435 4.717703 5.985774 12 S 5.368675 5.875914 4.432660 5.479362 6.301016 13 O 6.459485 6.710518 4.846779 6.674783 7.446353 14 C 3.673868 5.302404 4.656971 2.635540 4.571823 15 H 4.042495 5.933731 5.612334 2.434773 4.763061 16 H 4.601502 6.002718 4.925843 3.716308 5.561001 17 C 4.219648 4.573509 2.638762 4.657853 5.305786 18 H 4.922009 5.561453 3.718778 4.926019 6.004942 19 H 4.881823 4.768976 2.442450 5.614761 5.940178 11 12 13 14 15 11 O 0.000000 12 S 1.408769 0.000000 13 O 2.614738 1.409186 0.000000 14 C 3.164041 3.898542 4.803061 0.000000 15 H 3.653300 4.644580 5.633064 1.080725 0.000000 16 H 2.997483 3.620222 4.271152 1.080774 1.799632 17 C 3.579831 3.120725 3.365015 2.941850 4.022524 18 H 3.406309 3.142281 3.247173 2.705276 3.728610 19 H 4.250066 3.457131 3.347180 4.021974 5.102619 16 17 18 19 16 H 0.000000 17 C 2.703017 0.000000 18 H 2.091417 1.080295 0.000000 19 H 3.724960 1.080307 1.796675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448180 0.5827045 0.5279413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3558108353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126242346915E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031454 -0.000037766 -0.000048488 2 6 0.000001749 0.000014496 0.000024803 3 6 -0.000118941 0.000031077 0.000130937 4 6 -0.000180477 0.000021780 0.000118952 5 6 -0.000163961 -0.000043856 0.000056791 6 6 -0.000053001 -0.000058264 -0.000013881 7 1 0.000014141 -0.000000278 -0.000007842 8 1 0.000005712 0.000005426 0.000000836 9 1 -0.000019125 -0.000007862 0.000006927 10 1 -0.000001634 -0.000008493 -0.000003845 11 8 0.000558428 0.000093763 -0.000137893 12 16 0.000633814 0.000073132 -0.000475382 13 8 -0.000177436 -0.000236856 -0.000131915 14 6 -0.000257534 0.000046795 0.000164394 15 1 -0.000025708 0.000001501 0.000014361 16 1 -0.000025090 0.000007232 0.000016988 17 6 -0.000185178 0.000082348 0.000236615 18 1 -0.000025027 0.000007114 0.000025400 19 1 -0.000012186 0.000008709 0.000022241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633814 RMS 0.000156639 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018037870 at pt 191 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.88462 # 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 -2.731396 -1.185807 -0.531308 2 6 0 -1.620326 -1.544497 0.140420 3 6 0 -0.766753 -0.558331 0.825515 4 6 0 -1.157836 0.871736 0.711164 5 6 0 -2.393608 1.174892 -0.030701 6 6 0 -3.132803 0.213250 -0.616163 7 1 0 -3.365511 -1.918108 -1.029244 8 1 0 -1.311723 -2.587096 0.215419 9 1 0 -2.678471 2.226122 -0.086494 10 1 0 -4.044321 0.440014 -1.166146 11 8 0 1.899350 1.242542 -0.848870 12 16 0 2.232516 -0.125945 -0.832294 13 8 0 3.212276 -0.928856 -0.215258 14 6 0 -0.429839 1.868952 1.241284 15 1 0 -0.697913 2.912145 1.153029 16 1 0 0.493046 1.719308 1.783455 17 6 0 0.313776 -0.964231 1.514258 18 1 0 0.961847 -0.299037 2.066117 19 1 0 0.608778 -1.999457 1.605493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468707 1.473250 0.000000 4 C 2.872858 2.525436 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468987 1.346822 7 H 1.089177 2.133863 3.470254 3.960566 3.392394 8 H 2.129949 1.089896 2.187486 3.497565 3.922194 9 H 3.441210 3.922847 3.498515 2.186996 1.090570 10 H 2.184052 3.394282 3.963061 3.470226 2.134041 11 O 5.238467 4.597217 3.626957 3.452186 4.370752 12 S 5.084715 4.219343 3.454114 3.856438 4.871936 13 O 5.957613 4.884625 4.129549 4.816458 5.990472 14 C 4.215543 3.778994 2.485574 1.343669 2.440503 15 H 4.874962 4.662391 3.486576 2.137766 2.700861 16 H 4.918826 4.221176 2.773515 2.143268 3.452582 17 C 3.675121 2.442313 1.344123 2.486238 3.780566 18 H 4.601415 3.453563 2.143452 2.774827 4.222345 19 H 4.047803 2.705981 2.139462 3.487764 4.665614 6 7 8 9 10 6 C 0.000000 7 H 2.183455 0.000000 8 H 3.442354 2.492945 0.000000 9 H 2.130404 4.305282 5.012606 0.000000 10 H 1.088470 2.457695 4.305718 2.494269 0.000000 11 O 5.141611 6.143371 5.109778 4.743953 6.005992 12 S 5.380373 5.881203 4.440338 5.496020 6.311137 13 O 6.459502 6.701379 4.837542 6.683664 7.445548 14 C 3.673891 5.302386 4.656875 2.635699 4.571877 15 H 4.042619 5.933780 5.612266 2.435088 4.763240 16 H 4.601430 6.002544 4.925550 3.716462 5.560974 17 C 4.219487 4.573449 2.638735 4.657715 5.305609 18 H 4.921710 5.561356 3.718793 4.925655 6.004618 19 H 4.881727 4.769007 2.442529 5.614655 5.940061 11 12 13 14 15 11 O 0.000000 12 S 1.408556 0.000000 13 O 2.615379 1.409017 0.000000 14 C 3.191592 3.920137 4.818116 0.000000 15 H 3.679803 4.664645 5.649343 1.080697 0.000000 16 H 3.022273 3.643193 4.289736 1.080768 1.799634 17 C 3.601149 3.144932 3.375468 2.941837 4.022474 18 H 3.428196 3.169440 3.265850 2.705053 3.728300 19 H 4.266150 3.476979 3.352540 4.021935 5.102549 16 17 18 19 16 H 0.000000 17 C 2.702959 0.000000 18 H 2.091265 1.080290 0.000000 19 H 3.724819 1.080297 1.796737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362414 0.5797712 0.5259353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0493744975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126970956802E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029653 -0.000036379 -0.000043768 2 6 -0.000000424 0.000012068 0.000026858 3 6 -0.000112944 0.000024830 0.000127936 4 6 -0.000167190 0.000017448 0.000108922 5 6 -0.000150979 -0.000042764 0.000050802 6 6 -0.000047848 -0.000055096 -0.000013646 7 1 0.000013469 -0.000000063 -0.000007034 8 1 0.000005078 0.000004968 0.000001238 9 1 -0.000017542 -0.000007474 0.000006156 10 1 -0.000001260 -0.000007941 -0.000003643 11 8 0.000528665 0.000090379 -0.000116455 12 16 0.000605615 0.000077149 -0.000452601 13 8 -0.000184355 -0.000214110 -0.000134119 14 6 -0.000233413 0.000041919 0.000144412 15 1 -0.000023077 0.000001486 0.000012148 16 1 -0.000022773 0.000006569 0.000014925 17 6 -0.000183344 0.000073318 0.000231164 18 1 -0.000024821 0.000005975 0.000024686 19 1 -0.000012510 0.000007717 0.000022021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605615 RMS 0.000148553 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019809571 at pt 191 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.15384 # 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 -2.730203 -1.187559 -0.533351 2 6 0 -1.620468 -1.544299 0.141586 3 6 0 -0.771978 -0.556938 0.831300 4 6 0 -1.165243 0.872477 0.716000 5 6 0 -2.400164 1.173336 -0.028285 6 6 0 -3.135240 0.210545 -0.617022 7 1 0 -3.360561 -1.920715 -1.034748 8 1 0 -1.309206 -2.586163 0.215904 9 1 0 -2.687850 2.223835 -0.083089 10 1 0 -4.046063 0.435621 -1.168856 11 8 0 1.916925 1.246509 -0.852712 12 16 0 2.241744 -0.123828 -0.840720 13 8 0 3.208305 -0.938285 -0.218389 14 6 0 -0.440092 1.870924 1.247623 15 1 0 -0.710013 2.913608 1.159312 16 1 0 0.481975 1.722776 1.791580 17 6 0 0.305635 -0.961243 1.525393 18 1 0 0.950571 -0.294838 2.079453 19 1 0 0.602259 -1.995925 1.617428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468724 1.473269 0.000000 4 C 2.872930 2.525467 1.487003 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876052 2.469006 1.346816 7 H 1.089159 2.133864 3.470271 3.960614 3.392415 8 H 2.129955 1.089902 2.187482 3.497572 3.922199 9 H 3.441241 3.922832 3.498481 2.187017 1.090557 10 H 2.184049 3.394239 3.963008 3.470252 2.134036 11 O 5.255709 4.614150 3.649455 3.478580 4.395713 12 S 5.093747 4.230761 3.473580 3.876023 4.887739 13 O 5.952076 4.879946 4.133996 4.824921 5.995833 14 C 4.215542 3.778935 2.485556 1.343638 2.440584 15 H 4.875023 4.662363 3.486564 2.137751 2.701027 16 H 4.918683 4.220962 2.773380 2.143177 3.452610 17 C 3.675046 2.442283 1.344053 2.486187 3.780435 18 H 4.601282 3.453508 2.143306 2.774581 4.222028 19 H 4.047791 2.706028 2.139441 3.487745 4.665526 6 7 8 9 10 6 C 0.000000 7 H 2.183468 0.000000 8 H 3.442346 2.492992 0.000000 9 H 2.130394 4.305286 5.012597 0.000000 10 H 1.088475 2.457686 4.305709 2.494262 0.000000 11 O 5.162668 6.157621 5.122424 4.769846 6.026169 12 S 5.392013 5.886618 4.448459 5.512387 6.321168 13 O 6.459047 6.691906 4.828251 6.691931 7.444250 14 C 3.673906 5.302347 4.656761 2.635859 4.571924 15 H 4.042727 5.933800 5.612177 2.435403 4.763404 16 H 4.601353 6.002353 4.925245 3.716615 5.560942 17 C 4.219319 4.573390 2.638719 4.657562 5.305420 18 H 4.921407 5.561257 3.718814 4.925282 6.004285 19 H 4.881616 4.769029 2.442611 5.614530 5.939924 11 12 13 14 15 11 O 0.000000 12 S 1.408359 0.000000 13 O 2.615981 1.408857 0.000000 14 C 3.218203 3.941124 4.832355 0.000000 15 H 3.705167 4.683910 5.664658 1.080669 0.000000 16 H 3.046013 3.665479 4.307447 1.080761 1.799632 17 C 3.622956 3.169901 3.386265 2.941843 4.022440 18 H 3.450679 3.197464 3.285036 2.704887 3.728046 19 H 4.282910 3.497878 3.358616 4.021912 5.102494 16 17 18 19 16 H 0.000000 17 C 2.702945 0.000000 18 H 2.091225 1.080287 0.000000 19 H 3.724720 1.080288 1.796799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6277070 0.5768836 0.5239525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7471645434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127659407134E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028007 -0.000035200 -0.000039472 2 6 -0.000002393 0.000009771 0.000028661 3 6 -0.000107179 0.000019020 0.000125261 4 6 -0.000154866 0.000013451 0.000099641 5 6 -0.000139112 -0.000041718 0.000045451 6 6 -0.000043263 -0.000052271 -0.000013342 7 1 0.000012850 0.000000117 -0.000006306 8 1 0.000004503 0.000004531 0.000001588 9 1 -0.000016101 -0.000007102 0.000005474 10 1 -0.000000948 -0.000007443 -0.000003444 11 8 0.000501652 0.000086997 -0.000097298 12 16 0.000579241 0.000080953 -0.000430186 13 8 -0.000190627 -0.000192967 -0.000136761 14 6 -0.000211024 0.000037534 0.000125885 15 1 -0.000020644 0.000001458 0.000010118 16 1 -0.000020600 0.000005970 0.000013029 17 6 -0.000181977 0.000065151 0.000225934 18 1 -0.000024665 0.000004929 0.000023953 19 1 -0.000012853 0.000006819 0.000021814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579241 RMS 0.000141178 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021690715 at pt 191 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.42307 # 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 -2.729033 -1.189342 -0.535313 2 6 0 -1.620707 -1.544199 0.142900 3 6 0 -0.777292 -0.555703 0.837231 4 6 0 -1.172471 0.873102 0.720681 5 6 0 -2.406535 1.171728 -0.025988 6 6 0 -3.137583 0.207826 -0.617901 7 1 0 -3.355659 -1.923310 -1.040147 8 1 0 -1.306873 -2.585341 0.216610 9 1 0 -2.696950 2.221508 -0.079879 10 1 0 -4.047697 0.431258 -1.171578 11 8 0 1.934521 1.250642 -0.856107 12 16 0 2.250985 -0.121495 -0.849244 13 8 0 3.203964 -0.947623 -0.221714 14 6 0 -0.449885 1.872773 1.253423 15 1 0 -0.721437 2.914978 1.164785 16 1 0 0.471410 1.726088 1.799067 17 6 0 0.297173 -0.958501 1.536931 18 1 0 0.938897 -0.290944 2.093324 19 1 0 0.595247 -1.992672 1.629924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872991 2.525488 1.487021 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875997 2.469020 1.346811 7 H 1.089141 2.133866 3.470284 3.960649 3.392434 8 H 2.129963 1.089909 2.187478 3.497568 3.922203 9 H 3.441271 3.922815 3.498439 2.187037 1.090543 10 H 2.184045 3.394196 3.962948 3.470273 2.134030 11 O 5.273060 4.631285 3.672084 3.504597 4.420418 12 S 5.102884 4.242456 3.493307 3.895374 4.903332 13 O 5.946194 4.875069 4.138280 4.832839 6.000638 14 C 4.215523 3.778861 2.485539 1.343610 2.440663 15 H 4.875060 4.662317 3.486550 2.137736 2.701188 16 H 4.918525 4.220737 2.773257 2.143093 3.452638 17 C 3.674970 2.442259 1.343987 2.486139 3.780294 18 H 4.601148 3.453459 2.143169 2.774352 4.221707 19 H 4.047768 2.706071 2.139417 3.487723 4.665422 6 7 8 9 10 6 C 0.000000 7 H 2.183480 0.000000 8 H 3.442338 2.493040 0.000000 9 H 2.130385 4.305290 5.012586 0.000000 10 H 1.088479 2.457678 4.305700 2.494257 0.000000 11 O 5.183672 6.172021 5.135380 4.795376 6.046309 12 S 5.403576 5.892150 4.457010 5.528440 6.331100 13 O 6.458115 6.682099 4.818911 6.699574 7.442455 14 C 3.673911 5.302285 4.656629 2.636021 4.571963 15 H 4.042822 5.933791 5.612065 2.435722 4.763556 16 H 4.601270 6.002141 4.924924 3.716771 5.560903 17 C 4.219143 4.573332 2.638716 4.657392 5.305219 18 H 4.921098 5.561157 3.718844 4.924897 6.003939 19 H 4.881489 4.769041 2.442698 5.614383 5.939763 11 12 13 14 15 11 O 0.000000 12 S 1.408175 0.000000 13 O 2.616545 1.408705 0.000000 14 C 3.243849 3.961441 4.845749 0.000000 15 H 3.729361 4.702316 5.678982 1.080642 0.000000 16 H 3.068663 3.687004 4.324250 1.080754 1.799627 17 C 3.645250 3.195589 3.397408 2.941868 4.022424 18 H 3.473744 3.226298 3.304718 2.704778 3.727845 19 H 4.300359 3.519807 3.365426 4.021905 5.102453 16 17 18 19 16 H 0.000000 17 C 2.702978 0.000000 18 H 2.091303 1.080285 0.000000 19 H 3.724663 1.080280 1.796861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192271 0.5740450 0.5219949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4494388956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128311433755E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026491 -0.000034206 -0.000035508 2 6 -0.000004119 0.000007629 0.000030193 3 6 -0.000101543 0.000013725 0.000122726 4 6 -0.000143406 0.000009839 0.000091067 5 6 -0.000128288 -0.000040709 0.000040664 6 6 -0.000039203 -0.000049777 -0.000012956 7 1 0.000012271 0.000000261 -0.000005638 8 1 0.000003985 0.000004119 0.000001893 9 1 -0.000014794 -0.000006749 0.000004871 10 1 -0.000000693 -0.000006997 -0.000003246 11 8 0.000477252 0.000083484 -0.000080283 12 16 0.000554025 0.000084402 -0.000407688 13 8 -0.000196201 -0.000173335 -0.000139719 14 6 -0.000190398 0.000033585 0.000108813 15 1 -0.000018409 0.000001403 0.000008268 16 1 -0.000018584 0.000005430 0.000011297 17 6 -0.000180694 0.000057885 0.000220508 18 1 -0.000024516 0.000003984 0.000023165 19 1 -0.000013179 0.000006028 0.000021571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554025 RMS 0.000134377 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023668996 at pt 143 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.69230 # 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 -2.727886 -1.191159 -0.537188 2 6 0 -1.621040 -1.544202 0.144356 3 6 0 -0.782686 -0.554623 0.843293 4 6 0 -1.179512 0.873613 0.725197 5 6 0 -2.412721 1.170067 -0.023807 6 6 0 -3.139836 0.205089 -0.618793 7 1 0 -3.350809 -1.925898 -1.045433 8 1 0 -1.304720 -2.584635 0.217534 9 1 0 -2.705774 2.219142 -0.076858 10 1 0 -4.049232 0.426919 -1.174296 11 8 0 1.952152 1.254941 -0.859066 12 16 0 2.260217 -0.118949 -0.857829 13 8 0 3.199252 -0.956868 -0.225254 14 6 0 -0.459205 1.874501 1.258674 15 1 0 -0.732175 2.916257 1.169444 16 1 0 0.461371 1.729245 1.805898 17 6 0 0.288405 -0.956000 1.548842 18 1 0 0.926844 -0.287346 2.107689 19 1 0 0.587756 -1.989693 1.642954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346942 0.000000 3 C 2.468747 1.473301 0.000000 4 C 2.873041 2.525500 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439089 2.875937 2.469028 1.346806 7 H 1.089122 2.133868 3.470294 3.960672 3.392452 8 H 2.129973 1.089915 2.187474 3.497553 3.922206 9 H 3.441300 3.922797 3.498388 2.187056 1.090529 10 H 2.184042 3.394154 3.962880 3.470289 2.134025 11 O 5.290536 4.648629 3.694846 3.530244 4.444882 12 S 5.112105 4.254394 3.513244 3.914446 4.918689 13 O 5.939963 4.869988 4.142393 4.840206 6.004887 14 C 4.215484 3.778769 2.485523 1.343583 2.440739 15 H 4.875072 4.662250 3.486536 2.137723 2.701344 16 H 4.918351 4.220498 2.773145 2.143016 3.452666 17 C 3.674892 2.442241 1.343926 2.486092 3.780141 18 H 4.601011 3.453415 2.143041 2.774139 4.221377 19 H 4.047735 2.706111 2.139391 3.487698 4.665302 6 7 8 9 10 6 C 0.000000 7 H 2.183492 0.000000 8 H 3.442332 2.493090 0.000000 9 H 2.130379 4.305295 5.012573 0.000000 10 H 1.088483 2.457672 4.305693 2.494257 0.000000 11 O 5.204638 6.186588 5.148653 4.820561 6.066433 12 S 5.415044 5.897785 4.465959 5.544154 6.340920 13 O 6.456705 6.671957 4.809516 6.706593 7.440166 14 C 3.673908 5.302199 4.656475 2.636189 4.571994 15 H 4.042902 5.933750 5.611929 2.436048 4.763695 16 H 4.601181 6.001906 4.924584 3.716931 5.560859 17 C 4.218957 4.573275 2.638727 4.657202 5.305002 18 H 4.920780 5.561056 3.718884 4.924494 6.003577 19 H 4.881342 4.769045 2.442794 5.614213 5.939577 11 12 13 14 15 11 O 0.000000 12 S 1.408005 0.000000 13 O 2.617073 1.408562 0.000000 14 C 3.268535 3.981041 4.858292 0.000000 15 H 3.752390 4.719822 5.692310 1.080616 0.000000 16 H 3.090214 3.707709 4.340134 1.080747 1.799618 17 C 3.668015 3.221919 3.408878 2.941913 4.022425 18 H 3.497362 3.255846 3.324863 2.704726 3.727697 19 H 4.318487 3.542701 3.372957 4.021914 5.102429 16 17 18 19 16 H 0.000000 17 C 2.703060 0.000000 18 H 2.091503 1.080283 0.000000 19 H 3.724650 1.080273 1.796926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6108179 0.5712587 0.5200639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1564550105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128930104518E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025086 -0.000033371 -0.000031792 2 6 -0.000005580 0.000005655 0.000031445 3 6 -0.000095943 0.000009006 0.000120137 4 6 -0.000132718 0.000006654 0.000083132 5 6 -0.000118412 -0.000039721 0.000036367 6 6 -0.000035636 -0.000047597 -0.000012464 7 1 0.000011722 0.000000367 -0.000005016 8 1 0.000003526 0.000003736 0.000002153 9 1 -0.000013606 -0.000006418 0.000004333 10 1 -0.000000489 -0.000006604 -0.000003045 11 8 0.000455261 0.000079732 -0.000065229 12 16 0.000529337 0.000087356 -0.000384704 13 8 -0.000201021 -0.000155119 -0.000142875 14 6 -0.000171530 0.000030028 0.000093174 15 1 -0.000016373 0.000001311 0.000006600 16 1 -0.000016729 0.000004944 0.000009719 17 6 -0.000179114 0.000051540 0.000214522 18 1 -0.000024332 0.000003142 0.000022296 19 1 -0.000013449 0.000005357 0.000021249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529337 RMS 0.000128009 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025734451 at pt 143 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.96153 # 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 -2.726766 -1.193016 -0.538972 2 6 0 -1.621460 -1.544305 0.145950 3 6 0 -0.788146 -0.553693 0.849466 4 6 0 -1.186363 0.874015 0.729541 5 6 0 -2.418727 1.168354 -0.021741 6 6 0 -3.142004 0.202328 -0.619688 7 1 0 -3.346016 -1.928490 -1.050591 8 1 0 -1.302735 -2.584043 0.218669 9 1 0 -2.714330 2.216736 -0.074022 10 1 0 -4.050681 0.422594 -1.176995 11 8 0 1.969843 1.259406 -0.861604 12 16 0 2.269413 -0.116193 -0.866431 13 8 0 3.194166 -0.966024 -0.229027 14 6 0 -0.468053 1.876114 1.263375 15 1 0 -0.742236 2.917453 1.173300 16 1 0 0.451859 1.732256 1.812068 17 6 0 0.279358 -0.953725 1.561080 18 1 0 0.914447 -0.284024 2.122481 19 1 0 0.579816 -1.986974 1.656471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873079 2.525502 1.487047 0.000000 5 C 2.436900 2.832362 2.526508 1.473017 0.000000 6 C 1.458055 2.439055 2.875870 2.469031 1.346802 7 H 1.089104 2.133870 3.470300 3.960682 3.392468 8 H 2.129985 1.089921 2.187471 3.497528 3.922208 9 H 3.441329 3.922778 3.498328 2.187075 1.090514 10 H 2.184038 3.394112 3.962804 3.470300 2.134021 11 O 5.308163 4.666199 3.717740 3.555546 4.469139 12 S 5.121384 4.266533 3.533324 3.933195 4.933783 13 O 5.933383 4.864696 4.146321 4.847023 6.008586 14 C 4.215424 3.778658 2.485507 1.343559 2.440815 15 H 4.875058 4.662164 3.486522 2.137711 2.701498 16 H 4.918156 4.220243 2.773045 2.142945 3.452695 17 C 3.674814 2.442229 1.343869 2.486047 3.779974 18 H 4.600873 3.453376 2.142921 2.773940 4.221035 19 H 4.047693 2.706149 2.139362 3.487670 4.665163 6 7 8 9 10 6 C 0.000000 7 H 2.183503 0.000000 8 H 3.442327 2.493143 0.000000 9 H 2.130375 4.305301 5.012559 0.000000 10 H 1.088486 2.457667 4.305688 2.494260 0.000000 11 O 5.225602 6.201350 5.162253 4.845436 6.086578 12 S 5.426396 5.903505 4.475262 5.559512 6.350617 13 O 6.454821 6.661478 4.800057 6.712997 7.437387 14 C 3.673894 5.302086 4.656298 2.636364 4.572019 15 H 4.042969 5.933677 5.611768 2.436385 4.763825 16 H 4.601083 6.001644 4.924222 3.717097 5.560808 17 C 4.218759 4.573218 2.638754 4.656990 5.304767 18 H 4.920450 5.560953 3.718936 4.924069 6.003195 19 H 4.881177 4.769041 2.442901 5.614017 5.939365 11 12 13 14 15 11 O 0.000000 12 S 1.407849 0.000000 13 O 2.617567 1.408427 0.000000 14 C 3.292295 3.999886 4.869996 0.000000 15 H 3.774298 4.736406 5.704663 1.080591 0.000000 16 H 3.110689 3.727549 4.355116 1.080739 1.799605 17 C 3.691218 3.248783 3.420635 2.941979 4.022443 18 H 3.521478 3.285985 3.345420 2.704731 3.727600 19 H 4.337264 3.566454 3.381164 4.021940 5.102419 16 17 18 19 16 H 0.000000 17 C 2.703192 0.000000 18 H 2.091825 1.080282 0.000000 19 H 3.724682 1.080267 1.796992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024984 0.5685277 0.5181601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8684529161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129517788184E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023755 -0.000032667 -0.000028252 2 6 -0.000006748 0.000003861 0.000032413 3 6 -0.000090320 0.000004912 0.000117295 4 6 -0.000122716 0.000003922 0.000075771 5 6 -0.000109394 -0.000038747 0.000032487 6 6 -0.000032517 -0.000045700 -0.000011856 7 1 0.000011189 0.000000436 -0.000004427 8 1 0.000003122 0.000003385 0.000002371 9 1 -0.000012527 -0.000006109 0.000003847 10 1 -0.000000330 -0.000006261 -0.000002840 11 8 0.000435450 0.000075597 -0.000051909 12 16 0.000504631 0.000089714 -0.000360902 13 8 -0.000205058 -0.000138181 -0.000146134 14 6 -0.000154380 0.000026829 0.000078913 15 1 -0.000014534 0.000001179 0.000005109 16 1 -0.000015037 0.000004509 0.000008283 17 6 -0.000176887 0.000046105 0.000207691 18 1 -0.000024070 0.000002411 0.000021323 19 1 -0.000013630 0.000004806 0.000020816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504631 RMS 0.000121942 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 = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027894141 at pt 143 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.23075 # 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 -2.725672 -1.194921 -0.540655 2 6 0 -1.621957 -1.544510 0.147676 3 6 0 -0.793658 -0.552904 0.855726 4 6 0 -1.193025 0.874315 0.733706 5 6 0 -2.424563 1.166586 -0.019787 6 6 0 -3.144098 0.199536 -0.620579 7 1 0 -3.341283 -1.931098 -1.055602 8 1 0 -1.300903 -2.583564 0.220009 9 1 0 -2.722636 2.214288 -0.071366 10 1 0 -4.052060 0.418267 -1.179659 11 8 0 1.987632 1.264035 -0.863738 12 16 0 2.278542 -0.113237 -0.875004 13 8 0 3.188705 -0.975103 -0.233055 14 6 0 -0.476443 1.877622 1.267535 15 1 0 -0.751647 2.918572 1.176380 16 1 0 0.442863 1.735135 1.817585 17 6 0 0.270070 -0.951654 1.573587 18 1 0 0.901752 -0.280947 2.137622 19 1 0 0.571475 -1.984489 1.670408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468753 1.473329 0.000000 4 C 2.873106 2.525495 1.487056 0.000000 5 C 2.436941 2.832360 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469028 1.346799 7 H 1.089085 2.133873 3.470302 3.960680 3.392483 8 H 2.130001 1.089927 2.187468 3.497492 3.922210 9 H 3.441358 3.922759 3.498258 2.187094 1.090499 10 H 2.184035 3.394071 3.962720 3.470306 2.134018 11 O 5.325982 4.684017 3.740775 3.580543 4.493241 12 S 5.130691 4.278821 3.553470 3.951580 4.948590 13 O 5.926449 4.859182 4.150050 4.853301 6.011746 14 C 4.215341 3.778528 2.485491 1.343536 2.440890 15 H 4.875019 4.662057 3.486506 2.137700 2.701651 16 H 4.917940 4.219970 2.772955 2.142880 3.452726 17 C 3.674733 2.442225 1.343817 2.486003 3.779792 18 H 4.600730 3.453344 2.142809 2.773752 4.220679 19 H 4.047641 2.706185 2.139330 3.487640 4.665006 6 7 8 9 10 6 C 0.000000 7 H 2.183514 0.000000 8 H 3.442325 2.493200 0.000000 9 H 2.130373 4.305308 5.012545 0.000000 10 H 1.088489 2.457664 4.305685 2.494268 0.000000 11 O 5.246612 6.216352 5.176195 4.870057 6.106800 12 S 5.437609 5.909288 4.484863 5.574495 6.360176 13 O 6.452469 6.650659 4.790512 6.718803 7.434125 14 C 3.673871 5.301946 4.656095 2.636548 4.572036 15 H 4.043023 5.933571 5.611580 2.436736 4.763945 16 H 4.600978 6.001353 4.923833 3.717272 5.560751 17 C 4.218548 4.573163 2.638799 4.656753 5.304513 18 H 4.920106 5.560848 3.719002 4.923618 6.002792 19 H 4.880991 4.769032 2.443021 5.613794 5.939125 11 12 13 14 15 11 O 0.000000 12 S 1.407705 0.000000 13 O 2.618029 1.408299 0.000000 14 C 3.315189 4.017952 4.880893 0.000000 15 H 3.795158 4.752062 5.716081 1.080567 0.000000 16 H 3.130134 3.746496 4.369229 1.080732 1.799589 17 C 3.714815 3.276050 3.432628 2.942066 4.022478 18 H 3.546021 3.316563 3.366321 2.704790 3.727551 19 H 4.356639 3.590931 3.389974 4.021982 5.102424 16 17 18 19 16 H 0.000000 17 C 2.703374 0.000000 18 H 2.092269 1.080281 0.000000 19 H 3.724756 1.080263 1.797061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942901 0.5658546 0.5162837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5856484882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130076190945E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022471 -0.000032073 -0.000024829 2 6 -0.000007613 0.000002252 0.000033089 3 6 -0.000084633 0.000001476 0.000114042 4 6 -0.000113320 0.000001652 0.000068900 5 6 -0.000101143 -0.000037782 0.000028950 6 6 -0.000029806 -0.000044057 -0.000011123 7 1 0.000010662 0.000000468 -0.000003860 8 1 0.000002770 0.000003068 0.000002551 9 1 -0.000011546 -0.000005824 0.000003406 10 1 -0.000000214 -0.000005963 -0.000002625 11 8 0.000417561 0.000070934 -0.000040073 12 16 0.000479484 0.000091413 -0.000336068 13 8 -0.000208298 -0.000122371 -0.000149412 14 6 -0.000138872 0.000023964 0.000065968 15 1 -0.000012885 0.000001010 0.000003789 16 1 -0.000013506 0.000004122 0.000006982 17 6 -0.000173725 0.000041547 0.000199823 18 1 -0.000023694 0.000001791 0.000020238 19 1 -0.000013693 0.000004373 0.000020249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479484 RMS 0.000116064 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030165404 at pt 143 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.49998 # 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 -2.724606 -1.196881 -0.542228 2 6 0 -1.622519 -1.544812 0.149528 3 6 0 -0.799201 -0.552240 0.862044 4 6 0 -1.199503 0.874522 0.737686 5 6 0 -2.430242 1.164761 -0.017944 6 6 0 -3.146130 0.196702 -0.621454 7 1 0 -3.336617 -1.933740 -1.060445 8 1 0 -1.299204 -2.583192 0.221547 9 1 0 -2.730712 2.211793 -0.068889 10 1 0 -4.053387 0.413920 -1.182271 11 8 0 2.005571 1.268829 -0.865478 12 16 0 2.287573 -0.110090 -0.883498 13 8 0 3.182864 -0.984123 -0.237362 14 6 0 -0.484396 1.879036 1.271168 15 1 0 -0.760450 2.919623 1.178718 16 1 0 0.434362 1.737900 1.822465 17 6 0 0.260591 -0.949757 1.586291 18 1 0 0.888817 -0.278074 2.153016 19 1 0 0.562798 -1.982206 1.684685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873122 2.525480 1.487063 0.000000 5 C 2.436981 2.832357 2.526413 1.473069 0.000000 6 C 1.458093 2.438990 2.875718 2.469019 1.346795 7 H 1.089067 2.133876 3.470300 3.960664 3.392496 8 H 2.130019 1.089933 2.187466 3.497446 3.922213 9 H 3.441388 3.922739 3.498178 2.187112 1.090484 10 H 2.184032 3.394030 3.962627 3.470308 2.134015 11 O 5.344043 4.702112 3.763957 3.605290 4.517254 12 S 5.139992 4.291200 3.573596 3.969559 4.963084 13 O 5.919156 4.853428 4.153560 4.859055 6.014383 14 C 4.215236 3.778378 2.485475 1.343514 2.440966 15 H 4.874954 4.661929 3.486491 2.137690 2.701804 16 H 4.917702 4.219678 2.772874 2.142821 3.452759 17 C 3.674651 2.442229 1.343768 2.485960 3.779594 18 H 4.600584 3.453317 2.142704 2.773575 4.220307 19 H 4.047579 2.706221 2.139295 3.487608 4.664829 6 7 8 9 10 6 C 0.000000 7 H 2.183525 0.000000 8 H 3.442325 2.493259 0.000000 9 H 2.130374 4.305316 5.012530 0.000000 10 H 1.088492 2.457663 4.305684 2.494280 0.000000 11 O 5.267735 6.231647 5.190494 4.894499 6.127169 12 S 5.448662 5.915109 4.494700 5.589089 6.369586 13 O 6.449654 6.639493 4.780852 6.724035 7.430390 14 C 3.673839 5.301777 4.655867 2.636744 4.572048 15 H 4.043067 5.933432 5.611365 2.437105 4.764058 16 H 4.600864 6.001032 4.923417 3.717457 5.560687 17 C 4.218323 4.573109 2.638862 4.656491 5.304239 18 H 4.919745 5.560742 3.719083 4.923139 6.002364 19 H 4.880785 4.769017 2.443155 5.613543 5.938857 11 12 13 14 15 11 O 0.000000 12 S 1.407574 0.000000 13 O 2.618461 1.408180 0.000000 14 C 3.337297 4.035222 4.891026 0.000000 15 H 3.815066 4.766795 5.726625 1.080544 0.000000 16 H 3.148614 3.764531 4.382529 1.080723 1.799570 17 C 3.738750 3.303567 3.444789 2.942172 4.022529 18 H 3.570904 3.347410 3.387486 2.704902 3.727547 19 H 4.376546 3.615969 3.399292 4.022040 5.102443 16 17 18 19 16 H 0.000000 17 C 2.703604 0.000000 18 H 2.092833 1.080280 0.000000 19 H 3.724872 1.080260 1.797133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5862157 0.5632421 0.5144340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3082412117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130606454703E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021202 -0.000031568 -0.000021475 2 6 -0.000008170 0.000000827 0.000033465 3 6 -0.000078868 -0.000001293 0.000110263 4 6 -0.000104464 -0.000000158 0.000062436 5 6 -0.000093578 -0.000036807 0.000025698 6 6 -0.000027467 -0.000042637 -0.000010259 7 1 0.000010131 0.000000463 -0.000003307 8 1 0.000002469 0.000002786 0.000002693 9 1 -0.000010648 -0.000005562 0.000002999 10 1 -0.000000136 -0.000005708 -0.000002400 11 8 0.000401333 0.000065586 -0.000029462 12 16 0.000453618 0.000092449 -0.000310135 13 8 -0.000210740 -0.000107531 -0.000152629 14 6 -0.000124922 0.000021418 0.000054267 15 1 -0.000011420 0.000000813 0.000002634 16 1 -0.000012128 0.000003781 0.000005801 17 6 -0.000169415 0.000037810 0.000190828 18 1 -0.000023179 0.000001284 0.000019046 19 1 -0.000013618 0.000004049 0.000019538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453618 RMS 0.000110298 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032578378 at pt 286 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.76922 # 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 -2.723569 -1.198908 -0.543679 2 6 0 -1.623133 -1.545209 0.151500 3 6 0 -0.804755 -0.551685 0.868389 4 6 0 -1.205806 0.874646 0.741475 5 6 0 -2.435780 1.162876 -0.016210 6 6 0 -3.148113 0.193812 -0.622303 7 1 0 -3.332021 -1.936434 -1.065090 8 1 0 -1.297612 -2.582922 0.223277 9 1 0 -2.738585 2.209247 -0.066590 10 1 0 -4.054683 0.409529 -1.184812 11 8 0 2.023721 1.273785 -0.866831 12 16 0 2.296468 -0.106763 -0.891865 13 8 0 3.176636 -0.993106 -0.241974 14 6 0 -0.491945 1.880372 1.274291 15 1 0 -0.768698 2.920617 1.180352 16 1 0 0.426324 1.740576 1.826727 17 6 0 0.250975 -0.947998 1.599115 18 1 0 0.875709 -0.275360 2.168560 19 1 0 0.553858 -1.980084 1.699215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873126 2.525457 1.487067 0.000000 5 C 2.437020 2.832356 2.526357 1.473092 0.000000 6 C 1.458111 2.438960 2.875631 2.469005 1.346793 7 H 1.089049 2.133880 3.470294 3.960636 3.392509 8 H 2.130040 1.089939 2.187465 3.497390 3.922217 9 H 3.441418 3.922720 3.498089 2.187131 1.090468 10 H 2.184030 3.393989 3.962525 3.470306 2.134012 11 O 5.362407 4.720516 3.787296 3.629849 4.541256 12 S 5.149252 4.303605 3.593610 3.987090 4.977241 13 O 5.911497 4.847414 4.156829 4.864305 6.016514 14 C 4.215107 3.778207 2.485459 1.343493 2.441043 15 H 4.874864 4.661781 3.486475 2.137680 2.701959 16 H 4.917440 4.219365 2.772801 2.142767 3.452795 17 C 3.674566 2.442239 1.343722 2.485917 3.779380 18 H 4.600433 3.453297 2.142606 2.773407 4.219918 19 H 4.047510 2.706257 2.139257 3.487572 4.664634 6 7 8 9 10 6 C 0.000000 7 H 2.183536 0.000000 8 H 3.442327 2.493323 0.000000 9 H 2.130377 4.305327 5.012516 0.000000 10 H 1.088494 2.457665 4.305685 2.494297 0.000000 11 O 5.289046 6.247302 5.205169 4.918845 6.147768 12 S 5.459531 5.920945 4.504700 5.603279 6.378833 13 O 6.446384 6.627971 4.771044 6.728719 7.426190 14 C 3.673797 5.301579 4.655612 2.636951 4.572053 15 H 4.043099 5.933261 5.611122 2.437492 4.764165 16 H 4.600742 6.000680 4.922971 3.717654 5.560618 17 C 4.218083 4.573057 2.638945 4.656204 5.303944 18 H 4.919368 5.560634 3.719179 4.922630 6.001912 19 H 4.880559 4.768997 2.443306 5.613264 5.938561 11 12 13 14 15 11 O 0.000000 12 S 1.407455 0.000000 13 O 2.618865 1.408068 0.000000 14 C 3.358709 4.051689 4.900451 0.000000 15 H 3.834139 4.780623 5.736366 1.080522 0.000000 16 H 3.166200 3.781645 4.395083 1.080715 1.799549 17 C 3.762956 3.331171 3.457041 2.942297 4.022596 18 H 3.596023 3.378340 3.408827 2.705065 3.727587 19 H 4.396903 3.641389 3.409003 4.022111 5.102474 16 17 18 19 16 H 0.000000 17 C 2.703883 0.000000 18 H 2.093513 1.080278 0.000000 19 H 3.725028 1.080259 1.797208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782996 0.5606926 0.5126101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0364311328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131109301774E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019926 -0.000031121 -0.000018179 2 6 -0.000008415 -0.000000414 0.000033554 3 6 -0.000073041 -0.000003409 0.000105885 4 6 -0.000096107 -0.000001530 0.000056307 5 6 -0.000086613 -0.000035816 0.000022685 6 6 -0.000025472 -0.000041419 -0.000009267 7 1 0.000009588 0.000000420 -0.000002766 8 1 0.000002214 0.000002540 0.000002798 9 1 -0.000009827 -0.000005322 0.000002621 10 1 -0.000000092 -0.000005491 -0.000002163 11 8 0.000386503 0.000059379 -0.000019822 12 16 0.000426928 0.000092882 -0.000283186 13 8 -0.000212407 -0.000093502 -0.000155726 14 6 -0.000112416 0.000019187 0.000043727 15 1 -0.000010126 0.000000599 0.000001630 16 1 -0.000010898 0.000003484 0.000004735 17 6 -0.000163844 0.000034826 0.000180727 18 1 -0.000022510 0.000000884 0.000017754 19 1 -0.000013393 0.000003824 0.000018686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426928 RMS 0.000104601 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035176643 at pt 286 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.03845 # 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 -2.722565 -1.201013 -0.544994 2 6 0 -1.623783 -1.545695 0.153584 3 6 0 -0.810295 -0.551220 0.874727 4 6 0 -1.211941 0.874699 0.745067 5 6 0 -2.441196 1.160926 -0.014587 6 6 0 -3.150064 0.190851 -0.623114 7 1 0 -3.327503 -1.939204 -1.069507 8 1 0 -1.296101 -2.582747 0.225194 9 1 0 -2.746283 2.206641 -0.064471 10 1 0 -4.055974 0.405066 -1.187264 11 8 0 2.042147 1.278903 -0.867792 12 16 0 2.305191 -0.103268 -0.900056 13 8 0 3.170011 -1.002078 -0.246919 14 6 0 -0.499124 1.881646 1.276921 15 1 0 -0.776452 2.921566 1.181324 16 1 0 0.418715 1.743188 1.830390 17 6 0 0.241285 -0.946337 1.611977 18 1 0 0.862499 -0.272754 2.184146 19 1 0 0.544738 -1.978078 1.713901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873121 2.525426 1.487070 0.000000 5 C 2.437059 2.832357 2.526294 1.473114 0.000000 6 C 1.458130 2.438931 2.875538 2.468985 1.346790 7 H 1.089031 2.133884 3.470285 3.960597 3.392521 8 H 2.130065 1.089945 2.187465 3.497325 3.922222 9 H 3.441449 3.922701 3.497991 2.187150 1.090453 10 H 2.184028 3.393949 3.962413 3.470299 2.134011 11 O 5.381139 4.739262 3.810794 3.654283 4.565331 12 S 5.158434 4.315969 3.613415 4.004131 4.991035 13 O 5.903463 4.841114 4.159832 4.869070 6.018157 14 C 4.214956 3.778017 2.485443 1.343473 2.441122 15 H 4.874750 4.661614 3.486458 2.137670 2.702116 16 H 4.917155 4.219032 2.772736 2.142718 3.452834 17 C 3.674478 2.442257 1.343680 2.485875 3.779150 18 H 4.600278 3.453283 2.142513 2.773248 4.219510 19 H 4.047432 2.706294 2.139217 3.487535 4.664420 6 7 8 9 10 6 C 0.000000 7 H 2.183548 0.000000 8 H 3.442332 2.493390 0.000000 9 H 2.130383 4.305339 5.012502 0.000000 10 H 1.088497 2.457669 4.305689 2.494319 0.000000 11 O 5.310629 6.263389 5.220235 4.943186 6.168689 12 S 5.470192 5.926771 4.514787 5.617052 6.387903 13 O 6.442667 6.616082 4.761046 6.732883 7.421534 14 C 3.673746 5.301353 4.655331 2.637173 4.572054 15 H 4.043122 5.933058 5.610854 2.437900 4.764267 16 H 4.600611 6.000297 4.922495 3.717863 5.560544 17 C 4.217828 4.573006 2.639045 4.655890 5.303628 18 H 4.918974 5.560524 3.719290 4.922092 6.001435 19 H 4.880313 4.768974 2.443473 5.612958 5.938238 11 12 13 14 15 11 O 0.000000 12 S 1.407348 0.000000 13 O 2.619243 1.407964 0.000000 14 C 3.379519 4.067345 4.909227 0.000000 15 H 3.852495 4.793567 5.745384 1.080501 0.000000 16 H 3.182967 3.797831 4.406964 1.080707 1.799524 17 C 3.787354 3.358688 3.469300 2.942440 4.022676 18 H 3.621261 3.409162 3.430248 2.705275 3.727665 19 H 4.417612 3.666998 3.418984 4.022197 5.102518 16 17 18 19 16 H 0.000000 17 C 2.704206 0.000000 18 H 2.094303 1.080277 0.000000 19 H 3.725221 1.080260 1.797285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705674 0.5582092 0.5108110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7704465877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131585202946E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018626 -0.000030714 -0.000014933 2 6 -0.000008366 -0.000001480 0.000033351 3 6 -0.000067176 -0.000004893 0.000100897 4 6 -0.000088208 -0.000002488 0.000050476 5 6 -0.000080195 -0.000034802 0.000019878 6 6 -0.000023782 -0.000040371 -0.000008163 7 1 0.000009030 0.000000344 -0.000002239 8 1 0.000002002 0.000002328 0.000002869 9 1 -0.000009073 -0.000005103 0.000002268 10 1 -0.000000079 -0.000005310 -0.000001914 11 8 0.000372823 0.000052103 -0.000010921 12 16 0.000399477 0.000092853 -0.000255436 13 8 -0.000213346 -0.000080125 -0.000158652 14 6 -0.000101237 0.000017266 0.000034255 15 1 -0.000008995 0.000000379 0.000000769 16 1 -0.000009803 0.000003230 0.000003769 17 6 -0.000157002 0.000032512 0.000169640 18 1 -0.000021682 0.000000590 0.000016385 19 1 -0.000013014 0.000003680 0.000017701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399477 RMS 0.000098971 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038023244 at pt 286 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.30768 # 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 -2.721594 -1.203209 -0.546159 2 6 0 -1.624450 -1.546267 0.155773 3 6 0 -0.815794 -0.550824 0.881023 4 6 0 -1.217920 0.874695 0.748450 5 6 0 -2.446508 1.158907 -0.013074 6 6 0 -3.151998 0.187803 -0.623876 7 1 0 -3.323070 -1.942072 -1.073661 8 1 0 -1.294641 -2.582657 0.227290 9 1 0 -2.753836 2.203970 -0.062535 10 1 0 -4.057283 0.400502 -1.189605 11 8 0 2.060916 1.284177 -0.868346 12 16 0 2.313700 -0.099617 -0.908025 13 8 0 3.162981 -1.011066 -0.252227 14 6 0 -0.505969 1.882877 1.279073 15 1 0 -0.783775 2.922482 1.181672 16 1 0 0.411501 1.745766 1.833473 17 6 0 0.231588 -0.944733 1.624794 18 1 0 0.849269 -0.270200 2.199660 19 1 0 0.535530 -1.976141 1.728644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468709 1.473369 0.000000 4 C 2.873105 2.525388 1.487072 0.000000 5 C 2.437097 2.832358 2.526226 1.473135 0.000000 6 C 1.458150 2.438904 2.875437 2.468960 1.346788 7 H 1.089014 2.133888 3.470272 3.960546 3.392532 8 H 2.130093 1.089951 2.187465 3.497252 3.922228 9 H 3.441482 3.922683 3.497885 2.187169 1.090437 10 H 2.184027 3.393910 3.962293 3.470288 2.134010 11 O 5.400305 4.758378 3.834447 3.678651 4.589560 12 S 5.167499 4.328220 3.632907 4.020638 5.004438 13 O 5.895043 4.834501 4.162539 4.873370 6.019331 14 C 4.214783 3.777808 2.485426 1.343453 2.441203 15 H 4.874614 4.661429 3.486441 2.137661 2.702276 16 H 4.916848 4.218680 2.772678 2.142674 3.452877 17 C 3.674388 2.442282 1.343640 2.485833 3.778903 18 H 4.600118 3.453275 2.142426 2.773095 4.219086 19 H 4.047346 2.706332 2.139174 3.487496 4.664189 6 7 8 9 10 6 C 0.000000 7 H 2.183561 0.000000 8 H 3.442340 2.493460 0.000000 9 H 2.130392 4.305353 5.012489 0.000000 10 H 1.088499 2.457675 4.305696 2.494345 0.000000 11 O 5.332567 6.279980 5.235703 4.967614 6.190028 12 S 5.480621 5.932559 4.524882 5.630389 6.396783 13 O 6.438506 6.603816 4.750814 6.736553 7.416428 14 C 3.673686 5.301100 4.655024 2.637408 4.572050 15 H 4.043137 5.932827 5.610560 2.438329 4.764366 16 H 4.600472 5.999884 4.921991 3.718085 5.560465 17 C 4.217560 4.572957 2.639165 4.655552 5.303292 18 H 4.918563 5.560413 3.719416 4.921524 6.000933 19 H 4.880048 4.768949 2.443656 5.612626 5.937890 11 12 13 14 15 11 O 0.000000 12 S 1.407252 0.000000 13 O 2.619597 1.407866 0.000000 14 C 3.399816 4.082183 4.917416 0.000000 15 H 3.870256 4.805649 5.753759 1.080482 0.000000 16 H 3.198978 3.813084 4.418247 1.080699 1.799497 17 C 3.811854 3.385939 3.481476 2.942599 4.022769 18 H 3.646483 3.439675 3.451651 2.705529 3.727780 19 H 4.438562 3.692595 3.429099 4.022295 5.102573 16 17 18 19 16 H 0.000000 17 C 2.704570 0.000000 18 H 2.095197 1.080275 0.000000 19 H 3.725448 1.080263 1.797365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630463 0.5557952 0.5090358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5105732761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000416 -0.000018 0.000342 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132034544359E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 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 0.000017302 -0.000030327 -0.000011763 2 6 -0.000008041 -0.000002380 0.000032872 3 6 -0.000061321 -0.000005782 0.000095346 4 6 -0.000080753 -0.000003062 0.000044897 5 6 -0.000074274 -0.000033762 0.000017259 6 6 -0.000022369 -0.000039469 -0.000006958 7 1 0.000008455 0.000000236 -0.000001727 8 1 0.000001831 0.000002150 0.000002903 9 1 -0.000008376 -0.000004905 0.000001937 10 1 -0.000000095 -0.000005159 -0.000001655 11 8 0.000360042 0.000043578 -0.000002565 12 16 0.000371495 0.000092539 -0.000227204 13 8 -0.000213622 -0.000067263 -0.000161381 14 6 -0.000091274 0.000015647 0.000025768 15 1 -0.000008014 0.000000164 0.000000037 16 1 -0.000008833 0.000003017 0.000002894 17 6 -0.000148960 0.000030780 0.000157765 18 1 -0.000020700 0.000000393 0.000014963 19 1 -0.000012494 0.000003605 0.000016612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371495 RMS 0.000093440 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041189709 at pt 286 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.57691 # 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 -2.720659 -1.205507 -0.547158 2 6 0 -1.625117 -1.546917 0.158060 3 6 0 -0.821224 -0.550476 0.887239 4 6 0 -1.223747 0.874645 0.751616 5 6 0 -2.451735 1.156815 -0.011674 6 6 0 -3.153933 0.184650 -0.624576 7 1 0 -3.318732 -1.945064 -1.077515 8 1 0 -1.293202 -2.582643 0.229557 9 1 0 -2.761272 2.201225 -0.060787 10 1 0 -4.058637 0.395808 -1.191813 11 8 0 2.080089 1.289599 -0.868467 12 16 0 2.321955 -0.095821 -0.915727 13 8 0 3.155531 -1.020096 -0.257928 14 6 0 -0.512516 1.884086 1.280759 15 1 0 -0.790731 2.923380 1.181429 16 1 0 0.404648 1.748344 1.835987 17 6 0 0.221954 -0.943142 1.637479 18 1 0 0.836100 -0.267643 2.214989 19 1 0 0.526329 -1.974223 1.743346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468687 1.473377 0.000000 4 C 2.873080 2.525345 1.487074 0.000000 5 C 2.437135 2.832362 2.526153 1.473154 0.000000 6 C 1.458169 2.438878 2.875330 2.468929 1.346787 7 H 1.088997 2.133893 3.470256 3.960485 3.392544 8 H 2.130123 1.089958 2.187467 3.497172 3.922236 9 H 3.441516 3.922667 3.497770 2.187189 1.090421 10 H 2.184027 3.393871 3.962165 3.470274 2.134009 11 O 5.419961 4.777879 3.858237 3.702997 4.614017 12 S 5.176409 4.340286 3.651982 4.036563 5.017422 13 O 5.886225 4.827544 4.164917 4.877223 6.020051 14 C 4.214590 3.777581 2.485408 1.343434 2.441286 15 H 4.874458 4.661227 3.486424 2.137652 2.702439 16 H 4.916520 4.218309 2.772627 2.142635 3.452923 17 C 3.674296 2.442314 1.343603 2.485791 3.778643 18 H 4.599954 3.453272 2.142344 2.772950 4.218645 19 H 4.047254 2.706370 2.139129 3.487455 4.663942 6 7 8 9 10 6 C 0.000000 7 H 2.183574 0.000000 8 H 3.442350 2.493535 0.000000 9 H 2.130402 4.305370 5.012477 0.000000 10 H 1.088501 2.457683 4.305705 2.494375 0.000000 11 O 5.354940 6.297143 5.251572 4.992212 6.211874 12 S 5.490791 5.938285 4.534900 5.643274 6.405458 13 O 6.433909 6.591159 4.740298 6.739758 7.410881 14 C 3.673618 5.300821 4.654693 2.637656 4.572042 15 H 4.043144 5.932568 5.610243 2.438778 4.764463 16 H 4.600327 5.999443 4.921460 3.718320 5.560381 17 C 4.217277 4.572909 2.639301 4.655190 5.302937 18 H 4.918136 5.560301 3.719555 4.920929 6.000410 19 H 4.879766 4.768920 2.443854 5.612270 5.937518 11 12 13 14 15 11 O 0.000000 12 S 1.407167 0.000000 13 O 2.619928 1.407776 0.000000 14 C 3.419676 4.096195 4.925079 0.000000 15 H 3.887534 4.816893 5.761575 1.080464 0.000000 16 H 3.214284 3.827394 4.429008 1.080691 1.799468 17 C 3.836347 3.412744 3.493475 2.942773 4.022873 18 H 3.671540 3.469679 3.472934 2.705825 3.727929 19 H 4.459626 3.717975 3.439209 4.022404 5.102638 16 17 18 19 16 H 0.000000 17 C 2.704974 0.000000 18 H 2.096187 1.080274 0.000000 19 H 3.725707 1.080268 1.797448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557651 0.5534549 0.5072844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2571810924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132457771483E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 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 0.000015968 -0.000029938 -0.000008692 2 6 -0.000007459 -0.000003121 0.000032138 3 6 -0.000055543 -0.000006129 0.000089286 4 6 -0.000073731 -0.000003291 0.000039569 5 6 -0.000068811 -0.000032692 0.000014825 6 6 -0.000021208 -0.000038686 -0.000005672 7 1 0.000007866 0.000000099 -0.000001241 8 1 0.000001697 0.000002003 0.000002907 9 1 -0.000007736 -0.000004726 0.000001626 10 1 -0.000000131 -0.000005036 -0.000001389 11 8 0.000347925 0.000033622 0.000005413 12 16 0.000343293 0.000092201 -0.000198931 13 8 -0.000213273 -0.000054840 -0.000163852 14 6 -0.000082412 0.000014318 0.000018168 15 1 -0.000007166 -0.000000037 -0.000000582 16 1 -0.000007979 0.000002844 0.000002103 17 6 -0.000139867 0.000029543 0.000145356 18 1 -0.000019586 0.000000284 0.000013524 19 1 -0.000011846 0.000003581 0.000015445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347925 RMS 0.000088067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044746426 at pt 286 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.84614 # 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 -2.719763 -1.207921 -0.547975 2 6 0 -1.625761 -1.547640 0.160436 3 6 0 -0.826553 -0.550152 0.893336 4 6 0 -1.229431 0.874565 0.754548 5 6 0 -2.456892 1.154645 -0.010389 6 6 0 -3.155886 0.181377 -0.625198 7 1 0 -3.314497 -1.948205 -1.081031 8 1 0 -1.291748 -2.582695 0.231986 9 1 0 -2.768620 2.198399 -0.059232 10 1 0 -4.060066 0.390952 -1.193861 11 8 0 2.099716 1.295152 -0.868112 12 16 0 2.329917 -0.091892 -0.923121 13 8 0 3.147652 -1.029195 -0.264054 14 6 0 -0.518797 1.885295 1.281984 15 1 0 -0.797381 2.924276 1.180623 16 1 0 0.398125 1.750957 1.837937 17 6 0 0.212459 -0.941521 1.649947 18 1 0 0.823081 -0.265027 2.230019 19 1 0 0.517235 -1.972274 1.757904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873047 2.525297 1.487074 0.000000 5 C 2.437173 2.832367 2.526076 1.473172 0.000000 6 C 1.458189 2.438853 2.875217 2.468894 1.346785 7 H 1.088980 2.133898 3.470237 3.960414 3.392556 8 H 2.130157 1.089965 2.187470 3.497085 3.922246 9 H 3.441551 3.922651 3.497649 2.187209 1.090405 10 H 2.184028 3.393833 3.962029 3.470256 2.134009 11 O 5.440151 4.797766 3.882125 3.727350 4.638762 12 S 5.185124 4.352089 3.670533 4.051859 5.029958 13 O 5.876998 4.820212 4.166933 4.880645 6.020334 14 C 4.214378 3.777338 2.485390 1.343415 2.441372 15 H 4.874284 4.661011 3.486407 2.137644 2.702606 16 H 4.916173 4.217923 2.772582 2.142600 3.452974 17 C 3.674201 2.442351 1.343568 2.485750 3.778368 18 H 4.599787 3.453274 2.142267 2.772812 4.218189 19 H 4.047155 2.706409 2.139082 3.487413 4.663680 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442364 2.493612 0.000000 9 H 2.130415 4.305389 5.012467 0.000000 10 H 1.088504 2.457694 4.305717 2.494409 0.000000 11 O 5.377811 6.314934 5.267822 5.017055 6.234309 12 S 5.500678 5.943924 4.544758 5.655689 6.413916 13 O 6.428880 6.578099 4.729449 6.742521 7.404901 14 C 3.673543 5.300519 4.654341 2.637916 4.572030 15 H 4.043145 5.932286 5.609905 2.439246 4.764558 16 H 4.600175 5.998978 4.920904 3.718566 5.560295 17 C 4.216982 4.572863 2.639452 4.654807 5.302565 18 H 4.917694 5.560188 3.719708 4.920310 5.999865 19 H 4.879467 4.768889 2.444067 5.611893 5.937124 11 12 13 14 15 11 O 0.000000 12 S 1.407093 0.000000 13 O 2.620238 1.407692 0.000000 14 C 3.439155 4.109371 4.932274 0.000000 15 H 3.904425 4.827318 5.768909 1.080446 0.000000 16 H 3.228912 3.840750 4.439314 1.080683 1.799437 17 C 3.860708 3.438920 3.505202 2.942961 4.022987 18 H 3.696265 3.498975 3.493993 2.706157 3.728107 19 H 4.480656 3.742933 3.449174 4.022523 5.102711 16 17 18 19 16 H 0.000000 17 C 2.705411 0.000000 18 H 2.097262 1.080271 0.000000 19 H 3.725995 1.080275 1.797533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487541 0.5511930 0.5055571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0107515472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q3\DA\exo\da_q3_llt15_pm6_exo_IRC_redo2.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132855496061E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 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 0.000014640 -0.000029526 -0.000005769 2 6 -0.000006645 -0.000003707 0.000031177 3 6 -0.000049910 -0.000006004 0.000082861 4 6 -0.000067137 -0.000003220 0.000034485 5 6 -0.000063787 -0.000031601 0.000012581 6 6 -0.000020257 -0.000038004 -0.000004337 7 1 0.000007268 -0.000000060 -0.000000787 8 1 0.000001596 0.000001891 0.000002879 9 1 -0.000007151 -0.000004566 0.000001343 10 1 -0.000000188 -0.000004937 -0.000001115 11 8 0.000336256 0.000022094 0.000013133 12 16 0.000315341 0.000092020 -0.000171023 13 8 -0.000212419 -0.000042718 -0.000166086 14 6 -0.000074545 0.000013269 0.000011364 15 1 -0.000006441 -0.000000215 -0.000001104 16 1 -0.000007226 0.000002706 0.000001385 17 6 -0.000129948 0.000028728 0.000132702 18 1 -0.000018358 0.000000248 0.000012087 19 1 -0.000011087 0.000003603 0.000014224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336256 RMS 0.000082933 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048813406 at pt 381 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 12.11536 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11536 2 -0.00952 -11.84614 3 -0.00948 -11.57691 4 -0.00943 -11.30768 5 -0.00938 -11.03845 6 -0.00933 -10.76922 7 -0.00928 -10.49998 8 -0.00922 -10.23075 9 -0.00917 -9.96153 10 -0.00910 -9.69230 11 -0.00904 -9.42307 12 -0.00897 -9.15384 13 -0.00890 -8.88462 14 -0.00882 -8.61538 15 -0.00874 -8.34615 16 -0.00865 -8.07691 17 -0.00856 -7.80767 18 -0.00846 -7.53842 19 -0.00835 -7.26918 20 -0.00823 -6.99993 21 -0.00811 -6.73068 22 -0.00798 -6.46142 23 -0.00784 -6.19217 24 -0.00768 -5.92292 25 -0.00752 -5.65367 26 -0.00734 -5.38442 27 -0.00716 -5.11518 28 -0.00695 -4.84593 29 -0.00673 -4.57669 30 -0.00649 -4.30744 31 -0.00623 -4.03820 32 -0.00595 -3.76896 33 -0.00564 -3.49972 34 -0.00531 -3.23049 35 -0.00494 -2.96126 36 -0.00455 -2.69203 37 -0.00411 -2.42280 38 -0.00365 -2.15358 39 -0.00315 -1.88436 40 -0.00262 -1.61515 41 -0.00207 -1.34593 42 -0.00151 -1.07672 43 -0.00098 -0.80752 44 -0.00050 -0.53833 45 -0.00015 -0.26917 46 0.00000 0.00000 47 -0.00020 0.26917 48 -0.00092 0.53828 49 -0.00238 0.80745 50 -0.00479 1.07665 51 -0.00829 1.34586 52 -0.01286 1.61509 53 -0.01834 1.88431 54 -0.02446 2.15354 55 -0.03090 2.42277 56 -0.03734 2.69199 57 -0.04346 2.96118 58 -0.04898 3.23028 59 -0.05367 3.49918 60 -0.05741 3.76763 61 -0.06030 4.03567 62 -0.06253 4.30382 63 -0.06426 4.57202 64 -0.06563 4.84025 65 -0.06674 5.10878 66 -0.06767 5.37758 67 -0.06845 5.64647 68 -0.06911 5.91536 69 -0.06967 6.18420 70 -0.07014 6.45299 71 -0.07056 6.72181 72 -0.07092 6.99070 73 -0.07125 7.25969 74 -0.07155 7.52875 75 -0.07183 7.79787 76 -0.07209 8.06701 77 -0.07234 8.33618 78 -0.07257 8.60536 79 -0.07278 8.87455 80 -0.07298 9.14374 81 -0.07318 9.41295 82 -0.07336 9.68216 83 -0.07353 9.95139 84 -0.07370 10.22062 85 -0.07385 10.48986 86 -0.07400 10.75910 87 -0.07413 11.02834 88 -0.07426 11.29759 89 -0.07438 11.56684 90 -0.07450 11.83609 91 -0.07460 12.10534 92 -0.07470 12.37459 93 -0.07479 12.64384 94 -0.07487 12.91309 95 -0.07494 13.18234 96 -0.07500 13.45159 97 -0.07506 13.72084 98 -0.07510 13.99009 99 -0.07514 14.25934 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719763 -1.207921 -0.547975 2 6 0 -1.625761 -1.547640 0.160436 3 6 0 -0.826553 -0.550152 0.893336 4 6 0 -1.229431 0.874565 0.754548 5 6 0 -2.456892 1.154645 -0.010389 6 6 0 -3.155886 0.181377 -0.625198 7 1 0 -3.314497 -1.948205 -1.081031 8 1 0 -1.291748 -2.582695 0.231986 9 1 0 -2.768620 2.198399 -0.059232 10 1 0 -4.060066 0.390952 -1.193861 11 8 0 2.099716 1.295152 -0.868112 12 16 0 2.329917 -0.091892 -0.923121 13 8 0 3.147652 -1.029195 -0.264054 14 6 0 -0.518797 1.885295 1.281984 15 1 0 -0.797381 2.924276 1.180623 16 1 0 0.398125 1.750957 1.837937 17 6 0 0.212459 -0.941521 1.649947 18 1 0 0.823081 -0.265027 2.230019 19 1 0 0.517235 -1.972274 1.757904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873047 2.525297 1.487074 0.000000 5 C 2.437173 2.832367 2.526076 1.473172 0.000000 6 C 1.458189 2.438853 2.875217 2.468894 1.346785 7 H 1.088980 2.133898 3.470237 3.960414 3.392556 8 H 2.130157 1.089965 2.187470 3.497085 3.922246 9 H 3.441551 3.922651 3.497649 2.187209 1.090405 10 H 2.184028 3.393833 3.962029 3.470256 2.134009 11 O 5.440151 4.797766 3.882125 3.727350 4.638762 12 S 5.185124 4.352089 3.670533 4.051859 5.029958 13 O 5.876998 4.820212 4.166933 4.880645 6.020334 14 C 4.214378 3.777338 2.485390 1.343415 2.441372 15 H 4.874284 4.661011 3.486407 2.137644 2.702606 16 H 4.916173 4.217923 2.772582 2.142600 3.452974 17 C 3.674201 2.442351 1.343568 2.485750 3.778368 18 H 4.599787 3.453274 2.142267 2.772812 4.218189 19 H 4.047155 2.706409 2.139082 3.487413 4.663680 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442364 2.493612 0.000000 9 H 2.130415 4.305389 5.012467 0.000000 10 H 1.088504 2.457694 4.305717 2.494409 0.000000 11 O 5.377811 6.314934 5.267822 5.017055 6.234309 12 S 5.500678 5.943924 4.544758 5.655689 6.413916 13 O 6.428880 6.578099 4.729449 6.742521 7.404901 14 C 3.673543 5.300519 4.654341 2.637916 4.572030 15 H 4.043145 5.932286 5.609905 2.439246 4.764558 16 H 4.600175 5.998978 4.920904 3.718566 5.560295 17 C 4.216982 4.572863 2.639452 4.654807 5.302565 18 H 4.917694 5.560188 3.719708 4.920310 5.999865 19 H 4.879467 4.768889 2.444067 5.611893 5.937124 11 12 13 14 15 11 O 0.000000 12 S 1.407093 0.000000 13 O 2.620238 1.407692 0.000000 14 C 3.439155 4.109371 4.932274 0.000000 15 H 3.904425 4.827318 5.768909 1.080446 0.000000 16 H 3.228912 3.840750 4.439314 1.080683 1.799437 17 C 3.860708 3.438920 3.505202 2.942961 4.022987 18 H 3.696265 3.498975 3.493993 2.706157 3.728107 19 H 4.480656 3.742933 3.449174 4.022523 5.102711 16 17 18 19 16 H 0.000000 17 C 2.705411 0.000000 18 H 2.097262 1.080271 0.000000 19 H 3.725995 1.080275 1.797533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487541 0.5511930 0.5055571 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52335 -0.50565 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 1 1 C 1S 0.00048 -0.00168 0.33618 0.37055 -0.17394 2 1PX 0.00041 -0.00043 0.07567 0.00355 -0.09963 3 1PY 0.00016 -0.00057 0.07562 0.06486 0.09165 4 1PZ 0.00024 -0.00034 0.06442 0.01259 -0.05579 5 2 C 1S 0.00184 -0.00154 0.35225 0.13571 -0.37736 6 1PX 0.00111 0.00026 -0.03270 -0.15541 -0.02772 7 1PY 0.00076 -0.00099 0.11394 0.00311 -0.01097 8 1PZ 0.00048 0.00010 -0.00443 -0.10902 -0.02395 9 3 C 1S 0.00644 -0.00296 0.39372 -0.30492 -0.30154 10 1PX 0.00367 0.00047 -0.05093 -0.13524 -0.05272 11 1PY 0.00053 -0.00186 0.02764 -0.06457 0.19653 12 1PZ -0.00009 0.00063 -0.03498 -0.10610 -0.01633 13 4 C 1S 0.00386 -0.00534 0.38986 -0.29951 0.30710 14 1PX 0.00204 -0.00121 -0.02753 -0.14921 -0.05662 15 1PY -0.00083 -0.00012 -0.05776 -0.03282 0.19505 16 1PZ 0.00025 0.00030 -0.02542 -0.10122 -0.02121 17 5 C 1S 0.00078 -0.00284 0.34854 0.13741 0.38019 18 1PX 0.00061 -0.00091 0.03779 -0.12330 0.03275 19 1PY -0.00027 0.00062 -0.11143 -0.10149 0.00985 20 1PZ 0.00023 -0.00031 0.00761 -0.09674 0.01987 21 6 C 1S 0.00035 -0.00193 0.33320 0.36821 0.17402 22 1PX 0.00031 -0.00079 0.10426 0.04049 0.03150 23 1PY -0.00003 -0.00007 -0.01360 -0.05044 0.13790 24 1PZ 0.00016 -0.00048 0.06761 0.01929 0.04067 25 7 H 1S 0.00006 -0.00043 0.09944 0.14388 -0.07032 26 8 H 1S 0.00088 -0.00017 0.11036 0.03127 -0.17436 27 9 H 1S 0.00022 -0.00097 0.10883 0.03206 0.17538 28 10 H 1S 0.00003 -0.00051 0.09808 0.14232 0.06974 29 11 O 1S 0.45222 -0.58341 -0.00964 0.00777 0.00064 30 1PX 0.06274 -0.01656 -0.00245 0.00409 0.00030 31 1PY -0.25286 0.17719 0.00331 -0.00236 0.00049 32 1PZ 0.01173 0.02090 0.00143 -0.00326 0.00007 33 12 S 1S 0.63384 0.00292 -0.00392 0.00334 0.00033 34 1PX 0.11933 0.19769 -0.00407 0.00784 0.00539 35 1PY 0.09411 -0.43732 -0.00510 0.00318 0.00045 36 1PZ 0.14572 0.11434 0.00275 -0.00513 -0.00190 37 1D 0 -0.04959 0.02133 0.00079 -0.00100 -0.00031 38 1D+1 0.03141 0.03209 -0.00024 0.00068 0.00054 39 1D-1 -0.03581 -0.04019 0.00008 -0.00047 -0.00024 40 1D+2 -0.06671 0.04807 0.00120 -0.00121 -0.00012 41 1D-2 -0.07008 -0.02650 0.00049 -0.00081 -0.00074 42 13 O 1S 0.44705 0.58727 -0.00012 0.00484 0.00610 43 1PX -0.13802 -0.11213 -0.00086 0.00146 0.00103 44 1PY 0.19337 0.10662 -0.00113 0.00189 0.00156 45 1PZ -0.10366 -0.09520 0.00112 -0.00297 -0.00198 46 14 C 1S 0.00335 -0.00440 0.18746 -0.33189 0.30928 47 1PX 0.00078 -0.00031 -0.05327 0.03029 -0.08662 48 1PY -0.00167 0.00154 -0.08340 0.10054 -0.03998 49 1PZ -0.00039 0.00107 -0.04056 0.02537 -0.05792 50 15 H 1S 0.00086 -0.00149 0.06205 -0.11235 0.13978 51 16 H 1S 0.00314 -0.00276 0.06710 -0.14767 0.09166 52 17 C 1S 0.00876 0.00084 0.18957 -0.33641 -0.30289 53 1PX 0.00222 0.00186 -0.08299 0.07288 0.08441 54 1PY 0.00210 -0.00147 0.03575 -0.06502 0.02145 55 1PZ -0.00342 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-0.11025 0.01385 0.00669 57 19 H 1S 0.10728 -0.19557 -0.19306 0.00263 -0.00316 16 17 18 19 20 O O O O O Eigenvalues -- -0.54387 -0.52774 -0.52335 -0.50565 -0.49248 1 1 C 1S -0.00039 0.02925 0.05045 -0.06242 0.00285 2 1PX -0.00385 0.22223 0.19703 0.07442 -0.20983 3 1PY -0.00392 0.10204 0.15064 0.05710 -0.03762 4 1PZ -0.00303 0.18201 0.15864 0.11337 0.28435 5 2 C 1S -0.00070 0.06586 -0.02417 0.07100 -0.00602 6 1PX 0.00225 -0.16320 -0.17832 -0.07197 -0.20258 7 1PY -0.00253 0.42366 -0.00296 -0.13720 -0.05243 8 1PZ 0.00130 -0.03792 -0.12265 -0.01679 0.30049 9 3 C 1S 0.00096 0.04484 -0.05643 0.00782 -0.01152 10 1PX -0.00276 -0.14359 0.30280 0.06457 -0.24619 11 1PY 0.00290 -0.02883 -0.14234 0.07059 -0.05253 12 1PZ -0.00147 -0.10067 0.20677 0.14030 0.32065 13 4 C 1S 0.00237 -0.04264 -0.05354 -0.01027 0.00885 14 1PX -0.00174 0.12671 0.18765 -0.17141 -0.21044 15 1PY -0.00482 0.06443 0.31730 -0.00188 -0.02465 16 1PZ -0.00079 0.09962 0.14323 -0.03412 0.34222 17 5 C 1S 0.00106 -0.06511 -0.02683 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0.01501 -0.00009 0.00237 0.00063 0.00077 38 1D+1 0.02319 0.00010 0.00103 0.00033 0.00033 39 1D-1 -0.02994 -0.00137 0.00123 -0.00220 -0.00217 40 1D+2 0.03466 -0.00069 0.00112 -0.00144 -0.00713 41 1D-2 -0.02036 -0.00041 0.00061 -0.00164 -0.00368 42 13 O 1S -0.33201 -0.00128 -0.00519 -0.00070 -0.00057 43 1PX -0.36456 -0.00553 -0.01255 -0.01638 -0.04606 44 1PY 0.28923 -0.00224 0.01397 -0.00365 -0.01628 45 1PZ -0.32119 -0.00219 0.01693 0.00545 0.02283 46 14 C 1S -0.00126 -0.02376 0.02021 -0.03821 0.00962 47 1PX 0.00562 -0.11276 -0.23762 -0.27497 -0.08049 48 1PY -0.00164 -0.06885 -0.21184 0.37822 -0.08245 49 1PZ 0.00218 -0.06698 -0.16608 -0.09615 0.24280 50 15 H 1S -0.00256 -0.02607 -0.08667 0.29986 -0.05546 51 16 H 1S 0.00444 -0.09612 -0.18780 -0.23656 0.05037 52 17 C 1S -0.00173 0.02283 0.02217 0.03608 -0.01159 53 1PX 0.00240 0.11383 -0.27881 -0.02475 -0.17273 54 1PY -0.00199 0.00810 0.02478 0.48058 -0.09594 55 1PZ -0.00066 0.09984 -0.22353 0.09639 0.18651 56 18 H 1S -0.00091 0.09642 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populations: 1 1 1 C 1S 1.10754 2 1PX 1.00276 3 1PY 1.01216 4 1PZ 1.00106 5 2 C 1S 1.11385 6 1PX 1.00464 7 1PY 1.06356 8 1PZ 1.00608 9 3 C 1S 1.08984 10 1PX 0.94424 11 1PY 0.94697 12 1PZ 0.94983 13 4 C 1S 1.08916 14 1PX 0.95875 15 1PY 0.95315 16 1PZ 0.96699 17 5 C 1S 1.11394 18 1PX 0.98713 19 1PY 1.06193 20 1PZ 0.98657 21 6 C 1S 1.10688 22 1PX 1.04730 23 1PY 0.97800 24 1PZ 1.02371 25 7 H 1S 0.85483 26 8 H 1S 0.84752 27 9 H 1S 0.84936 28 10 H 1S 0.85186 29 11 O 1S 1.86961 30 1PX 1.59740 31 1PY 1.47588 32 1PZ 1.62767 33 12 S 1S 1.90034 34 1PX 0.79957 35 1PY 0.79534 36 1PZ 0.82561 37 1D 0 0.07695 38 1D+1 0.02933 39 1D-1 0.10732 40 1D+2 0.15218 41 1D-2 0.16765 42 13 O 1S 1.86967 43 1PX 1.58046 44 1PY 1.50807 45 1PZ 1.61839 46 14 C 1S 1.12543 47 1PX 1.08359 48 1PY 1.08507 49 1PZ 1.03597 50 15 H 1S 0.84280 51 16 H 1S 0.84100 52 17 C 1S 1.12493 53 1PX 1.05301 54 1PY 1.15027 55 1PZ 1.06173 56 18 H 1S 0.83801 57 19 H 1S 0.83713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123511 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188138 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930880 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968044 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149570 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155894 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 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0.000000 14 C 0.000000 4.330058 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842797 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840996 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.389948 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838012 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.837125 Mulliken charges: 1 1 C -0.123511 2 C -0.188138 3 C 0.069120 4 C 0.031956 5 C -0.149570 6 C -0.155894 7 H 0.145166 8 H 0.152481 9 H 0.150637 10 H 0.148142 11 O -0.570560 12 S 1.145710 13 O -0.576603 14 C -0.330058 15 H 0.157203 16 H 0.159004 17 C -0.389948 18 H 0.161988 19 H 0.162875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021654 2 C -0.035657 3 C 0.069120 4 C 0.031956 5 C 0.001067 6 C -0.007752 11 O -0.570560 12 S 1.145710 13 O -0.576603 14 C -0.013851 17 C -0.065084 APT charges: 1 1 C -0.123511 2 C -0.188138 3 C 0.069120 4 C 0.031956 5 C -0.149570 6 C -0.155894 7 H 0.145166 8 H 0.152481 9 H 0.150637 10 H 0.148142 11 O -0.570560 12 S 1.145710 13 O -0.576603 14 C -0.330058 15 H 0.157203 16 H 0.159004 17 C -0.389948 18 H 0.161988 19 H 0.162875 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021654 2 C -0.035657 3 C 0.069120 4 C 0.031956 5 C 0.001067 6 C -0.007752 11 O -0.570560 12 S 1.145710 13 O -0.576603 14 C -0.013851 17 C -0.065084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1788 Y= 0.1587 Z= -1.4935 Tot= 1.9093 N-N= 3.220107515472D+02 E-N=-5.727574615598D+02 KE=-3.406297686992D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.191307 -0.896648 2 O -1.120921 -0.872170 3 O -1.089569 -1.101304 4 O -1.012285 -1.020378 5 O -0.989850 -1.003147 6 O -0.902551 -0.908384 7 O -0.835594 -0.851824 8 O -0.766890 -0.772545 9 O -0.739159 -0.583818 10 O -0.719349 -0.733090 11 O -0.628388 -0.623458 12 O -0.604663 -0.575765 13 O -0.592108 -0.610119 14 O -0.562759 -0.378581 15 O -0.547149 -0.369390 16 O -0.543875 -0.359167 17 O -0.527736 -0.524408 18 O -0.523355 -0.497285 19 O -0.505646 -0.527440 20 O -0.492483 -0.492125 21 O -0.486081 -0.487841 22 O -0.448119 -0.440119 23 O -0.443400 -0.269155 24 O -0.442643 -0.262547 25 O -0.426347 -0.439254 26 O -0.399806 -0.419020 27 O -0.397838 -0.415774 28 O -0.355253 -0.238360 29 O -0.318695 -0.358373 30 V -0.028061 -0.309531 31 V -0.016916 -0.114798 32 V 0.013921 -0.075603 33 V 0.038139 -0.271293 34 V 0.039234 -0.269357 35 V 0.094404 -0.236247 36 V 0.108410 -0.000183 37 V 0.140476 -0.217017 38 V 0.143306 -0.212608 39 V 0.154497 -0.227160 40 V 0.167845 -0.196065 41 V 0.189318 -0.199381 42 V 0.196958 -0.212805 43 V 0.198763 -0.222324 44 V 0.211705 -0.207875 45 V 0.215166 -0.222590 46 V 0.218267 -0.240289 47 V 0.219634 -0.233156 48 V 0.222882 -0.222086 49 V 0.224290 -0.201868 50 V 0.227987 -0.219444 51 V 0.229131 -0.251697 52 V 0.240626 -0.246337 53 V 0.300766 -0.040130 54 V 0.308845 -0.111759 55 V 0.312281 -0.083029 56 V 0.323351 -0.089595 57 V 0.350213 -0.034485 Total kinetic energy from orbitals=-3.406297686992D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.260 -13.841 114.521 39.661 -1.433 43.579 This type of calculation cannot be archived. Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 5 minutes 48.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 21 11:00:19 2017.